#------------------------------------------------------------------------------ #$Date: 2022-07-01 02:56:48 +0100 (Fri, 01 Jul 2022) $ #$Revision: 276466 $ #$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244119.cif $ #------------------------------------------------------------------------------ # # 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_2244119 loop_ _publ_author_name 'Ceglarska, Magdalena' 'Krebs, Christoph' 'N\"ather, Christian' _publ_section_title ; Syntheses, crystal structures and properties of tetrakis(3-methylpyridine-\kN)bis(isothiocyanato-\kN)manganese(II) and tetrakis(3-methylpyridine-\kN)bis(isothiocyanato-\kN)iron(II) ; _journal_coeditor_code HB8024 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 755 _journal_page_last 760 _journal_paper_doi 10.1107/S2056989022006491 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac '[Mn (N C S)2 (C6 H7 N)4]' _chemical_formula_moiety 'C26 H28 Mn N6 S2' _chemical_formula_sum 'C26 H28 Mn N6 S2' _chemical_formula_weight 543.60 _chemical_name_systematic Tetrakis(3-methylpyridine-\kN)bis(isothiocyanato-\kN)manganese(II) _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3-ac4 (compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.47811(10) _cell_length_b 8.93570(6) _cell_length_c 17.36177(10) _cell_measurement_reflns_used 12231 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 79.1610 _cell_measurement_theta_min 5.0510 _cell_volume 2711.55(3) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2021) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2021) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2021) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 1999) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2016/6 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0214 _diffrn_reflns_av_unetI/netI 0.0084 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 23041 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 79.797 _diffrn_reflns_theta_min 5.061 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.596 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.78598 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysalisPro; Rigaku OD, 2021) ; _exptl_crystal_colour 'intense colourless' _exptl_crystal_density_diffrn 1.332 _exptl_crystal_description block _exptl_crystal_F_000 1132 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.451 _refine_diff_density_min -0.346 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 162 _refine_ls_number_reflns 2918 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0282 _refine_ls_R_factor_gt 0.0277 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.4595P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0777 _refine_ls_wR_factor_ref 0.0782 _reflns_number_gt 2841 _reflns_number_total 2918 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8024sup1.cif _cod_data_source_block 1 _cod_database_code 2244119 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_file ; 0 0 1 0.08 0.06 0 0 2 2646.58 36.59 0 0 2 2683.80 36.58 0 0 -3 0.03 0.19 0 0 3 -0.16 0.18 0 0 3 0.03 0.17 0 0 4 1985.47 27.46 0 0 -4 1985.13 27.47 0 0 -5 0.21 0.29 0 0 5 0.28 0.29 0 0 5 -0.01 0.29 0 0 -6 302.08 4.69 0 0 6 300.89 4.63 0 0 6 312.28 4.68 0 0 -6 296.51 4.63 0 0 -7 0.14 0.41 0 0 -7 0.23 0.36 0 0 7 -0.10 0.39 0 0 7 0.25 0.39 0 0 -8 216.33 3.77 0 0 8 217.10 3.65 0 0 8 221.05 3.74 0 0 -8 220.68 3.67 0 0 -9 0.27 0.56 0 0 9 -0.36 0.48 0 0 9 0.16 0.51 0 0 -9 -0.04 0.53 0 0 -10 808.40 11.78 0 0 10 823.18 11.78 0 0 -10 799.57 11.91 0 0 10 777.53 10.98 0 0 10 847.43 11.92 0 0 -11 -0.32 0.66 0 0 11 0.02 0.58 0 0 -11 0.03 0.72 0 0 11 0.57 0.68 0 0 11 0.13 0.27 0 0 -12 577.93 9.03 0 0 12 572.84 8.97 0 0 -12 591.35 9.29 0 0 12 583.24 9.21 0 0 12 571.77 8.05 0 0 -13 -0.26 0.73 0 0 13 0.40 0.76 0 0 -13 -0.50 0.85 0 0 13 -0.31 0.81 0 0 13 0.07 0.37 0 0 -14 1109.15 15.40 0 0 -14 1061.83 16.48 0 0 14 1095.53 16.51 0 0 -14 1117.40 16.92 0 0 14 1107.15 16.78 0 0 14 1124.02 15.42 0 0 -15 -0.14 0.39 0 0 -15 -0.25 0.96 0 0 15 0.12 0.91 0 0 -15 0.79 0.74 0 0 15 0.35 0.43 0 0 -16 120.37 1.90 0 0 16 119.33 1.93 0 0 -17 0.34 0.45 0 0 17 0.19 0.46 0 0 -18 44.90 0.90 0 0 18 44.83 0.92 0 0 -19 0.28 0.38 0 0 19 -0.27 0.38 0 0 -20 53.17 0.92 0 0 -21 0.03 0.24 0 0 -22 120.85 1.69 0 0 22 118.06 1.69 0 1 0 -0.06 0.09 0 -1 0 -0.03 0.10 0 1 0 -0.03 0.11 0 1 0 0.12 0.09 0 1 1 0.07 0.14 0 1 -1 -0.06 0.13 0 1 -2 0.09 0.16 0 -1 -2 0.10 0.15 0 -1 2 0.05 0.15 0 -1 -3 0.53 0.21 0 1 -3 0.07 0.22 0 -1 -4 0.22 0.27 0 1 -4 0.05 0.25 0 1 4 0.22 0.27 0 1 -5 -0.06 0.30 0 1 -5 0.37 0.31 0 -1 5 0.06 0.29 0 -1 -5 0.27 0.29 0 1 5 0.31 0.30 0 -1 -5 0.36 0.31 0 1 5 0.12 0.30 0 1 -6 0.05 0.09 0 1 6 0.14 0.09 0 1 -6 0.04 0.38 0 1 -6 -0.12 0.36 0 1 6 0.32 0.31 0 -1 -6 0.03 0.38 0 -1 -6 0.22 0.36 0 1 6 0.41 0.35 0 1 6 -0.04 0.37 0 -1 -6 -0.06 0.35 0 1 -7 0.05 0.44 0 1 -7 -0.04 0.40 0 1 7 -0.03 0.37 0 -1 -7 0.09 0.40 0 -1 -7 -0.02 0.46 0 -1 7 0.15 0.40 0 1 7 0.46 0.43 0 -1 -7 1.24 0.42 0 1 -8 0.82 0.49 0 1 8 0.29 0.49 0 -1 8 0.77 0.46 0 -1 -8 0.12 0.47 0 -1 -8 -0.26 0.57 0 1 -8 -0.10 0.52 0 1 8 0.18 0.45 0 1 -9 0.13 0.52 0 -1 9 0.59 0.52 0 1 9 -0.06 0.55 0 -1 -9 -0.15 0.50 0 -1 -9 -0.49 0.58 0 1 -9 1.04 0.57 0 1 9 -0.10 0.52 0 1 10 0.24 0.56 0 -1 10 0.74 0.65 0 1 -10 -0.26 0.55 0 1 10 0.01 0.26 0 -1 -10 0.02 0.56 0 -1 -10 0.24 0.67 0 1 -10 2.29 0.70 0 -1 10 -0.16 0.57 0 1 10 0.22 0.62 0 1 11 0.26 0.63 0 -1 11 0.32 0.72 0 1 -11 0.37 0.61 0 -1 -11 0.07 0.62 0 1 11 -0.10 0.28 0 -1 11 -0.03 0.27 0 -1 -11 -0.14 0.73 0 1 -11 -0.21 0.72 0 1 11 1.16 0.63 0 -1 11 0.60 0.63 0 1 12 0.50 0.72 0 -1 12 0.19 0.78 0 -1 -12 0.71 0.71 0 1 -12 0.54 0.66 0 -1 12 0.25 0.33 0 1 12 0.30 0.34 0 -1 -12 0.27 0.80 0 1 -12 0.40 0.84 0 -1 12 0.18 0.64 0 1 12 0.39 0.68 0 1 13 0.53 0.78 0 -1 13 1.12 0.89 0 -1 13 0.54 0.35 0 1 13 1.26 0.38 0 -1 -13 0.03 0.72 0 1 -13 0.29 0.74 0 -1 -13 0.30 0.88 0 1 -13 0.55 0.89 0 -1 13 -0.34 0.69 0 1 13 1.08 0.76 0 -1 14 -0.12 0.73 0 1 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1 1374.69 18.36 0 2 1 1295.88 18.44 0 -2 2 6019.61 81.00 0 2 2 5963.38 81.04 0 2 2 6019.90 80.98 0 2 -3 138.04 2.32 0 -2 3 148.96 2.36 0 2 -3 144.83 2.34 0 -2 -3 138.94 2.30 0 2 3 146.72 2.35 0 2 3 137.72 2.35 0 2 4 187.26 3.11 0 2 -4 184.42 3.11 0 -2 -4 192.36 3.07 0 2 -4 197.34 3.09 0 -2 4 196.71 3.12 0 2 -4 187.78 3.06 0 -2 -4 193.03 3.05 0 2 -5 251.77 3.99 0 -2 -5 241.06 3.88 0 2 -5 245.51 3.90 0 -2 5 260.83 3.99 0 2 -5 239.56 3.93 0 -2 -5 250.27 3.90 0 -2 -6 4330.97 59.73 0 -2 6 4482.36 59.84 0 2 -6 4326.88 59.73 0 2 -6 4163.59 59.83 0 -2 -6 4317.97 59.73 0 2 7 8.31 0.64 0 -2 -7 8.86 0.67 0 -2 7 9.11 0.67 0 2 -7 9.74 0.63 0 2 -7 8.88 0.36 0 2 -7 9.93 0.70 0 -2 -7 8.72 0.68 0 2 8 896.08 12.91 0 -2 -8 875.86 12.88 0 2 8 906.37 12.74 0 -2 8 874.02 12.94 0 2 -8 873.50 12.81 0 -2 -8 888.99 12.86 0 2 -9 85.21 2.10 0 -2 -9 84.94 2.03 0 2 -9 83.79 1.98 0 -2 -9 85.71 1.99 0 -2 9 85.21 2.08 0 2 9 87.49 1.91 0 -2 9 83.82 1.91 0 -2 -9 85.81 2.03 0 -2 10 281.71 5.01 0 2 10 298.87 4.81 0 -2 10 279.29 4.74 0 -2 -10 287.47 4.89 0 2 -10 290.53 4.84 0 2 10 273.69 4.00 0 -2 -10 280.71 4.93 0 2 -10 280.41 5.02 0 2 11 6.55 0.78 0 -2 11 5.29 0.78 0 -2 -11 6.95 0.84 0 2 -11 5.15 0.77 0 2 11 5.97 0.37 0 -2 -11 6.04 0.93 0 2 -11 7.13 0.93 0 2 12 120.56 2.71 0 2 12 120.30 1.87 0 -2 12 117.55 2.63 0 2 -12 114.45 2.65 0 -2 -12 111.06 2.68 0 2 -12 117.71 2.95 0 -2 -12 114.62 2.83 0 -2 -13 4.58 0.96 0 2 13 4.94 0.86 0 -2 -13 4.58 0.40 0 2 -13 4.55 0.39 0 -2 -13 5.14 0.41 0 -2 13 4.51 0.81 0 -2 -13 4.22 0.86 0 2 -13 5.33 0.87 0 2 -13 5.01 1.03 0 2 13 4.82 0.43 0 -2 13 4.26 0.42 0 2 14 37.78 1.84 0 2 -14 40.56 1.84 0 2 14 36.68 1.56 0 -2 14 35.98 1.73 0 2 -14 37.32 0.80 0 -2 -14 38.26 0.81 0 -2 -14 38.81 0.82 0 -2 -14 35.18 1.69 0 -2 14 37.08 0.81 0 2 14 39.61 0.85 0 -2 -14 37.72 1.57 0 2 -14 35.72 1.52 0 -2 -15 0.34 0.82 0 2 15 0.06 0.47 0 -2 15 0.13 0.45 0 2 -15 0.13 0.44 0 -2 -15 0.20 0.43 0 -2 -15 0.15 0.44 0 2 15 0.57 0.44 0 2 -16 854.64 12.18 0 -2 -16 877.26 12.17 0 -2 16 879.08 12.18 0 2 16 881.80 12.19 0 2 -17 5.23 0.48 0 -2 -17 5.49 0.46 0 2 17 4.89 0.48 0 -2 17 4.96 0.49 0 2 -18 12.51 0.53 0 -2 -18 12.99 0.51 0 -2 18 12.97 0.50 0 2 18 12.29 0.52 0 2 -19 27.70 0.64 0 -2 -19 28.55 0.63 0 2 19 26.28 0.63 0 -2 -20 146.21 2.12 0 2 -20 148.64 2.13 0 2 21 3.68 0.21 0 -2 21 4.14 0.21 0 -3 0 0.10 0.36 0 3 0 0.13 0.34 0 3 0 0.22 0.24 0 3 0 0.02 0.26 0 -3 1 0.09 0.26 0 -3 -1 0.86 0.34 0 3 1 0.26 0.34 0 3 -1 0.31 0.22 0 3 1 0.19 0.25 0 3 -1 0.11 0.26 0 -3 2 0.11 0.29 0 -3 -2 0.21 0.32 0 3 -2 0.33 0.27 0 -3 -2 -0.05 0.34 0 3 2 0.25 0.36 0 3 -2 -0.11 0.23 0 3 2 0.10 0.27 0 3 -3 0.18 0.38 0 -3 3 0.07 0.35 0 -3 -3 0.51 0.37 0 3 -3 -0.22 0.32 0 -3 -3 0.30 0.38 0 3 3 0.21 0.34 0 3 -3 0.16 0.24 0 3 -3 0.32 0.37 0 3 3 0.05 0.37 0 3 -4 0.48 0.44 0 3 4 0.20 0.42 0 3 -4 0.33 0.41 0 -3 4 0.13 0.37 0 -3 -4 0.05 0.36 0 -3 -4 0.38 0.43 0 3 -4 0.04 0.40 0 3 4 -0.11 0.38 0 3 -5 0.23 0.48 0 3 5 0.81 0.47 0 3 -5 0.40 0.44 0 -3 5 0.25 0.45 0 -3 -5 0.15 0.43 0 -3 -5 0.43 0.44 0 3 -5 0.22 0.43 0 3 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0.12 0.88 0 -3 12 0.34 0.72 0 -3 13 0.57 0.74 0 -3 13 0.54 0.94 0 3 -13 0.04 0.40 0 -3 -13 0.05 0.40 0 3 -13 0.66 0.79 0 -3 -13 -0.06 0.40 0 3 13 0.33 0.37 0 -3 -13 0.50 0.77 0 3 -13 0.30 0.98 0 3 13 0.55 1.03 0 3 13 0.08 0.44 0 -3 14 0.47 0.95 0 3 -14 -0.30 0.45 0 -3 -14 -0.10 0.41 0 -3 -14 -0.11 0.43 0 3 14 0.16 0.43 0 -3 -14 0.72 0.83 0 3 -14 0.67 0.78 0 -3 14 0.24 0.42 0 3 14 0.17 0.46 0 3 14 -0.66 1.10 0 3 -14 -0.49 1.02 0 3 15 0.04 0.45 0 -3 -15 0.94 0.45 0 -3 15 1.02 0.46 0 3 15 0.38 0.48 0 3 -15 -0.23 0.46 0 -3 -15 -0.52 0.45 0 -3 -16 0.24 0.46 0 -3 16 0.23 0.44 0 3 16 0.09 0.46 0 3 -16 0.01 0.46 0 -3 -16 0.02 0.45 0 -3 17 0.39 0.43 0 3 17 0.04 0.45 0 -3 -17 -0.53 0.44 0 3 -17 -0.06 0.45 0 3 18 0.50 0.37 0 -3 18 0.66 0.37 0 3 -18 0.58 0.41 0 -3 -18 0.26 0.37 0 3 19 0.04 0.30 0 -3 -19 0.07 0.32 0 3 -19 0.49 0.35 0 3 20 0.13 0.22 0 -3 -20 0.00 0.24 0 -3 20 0.10 0.19 0 -3 -21 -0.02 0.14 0 4 0 1183.66 17.19 0 4 0 1215.46 16.97 0 4 0 1187.23 16.96 0 4 -1 407.87 6.10 0 4 -1 420.93 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0.55 0.49 -2 2 -9 0.48 0.62 -2 -2 -9 1.54 0.65 2 -2 -9 0.90 0.54 2 -2 -9 1.01 0.60 -2 -2 -9 0.65 0.64 -2 -2 9 0.56 0.46 2 2 9 1.28 0.67 2 -2 9 0.15 0.59 -2 2 9 0.48 0.56 2 2 9 0.87 0.44 -2 -2 9 1.40 0.65 2 2 10 289.68 5.08 2 -2 10 279.69 4.95 -2 -2 10 287.98 4.69 2 2 10 288.21 4.74 -2 -2 10 285.62 5.12 2 -2 10 286.26 5.08 -2 2 10 293.20 4.96 -2 -2 -10 294.14 5.04 -2 2 -10 293.10 5.05 2 2 -10 286.30 4.77 2 -2 -10 290.48 4.83 -2 2 10 282.12 4.08 2 2 10 280.89 4.08 2 -2 -10 290.80 5.03 -2 -2 -10 283.99 4.99 -2 2 10 295.85 5.04 -2 2 -10 278.39 5.07 2 2 -10 290.08 5.12 2 -2 11 69.95 1.92 -2 -2 11 66.37 1.70 2 -2 11 70.14 2.06 -2 -2 11 72.40 2.10 2 2 11 68.21 1.78 -2 2 11 70.92 1.97 2 -2 -11 64.38 1.80 -2 2 -11 69.28 1.97 -2 -2 -11 66.12 1.96 2 2 -11 66.80 1.76 2 2 11 68.91 1.16 -2 2 11 68.33 1.17 2 -2 -11 68.31 1.97 -2 -2 -11 69.83 2.00 -2 2 -11 66.09 2.01 2 2 -11 65.49 2.02 2 -2 12 73.53 2.12 2 -2 12 75.79 2.27 2 2 12 76.75 1.97 -2 -2 12 75.52 2.28 -2 2 12 80.72 2.19 -2 2 12 74.26 1.27 2 2 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1248.84 17.55 2 4 -4 1252.58 17.58 -2 4 -4 1270.17 17.61 2 -4 4 1246.11 17.66 -2 -4 4 1180.26 17.44 -2 4 -4 1229.71 17.42 -2 -4 -4 1224.58 17.53 -2 4 4 1259.86 17.60 -2 4 5 67.38 1.75 2 4 5 69.87 1.78 -2 -4 5 64.34 1.62 2 -4 5 70.50 1.75 2 4 -5 68.45 1.68 2 4 5 69.53 1.64 -2 4 -5 69.32 1.51 -2 -4 -5 70.92 1.71 2 -4 -5 72.93 1.71 -2 4 -5 66.21 1.71 2 4 -5 70.47 1.75 -2 4 5 70.08 1.76 -2 -4 -5 73.25 1.70 -2 4 -5 68.62 1.56 2 -4 -5 67.96 1.74 2 4 -6 992.60 14.71 2 4 6 999.39 14.68 -2 4 -6 1007.92 14.70 2 4 -6 966.25 14.39 2 4 6 1006.96 14.42 -2 4 6 1002.03 14.69 -2 4 -6 997.85 14.76 -2 -4 6 979.84 14.52 2 -4 6 1038.99 14.70 -2 -4 -6 997.18 14.55 2 4 -6 1002.96 14.60 -2 4 -6 961.94 14.34 2 -4 -6 998.00 14.52 2 4 6 999.77 14.52 2 4 -6 971.80 14.58 -2 4 -6 987.77 14.57 -2 -4 -6 1002.73 14.50 2 -4 -6 1021.73 14.58 -2 4 6 985.70 14.60 2 -4 -7 91.26 2.16 -2 -4 -7 91.14 2.11 -2 4 7 91.27 2.24 -2 4 7 92.72 1.43 2 4 7 90.50 1.43 -2 4 -7 95.35 2.29 -2 -4 7 84.80 2.14 2 -4 7 93.60 2.25 2 -4 -7 92.39 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7 -8 -1 41.24 0.85 7 8 1 40.75 0.89 7 -8 2 114.65 1.84 -7 8 -2 114.60 1.83 7 -8 -2 117.35 1.83 7 8 -2 116.00 1.84 7 8 2 111.60 1.86 7 8 -2 112.96 1.86 7 -8 3 112.45 1.83 -7 8 -3 115.28 1.83 7 8 3 113.96 1.85 7 8 -3 114.71 1.86 7 -8 -3 115.08 1.82 7 8 -3 117.54 1.86 -7 8 -4 2.91 0.47 7 8 -4 3.24 0.47 7 8 4 3.87 0.47 7 8 -4 3.22 0.44 7 -8 5 8.02 0.45 7 -8 -5 7.27 0.44 7 8 5 8.46 0.47 7 8 -5 7.65 0.48 7 8 -5 8.43 0.52 -7 8 -5 8.06 0.49 7 8 -6 0.88 0.38 7 8 6 0.24 0.39 7 -8 6 0.67 0.36 7 -8 -6 0.31 0.34 7 8 -6 1.30 0.46 -7 8 -6 0.59 0.41 7 -8 7 80.39 1.28 7 -8 -7 77.44 1.27 7 8 -7 80.10 1.38 -7 8 -7 79.87 1.35 7 8 7 81.11 1.30 7 8 -7 81.26 1.29 -7 8 -8 117.41 1.85 -7 8 -8 116.77 1.83 7 8 -8 118.91 1.86 -7 8 -9 41.06 0.82 7 8 -9 43.22 0.84 -7 8 -9 41.14 0.80 7 -8 -10 0.46 0.32 -7 8 10 0.26 0.31 -7 8 -10 -0.56 0.34 7 8 -10 -0.01 0.36 -7 8 -10 0.05 0.30 7 -8 -11 29.16 0.57 -7 8 11 28.00 0.57 -7 -8 -11 27.90 0.51 -7 8 -11 27.60 0.56 7 -8 -12 1.34 0.23 -7 8 12 1.25 0.24 -7 8 13 51.18 0.83 7 -8 -13 55.97 0.82 -7 8 14 6.20 0.16 7 -8 14 6.46 0.17 -7 9 0 589.67 8.25 7 9 0 592.51 8.27 7 -9 0 585.30 8.25 -7 9 1 10.25 0.47 -7 9 -1 10.73 0.47 7 -9 1 10.44 0.47 7 -9 1 10.43 0.45 7 9 1 10.49 0.52 7 -9 -1 10.78 0.47 -7 9 -2 6.42 0.42 7 -9 2 5.75 0.44 7 -9 -2 6.32 0.42 7 -9 -2 5.65 0.41 7 -9 2 5.06 0.40 7 9 2 6.08 0.46 7 9 -2 5.58 0.46 7 9 3 0.03 0.41 7 9 -3 -0.02 0.40 7 -9 3 0.35 0.39 -7 9 -3 0.32 0.36 7 9 -3 0.60 0.40 7 -9 3 0.16 0.34 7 -9 -3 0.53 0.34 -7 9 -4 143.47 2.12 7 -9 4 143.76 2.14 7 9 -4 144.93 2.14 7 -9 -4 133.46 2.10 7 -9 4 132.96 2.10 7 9 4 143.87 2.14 7 9 -4 145.73 2.13 7 -9 5 64.51 1.09 -7 9 -5 63.48 1.07 7 9 -5 64.01 1.10 7 -9 5 60.71 1.04 7 -9 -5 60.53 1.03 7 9 5 65.31 1.07 7 9 -5 63.50 1.06 7 -9 6 107.10 1.64 -7 9 -6 107.02 1.62 7 9 -6 109.54 1.65 7 9 6 106.57 1.61 -7 9 7 0.38 0.22 7 9 7 0.73 0.24 7 -9 7 0.98 0.32 -7 9 -7 0.19 0.28 7 9 -7 0.53 0.33 -7 9 8 103.64 1.54 7 -9 8 99.99 1.56 -7 9 -8 102.01 1.54 7 -9 -9 9.31 0.30 -7 9 9 8.60 0.29 7 -9 9 9.22 0.33 7 9 -9 9.22 0.33 -7 9 10 33.54 0.56 7 -9 -10 32.19 0.57 7 -9 10 31.93 0.59 7 -9 -11 0.54 0.14 -7 9 11 0.48 0.12 7 9 -11 0.65 0.15 7 -9 11 0.47 0.16 7 10 0 0.24 0.30 -7 10 0 -0.13 0.28 7 -10 0 0.19 0.23 -7 10 1 31.22 0.61 7 10 1 30.98 0.62 7 -10 2 6.47 0.30 -7 10 2 6.55 0.33 7 -10 -2 6.11 0.28 7 -10 2 6.02 0.28 -7 10 -2 6.69 0.32 7 10 2 6.95 0.33 7 10 -2 6.35 0.33 7 -10 3 11.45 0.34 7 10 3 11.40 0.36 7 10 -3 11.61 0.35 -7 10 3 11.43 0.35 7 -10 -3 10.00 0.31 -7 10 -3 11.14 0.35 7 -10 3 10.26 0.32 7 10 4 0.67 0.23 -7 10 4 0.70 0.23 -7 10 -4 0.59 0.21 7 10 -4 0.60 0.22 7 -10 4 0.51 0.23 -7 10 5 13.16 0.30 7 10 5 13.86 0.31 7 -10 5 14.26 0.34 7 -10 6 37.92 0.62 7 -10 -7 8.10 0.21 7 -10 7 6.64 0.22 7 -10 8 31.37 0.49 8 0 0 2010.63 27.33 8 0 0 2010.69 27.07 -8 0 -1 0.11 0.25 8 0 -1 0.26 0.49 8 0 1 -0.10 0.45 8 0 -1 0.16 0.33 8 0 1 0.11 0.27 -8 0 1 -0.18 0.36 -8 0 -2 397.51 5.93 8 0 -2 383.85 6.24 8 0 2 393.13 6.12 8 0 2 399.15 5.96 -8 0 2 408.92 6.02 8 0 -2 411.86 6.00 -8 0 -3 0.13 0.37 8 0 -3 0.06 0.36 8 0 3 0.03 0.41 8 0 3 0.36 0.44 -8 0 3 -0.02 0.35 -8 0 -4 4020.04 56.36 8 0 -4 4092.60 56.53 8 0 4 4096.93 56.32 8 0 -4 4060.38 56.28 8 0 4 4039.81 56.38 -8 0 4 4111.25 56.21 -8 0 -5 0.34 0.53 8 0 -5 0.31 0.57 8 0 -5 0.17 0.28 8 0 -5 1.41 0.47 8 0 5 0.19 0.53 -8 0 5 0.13 0.37 -8 0 -6 9.98 0.78 8 0 -6 11.42 0.78 8 0 -6 9.77 0.53 8 0 -6 8.34 0.64 8 0 6 10.46 0.81 -8 0 6 8.98 0.59 8 0 7 0.22 0.43 -8 0 -7 0.07 0.66 8 0 -7 0.80 0.60 8 0 -7 0.47 0.42 8 0 -7 -0.04 0.52 8 0 7 -0.35 0.65 -8 0 7 0.35 0.42 8 0 -8 979.87 14.11 8 0 -8 931.34 13.87 8 0 8 984.72 14.35 8 0 -8 983.38 14.15 -8 0 -8 992.20 14.35 8 0 8 911.04 13.86 8 0 -9 -0.71 0.62 8 0 -9 0.23 0.54 8 0 9 -0.46 0.79 8 0 -9 0.10 0.64 -8 0 -9 -0.24 0.79 8 0 9 -0.25 0.52 -8 0 9 -0.09 0.77 8 0 -10 607.06 9.48 8 0 -10 583.67 9.28 8 0 -10 595.09 9.35 -8 0 10 624.58 9.79 8 0 10 602.87 9.74 -8 0 -10 634.33 9.77 8 0 11 0.22 0.38 8 0 11 0.22 0.94 8 0 -11 -0.46 0.64 -8 0 -11 -0.36 0.88 8 0 -11 0.25 0.77 -8 0 11 -0.07 0.89 8 0 -12 113.85 2.79 8 0 12 117.99 3.04 -8 0 -12 113.57 3.00 8 0 -12 113.47 1.81 8 0 12 116.48 1.85 8 0 13 -0.86 1.03 -8 0 13 -0.81 0.95 -8 0 -13 -0.41 0.95 8 0 13 0.01 0.44 8 0 -13 1.34 0.85 8 0 14 450.36 6.42 8 0 15 0.82 0.48 8 0 -15 -0.39 0.31 8 0 16 38.61 0.85 8 0 17 0.30 0.32 8 0 17 -0.32 0.42 8 0 18 440.12 6.26 8 0 18 465.85 6.33 8 0 19 0.40 0.28 8 0 20 71.70 1.09 -8 1 0 0.35 0.43 8 1 0 0.16 0.53 -8 1 0 0.06 0.25 8 -1 0 -0.15 0.46 8 -1 0 -0.14 0.26 8 1 0 0.50 0.49 8 1 0 0.09 0.40 -8 1 1 69.80 1.55 -8 -1 1 65.96 1.32 8 1 1 68.83 1.65 -8 1 -1 66.37 1.31 -8 -1 -1 62.94 1.26 8 1 1 69.28 1.60 8 -1 1 67.72 1.52 8 1 -1 62.72 1.60 8 -1 -1 70.58 1.59 8 -1 1 65.90 1.34 8 -1 -1 65.35 1.17 8 1 -1 69.90 1.52 -8 -1 2 44.50 0.99 -8 1 2 48.15 1.22 8 1 2 46.23 1.33 8 1 -2 48.06 1.36 8 -1 2 49.02 1.22 8 1 2 43.97 1.27 8 -1 -2 49.30 1.32 8 1 2 47.93 1.09 8 -1 2 46.39 1.15 8 -1 -2 45.76 0.95 8 1 -2 48.09 1.21 -8 1 -2 47.14 1.10 -8 -1 -2 47.39 1.08 8 -1 -3 5.69 0.37 8 1 -3 6.81 0.60 -8 -1 -3 8.74 0.53 -8 1 -3 6.36 0.52 8 1 -3 6.91 0.66 8 -1 3 6.69 0.53 8 -1 -3 6.71 0.68 8 1 3 6.12 0.68 8 1 -3 6.27 0.68 8 1 3 5.80 0.50 8 -1 3 7.23 0.58 -8 -1 3 5.97 0.36 -8 1 3 6.12 0.55 8 -1 -4 14.61 0.57 8 1 -4 14.92 0.76 -8 -1 -4 13.78 0.73 -8 1 -4 14.41 0.75 8 1 -4 14.71 0.88 8 -1 4 14.96 0.64 8 1 4 15.59 0.73 8 -1 4 17.36 0.83 -8 1 4 15.83 0.74 8 1 -5 1514.01 20.92 8 -1 -5 1452.28 20.57 8 1 -5 1407.28 20.47 8 1 5 1390.59 20.43 -8 -1 -5 1511.75 20.90 -8 1 -5 1471.85 20.92 8 -1 5 1501.44 20.62 8 1 -5 1519.55 21.04 8 -1 -5 1454.66 21.03 8 1 5 1498.75 20.92 8 -1 5 1542.61 20.97 -8 1 5 1485.72 20.81 -8 -1 6 102.47 2.26 8 -1 6 109.76 2.21 8 1 -6 108.97 2.27 8 -1 -6 102.87 2.01 8 1 6 98.03 1.91 8 1 -6 101.94 1.97 -8 -1 -6 109.75 2.30 -8 1 -6 109.54 2.32 8 1 -6 106.37 2.31 8 -1 -6 105.92 2.32 8 1 6 104.11 2.28 8 -1 6 109.53 2.33 -8 1 6 102.84 2.18 -8 -1 7 6.36 0.76 8 -1 7 6.61 0.68 8 1 -7 7.57 0.77 8 -1 -7 7.17 0.59 8 1 7 7.55 0.57 8 1 -7 7.80 0.59 -8 1 -7 7.58 0.80 -8 -1 -7 6.39 0.76 8 1 -7 7.99 0.75 8 -1 -7 6.61 0.82 8 1 7 10.49 0.86 8 -1 7 5.92 0.81 -8 1 7 8.96 0.74 8 -1 8 -0.30 0.57 -8 -1 8 -0.30 0.67 8 1 -8 0.21 0.63 8 -1 -8 0.48 0.51 8 1 8 0.22 0.49 8 1 -8 0.52 0.51 8 -1 -8 -0.63 0.53 -8 -1 -8 0.08 0.69 -8 1 -8 0.26 0.71 8 -1 -8 -0.13 0.63 8 1 -8 0.74 0.66 8 -1 8 0.11 0.75 8 1 8 -0.23 0.76 -8 1 8 -0.47 0.56 -8 -1 9 5.43 0.89 8 -1 9 5.89 0.75 8 1 -9 5.71 0.86 8 -1 -9 6.42 0.69 8 -1 -9 6.15 0.70 8 1 9 6.50 0.70 8 1 -9 6.23 0.69 -8 1 -9 7.33 0.91 -8 -1 -9 6.47 0.94 8 -1 -9 5.67 0.77 8 1 -9 5.65 0.75 8 -1 9 4.36 0.92 8 1 9 5.35 0.91 -8 1 9 5.62 0.75 -8 1 10 43.17 1.75 8 -1 10 39.57 1.45 -8 -1 10 40.78 1.67 8 1 -10 41.96 1.57 8 -1 -10 41.58 1.40 8 -1 -10 41.61 1.40 8 1 10 41.40 1.43 8 1 -10 40.53 1.41 8 1 -10 41.33 1.35 8 -1 -10 43.24 1.50 8 1 10 41.97 1.69 8 -1 10 39.63 1.70 -8 1 -10 42.38 1.69 -8 -1 -10 41.93 1.70 -8 1 10 38.54 1.44 -8 1 11 408.03 6.98 8 -1 11 363.47 6.51 -8 -1 11 414.09 6.93 8 1 -11 381.89 5.55 -8 1 -11 405.55 6.92 -8 -1 -11 399.74 6.92 8 -1 -11 381.29 6.46 8 1 11 399.72 6.95 8 -1 11 396.05 6.90 8 1 -11 396.24 6.78 8 -1 -11 369.58 6.43 8 -1 11 395.80 5.57 8 1 11 394.18 5.58 8 -1 12 12.42 0.52 8 1 12 12.50 0.52 -8 -1 12 12.54 1.24 -8 1 12 13.15 1.28 -8 1 -12 9.97 1.22 -8 -1 -12 13.75 1.27 8 1 -12 12.19 1.17 8 1 12 11.95 1.28 8 -1 12 13.65 1.30 8 -1 13 7.57 0.51 8 1 13 7.82 0.52 -8 -1 -13 7.30 1.14 -8 1 -13 7.94 1.14 -8 -1 13 5.37 1.06 -8 1 13 9.51 1.23 8 1 13 8.67 1.24 8 1 -13 9.54 1.05 8 -1 14 2.21 0.46 8 1 14 3.12 0.47 8 1 14 2.46 0.34 -8 1 14 2.53 0.37 8 -1 15 0.03 0.46 8 1 15 0.54 0.45 8 -1 -15 0.17 0.31 8 1 -15 0.09 0.31 -8 1 15 0.36 0.35 8 -1 16 0.26 0.45 8 1 16 0.66 0.46 8 1 17 24.27 0.64 8 -1 17 24.01 0.63 8 1 18 0.03 0.34 8 -1 18 0.29 0.34 8 1 18 -0.13 0.29 8 -1 19 1.57 0.28 8 1 19 1.81 0.27 8 1 19 1.53 0.21 8 -1 20 3.38 0.19 8 1 20 3.22 0.20 8 -2 0 213.57 3.52 8 -2 0 195.14 3.09 -8 2 0 204.54 3.55 8 2 0 210.24 3.70 8 2 0 197.91 3.52 8 2 1 49.05 1.43 -8 -2 -1 42.77 1.05 -8 2 -1 46.98 1.13 8 -2 -1 46.23 1.31 8 -2 1 48.55 1.24 8 -2 -1 46.36 0.99 -8 2 1 46.74 1.30 -8 2 -1 45.54 1.33 8 -2 1 44.72 0.90 -8 2 -1 46.68 1.09 8 2 -1 43.81 1.29 8 2 1 43.95 1.27 8 2 2 1298.49 18.01 8 2 -2 1289.58 18.01 -8 2 -2 1240.63 17.66 -8 -2 -2 1215.05 17.61 8 -2 2 1254.41 17.68 8 2 -2 1204.86 17.95 8 -2 -2 1254.74 17.89 8 -2 -2 1245.92 17.51 -8 2 2 1246.99 17.82 -8 2 -2 1249.53 17.51 8 2 -2 1204.38 17.85 -8 -2 3 8.63 0.50 8 2 3 9.03 0.75 8 2 -3 9.33 0.76 -8 2 -3 10.97 0.66 -8 -2 -3 11.76 0.65 8 -2 3 9.12 0.58 8 2 -3 11.36 0.81 8 -2 -3 9.25 0.77 8 -2 -3 10.78 0.59 -8 2 3 11.99 0.73 -8 2 -3 9.46 0.49 8 2 -3 11.85 0.78 8 2 4 6.97 0.73 8 2 -4 7.96 0.75 8 2 4 6.98 0.41 -8 2 -4 9.47 0.70 -8 -2 -4 9.18 0.66 8 2 -4 7.48 0.76 8 -2 4 8.72 0.55 8 -2 -4 9.79 0.78 8 -2 -4 9.06 0.60 -8 2 4 8.65 0.69 -8 -2 4 7.68 0.57 8 2 -4 9.51 0.74 8 2 5 220.04 3.60 8 2 5 232.50 4.04 8 2 -5 229.94 4.03 -8 2 -5 236.46 4.02 -8 -2 -5 237.72 4.02 8 2 -5 220.44 4.03 8 -2 -5 227.22 3.86 -8 2 5 234.99 4.01 8 2 -5 240.11 4.10 8 -2 -5 222.01 3.59 -8 -2 5 208.81 3.81 -8 -2 6 1692.89 25.93 8 2 6 1785.84 25.67 8 2 -6 1779.06 25.73 8 2 6 1894.73 26.03 8 2 -6 1828.48 25.98 -8 2 -6 1866.75 26.14 -8 -2 -6 1873.66 26.12 8 2 -6 1808.47 26.06 8 -2 -6 1858.12 26.18 -8 2 6 1917.65 26.07 8 2 6 1865.70 26.13 8 -2 6 1895.68 26.17 8 2 -6 1862.21 26.16 8 -2 -6 1821.82 25.66 8 -2 7 0.98 0.62 -8 -2 7 0.86 0.57 8 2 -7 0.66 0.50 8 2 7 0.99 0.49 -8 2 -7 1.07 0.71 8 -2 -7 1.22 0.69 -8 2 7 0.34 0.63 8 2 -7 0.26 0.56 8 -2 7 0.33 0.75 8 2 7 0.47 0.68 8 2 -7 1.09 0.69 8 -2 -7 0.77 0.44 -8 -2 -7 0.66 0.68 8 -2 8 605.94 9.22 -8 -2 8 572.66 9.15 8 2 -8 567.33 8.93 8 2 8 563.08 8.86 -8 -2 -8 623.53 9.32 -8 2 -8 596.11 9.33 8 2 -8 587.73 9.03 8 -2 -8 571.10 9.16 -8 2 8 620.58 9.21 8 2 8 577.43 9.29 8 -2 8 602.97 9.32 8 2 -8 584.14 9.27 8 -2 -8 565.34 8.79 8 -2 9 31.63 1.40 -8 -2 9 30.75 1.37 8 2 -9 31.72 1.26 8 2 9 32.41 1.21 -8 -2 -9 33.38 1.46 -8 2 -9 28.84 1.41 8 2 -9 31.25 1.20 8 -2 -9 33.18 1.39 -8 2 9 28.54 1.34 8 2 9 32.94 1.48 8 -2 9 33.19 1.49 8 2 -9 31.83 1.44 8 -2 10 282.36 5.12 -8 -2 10 274.06 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5 -4 55.51 1.92 8 5 4 55.85 0.98 8 5 4 52.43 1.91 8 5 -4 52.98 1.90 8 5 -4 55.75 1.99 -8 5 -4 55.71 1.74 8 -5 -5 20.78 1.15 -8 5 -5 19.09 1.25 8 5 5 18.43 0.53 8 -5 -5 18.66 0.52 8 -5 5 19.33 0.53 8 5 5 16.81 1.27 8 5 -5 18.36 1.26 8 5 -5 16.68 1.28 -8 5 -5 17.99 1.10 8 5 -6 10.87 1.17 -8 5 6 11.20 1.13 8 -5 -6 11.62 1.03 -8 5 -6 10.91 1.10 -8 5 -6 11.04 0.48 8 5 6 12.38 1.16 8 5 -6 12.00 1.12 -8 5 6 11.75 0.44 8 5 6 10.69 0.47 8 -5 6 11.67 0.45 8 -5 -6 11.31 0.44 8 5 6 11.87 0.47 -8 -5 -6 11.61 1.11 -8 5 -6 10.73 0.98 -8 5 7 98.61 2.69 8 -5 -7 98.10 2.54 -8 5 -7 85.89 2.56 -8 5 -7 93.61 1.56 8 5 -7 85.83 2.44 8 5 7 93.30 1.54 8 -5 7 96.48 1.50 8 -5 -7 93.87 1.49 8 -5 -7 97.22 2.66 8 5 7 94.71 1.55 8 5 -7 92.66 2.71 -8 -5 -7 95.30 2.64 -8 5 -8 0.25 0.42 8 -5 -8 0.90 0.30 8 5 8 0.69 0.30 8 5 8 0.59 0.40 8 5 -8 1.42 1.00 -8 -5 -8 1.47 0.98 -8 5 -8 1.01 0.85 -8 5 8 0.27 0.92 8 -5 -8 0.07 0.80 8 5 8 0.64 0.41 -8 5 -9 36.73 0.85 8 5 9 35.79 0.72 8 5 9 37.23 0.82 8 -5 -9 35.95 1.61 -8 5 -9 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2.32 10 4 -8 146.72 3.56 10 -4 8 155.24 3.50 10 4 9 0.48 0.36 -10 -4 -9 -0.45 0.87 10 4 -9 0.14 0.44 10 -4 9 0.19 0.96 -10 4 -9 0.75 0.44 -10 4 -10 251.44 3.73 10 4 -10 251.18 3.73 10 4 10 255.79 3.68 10 4 11 1.20 0.34 10 -4 -11 1.59 0.33 10 4 -11 1.69 0.46 -10 4 -11 0.75 0.46 10 4 12 129.05 2.09 10 -4 -12 135.99 2.08 10 4 -12 151.40 2.19 -10 4 12 142.62 2.14 -10 4 -12 145.28 2.19 10 4 13 2.27 0.47 10 4 -13 2.57 0.46 10 4 13 2.27 0.37 -10 4 13 2.28 0.38 -10 4 -13 2.41 0.46 10 4 14 104.30 1.67 10 4 -14 106.79 1.67 -10 4 14 104.46 1.63 10 4 14 101.97 1.62 -10 4 -14 106.13 1.67 10 4 15 0.42 0.36 10 4 -15 0.61 0.36 10 4 15 0.17 0.26 -10 4 15 0.59 0.30 -10 4 -15 0.55 0.36 10 4 16 19.78 0.49 10 4 -16 19.66 0.49 -10 4 -16 19.77 0.50 -10 4 16 20.05 0.43 10 4 17 3.09 0.24 -10 4 -17 2.59 0.24 10 4 18 15.15 0.29 -10 4 -18 14.76 0.29 10 5 0 -0.17 1.03 10 -5 0 -0.05 0.38 -10 5 0 0.16 0.35 10 5 0 0.18 0.35 10 -5 0 0.44 0.32 10 5 0 -0.08 0.41 10 -5 0 0.78 0.72 10 5 0 0.37 0.35 -10 5 0 0.48 0.73 10 5 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36.01 1.75 10 5 4 54.97 2.12 10 5 -4 55.84 2.13 -10 5 4 57.64 2.00 -10 5 -4 51.51 1.99 -10 5 -4 55.99 1.03 10 -5 -4 56.63 1.02 -10 5 4 56.68 1.02 10 5 4 55.28 1.04 10 -5 4 60.93 1.05 10 -5 -4 59.10 1.05 10 5 4 56.87 1.01 10 -5 -4 57.51 1.99 10 5 4 55.00 1.06 10 5 -4 55.86 1.05 10 5 -4 54.80 1.03 10 5 -4 56.35 1.05 -10 5 5 84.29 2.44 -10 5 -5 83.59 2.51 -10 5 -5 83.99 1.42 10 5 5 80.20 1.40 10 5 -5 79.72 1.40 -10 5 5 84.52 1.37 10 5 5 83.57 1.40 10 -5 -5 86.16 1.40 10 -5 5 85.76 1.40 10 -5 -5 84.91 2.45 10 5 5 82.05 1.36 10 5 -5 83.62 1.40 10 5 -5 83.67 1.43 10 5 5 82.01 2.49 10 5 -5 78.90 2.46 -10 5 6 434.08 7.55 -10 5 -6 428.40 7.63 -10 5 -6 439.13 6.21 10 5 6 430.51 6.19 10 5 -6 443.60 6.19 10 5 6 429.10 6.19 10 -5 -6 447.51 6.17 10 -5 6 448.85 6.18 10 -5 -6 413.32 7.53 10 5 6 433.55 6.17 10 5 6 410.71 7.50 10 5 -6 409.42 7.48 10 5 -6 428.87 6.19 10 5 -6 433.68 6.22 10 5 -7 173.78 2.65 10 5 7 176.16 2.69 10 -5 -7 178.59 2.64 10 -5 7 183.45 2.65 10 5 7 181.03 2.67 10 5 -7 174.43 2.69 10 5 -7 178.94 2.71 -10 5 -7 180.17 2.71 10 5 8 16.24 0.59 10 -5 -8 16.58 0.47 10 5 -8 15.08 0.54 10 5 -8 15.76 0.59 10 5 8 16.65 0.53 -10 5 -8 15.68 0.57 10 5 9 1.48 0.47 10 5 -9 1.57 0.39 10 5 -9 1.65 0.46 10 5 9 1.36 0.40 -10 5 -9 1.46 0.45 10 5 10 231.63 3.41 10 5 -10 230.48 3.37 10 5 -10 239.19 3.44 10 5 10 233.51 3.38 -10 5 -10 232.06 3.42 10 5 11 227.76 3.35 10 5 -11 226.01 3.31 10 5 -11 233.60 3.38 10 5 11 228.12 3.32 10 -5 -11 222.98 3.27 -10 5 -11 225.25 3.36 10 5 12 20.63 0.61 10 5 -12 18.30 0.53 10 5 -12 19.67 0.62 -10 5 12 20.17 0.57 10 5 12 20.63 0.54 -10 5 -12 20.20 0.62 10 5 13 0.47 0.40 10 5 -13 0.10 0.30 -10 5 -13 0.47 0.40 10 5 13 0.59 0.31 -10 5 13 0.37 0.35 10 5 14 38.70 0.76 -10 5 -14 39.35 0.77 -10 5 14 38.77 0.73 10 5 14 39.03 0.71 10 5 15 5.59 0.34 -10 5 -15 6.19 0.34 -10 5 15 5.99 0.30 10 5 16 23.34 0.46 -10 5 16 22.99 0.43 -10 5 -16 24.51 0.47 -10 5 -17 0.54 0.13 -10 6 0 79.29 2.39 10 6 0 78.53 1.44 10 -6 0 86.23 1.39 -10 6 0 85.67 1.41 10 6 0 79.84 1.36 10 6 0 86.82 1.43 10 -6 0 83.41 1.44 10 6 0 83.04 2.74 -10 6 0 86.24 2.35 -10 6 1 26.12 1.45 -10 6 -1 24.24 1.42 10 6 -1 25.97 0.68 10 -6 1 28.30 0.72 10 6 1 26.15 0.72 -10 6 1 27.07 0.67 -10 6 -1 26.72 0.67 10 6 -1 26.55 0.63 10 6 1 26.48 0.64 10 -6 1 27.58 0.66 10 -6 -1 26.44 0.65 -10 6 1 27.64 1.40 -10 6 -1 26.33 1.36 10 6 1 25.18 1.68 -10 6 2 291.65 5.37 -10 6 -2 261.90 5.32 -10 6 -2 289.14 4.15 10 -6 -2 289.70 4.14 10 -6 2 290.77 4.14 10 6 -2 276.46 4.10 -10 6 -2 284.52 4.15 10 6 2 281.95 4.12 -10 6 2 281.62 4.14 10 -6 -2 297.49 4.17 10 -6 2 295.43 4.17 10 -6 -2 269.65 5.23 10 6 -2 292.37 4.17 10 6 2 279.36 4.18 10 6 -2 283.16 4.18 -10 6 -3 53.59 1.02 10 -6 -3 53.57 1.00 10 -6 3 54.58 1.01 10 6 3 51.52 0.98 -10 6 3 53.78 1.01 10 -6 -3 54.10 1.04 10 -6 3 55.79 1.05 10 6 -3 53.18 1.03 10 6 -3 53.12 1.05 10 6 3 53.35 1.05 10 6 -3 52.08 1.05 -10 6 -4 291.87 4.25 10 -6 -4 290.82 4.22 -10 6 4 287.62 4.22 10 -6 4 298.93 4.24 10 6 4 284.26 4.21 10 -6 -4 290.65 4.25 10 -6 4 300.82 4.25 10 6 4 293.91 4.22 10 6 -4 292.21 4.25 10 6 -4 293.48 4.27 10 6 4 291.15 4.26 10 6 -4 294.34 4.25 10 6 5 12.89 0.56 10 6 -5 12.64 0.55 -10 6 5 13.50 0.52 10 6 5 12.98 0.52 10 -6 5 13.48 0.52 10 -6 -5 13.50 0.52 10 6 5 13.65 0.50 -10 6 -5 13.83 0.57 10 6 -5 13.32 0.54 10 6 -5 12.77 0.56 10 6 6 192.24 2.93 10 6 -6 194.66 2.92 10 6 6 197.43 2.93 10 -6 -6 192.80 2.90 10 -6 6 197.70 2.91 10 6 6 198.15 2.92 -10 6 -6 201.56 2.96 10 6 -6 198.32 2.94 10 6 -6 197.89 2.97 10 6 7 38.60 0.82 10 6 -7 38.29 0.81 10 6 7 40.42 0.84 10 -6 -7 38.69 0.77 10 -6 7 40.20 0.79 10 6 7 38.85 0.82 10 6 -7 40.58 0.84 10 6 -7 42.27 0.92 -10 6 -7 40.70 0.87 10 6 8 164.78 2.49 10 -6 -8 162.65 2.42 10 6 -8 168.80 2.50 10 6 -8 160.48 2.52 10 6 8 165.13 2.48 -10 6 -8 165.72 2.53 10 6 9 4.32 0.44 10 6 -9 4.27 0.45 10 6 9 4.03 0.40 -10 6 -9 4.80 0.47 10 6 10 62.98 1.12 10 6 -10 65.20 1.12 10 -6 -10 60.92 1.05 10 6 10 62.78 1.09 -10 6 -10 65.23 1.16 10 6 11 0.53 0.38 10 6 -11 0.88 0.36 10 -6 -11 0.93 0.29 10 6 11 0.65 0.33 -10 6 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10 -7 4 111.64 1.74 10 -7 4 110.37 1.72 -10 7 -4 107.72 1.74 -10 7 4 107.14 1.72 10 7 -4 107.59 1.75 10 7 4 107.63 1.75 10 7 -4 107.09 1.75 10 7 5 6.07 0.48 10 7 -5 5.51 0.46 10 -7 5 5.13 0.46 -10 7 -5 5.58 0.47 10 7 5 5.18 0.39 10 -7 5 5.28 0.40 10 -7 -5 5.30 0.41 10 7 -5 5.28 0.48 -10 7 -5 5.35 0.48 10 7 6 20.15 0.58 10 7 -6 20.63 0.57 10 -7 6 19.57 0.59 10 7 6 18.42 0.54 10 -7 -6 20.40 0.54 10 -7 6 20.06 0.53 10 7 6 20.35 0.57 10 7 -6 18.47 0.61 -10 7 -6 20.67 0.62 10 7 7 48.25 0.87 10 7 -7 44.41 0.85 10 -7 7 46.86 0.91 10 7 7 46.48 0.86 10 -7 -7 45.16 0.83 10 -7 7 44.75 0.83 10 7 -7 47.33 0.92 10 7 7 47.00 0.88 -10 7 -7 46.88 0.93 10 -7 8 86.57 1.42 10 7 8 85.62 1.39 10 7 -8 87.19 1.43 10 7 8 89.75 1.41 -10 7 -8 88.59 1.45 10 -7 9 32.80 0.69 10 7 9 32.24 0.66 10 7 -9 32.99 0.70 10 7 -9 32.63 0.75 10 -7 -9 32.59 0.64 10 7 9 32.32 0.67 -10 7 -9 33.58 0.73 10 -7 10 213.32 3.16 10 7 -10 221.00 3.16 10 7 -10 225.32 3.20 10 7 10 218.12 3.15 -10 7 -10 218.00 3.18 10 -7 11 16.92 0.44 10 7 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6 82.49 1.32 10 8 -6 85.66 1.35 10 -8 -6 80.39 1.28 10 -8 6 80.13 1.28 10 8 6 83.34 1.31 10 8 -6 82.30 1.30 10 -8 7 3.62 0.34 10 8 7 3.19 0.28 10 8 -7 3.22 0.38 10 -8 8 39.64 0.73 10 8 -8 41.92 0.76 10 -8 9 5.29 0.29 -10 8 -9 4.82 0.31 10 8 -9 5.62 0.31 -10 8 10 99.69 1.46 10 -8 10 94.62 1.45 -10 8 -10 96.52 1.46 10 8 -10 102.54 1.46 -10 8 11 18.62 0.37 -10 8 -11 18.86 0.37 10 8 -11 18.70 0.37 -10 8 12 39.52 0.57 -10 8 -12 33.59 0.55 10 9 0 0.25 0.34 10 -9 0 0.02 0.28 -10 9 0 0.21 0.31 10 -9 1 4.37 0.32 10 -9 1 4.26 0.31 10 9 1 4.05 0.37 -10 9 -1 4.50 0.34 10 9 2 0.67 0.33 10 9 -2 0.16 0.33 10 -9 -2 0.92 0.27 10 -9 2 0.60 0.28 10 -9 2 0.62 0.29 10 9 -3 2.67 0.32 10 9 3 2.29 0.32 10 -9 -3 2.32 0.27 10 -9 3 1.88 0.26 10 -9 3 2.51 0.29 10 -9 4 17.61 0.43 10 -9 -4 17.29 0.40 10 -9 4 16.88 0.40 10 9 -4 17.97 0.44 10 9 4 17.78 0.45 10 -9 5 3.49 0.27 10 9 5 2.89 0.26 -10 9 -6 39.71 0.66 10 -9 6 41.61 0.65 -10 9 -7 41.44 0.69 10 -9 7 41.30 0.68 -10 9 -8 23.02 0.43 10 -9 8 23.24 0.42 -10 9 9 2.29 0.13 -10 9 -9 2.02 0.12 -10 10 0 34.18 0.58 10 10 0 36.43 0.58 -10 10 1 11.30 0.27 10 10 1 11.61 0.27 -10 10 2 21.14 0.37 10 10 -2 21.06 0.38 10 10 2 21.64 0.38 11 0 0 -0.31 0.67 11 0 0 0.50 0.27 -11 0 0 0.24 0.50 11 0 1 0.19 0.28 -11 0 -1 -0.36 0.55 -11 0 1 -0.02 0.47 11 0 1 0.45 0.63 11 0 -1 1.08 0.70 -11 0 2 31.27 1.05 11 0 -2 32.13 1.00 11 0 2 30.95 0.63 11 0 -2 30.34 0.63 11 0 2 30.87 1.22 11 0 -2 30.96 1.38 11 0 -3 0.83 0.75 11 0 -3 0.39 0.45 11 0 -3 0.00 0.28 11 0 3 -0.12 0.28 11 0 3 -0.12 0.62 11 0 -4 573.39 8.80 11 0 -4 586.83 8.20 11 0 4 591.19 8.20 11 0 4 585.12 8.86 11 0 -5 -0.57 0.82 11 0 -5 1.25 0.52 11 0 -5 0.30 0.28 11 0 5 0.21 0.28 11 0 5 -0.63 0.62 11 0 -6 120.53 1.80 11 0 6 120.36 1.81 11 0 -6 124.36 2.88 -11 0 -6 118.22 2.58 11 0 6 109.22 2.57 11 0 -6 107.34 2.37 11 0 -7 0.57 0.83 11 0 -7 0.36 0.25 11 0 7 -0.06 0.71 -11 0 -7 0.79 0.70 -11 0 8 103.21 2.66 11 0 -8 109.35 2.72 11 0 8 102.65 2.60 -11 0 -8 104.14 2.58 -11 0 -9 0.24 0.82 11 0 -9 0.86 0.82 11 0 -9 0.24 0.38 11 0 -9 0.35 0.36 11 0 9 0.22 0.31 -11 0 9 -0.36 0.84 11 0 9 -0.21 0.81 11 0 9 0.12 0.38 11 0 -10 19.16 0.57 11 0 -10 19.28 0.59 11 0 10 19.47 0.54 -11 0 10 18.38 1.32 11 0 -10 19.62 1.20 11 0 10 20.56 1.37 11 0 10 20.13 0.61 -11 0 -10 18.92 1.29 11 0 11 -0.06 0.34 11 0 -11 0.07 0.34 11 0 -11 0.70 0.42 11 0 11 0.76 0.46 11 0 11 -0.66 1.00 11 0 -12 164.91 2.47 11 0 12 161.17 2.49 11 0 12 158.77 2.42 11 0 13 0.55 0.46 11 0 13 -0.22 0.35 11 0 14 1.54 0.45 11 0 14 1.91 0.33 11 0 15 0.54 0.42 11 0 16 193.89 2.85 11 0 17 0.07 0.32 11 0 18 0.23 0.24 11 0 19 -0.10 0.14 11 -1 0 70.52 1.20 11 1 0 74.35 1.21 11 1 0 75.17 2.07 11 -1 0 81.20 2.01 -11 1 0 83.28 1.94 11 1 -1 222.52 3.91 11 -1 1 226.75 3.24 11 1 1 215.84 3.25 11 -1 -1 233.73 4.21 11 1 1 229.93 4.21 11 -1 1 240.22 4.15 11 1 -1 235.34 4.29 -11 1 1 227.34 4.00 -11 1 -1 226.27 4.11 -11 -1 -1 217.07 3.81 11 1 -2 402.91 6.44 11 1 2 402.46 5.74 11 -1 -2 401.74 5.72 11 1 -2 408.98 5.73 11 -1 2 403.13 5.73 11 -1 -2 434.36 6.79 11 -1 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2.41 0.37 11 6 -6 2.05 0.42 11 6 6 2.05 0.43 11 6 6 2.11 0.44 11 -6 6 2.10 0.40 11 -6 6 2.27 0.39 11 -6 -6 2.01 0.37 -11 6 -6 2.33 0.44 11 6 7 68.15 1.20 11 6 -7 67.47 1.19 11 -6 7 71.27 1.21 11 6 7 69.51 1.22 11 -6 -7 71.28 1.17 11 -6 7 71.12 1.17 11 6 -7 67.60 1.21 11 6 -7 72.52 1.27 11 6 7 69.18 1.18 -11 6 -7 71.18 1.24 11 6 8 14.95 0.56 11 6 -8 16.15 0.54 11 6 -8 16.71 0.59 11 6 8 15.32 0.49 -11 6 -8 16.46 0.59 11 6 9 43.80 0.88 11 6 -9 44.59 0.86 11 6 -9 45.36 0.92 11 6 9 44.19 0.83 -11 6 -9 44.48 0.89 11 6 10 38.04 0.79 11 6 -10 39.48 0.76 11 6 -10 40.18 0.83 11 6 10 38.05 0.74 -11 6 -10 38.47 0.81 11 6 11 70.76 1.15 11 6 -11 67.96 1.12 11 6 -11 70.57 1.18 -11 6 -11 67.62 1.16 11 6 11 67.10 1.10 -11 6 11 67.91 1.13 -11 6 -12 19.57 0.51 11 6 12 18.76 0.49 -11 6 12 19.16 0.47 -11 6 -13 118.62 1.77 11 6 13 115.18 1.76 -11 6 13 121.30 1.75 11 6 14 9.87 0.30 -11 6 14 9.91 0.28 -11 6 -15 31.57 0.51 11 6 15 30.99 0.49 11 -7 0 210.70 3.03 -11 7 0 206.85 3.01 11 -7 0 208.85 3.00 11 7 0 200.23 3.05 11 7 1 9.55 0.42 -11 7 1 9.82 0.47 -11 7 -1 10.20 0.51 11 -7 1 10.47 0.47 11 7 1 9.95 0.56 11 -7 -1 9.74 0.47 11 -7 1 10.59 0.53 11 -7 2 6.05 0.42 -11 7 -2 5.86 0.47 11 7 2 6.22 0.39 -11 7 2 6.59 0.46 11 7 2 5.64 0.50 11 7 -2 7.19 0.50 11 -7 -2 6.90 0.48 11 -7 2 6.04 0.47 11 7 -2 5.86 0.49 11 -7 -2 6.33 0.42 11 7 -3 1.22 0.46 11 7 3 0.87 0.47 11 7 -3 0.33 0.45 11 -7 -3 1.61 0.41 11 -7 3 0.87 0.40 11 7 3 1.47 0.35 11 -7 3 0.35 0.39 -11 7 3 0.70 0.41 -11 7 -3 0.92 0.44 11 -7 -4 322.42 4.58 11 -7 4 324.55 4.59 11 7 4 324.80 4.61 11 7 -4 317.22 4.61 11 7 -4 316.94 4.59 11 -7 4 327.51 4.58 -11 7 -4 319.68 4.60 11 7 4 305.58 4.54 11 7 5 2.58 0.43 11 -7 -5 3.58 0.37 11 7 -5 2.76 0.43 11 7 -5 2.90 0.44 11 -7 5 2.59 0.38 11 7 5 3.00 0.37 11 -7 5 2.48 0.39 -11 7 -5 3.33 0.45 11 -7 -6 74.66 1.22 11 -7 6 73.95 1.22 11 -7 6 75.71 1.24 -11 7 -6 74.22 1.29 11 7 6 73.27 1.22 11 7 -6 77.94 1.28 11 7 6 74.26 1.25 11 7 -6 74.83 1.25 11 7 7 3.92 0.36 11 -7 7 4.27 0.38 -11 7 -7 3.43 0.42 11 7 7 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718.68 10.07 12 -2 4 732.25 10.08 12 2 -4 703.11 11.11 -12 2 5 63.86 1.93 12 -2 -5 69.53 1.15 12 -2 5 67.71 1.16 12 -2 -5 69.20 2.14 12 2 -5 66.12 2.15 12 2 -5 66.22 2.01 12 2 -6 9.79 1.02 -12 2 6 10.54 0.93 12 2 -6 11.27 0.48 12 2 -6 11.23 0.49 12 -2 -6 10.77 0.44 12 2 -6 10.37 0.51 12 2 6 10.61 0.47 12 -2 -6 11.18 0.47 12 2 -6 12.00 0.48 12 -2 -6 11.15 0.41 12 -2 6 11.87 0.44 12 2 -6 11.96 1.14 12 -2 6 10.45 0.46 12 2 6 10.82 0.47 12 -2 6 9.62 0.95 12 2 -7 5.33 0.99 12 -2 7 4.73 0.86 12 -2 7 4.28 0.41 12 2 7 5.02 0.41 12 2 -7 4.64 0.43 12 2 -7 4.71 0.44 12 -2 -7 4.35 0.39 12 2 -7 4.82 0.44 12 2 7 4.23 0.42 12 -2 -7 4.95 0.36 12 -2 7 4.89 0.36 12 -2 -7 5.02 1.05 12 2 -7 4.15 0.35 12 2 -7 3.81 0.85 12 -2 8 158.95 2.45 12 2 8 160.24 2.46 12 -2 8 158.05 3.47 12 2 -8 162.17 2.43 12 -2 -8 166.13 2.45 12 -2 -8 162.47 2.42 12 2 -8 163.88 2.48 12 2 8 160.17 2.45 12 -2 -8 157.96 2.38 12 -2 -8 161.90 3.62 12 -2 -9 118.36 1.87 12 2 -9 121.86 1.89 12 2 9 118.57 1.88 -12 2 -9 106.28 2.86 12 -2 -9 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37.25 0.77 13 -4 -6 38.91 0.78 13 4 -6 38.94 0.81 13 4 -6 38.52 0.82 13 4 6 38.31 0.83 13 4 7 2.68 0.36 -13 4 -7 3.55 0.41 13 4 7 3.13 0.38 13 4 -7 3.46 0.42 13 -4 -7 2.86 0.37 13 -4 7 2.57 0.36 13 4 8 0.97 0.34 13 4 8 1.01 0.47 -13 4 -8 1.09 0.39 13 4 8 1.28 0.36 13 4 -8 0.87 0.41 13 -4 -8 1.45 0.31 -13 4 -9 0.55 0.38 13 -4 9 0.35 0.33 13 -4 -9 0.55 0.39 13 4 9 0.69 0.46 13 4 9 0.29 0.34 13 4 -9 0.48 0.40 13 4 9 0.07 0.33 13 -4 -10 106.47 1.65 -13 4 10 102.37 1.63 13 4 10 108.54 1.72 13 4 -10 107.26 1.68 -13 4 -10 105.39 1.68 13 -4 -11 5.86 0.36 -13 4 11 6.44 0.36 13 4 11 6.47 0.47 13 4 -11 6.29 0.41 -13 4 -11 6.04 0.40 13 -4 -12 1.46 0.26 13 4 12 1.61 0.40 -13 4 -12 1.23 0.35 13 4 -12 1.31 0.34 -13 4 12 1.59 0.28 -13 4 -13 21.53 0.50 13 4 13 21.15 0.54 13 4 -13 20.42 0.50 -13 4 -14 1.31 0.25 13 4 14 1.44 0.29 13 4 -14 1.18 0.25 -13 4 -15 7.12 0.23 13 4 15 7.73 0.28 13 4 16 0.25 0.13 -13 5 0 75.39 1.25 13 5 0 76.15 1.30 13 5 0 71.15 1.33 13 -5 0 72.93 1.31 13 5 1 1.35 0.50 13 5 -1 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60.69 1.02 19 -2 -3 59.17 1.02 19 -2 3 60.35 1.03 19 -2 -3 58.07 1.03 19 -2 3 60.11 1.04 19 -2 3 59.04 1.02 19 2 -3 59.64 1.04 19 -2 -3 59.95 1.02 19 -2 -3 60.49 1.05 19 2 -4 79.37 1.31 19 2 4 75.92 1.27 19 -2 -4 80.69 1.28 19 -2 4 80.27 1.28 19 -2 4 79.47 1.27 19 2 -4 80.08 1.31 19 -2 -4 80.27 1.30 19 -2 -4 78.93 1.29 19 -2 4 82.14 1.28 19 2 4 80.89 1.28 19 -2 -4 79.91 1.28 19 -2 4 80.54 1.28 19 -2 5 9.86 0.39 19 2 5 9.65 0.40 19 -2 5 9.73 0.38 19 -2 5 10.20 0.36 19 2 -5 10.33 0.43 19 -2 -5 9.52 0.40 19 -2 -5 9.61 0.41 19 -2 -5 9.50 0.38 19 2 5 9.50 0.37 19 -2 -6 26.11 0.56 19 -2 -6 27.84 0.58 19 -2 6 27.09 0.54 19 2 6 26.83 0.55 19 -2 -6 24.29 0.52 19 2 6 23.69 0.53 19 -2 -7 5.35 0.30 19 -2 7 4.73 0.29 19 2 7 4.88 0.30 19 -2 -7 4.41 0.23 19 2 7 4.57 0.27 19 -2 -8 29.77 0.53 19 -2 -8 31.16 0.58 19 -2 8 29.66 0.55 19 2 8 29.27 0.56 19 -2 -9 0.10 0.21 19 -2 9 0.51 0.19 19 2 9 0.65 0.19 19 -2 10 16.23 0.30 19 2 10 16.67 0.31 19 -3 0 361.73 5.08 19 -3 0 358.28 5.05 19 -3 0 360.88 5.08 19 3 0 355.57 5.05 19 -3 -1 4.32 0.38 19 -3 -1 5.05 0.39 19 -3 -1 5.00 0.35 19 -3 1 4.36 0.36 19 -3 1 4.27 0.31 19 3 1 4.80 0.33 19 -3 -2 85.55 1.33 19 -3 -2 83.84 1.33 19 -3 2 84.52 1.32 19 -3 -2 83.47 1.31 19 -3 -2 82.83 1.32 19 -3 2 81.56 1.32 19 -3 2 80.92 1.28 19 3 2 81.92 1.29 19 -3 -3 15.09 0.45 19 -3 3 15.94 0.47 19 -3 3 16.05 0.46 19 -3 -3 16.57 0.47 19 -3 -3 16.42 0.47 19 -3 -3 14.94 0.43 19 -3 3 15.78 0.44 19 -3 3 16.02 0.40 19 3 3 15.57 0.42 19 -3 -4 18.21 0.45 19 -3 4 18.13 0.47 19 -3 4 17.78 0.45 19 -3 -4 17.83 0.47 19 -3 -4 16.95 0.46 19 -3 4 16.22 0.41 19 -3 -4 16.58 0.43 19 -3 4 16.66 0.43 19 -3 5 15.02 0.40 19 -3 5 15.04 0.39 19 -3 -5 14.53 0.42 19 -3 -5 14.93 0.38 19 -3 5 15.02 0.36 19 -3 -5 14.52 0.38 19 -3 5 14.92 0.38 19 3 5 14.56 0.42 19 -3 -6 9.24 0.32 19 -3 6 8.35 0.27 19 -3 -6 8.81 0.27 19 3 6 8.80 0.33 19 -3 7 1.91 0.18 19 -3 -7 2.45 0.27 19 -3 -7 1.94 0.21 19 3 7 2.07 0.23 19 -3 -8 40.06 0.57 19 3 8 33.74 0.54 19 -3 -9 0.11 0.16 19 -4 0 -0.11 0.26 19 -4 0 -0.29 0.26 19 -4 0 0.15 0.30 19 -4 0 -0.04 0.29 19 -4 1 0.14 0.26 19 -4 -1 0.51 0.27 19 -4 1 -0.14 0.24 19 -4 -1 0.41 0.30 19 -4 1 0.07 0.30 19 -4 -1 0.45 0.29 19 -4 1 0.67 0.30 19 -4 -2 38.31 0.69 19 -4 2 38.37 0.69 19 -4 -2 39.62 0.70 19 -4 -2 36.76 0.69 19 -4 -2 39.01 0.70 19 -4 -3 47.68 0.81 19 -4 3 47.48 0.81 19 -4 -3 47.51 0.80 19 -4 3 48.15 0.82 19 -4 3 49.15 0.82 19 -4 -3 48.68 0.82 19 -4 -3 49.33 0.81 19 -4 -4 3.41 0.24 19 -4 -4 3.33 0.24 19 -4 4 3.35 0.27 19 -4 4 3.33 0.27 19 -4 -4 3.12 0.26 19 -4 5 73.22 1.07 19 -4 5 74.48 1.07 19 -4 -5 71.66 1.06 19 -4 6 34.61 0.54 19 -4 -6 35.32 0.57 19 -4 -7 1.30 0.19 19 -4 -8 2.90 0.15 19 -5 0 7.97 0.28 19 -5 0 7.36 0.28 19 -5 0 8.29 0.26 19 -5 -1 4.70 0.25 19 -5 -1 4.79 0.24 19 -5 1 4.90 0.25 19 -5 1 5.36 0.25 19 -5 -1 4.95 0.24 19 -5 1 4.72 0.21 19 -5 -2 107.04 1.60 19 -5 2 112.62 1.62 19 -5 -2 111.90 1.60 19 -5 -2 110.98 1.61 19 -5 -3 8.78 0.24 19 -5 -3 9.89 0.24 19 -5 4 63.96 0.88 19 -5 4 64.60 0.89 19 -5 -4 64.82 0.89 19 -5 -5 0.02 0.15 19 -5 5 -0.14 0.13 19 -5 5 0.01 0.14 19 -5 -6 54.59 0.80 20 0 0 214.02 3.01 20 0 0 201.05 2.99 20 0 -1 -0.06 0.34 20 0 1 0.02 0.34 20 0 -1 0.24 0.34 20 0 1 -0.13 0.30 20 0 -1 -0.17 0.37 20 0 1 0.08 0.36 20 0 2 72.37 1.16 20 0 2 71.42 1.17 20 0 -2 70.85 1.18 20 0 -2 72.11 1.17 20 0 2 68.62 1.13 20 0 3 -0.13 0.32 20 0 -3 -0.16 0.34 20 0 3 -0.01 0.32 20 0 -3 0.58 0.34 20 0 4 46.39 0.82 20 0 -4 45.61 0.82 20 0 4 45.77 0.80 20 0 5 0.11 0.29 20 0 -5 -0.03 0.28 20 0 -5 -0.01 0.30 20 0 6 78.86 1.20 20 0 -6 75.46 1.17 20 0 -6 77.06 1.21 20 0 7 0.13 0.24 20 0 -7 0.08 0.24 20 0 8 31.59 0.55 20 0 9 0.06 0.16 20 -1 0 0.28 0.32 20 1 0 0.22 0.33 20 -1 0 -0.13 0.33 20 1 0 0.47 0.37 20 1 0 0.19 0.29 20 -1 -1 1.05 0.32 20 1 -1 0.85 0.33 20 -1 1 0.93 0.32 20 1 1 0.90 0.33 20 -1 -1 0.69 0.34 20 -1 1 0.94 0.32 20 1 1 0.63 0.36 20 -1 -1 0.93 0.36 20 1 -1 0.76 0.31 20 -1 2 0.51 0.32 20 1 2 0.19 0.32 20 -1 2 0.16 0.29 20 1 -2 0.58 0.36 20 1 2 0.41 0.34 20 -1 -2 0.19 0.34 20 -1 2 0.50 0.33 20 1 -2 0.86 0.33 20 -1 3 6.92 0.36 20 1 3 6.10 0.35 20 1 -3 6.86 0.39 20 1 3 6.43 0.35 20 1 -3 6.93 0.37 20 -1 -3 6.51 0.31 20 -1 3 6.40 0.32 20 -1 -3 6.59 0.37 20 -1 3 6.38 0.36 20 -1 4 5.50 0.33 20 1 4 4.92 0.34 20 -1 -4 5.39 0.34 20 1 -4 5.27 0.36 20 1 -4 5.64 0.36 20 -1 -4 5.63 0.35 20 -1 -4 5.42 0.30 20 -1 4 5.62 0.32 20 -1 5 11.69 0.37 20 1 5 11.58 0.37 20 -1 -5 12.10 0.36 20 -1 -5 11.12 0.39 20 -1 -5 11.07 0.36 20 -1 6 8.79 0.32 20 1 6 8.76 0.32 20 -1 -6 8.29 0.29 20 1 -6 8.76 0.35 20 -1 -6 9.25 0.33 20 -1 -6 8.31 0.32 20 1 7 0.38 0.22 20 -1 7 0.52 0.22 20 -1 -7 0.53 0.23 20 -1 8 1.93 0.20 20 1 8 2.02 0.19 20 -1 9 5.33 0.18 20 1 9 5.24 0.18 20 -2 0 156.66 2.29 20 2 0 158.81 2.30 20 2 0 155.56 2.33 20 -2 0 157.34 2.32 20 -2 0 157.40 2.31 20 -2 1 23.61 0.50 20 2 1 22.80 0.51 20 2 1 21.55 0.54 20 -2 -1 21.96 0.53 20 -2 1 22.42 0.52 20 -2 2 20.92 0.47 20 2 2 20.37 0.48 20 2 -2 21.15 0.53 20 2 2 21.12 0.51 20 -2 -2 20.92 0.51 20 -2 2 21.27 0.51 20 2 -2 20.42 0.48 20 -2 -2 19.58 0.46 20 -2 -2 20.23 0.50 20 -2 2 20.45 0.49 20 -2 3 10.90 0.34 20 2 3 10.52 0.35 20 -2 3 10.95 0.37 20 2 -3 9.45 0.36 20 -2 -3 10.15 0.38 20 -2 -3 9.90 0.34 20 -2 3 10.13 0.35 20 -2 -3 10.14 0.37 20 -2 4 105.32 1.56 20 2 4 102.80 1.57 20 -2 4 106.01 1.57 20 -2 -4 106.48 1.58 20 -2 -4 102.82 1.57 20 -2 -4 105.94 1.57 20 -2 5 3.97 0.26 20 2 5 4.44 0.26 20 -2 -5 4.26 0.25 20 -2 -5 4.28 0.28 20 -2 -5 4.36 0.27 20 -2 6 27.16 0.48 20 2 6 26.60 0.48 20 -2 -6 28.03 0.50 20 -2 -6 27.73 0.51 20 -2 7 7.30 0.23 20 2 7 7.76 0.23 20 -2 -7 7.20 0.24 20 -2 8 76.97 1.14 20 2 8 81.87 1.15 20 -3 0 0.21 0.24 20 -3 0 0.06 0.28 20 -3 1 4.13 0.27 20 -3 -1 4.44 0.30 20 -3 -1 4.09 0.25 20 -3 -1 3.91 0.30 20 -3 1 4.22 0.30 20 -3 -2 1.23 0.24 20 -3 2 1.03 0.24 20 -3 -2 1.24 0.23 20 -3 -2 1.35 0.27 20 -3 -2 1.21 0.27 20 -3 2 1.15 0.25 20 -3 3 2.14 0.26 20 -3 -3 1.76 0.24 20 -3 -3 1.38 0.26 20 -3 -3 1.65 0.25 20 -3 3 1.61 0.24 20 -3 4 5.57 0.26 20 -3 -4 5.43 0.27 20 -3 -4 5.88 0.26 20 -3 -4 5.02 0.25 20 -3 4 5.36 0.25 20 -3 4 4.74 0.19 20 -3 -5 0.64 0.19 20 -3 -5 0.82 0.22 20 -3 -5 0.82 0.15 20 -3 5 0.45 0.12 20 -3 -6 5.84 0.19 20 -4 0 62.22 0.98 20 -4 0 65.01 0.98 20 -4 -1 4.77 0.25 20 -4 1 5.03 0.25 20 -4 -1 4.37 0.21 20 -4 -1 4.83 0.25 20 -4 -2 63.94 0.97 20 -4 -2 65.52 0.98 20 -4 -2 62.49 0.96 20 -4 3 30.65 0.53 20 -4 3 32.05 0.53 20 -4 -3 31.63 0.52 20 -4 -3 32.17 0.53 20 -4 -3 29.84 0.51 20 -4 4 28.34 0.49 20 -4 -4 27.01 0.48 20 -4 -4 32.10 0.50 20 -4 4 30.53 0.49 20 -4 -6 135.27 1.90 20 -5 0 -0.11 0.11 20 -5 0 0.06 0.11 20 -5 1 8.57 0.19 20 -5 1 8.10 0.19 21 0 0 -0.16 0.23 21 0 -1 0.26 0.28 21 0 1 -0.10 0.27 21 0 -1 0.14 0.24 21 0 1 0.46 0.26 21 0 -2 3.17 0.27 21 0 2 4.37 0.28 21 0 -2 3.88 0.30 21 0 2 3.58 0.27 21 0 -3 0.25 0.25 21 0 3 -0.13 0.22 21 0 -3 0.18 0.24 21 0 3 -0.10 0.24 21 0 -4 0.30 0.23 21 0 4 0.29 0.23 21 0 -5 0.18 0.21 21 0 5 -0.14 0.20 21 0 6 1.48 0.17 21 0 7 -0.01 0.13 21 -1 0 11.78 0.34 21 1 0 11.11 0.36 21 1 -1 51.77 0.87 21 -1 -1 55.67 0.89 21 -1 1 50.88 0.88 21 -1 1 58.28 0.89 21 1 1 59.72 0.89 21 -1 -1 55.35 0.90 21 -1 1 54.73 0.90 21 1 1 56.07 0.90 21 1 -2 36.49 0.65 21 -1 -2 36.45 0.66 21 -1 2 39.93 0.66 21 1 2 37.10 0.66 21 -1 -2 39.09 0.67 21 -1 2 38.26 0.66 21 1 -2 38.85 0.68 21 1 2 37.74 0.66 21 1 -3 88.21 1.34 21 -1 3 93.10 1.34 21 1 3 93.85 1.34 21 -1 -3 87.99 1.34 21 -1 3 85.36 1.34 21 -1 -4 36.78 0.62 21 -1 4 35.05 0.61 21 1 4 36.10 0.61 21 -1 -4 35.50 0.60 21 -1 -5 20.38 0.39 21 -1 5 20.25 0.37 21 -1 -6 38.00 0.62 21 -1 6 39.38 0.61 21 1 6 38.86 0.61 21 1 7 10.17 0.21 21 -2 0 -0.10 0.22 21 -2 0 0.09 0.23 21 -2 1 0.34 0.21 21 -2 -1 0.39 0.23 21 -2 2 0.86 0.20 21 -2 -2 0.89 0.21 21 -2 2 0.98 0.22 21 -2 -3 2.60 0.22 21 -2 3 2.30 0.21 21 2 3 2.41 0.19 21 -2 -3 2.81 0.20 21 -2 4 24.28 0.43 21 2 4 25.35 0.44 21 -2 4 24.16 0.43 21 -2 -4 25.58 0.43 21 -2 -5 25.03 0.41 21 2 5 20.78 0.38 21 -3 0 270.58 3.78 21 -3 -1 107.83 1.50 21 -3 1 105.28 1.50 21 -3 -2 12.59 0.29 21 -3 2 13.01 0.28 21 -3 2 12.62 0.29 21 -3 -2 13.11 0.28 21 -3 3 17.46 0.32 21 -3 -3 17.34 0.33 21 -3 -4 37.03 0.57 22 0 1 0.07 0.15 22 0 -1 -0.13 0.12 22 -1 -1 0.11 0.14 22 -1 1 0.00 0.14 22 -1 -1 0.28 0.12 22 -1 -2 7.13 0.19 22 -1 -2 7.22 0.20 22 -1 2 6.54 0.18 TITL MC29_auto in Pbcn REM Pbcn (#60, found as Pbna in cab setting) CELL 1.54184 17.478110 8.935703 17.361773 90.0000 90.0000 90.0000 ZERR 4.00 0.000100 0.000056 0.000102 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y+1/2, z+1/2 SYMM -x, y,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N S Mn UNIT 104.00 112.00 24.00 8.00 4.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.1; aver:100.0 TEMP -173 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 40866 _shelx_res_file ; TITL [Mn(NCS)2(3-Methylpyridin)4] at pbcn in Pbcn mc29.res created by SHELXL-2016/6 at 08:08:26 on 07-Apr-2022 CELL 1.54184 17.47811 8.935703 17.361773 90 90 90 ZERR 4 0.0001 0.000056 0.000102 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Mn N S UNIT 104 112 4 24 8 EQIV $1 1-X,1-Y,1-Z EQIV $2 1-X,+Y,1.5-Z L.S. 10 PLAN 10 TEMP -173 HTAB C11 N1_$1 HTAB C15 S1_$2 HTAB C15 N1 BOND $H HTAB fmap 2 53 acta REM REM REM WGHT 0.042800 1.459500 FVAR 0.33261 MN1 3 0.500000 0.500000 0.500000 10.50000 0.01338 0.01517 = 0.01624 0.00049 -0.00030 -0.00031 S1 5 0.379251 0.287765 0.726285 11.00000 0.03527 0.02628 = 0.02457 0.00401 0.00961 -0.00033 C1 1 0.430065 0.325128 0.649997 11.00000 0.01947 0.01582 = 0.02382 0.00023 -0.00294 0.00113 N1 4 0.464393 0.353737 0.594115 11.00000 0.02019 0.02161 = 0.02200 0.00343 0.00104 -0.00059 N11 4 0.623682 0.406225 0.513713 11.00000 0.01659 0.01848 = 0.02089 -0.00224 -0.00110 0.00032 C11 1 0.680994 0.456246 0.469300 11.00000 0.01942 0.02011 = 0.02385 0.00030 -0.00004 0.00044 AFIX 43 H11 2 0.668777 0.523569 0.428777 11.00000 -1.20000 AFIX 0 C12 1 0.757321 0.415615 0.478902 11.00000 0.01769 0.02204 = 0.02920 -0.00278 0.00154 -0.00026 C13 1 0.774186 0.314804 0.537198 11.00000 0.01660 0.02724 = 0.03414 -0.00071 -0.00450 0.00287 AFIX 43 H13 2 0.825438 0.283210 0.545420 11.00000 -1.20000 AFIX 0 C14 1 0.715948 0.260570 0.583274 11.00000 0.02354 0.02682 = 0.02817 0.00440 -0.00500 0.00342 AFIX 43 H14 2 0.726560 0.191037 0.623264 11.00000 -1.20000 AFIX 0 C15 1 0.641793 0.309365 0.570137 11.00000 0.02028 0.02046 = 0.02222 -0.00002 -0.00159 -0.00024 AFIX 43 H15 2 0.602055 0.272809 0.602382 11.00000 -1.20000 AFIX 0 C16 1 0.817964 0.483228 0.428660 11.00000 0.02305 0.03686 = 0.03838 0.00144 0.00741 -0.00029 AFIX 137 H16A 2 0.805388 0.465065 0.374453 11.00000 -1.50000 H16B 2 0.867527 0.437548 0.440654 11.00000 -1.50000 H16C 2 0.820602 0.591251 0.438045 11.00000 -1.50000 AFIX 0 N21 4 0.528968 0.682742 0.587458 11.00000 0.01678 0.01803 = 0.02174 -0.00082 0.00077 -0.00065 C21 1 0.568366 0.653175 0.652165 11.00000 0.01988 0.01895 = 0.02063 -0.00117 0.00065 -0.00087 AFIX 43 H21 2 0.579930 0.551668 0.663532 11.00000 -1.20000 AFIX 0 C22 1 0.593281 0.762668 0.703612 11.00000 0.02407 0.02354 = 0.02089 -0.00310 0.00238 -0.00370 C23 1 0.573050 0.910221 0.687406 11.00000 0.02963 0.02153 = 0.02794 -0.00730 0.00493 -0.00591 AFIX 43 H23 2 0.588277 0.988617 0.721038 11.00000 -1.20000 AFIX 0 C24 1 0.530653 0.941995 0.622051 11.00000 0.02725 0.01634 = 0.03432 -0.00081 0.00538 -0.00020 AFIX 43 H24 2 0.515523 1.041791 0.610919 11.00000 -1.20000 AFIX 0 C25 1 0.510689 0.826049 0.573232 11.00000 0.01956 0.01983 = 0.02665 0.00178 0.00079 0.00072 AFIX 43 H25 2 0.482864 0.848780 0.527706 11.00000 -1.20000 AFIX 0 C26 1 0.639239 0.721318 0.773617 11.00000 0.03872 0.03286 = 0.02433 -0.00554 -0.00662 -0.00527 AFIX 137 H26A 2 0.688861 0.772265 0.771841 11.00000 -1.50000 H26B 2 0.647277 0.612794 0.774556 11.00000 -1.50000 H26C 2 0.611546 0.751935 0.820100 11.00000 -1.50000 AFIX 0 HKLF 4 REM [Mn(NCS)2(3-Methylpyridin)4] at pbcn in Pbcn REM R1 = 0.0277 for 2841 Fo > 4sig(Fo) and 0.0282 for all 2918 data REM 162 parameters refined using 0 restraints END WGHT 0.0428 1.4595 REM Instructions for potential hydrogen bonds HTAB C11 N1_$1 HTAB C15 S1_$2 HTAB C15 N1 REM Highest difference peak 0.451, deepest hole -0.346, 1-sigma level 0.049 Q1 1 0.7383 0.1470 0.6349 11.00000 0.05 0.45 Q2 1 0.5827 0.7117 0.6808 11.00000 0.05 0.28 Q3 1 0.5756 0.8366 0.6954 11.00000 0.05 0.23 Q4 1 0.7354 0.2587 0.5458 11.00000 0.05 0.23 Q5 1 0.7682 0.3233 0.4968 11.00000 0.05 0.23 Q6 1 0.6821 0.2946 0.5782 11.00000 0.05 0.21 Q7 1 0.3579 0.2283 0.6994 11.00000 0.05 0.21 Q8 1 0.6390 0.4040 0.4822 11.00000 0.05 0.21 Q9 1 0.7208 0.4432 0.4785 11.00000 0.05 0.20 Q10 1 0.5467 0.9155 0.6620 11.00000 0.05 0.20 ; _shelx_res_checksum 14976 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn Mn1 0.500000 0.500000 0.500000 0.01493(10) Uani d 1 . . S S1 0.37925(2) 0.28776(4) 0.72629(2) 0.02871(11) Uani d 1 . . C C1 0.43007(7) 0.32513(14) 0.65000(8) 0.0197(3) Uani d 1 . . N N1 0.46439(6) 0.35374(13) 0.59412(6) 0.0213(2) Uani d 1 . . N N11 0.62368(6) 0.40622(13) 0.51371(6) 0.0187(2) Uani d 1 . . C C11 0.68099(7) 0.45625(15) 0.46930(8) 0.0211(3) Uani d 1 . . H H11 0.668777 0.523569 0.428777 0.025 Uiso calc 1 . . C C12 0.75732(8) 0.41561(15) 0.47890(8) 0.0230(3) Uani d 1 . . C C13 0.77419(8) 0.31480(16) 0.53720(9) 0.0260(3) Uani d 1 . . H H13 0.825438 0.283210 0.545420 0.031 Uiso calc 1 . . C C14 0.71595(8) 0.26057(16) 0.58327(8) 0.0262(3) Uani d 1 . . H H14 0.726560 0.191037 0.623264 0.031 Uiso calc 1 . . C C15 0.64179(8) 0.30937(15) 0.57014(8) 0.0210(3) Uani d 1 . . H H15 0.602055 0.272809 0.602382 0.025 Uiso calc 1 . . C C16 0.81796(9) 0.48323(18) 0.42866(10) 0.0328(3) Uani d 1 . . H H16A 0.805388 0.465065 0.374453 0.049 Uiso calc 1 . . H H16B 0.867527 0.437548 0.440654 0.049 Uiso calc 1 . . H H16C 0.820602 0.591251 0.438045 0.049 Uiso calc 1 . . N N21 0.52897(6) 0.68274(12) 0.58746(6) 0.0188(2) Uani d 1 . . C C21 0.56837(7) 0.65317(14) 0.65216(7) 0.0198(3) Uani d 1 . . H H21 0.579930 0.551668 0.663532 0.024 Uiso calc 1 . . C C22 0.59328(8) 0.76267(16) 0.70361(8) 0.0228(3) Uani d 1 . . C C23 0.57305(8) 0.91022(16) 0.68741(8) 0.0264(3) Uani d 1 . . H H23 0.588277 0.988617 0.721038 0.032 Uiso calc 1 . . C C24 0.53065(8) 0.94200(15) 0.62205(9) 0.0260(3) Uani d 1 . . H H24 0.515523 1.041791 0.610919 0.031 Uiso calc 1 . . C C25 0.51069(8) 0.82605(15) 0.57323(8) 0.0220(3) Uani d 1 . . H H25 0.482864 0.848780 0.527706 0.026 Uiso calc 1 . . C C26 0.63924(10) 0.72132(18) 0.77362(9) 0.0320(3) Uani d 1 . . H H26A 0.688861 0.772265 0.771841 0.048 Uiso calc 1 . . H H26B 0.647277 0.612794 0.774556 0.048 Uiso calc 1 . . H H26C 0.611546 0.751935 0.820100 0.048 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 0.01338(16) 0.01517(16) 0.01624(17) -0.00031(10) -0.00030(9) 0.00049(9) S1 0.0353(2) 0.02628(19) 0.02457(18) -0.00033(14) 0.00961(14) 0.00401(13) C1 0.0195(6) 0.0158(6) 0.0238(6) 0.0011(5) -0.0029(5) 0.0002(5) N1 0.0202(5) 0.0216(5) 0.0220(5) -0.0006(4) 0.0010(4) 0.0034(4) N11 0.0166(5) 0.0185(5) 0.0209(5) 0.0003(4) -0.0011(4) -0.0022(4) C11 0.0194(6) 0.0201(6) 0.0238(6) 0.0004(5) 0.0000(5) 0.0003(5) C12 0.0177(6) 0.0220(6) 0.0292(6) -0.0003(5) 0.0015(5) -0.0028(5) C13 0.0166(6) 0.0272(7) 0.0341(8) 0.0029(5) -0.0045(5) -0.0007(6) C14 0.0235(7) 0.0268(7) 0.0282(7) 0.0034(5) -0.0050(5) 0.0044(6) C15 0.0203(6) 0.0205(6) 0.0222(6) -0.0002(5) -0.0016(5) 0.0000(5) C16 0.0231(7) 0.0369(8) 0.0384(9) -0.0003(6) 0.0074(6) 0.0014(6) N21 0.0168(5) 0.0180(5) 0.0217(5) -0.0006(4) 0.0008(4) -0.0008(4) C21 0.0199(6) 0.0190(6) 0.0206(6) -0.0009(5) 0.0006(5) -0.0012(5) C22 0.0241(6) 0.0235(6) 0.0209(6) -0.0037(5) 0.0024(5) -0.0031(5) C23 0.0296(7) 0.0215(6) 0.0279(7) -0.0059(5) 0.0049(5) -0.0073(5) C24 0.0272(7) 0.0163(6) 0.0343(7) -0.0002(5) 0.0054(6) -0.0008(5) C25 0.0196(6) 0.0198(6) 0.0266(7) 0.0007(5) 0.0008(5) 0.0018(5) C26 0.0387(8) 0.0329(8) 0.0243(7) -0.0053(7) -0.0066(6) -0.0055(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Mn1 N1 5_666 . 180.0 ? N1 Mn1 N11 . 5_666 91.56(4) y N1 Mn1 N11 . . 88.44(4) y N1 Mn1 N11 5_666 5_666 88.44(4) ? N1 Mn1 N11 5_666 . 91.56(4) ? N1 Mn1 N21 5_666 . 90.37(4) y N1 Mn1 N21 . 5_666 90.37(4) ? N1 Mn1 N21 5_666 5_666 89.63(4) ? N1 Mn1 N21 . . 89.63(4) y N11 Mn1 N11 . 5_666 180.00(5) ? N21 Mn1 N11 . . 89.06(4) y N21 Mn1 N11 5_666 . 90.94(4) y N21 Mn1 N11 . 5_666 90.94(4) ? N21 Mn1 N11 5_666 5_666 89.06(4) ? N21 Mn1 N21 . 5_666 180.0 ? N1 C1 S1 . . 177.78(12) ? C1 N1 Mn1 . . 153.96(10) y C11 N11 Mn1 . . 120.95(9) ? C11 N11 C15 . . 117.23(11) ? C15 N11 Mn1 . . 121.61(9) ? N11 C11 H11 . . 118.0 ? N11 C11 C12 . . 124.05(13) ? C12 C11 H11 . . 118.0 ? C11 C12 C16 . . 120.16(13) ? C13 C12 C11 . . 117.41(13) ? C13 C12 C16 . . 122.41(13) ? C12 C13 H13 . . 120.2 ? C14 C13 C12 . . 119.58(12) ? C14 C13 H13 . . 120.2 ? C13 C14 H14 . . 120.6 ? C13 C14 C15 . . 118.88(13) ? C15 C14 H14 . . 120.6 ? N11 C15 C14 . . 122.84(13) ? N11 C15 H15 . . 118.6 ? C14 C15 H15 . . 118.6 ? C12 C16 H16A . . 109.5 ? C12 C16 H16B . . 109.5 ? C12 C16 H16C . . 109.5 ? H16A C16 H16B . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? C21 N21 Mn1 . . 121.88(8) ? C25 N21 Mn1 . . 120.41(9) ? C25 N21 C21 . . 117.59(11) ? N21 C21 H21 . . 118.1 ? N21 C21 C22 . . 123.88(12) ? C22 C21 H21 . . 118.1 ? C21 C22 C26 . . 120.82(13) ? C23 C22 C21 . . 117.08(13) ? C23 C22 C26 . . 122.10(13) ? C22 C23 H23 . . 120.2 ? C24 C23 C22 . . 119.68(12) ? C24 C23 H23 . . 120.2 ? C23 C24 H24 . . 120.5 ? C25 C24 C23 . . 118.92(13) ? C25 C24 H24 . . 120.5 ? N21 C25 C24 . . 122.79(13) ? N21 C25 H25 . . 118.6 ? C24 C25 H25 . . 118.6 ? C22 C26 H26A . . 109.5 ? C22 C26 H26B . . 109.5 ? C22 C26 H26C . . 109.5 ? H26A C26 H26B . . 109.5 ? H26A C26 H26C . . 109.5 ? H26B C26 H26C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 N1 5_666 2.1830(11) ? Mn1 N1 . 2.1830(11) y Mn1 N11 5_666 2.3307(11) ? Mn1 N11 . 2.3306(11) y Mn1 N21 . 2.2866(11) y Mn1 N21 5_666 2.2866(11) ? S1 C1 . 1.6293(14) ? C1 N1 . 1.1690(18) ? N11 C11 . 1.3408(17) ? N11 C15 . 1.3450(17) ? C11 H11 . 0.9500 ? C11 C12 . 1.3926(18) ? C12 C13 . 1.387(2) ? C12 C16 . 1.500(2) ? C13 H13 . 0.9500 ? C13 C14 . 1.382(2) ? C14 H14 . 0.9500 ? C14 C15 . 1.3864(19) ? C15 H15 . 0.9500 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? N21 C21 . 1.3439(17) ? N21 C25 . 1.3427(17) ? C21 H21 . 0.9500 ? C21 C22 . 1.3945(18) ? C22 C23 . 1.394(2) ? C22 C26 . 1.503(2) ? C23 H23 . 0.9500 ? C23 C24 . 1.385(2) ? C24 H24 . 0.9500 ? C24 C25 . 1.383(2) ? C25 H25 . 0.9500 ? C26 H26A . 0.9800 ? C26 H26B . 0.9800 ? C26 H26C . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C11 H11 N1 5_666 0.95 2.60 3.2484(17) 126 C15 H15 S1 3_656 0.95 3.00 3.5588(14) 119 C15 H15 N1 . 0.95 2.52 3.1535(17) 125 _cod_database_fobs_code 2244119