#------------------------------------------------------------------------------ #$Date: 2021-11-03 23:18:08 +0200 (Wed, 03 Nov 2021) $ #$Revision: 270256 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519116.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4519116 loop_ _publ_author_name 'Alanazi, Abdulaziz M.' 'McNaughter, Paul D.' 'Alam, Firoz' 'Vitorica-Yrezabal, Inigo J' 'Whitehead, George F. S.' 'Tuna, Floriana' 'O'Brien, Paul' 'Collison, David' 'Lewis, David J.' _publ_section_title ; Structural Investigations of \a-MnS Nanocrystals and Thin Films Synthesized from Manganese(II) Xanthates by Hot Injection, Solvent-Less Thermolysis, and Doctor Blade Routes. ; _journal_issue 42 _journal_name_full 'ACS omega' _journal_page_first 27716 _journal_page_last 27725 _journal_paper_doi 10.1021/acsomega.1c02907 _journal_volume 6 _journal_year 2021 _chemical_formula_sum 'C12 H26 Mn N2 O2 S4' _chemical_formula_weight 413.53 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 132.491(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.8959(13) _cell_length_b 8.0893(4) _cell_length_c 15.3732(9) _cell_measurement_reflns_used 2419 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 72.10 _cell_measurement_theta_min 5.74 _cell_volume 1916.2(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_unetI/netI 0.0369 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 6616 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.061 _diffrn_reflns_theta_min 5.743 _exptl_absorpt_coefficient_mu 9.713 _exptl_absorpt_correction_T_max 0.593 _exptl_absorpt_correction_T_min 0.503912 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.433 _exptl_crystal_description block _exptl_crystal_F_000 868 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.060 _refine_diff_density_max 0.335 _refine_diff_density_min -0.225 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 99 _refine_ls_number_reflns 1868 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0301 _refine_ls_R_factor_gt 0.0261 _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^)+(0.0315P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0612 _refine_ls_wR_factor_ref 0.0626 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1670 _reflns_number_total 1868 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c02907_si_002.cif _cod_data_source_block s4581na _cod_original_cell_volume 1916.1(2) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4519116 _shelx_shelxl_version_number 2014/7 _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_estimated_absorpt_t_min 0.224 _shelx_estimated_absorpt_t_max 0.593 _shelx_res_file ; s4581na.res created by SHELXL-2014/7 TITL s4581na in C2/c CELL 1.54178 20.8959 8.0893 15.3732 90.000 132.491 90.000 ZERR 4.00 0.0013 0.0004 0.0009 0.000 0.007 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N O S Mn UNIT 48 104 8 8 16 4 L.S. 16 ACTA BOND $H FMAP 2 PLAN 0 HTAB C6 S1_$3 EQIV $3 x, y+1, z HTAB C3 S1_$2 EQIV $2 x, -y+1, z-1/2 HTAB C2 S2_$1 EQIV $1 -x, -y+1, -z CONF HTAB SIZE 0.060 0.140 0.220 TEMP -173.000 WGHT 0.031500 FVAR 0.12909 C1 1 0.108843 0.642397 0.238250 11.00000 0.00998 0.01305 = 0.01273 -0.00091 0.00776 -0.00067 C2 1 0.143816 0.501564 0.135888 11.00000 0.01573 0.01983 = 0.01178 -0.00151 0.00904 0.00232 AFIX 23 H2A 2 0.164140 0.601032 0.123040 11.00000 -1.20000 H2B 2 0.082353 0.481229 0.064042 11.00000 -1.20000 AFIX 0 C3 1 0.198646 0.354623 0.163273 11.00000 0.02405 0.02211 = 0.01966 0.00133 0.01737 0.00623 AFIX 137 H3A 2 0.258883 0.375451 0.235856 11.00000 -1.50000 H3B 2 0.196032 0.335602 0.097972 11.00000 -1.50000 H3C 2 0.176834 0.256838 0.173879 11.00000 -1.50000 AFIX 0 C4 1 0.153787 1.096307 0.350185 11.00000 0.01990 0.02472 = 0.02481 -0.00742 0.01596 -0.01152 AFIX 137 H4A 2 0.123405 1.098892 0.266302 11.00000 -1.50000 H4B 2 0.194865 1.003822 0.388518 11.00000 -1.50000 H4C 2 0.185359 1.200282 0.387484 11.00000 -1.50000 AFIX 0 C5 1 0.139104 1.055053 0.489365 11.00000 0.02020 0.02364 = 0.01642 -0.00742 0.01105 -0.00655 AFIX 137 H5A 2 0.176579 0.957504 0.519504 11.00000 -1.50000 H5B 2 0.098481 1.040922 0.500551 11.00000 -1.50000 H5C 2 0.174841 1.153421 0.532255 11.00000 -1.50000 AFIX 0 C6 1 0.033577 1.222193 0.316979 11.00000 0.02747 0.01048 = 0.03282 -0.00620 0.01612 -0.00041 AFIX 23 H6A 2 0.069423 1.323463 0.345810 11.00000 -1.20000 H6B 2 0.003859 1.222794 0.346788 11.00000 -1.20000 AFIX 0 MN1 6 0.000000 0.856693 0.250000 10.50000 0.00964 0.00823 = 0.01122 0.00000 0.00723 0.00000 N1 3 0.090060 1.075086 0.362623 11.00000 0.01466 0.01236 = 0.01686 -0.00269 0.00972 -0.00190 O1 4 0.153070 0.524020 0.237915 11.00000 0.01587 0.01732 = 0.01329 0.00173 0.01061 0.00577 S1 5 0.126437 0.650619 0.363036 11.00000 0.01563 0.01482 = 0.01136 0.00160 0.00935 0.00399 S2 5 0.039943 0.772873 0.123178 11.00000 0.01392 0.01492 = 0.01200 0.00258 0.00890 0.00334 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM s4581na in C2/c REM R1 = 0.0261 for 1670 Fo > 4sig(Fo) and 0.0301 for all 1868 data REM 99 parameters refined using 0 restraints END WGHT 0.0315 0.0000 REM Instructions for potential hydrogen bonds HTAB C2 S2_$1 HTAB C3 S1_$2 HTAB C6 S1_$3 REM Highest difference peak 0.335, deepest hole -0.225, 1-sigma level 0.064 Q1 1 0.1170 0.6530 0.3001 11.00000 0.05 0.34 Q2 1 0.0908 0.7731 0.3516 11.00000 0.05 0.32 Q3 1 0.0515 1.3071 0.3716 11.00000 0.05 0.29 Q4 1 0.0000 1.2370 0.2500 10.50000 0.05 0.27 Q5 1 0.0600 1.1479 0.3381 11.00000 0.05 0.25 Q6 1 0.0712 0.6560 0.1808 11.00000 0.05 0.24 Q7 1 0.0573 0.9926 0.3095 11.00000 0.05 0.24 Q8 1 0.1712 0.4199 0.1583 11.00000 0.05 0.23 Q9 1 0.1178 1.0731 0.4299 11.00000 0.05 0.21 Q10 1 -0.0204 0.7731 0.0378 11.00000 0.05 0.20 Q11 1 0.0537 1.3364 0.2877 11.00000 0.05 0.20 Q12 1 0.2323 0.4378 0.3189 11.00000 0.05 0.20 Q13 1 0.1378 0.5019 0.3300 11.00000 0.05 0.19 Q14 1 0.1856 0.8181 0.5197 11.00000 0.05 0.19 Q15 1 0.0726 0.6748 0.4207 11.00000 0.05 0.19 Q16 1 0.0139 0.6299 0.0101 11.00000 0.05 0.19 Q17 1 0.0996 0.7195 0.2085 11.00000 0.05 0.19 Q18 1 0.1383 0.8407 0.2119 11.00000 0.05 0.19 Q19 1 -0.0097 0.8921 0.0726 11.00000 0.05 0.19 Q20 1 0.0000 0.6110 0.2500 10.50000 0.05 0.18 ; _shelx_res_checksum 28801 _shelx_hkl_file ; -1 1 0 17.89 0.75 -2 2 0 385.35 11.41 -3 3 0 311.65 9.83 -3 3 0 335.12 11.31 3 -3 0 319.03 8.20 4 -4 0 17.50 1.30 5 -5 0 16.39 1.39 6 -6 0 32.51 1.84 7 -7 0 0.92 1.04 -8 8 0 17.16 1.89 8 -8 0 19.05 1.56 -10 8 1 28.22 2.46 9 -7 -1 6.19 1.24 8 -6 -1 27.91 2.18 7 -5 -1 121.77 3.70 6 -4 -1 1.43 0.62 5 -3 -1 176.13 6.96 5 -3 -1 171.68 4.65 -5 3 1 172.94 6.78 -5 3 1 170.15 5.71 -4 2 1 948.18 27.65 -4 2 1 956.50 30.58 2 0 -1 0.11 0.15 -2 0 1 0.11 0.19 1 1 -1 363.67 10.58 -1 -1 1 362.07 11.61 0 2 -1 66.91 2.38 -1 3 -1 2.18 0.60 1 -3 1 3.26 0.73 -2 4 -1 23.71 1.58 2 -4 1 20.79 1.51 3 -5 1 38.70 2.15 4 -6 1 7.29 1.16 -5 7 -1 11.66 1.93 -5 7 -1 7.85 1.99 5 -7 1 9.81 1.09 -6 8 -1 18.08 2.02 6 -8 1 15.34 1.57 -7 9 -1 88.20 2.97 -12 8 2 2.01 0.96 11 -7 -2 8.29 1.28 10 -6 -2 106.15 4.04 9 -5 -2 1.14 0.88 8 -4 -2 293.77 7.32 8 -4 -2 282.54 8.30 7 -3 -2 320.38 7.95 -7 3 2 310.13 10.01 -7 3 2 322.53 11.57 6 -2 -2 266.65 6.70 6 -2 -2 270.39 10.21 -6 2 2 276.44 9.57 -5 1 2 23.23 1.46 -4 0 2 24.20 1.18 3 1 -2 576.85 16.64 -3 -1 2 564.69 18.17 2 2 -2 32.52 1.53 1 3 -2 2.57 0.67 -1 -3 2 2.23 0.77 0 4 -2 77.30 3.16 0 -4 2 75.70 2.93 1 -5 2 -0.88 0.85 2 -6 2 0.02 1.00 -3 7 -2 93.90 4.68 -3 7 -2 89.69 4.68 3 -7 2 95.19 3.61 -4 8 -2 4.05 1.26 -4 8 -2 3.00 1.45 -4 8 -2 2.69 1.33 4 -8 2 4.04 1.17 -5 9 -2 32.70 1.52 13 -7 -3 7.83 1.12 12 -6 -3 2.79 1.04 11 -5 -3 123.38 4.41 10 -4 -3 41.44 2.09 -9 3 3 63.29 2.99 -9 3 3 62.49 3.75 -8 2 3 177.41 6.92 -7 1 3 89.15 3.71 -6 0 3 0.17 0.52 -5 -1 3 208.46 7.00 4 2 -3 26.36 1.45 -4 -2 3 30.04 1.70 3 3 -3 129.78 4.51 2 4 -3 62.92 2.78 -2 -4 3 56.54 2.65 -1 -5 3 233.18 7.04 0 -6 3 119.09 4.61 -1 7 -3 -1.27 1.13 -1 7 -3 -0.01 1.37 -1 7 -3 0.31 1.48 1 -7 3 0.45 1.16 -2 8 -3 60.02 3.49 -2 8 -3 53.39 2.92 -2 8 -3 56.63 3.23 -3 9 -3 0.66 0.78 -3 9 -3 0.79 0.51 -3 9 -3 0.99 0.70 15 -7 -4 22.45 1.36 -15 7 4 22.44 2.10 14 -6 -4 23.90 1.92 13 -5 -4 18.79 1.71 12 -4 -4 1.76 0.97 11 -3 -4 55.91 2.39 -11 3 4 57.73 3.88 -10 2 4 338.08 12.27 -9 1 4 120.85 4.95 -8 0 4 241.10 8.36 -7 -1 4 277.19 9.33 6 2 -4 22.07 1.43 -6 -2 4 22.17 1.56 5 3 -4 106.02 3.97 4 4 -4 250.26 8.33 2 6 -4 66.18 3.15 -2 -6 4 61.41 3.41 1 7 -4 228.14 7.91 1 7 -4 226.10 8.78 1 7 -4 227.65 7.44 -1 -7 4 234.49 7.34 0 8 -4 0.71 1.07 0 8 -4 -0.14 1.18 0 8 -4 -0.01 1.05 -1 9 -4 64.85 2.91 -1 9 -4 68.28 2.49 16 -6 -5 34.30 1.92 -16 6 5 37.10 3.24 15 -5 -5 22.60 1.77 14 -4 -5 3.88 1.07 13 -3 -5 41.00 2.05 -12 2 5 58.71 3.70 -11 1 5 369.61 13.06 -10 0 5 -0.12 0.70 -9 -1 5 30.59 1.85 -8 -2 5 292.18 10.13 -7 -3 5 15.53 1.66 6 4 -5 41.10 2.43 4 6 -5 -0.20 1.01 4 6 -5 0.44 1.32 4 6 -5 0.62 1.08 3 7 -5 0.56 1.09 3 7 -5 -0.54 1.28 3 7 -5 0.58 1.08 -3 -7 5 0.00 1.56 2 8 -5 54.39 2.55 2 8 -5 55.47 3.35 2 8 -5 53.98 2.68 1 9 -5 0.62 0.54 1 9 -5 1.54 0.96 1 9 -5 0.29 0.81 18 -6 -6 4.73 0.78 -18 6 6 3.48 1.27 17 -5 -6 31.44 1.93 16 -4 -6 43.53 2.37 16 -4 -6 44.68 2.41 15 -3 -6 15.38 1.72 15 -3 -6 10.37 1.23 14 -2 -6 15.21 1.37 -13 1 6 49.01 3.21 -12 0 6 159.38 6.44 -11 -1 6 77.33 3.55 -10 -2 6 17.69 1.65 8 4 -6 2.47 0.91 7 5 -6 17.97 1.49 7 5 -6 20.79 1.54 6 6 -6 12.83 1.45 6 6 -6 7.41 1.49 6 6 -6 13.60 1.95 6 6 -6 9.59 1.25 5 7 -6 9.36 1.19 5 7 -6 5.83 1.43 5 7 -6 11.43 1.41 5 7 -6 5.57 1.52 4 8 -6 11.08 1.61 4 8 -6 15.50 1.34 4 8 -6 15.55 1.74 3 9 -6 0.56 0.88 3 9 -6 1.67 0.83 19 -5 -7 23.92 1.53 -19 5 7 22.99 2.42 18 -4 -7 21.86 1.70 18 -4 -7 21.09 1.70 17 -3 -7 39.54 2.23 17 -3 -7 39.30 2.30 16 -2 -7 25.00 1.98 16 -2 -7 18.62 1.54 15 -1 -7 14.26 1.35 14 0 -7 0.12 0.74 -14 0 7 -0.34 0.98 -13 -1 7 0.49 0.84 -12 -2 7 47.31 2.87 11 3 -7 1.93 0.80 -11 -3 7 1.14 1.01 10 4 -7 29.65 1.75 10 4 -7 30.28 1.51 9 5 -7 56.85 2.37 9 5 -7 55.53 2.49 8 6 -7 1.11 0.60 8 6 -7 1.16 1.28 8 6 -7 0.88 0.89 8 6 -7 1.76 1.17 7 7 -7 1.04 0.87 7 7 -7 3.83 1.42 7 7 -7 0.56 1.08 6 8 -7 37.97 2.71 6 8 -7 40.82 2.35 6 8 -7 39.07 1.69 5 9 -7 47.40 2.25 5 9 -7 44.99 1.99 -21 5 8 0.32 0.95 20 -4 -8 9.00 1.00 20 -4 -8 9.43 1.10 -20 4 8 10.15 1.96 19 -3 -8 142.65 4.64 19 -3 -8 132.14 4.71 18 -2 -8 0.72 0.93 18 -2 -8 0.27 0.82 17 -1 -8 1.17 0.89 17 -1 -8 2.93 1.03 16 0 -8 20.47 1.56 15 1 -8 7.99 1.05 14 2 -8 19.42 1.51 13 3 -8 67.56 2.80 12 4 -8 49.70 1.75 12 4 -8 49.60 2.33 11 5 -8 26.45 1.80 11 5 -8 28.00 1.98 11 5 -8 24.41 1.40 11 5 -8 27.34 2.20 10 6 -8 -0.17 1.19 10 6 -8 1.06 1.23 10 6 -8 1.58 1.10 10 6 -8 0.64 0.67 9 7 -8 52.43 3.24 9 7 -8 49.95 2.65 9 7 -8 51.76 1.82 8 8 -8 12.49 1.29 8 8 -8 10.54 1.42 7 9 -8 1.04 0.62 7 9 -8 1.63 0.51 22 -4 -9 19.17 1.21 22 -4 -9 17.74 1.11 -22 4 9 17.30 1.75 21 -3 -9 30.57 1.77 21 -3 -9 29.35 1.72 -21 3 9 19.18 2.26 20 -2 -9 127.13 4.41 20 -2 -9 115.75 4.14 19 -1 -9 34.02 2.16 19 -1 -9 39.05 2.19 18 0 -9 -0.02 0.89 18 0 -9 0.28 0.92 17 1 -9 131.11 4.73 17 1 -9 136.65 4.54 17 1 -9 133.12 4.70 16 2 -9 5.02 1.36 16 2 -9 5.85 1.11 -16 -2 9 6.26 2.95 15 3 -9 24.49 2.03 15 3 -9 24.26 1.90 14 4 -9 0.48 0.81 14 4 -9 1.08 0.98 14 4 -9 0.22 1.05 13 5 -9 6.87 1.44 13 5 -9 6.17 1.27 13 5 -9 6.22 1.11 12 6 -9 161.13 5.32 12 6 -9 159.05 5.54 11 7 -9 7.32 1.13 10 8 -9 60.23 2.80 10 8 -9 58.28 2.30 23 -3 -10 6.25 0.74 23 -3 -10 5.74 0.75 -23 3 10 6.41 1.25 22 -2 -10 33.25 1.84 22 -2 -10 33.93 1.95 21 -1 -10 37.28 2.12 21 -1 -10 39.15 2.27 20 0 -10 55.43 2.74 20 0 -10 66.06 2.91 19 1 -10 1.52 0.99 19 1 -10 2.98 1.06 19 1 -10 2.37 1.00 18 2 -10 65.33 3.13 18 2 -10 73.97 3.07 18 2 -10 69.81 3.00 17 3 -10 8.80 1.49 17 3 -10 8.30 1.29 17 3 -10 6.41 1.14 16 4 -10 54.04 2.62 16 4 -10 48.29 2.79 16 4 -10 50.44 2.14 15 5 -10 15.20 1.66 15 5 -10 15.14 1.52 15 5 -10 14.83 1.24 14 6 -10 9.27 1.35 14 6 -10 11.48 1.15 13 7 -10 50.59 2.03 24 -2 -11 1.30 0.57 24 -2 -11 1.62 0.63 23 -1 -11 2.10 0.78 23 -1 -11 1.81 0.80 22 0 -11 0.17 0.82 22 0 -11 0.73 0.80 21 1 -11 7.24 1.20 21 1 -11 5.95 1.18 21 1 -11 5.53 1.06 20 2 -11 52.03 2.47 20 2 -11 46.93 2.50 20 2 -11 42.96 2.44 19 3 -11 1.25 0.94 19 3 -11 2.34 1.01 19 3 -11 3.54 1.21 18 4 -11 1.30 1.12 18 4 -11 0.57 0.94 17 5 -11 45.36 1.55 17 5 -11 48.16 2.52 17 5 -11 45.23 2.25 16 6 -11 6.15 1.04 15 7 -11 10.90 0.97 25 -1 -12 7.43 0.75 24 0 -12 6.12 0.87 24 0 -12 8.89 0.92 23 1 -12 33.03 1.79 23 1 -12 34.64 1.89 22 2 -12 2.90 0.92 22 2 -12 2.40 0.87 22 2 -12 4.13 0.99 21 3 -12 13.03 1.30 21 3 -12 11.61 1.20 21 3 -12 11.44 1.37 20 4 -12 56.85 2.64 20 4 -12 53.32 2.34 19 5 -12 6.17 0.95 19 5 -12 2.43 0.89 18 6 -12 61.87 2.37 25 1 -13 1.51 0.52 24 2 -13 59.41 2.20 24 2 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52.10 2.55 -10 6 7 45.32 3.39 -10 6 7 40.04 3.52 10 -6 -7 42.93 2.31 -11 7 7 1.66 1.55 -11 7 7 2.19 1.58 -12 8 7 64.36 2.94 -12 8 7 56.21 2.83 -5 7 -6 102.93 4.09 -4 6 -6 25.50 2.38 3 -5 6 41.32 2.71 2 -4 6 299.46 13.64 2 -4 6 308.60 9.08 1 -3 6 8.65 0.63 1 -3 6 8.51 2.40 0 -2 6 0.09 1.61 0 -2 6 0.36 0.46 -1 -1 6 3.84 0.58 -1 -1 6 1.44 1.57 -2 0 6 1.56 1.30 -2 0 6 1.16 0.50 -3 1 6 189.45 6.08 -3 1 6 176.61 7.95 -4 2 6 130.63 4.64 -4 2 6 119.13 5.88 4 -2 -6 119.84 3.74 -5 3 6 37.71 2.27 5 -3 -6 37.37 1.86 -6 4 6 13.03 1.67 6 -4 -6 17.22 1.50 7 -5 -6 15.78 1.53 -8 6 6 6.28 1.73 -8 6 6 7.98 2.00 8 -6 -6 5.76 1.18 -9 7 6 11.01 1.90 -9 7 6 12.25 1.83 -10 8 6 4.79 1.18 -10 8 6 2.89 1.13 -6 6 -5 99.43 4.58 5 -5 5 139.77 5.14 4 -4 5 7.60 1.61 4 -4 5 6.71 2.43 4 -4 5 11.91 1.84 3 -3 5 61.16 4.89 2 -2 5 11.93 2.42 1 -1 5 7.06 1.91 0 0 5 1.37 1.20 -1 1 5 1.82 1.13 -1 1 5 1.77 0.56 -2 2 5 186.34 6.09 -2 2 5 173.46 7.48 -3 3 5 1.76 0.90 -4 4 5 -0.49 0.77 -5 5 5 102.13 4.93 5 -5 -5 105.52 3.75 -6 6 5 2.86 1.44 -6 6 5 3.26 1.29 6 -6 -5 3.61 1.10 -7 7 5 9.93 1.64 -7 7 5 7.20 1.65 7 -7 -5 12.29 1.52 -8 8 5 26.89 2.22 -8 8 5 19.53 1.71 -9 9 5 5.22 0.80 7 -5 4 0.07 1.10 6 -4 4 64.02 3.24 6 -4 4 67.02 5.27 5 -3 4 0.63 1.68 4 -2 4 0.82 1.62 3 -1 4 0.11 1.29 2 0 4 17.02 2.17 1 1 4 0.90 1.12 1 1 4 1.34 0.54 0 2 4 195.47 6.44 -1 3 4 69.62 3.09 -2 4 4 324.05 11.46 -2 4 4 334.58 10.93 -3 5 4 29.56 2.55 -3 5 4 30.67 2.60 -4 6 4 94.83 3.85 4 -6 -4 93.25 3.75 -5 7 4 7.52 1.46 -5 7 4 10.76 1.63 5 -7 -4 7.24 1.39 -6 8 4 1.03 1.06 -6 8 4 1.45 1.07 -7 9 4 4.73 0.90 9 -5 3 2.04 1.12 8 -4 3 108.73 5.00 8 -4 3 108.35 6.88 8 -4 3 105.04 4.28 7 -3 3 8.13 2.30 6 -2 3 19.53 2.91 5 -1 3 283.36 11.76 4 0 3 -0.33 1.19 3 1 3 45.39 3.04 3 1 3 46.36 1.99 1 3 3 151.55 5.99 1 3 3 154.12 5.48 0 4 3 1.52 1.02 0 4 3 1.29 0.85 -1 5 3 242.98 9.20 -1 5 3 241.58 8.81 -2 6 3 19.35 1.70 -2 6 3 15.50 2.37 -3 7 3 31.72 2.65 -3 7 3 28.15 2.18 -3 7 3 25.64 2.18 -4 8 3 98.10 3.80 -4 8 3 105.60 3.98 -5 9 3 2.48 0.78 -5 9 3 3.53 1.25 11 -5 2 0.67 0.94 10 -4 2 -1.44 2.10 10 -4 2 1.47 1.48 10 -4 2 -0.25 1.05 9 -3 2 99.65 6.45 9 -3 2 110.18 5.07 8 -2 2 22.23 3.05 7 -1 2 12.40 2.17 6 0 2 841.15 30.40 5 1 2 90.51 3.25 5 1 2 83.26 4.38 4 2 2 42.84 2.06 3 3 2 311.30 10.84 3 3 2 305.19 9.96 2 4 2 53.80 3.18 2 4 2 55.64 2.95 1 5 2 -0.59 0.90 1 5 2 0.11 1.12 0 6 2 54.71 2.54 0 6 2 54.18 3.91 -1 7 2 1.05 1.35 -1 7 2 2.42 1.33 -1 7 2 0.61 0.88 -1 7 2 2.82 1.06 -2 8 2 -0.30 0.94 -2 8 2 0.83 0.58 -2 8 2 1.12 1.33 -2 8 2 0.22 1.26 -3 9 2 4.42 1.25 -3 9 2 3.84 0.71 -3 9 2 3.78 1.11 13 -5 1 38.62 2.10 12 -4 1 31.49 2.30 11 -3 1 -0.40 1.91 11 -3 1 2.12 1.06 11 -3 1 0.96 1.42 10 -2 1 124.18 7.07 9 -1 1 100.95 5.68 8 0 1 -0.77 1.05 7 1 1 441.90 16.61 6 2 1 16.18 1.82 6 2 1 13.46 1.34 5 3 1 35.40 2.53 5 3 1 32.16 2.07 4 4 1 35.12 2.68 4 4 1 29.65 2.19 3 5 1 36.84 2.67 3 5 1 38.49 3.06 2 6 1 0.02 1.40 2 6 1 0.51 0.74 1 7 1 1.12 1.12 1 7 1 0.68 1.12 1 7 1 0.10 1.34 1 7 1 -0.33 0.82 0 8 1 11.22 1.16 0 8 1 7.78 1.48 0 8 1 6.10 1.59 -1 9 1 151.29 5.31 -1 9 1 154.83 5.82 15 -5 0 20.16 1.39 14 -4 0 42.51 2.47 13 -3 0 98.12 4.91 13 -3 0 101.14 3.59 13 -3 0 102.50 4.06 12 -2 0 119.87 6.99 12 -2 0 118.92 5.16 12 -2 0 107.85 4.30 11 -1 0 69.26 4.88 10 0 0 15.08 2.41 9 1 0 5.34 1.52 8 2 0 8.30 1.49 8 2 0 7.06 1.10 7 3 0 51.78 2.87 7 3 0 61.15 3.26 6 4 0 1.44 1.12 6 4 0 4.14 1.24 5 5 0 11.73 1.88 5 5 0 15.67 2.35 4 6 0 30.64 3.22 4 6 0 29.31 1.28 3 7 0 107.63 6.10 3 7 0 104.17 3.25 3 7 0 97.83 4.82 3 7 0 103.54 4.06 3 7 0 100.71 4.10 2 8 0 14.26 1.97 2 8 0 10.66 1.48 1 9 0 32.98 2.15 1 9 0 33.00 2.46 17 -5 -1 66.95 2.37 16 -4 -1 0.95 0.84 15 -3 -1 -0.23 0.98 15 -3 -1 1.13 0.80 14 -2 -1 78.57 4.01 14 -2 -1 72.51 3.34 14 -2 -1 75.82 2.93 13 -1 -1 30.16 2.43 13 -1 -1 23.58 1.70 12 0 -1 -1.12 1.29 11 1 -1 4.08 1.45 9 3 -1 117.80 5.24 9 3 -1 120.33 5.01 8 4 -1 50.90 3.08 8 4 -1 54.05 3.48 7 5 -1 123.53 6.14 6 6 -1 145.06 6.16 6 6 -1 155.31 5.34 6 6 -1 152.45 4.92 6 6 -1 158.62 7.56 5 7 -1 0.50 0.92 5 7 -1 -0.01 1.08 5 7 -1 0.09 1.27 4 8 -1 155.02 5.21 4 8 -1 144.87 5.16 4 8 -1 156.46 6.36 3 9 -1 6.64 1.34 3 9 -1 5.19 1.01 18 -4 -2 9.87 0.98 17 -3 -2 0.84 0.94 17 -3 -2 2.54 0.82 16 -2 -2 75.68 3.30 16 -2 -2 69.17 2.82 15 -1 -2 75.92 3.02 15 -1 -2 79.34 3.37 15 -1 -2 83.31 4.14 14 0 -2 18.82 1.41 11 3 -2 1.90 1.22 10 4 -2 343.74 12.62 9 5 -2 2.03 1.66 9 5 -2 0.10 0.78 8 6 -2 99.06 5.84 8 6 -2 97.97 3.85 8 6 -2 87.69 3.13 8 6 -2 87.38 4.36 7 7 -2 192.06 6.34 7 7 -2 181.79 7.29 7 7 -2 189.11 5.83 6 8 -2 0.31 0.83 6 8 -2 2.36 1.43 6 8 -2 0.49 0.95 5 9 -2 74.31 2.58 5 9 -2 75.19 3.54 19 -3 -3 1.73 0.77 18 -2 -3 2.80 0.90 18 -2 -3 2.29 1.04 17 -1 -3 181.56 5.66 17 -1 -3 184.30 6.07 16 0 -3 0.77 1.37 16 0 -3 0.13 0.81 16 0 -3 0.52 0.88 15 1 -3 19.23 1.47 15 1 -3 15.52 1.48 14 2 -3 208.05 6.21 13 3 -3 24.94 1.64 12 4 -3 22.00 1.67 12 4 -3 23.01 2.68 11 5 -3 137.38 4.88 11 5 -3 133.69 4.36 11 5 -3 129.60 6.62 10 6 -3 12.82 1.58 10 6 -3 10.13 2.46 10 6 -3 11.70 1.77 9 7 -3 5.09 1.44 9 7 -3 2.82 1.13 9 7 -3 2.18 0.57 8 8 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28.86 1.95 16 6 -6 2.23 0.91 15 7 -6 48.51 2.29 14 8 -6 11.21 0.94 24 0 -7 -0.02 0.39 23 1 -7 36.47 1.49 22 2 -7 7.55 0.89 21 3 -7 6.09 0.86 20 4 -7 3.58 0.80 19 5 -7 23.61 1.42 19 5 -7 23.35 1.61 18 6 -7 73.09 2.75 17 7 -7 1.89 0.61 21 5 -8 -0.57 0.46 20 6 -8 2.83 0.53 18 4 -17 36.02 1.49 19 3 -17 12.57 1.01 19 3 -17 13.00 1.07 20 2 -17 76.07 2.79 21 1 -17 51.37 2.19 22 0 -17 -0.04 0.61 23 -1 -17 78.34 2.59 15 5 -16 5.01 0.74 16 4 -16 56.37 2.46 17 3 -16 27.85 1.14 17 3 -16 28.62 1.78 18 2 -16 3.30 1.00 18 2 -16 2.33 0.55 19 1 -16 33.38 2.18 20 0 -16 15.36 1.39 21 -1 -16 19.84 1.49 22 -2 -16 30.22 1.54 13 5 -15 72.21 2.94 13 5 -15 74.31 2.43 14 4 -15 28.59 2.24 14 4 -15 30.24 1.70 15 3 -15 62.10 2.59 15 3 -15 64.10 2.88 16 2 -15 8.41 1.40 17 1 -15 20.83 1.79 18 0 -15 -0.42 0.87 18 0 -15 0.67 1.06 19 -1 -15 3.10 1.04 19 -1 -15 3.39 0.93 20 -2 -15 4.11 0.82 20 -2 -15 2.70 0.90 21 -3 -15 8.80 0.92 10 6 -14 0.09 0.54 11 5 -14 1.10 0.84 11 5 -14 0.52 0.71 12 4 -14 24.85 1.91 -14 -2 14 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1.63 2.00 -9 1 10 12.67 2.78 -10 2 10 3.10 1.94 -10 2 10 1.72 1.09 -11 3 10 17.71 3.28 -12 4 10 4.91 1.73 12 -4 -10 8.01 1.31 -13 5 10 20.53 2.48 -14 6 10 11.10 2.09 -14 6 10 9.62 2.06 -15 7 10 2.94 1.12 -15 7 10 1.53 1.22 -1 7 -9 0.51 0.74 -1 7 -9 1.64 0.82 0 6 -9 6.85 1.59 -1 -5 9 77.34 3.67 -2 -4 9 18.30 3.75 -2 -4 9 15.75 1.86 -3 -3 9 -1.22 2.17 -3 -3 9 -0.19 1.28 -3 -3 9 0.52 0.77 -4 -2 9 292.44 7.89 -4 -2 9 277.42 12.87 -5 -1 9 3.20 1.90 -6 0 9 0.53 1.61 -7 1 9 16.24 2.75 -8 2 9 31.48 2.30 -8 2 9 34.69 3.86 -9 3 9 123.76 6.88 -9 3 9 115.52 5.21 9 -3 -9 117.89 4.04 10 -4 -9 1.75 0.91 -11 5 9 14.92 2.54 -11 5 9 12.50 2.27 11 -5 -9 10.72 1.41 11 -5 -9 10.79 1.35 -12 6 9 143.44 6.15 -12 6 9 152.16 6.70 -13 7 9 11.57 1.64 -13 7 9 14.31 2.00 -13 7 9 14.89 1.99 -14 8 9 18.54 1.37 -3 7 -8 4.36 0.93 -3 7 -8 5.76 0.93 -2 6 -8 -0.39 1.18 1 -5 8 2.51 1.28 0 -4 8 9.58 3.07 0 -4 8 8.97 1.37 -1 -3 8 34.83 1.35 -1 -3 8 32.52 2.30 -1 -3 8 39.96 4.57 -2 -2 8 78.32 5.56 -2 -2 8 84.17 2.70 -3 -1 8 117.29 3.69 -3 -1 8 132.82 7.00 -4 0 8 133.32 6.94 -5 1 8 29.22 1.85 -5 1 8 24.39 2.95 -6 2 8 12.55 1.45 -6 2 8 11.02 2.09 6 -2 -8 10.29 1.20 -7 3 8 9.53 1.51 7 -3 -8 10.40 1.29 8 -4 -8 191.51 5.84 -9 5 8 11.46 2.11 -9 5 8 8.42 1.93 9 -5 -8 7.85 1.25 -10 6 8 -0.11 1.34 -10 6 8 1.66 1.52 10 -6 -8 1.79 1.02 -11 7 8 176.71 6.15 -11 7 8 178.86 6.51 -11 7 8 169.12 7.19 -12 8 8 2.94 0.91 -12 8 8 3.35 0.92 -4 6 -7 16.49 1.89 3 -5 7 61.60 3.14 2 -4 7 22.33 2.24 2 -4 7 19.85 2.07 2 -4 7 19.30 3.40 1 -3 7 3.23 2.31 1 -3 7 2.13 0.99 0 -2 7 11.98 2.60 -1 -1 7 211.33 9.65 -1 -1 7 204.19 5.10 -2 0 7 -0.07 0.33 -2 0 7 -0.80 1.13 -3 1 7 97.11 3.60 -3 1 7 90.53 5.14 -4 2 7 190.06 8.57 -4 2 7 195.48 6.70 -5 3 7 13.60 1.57 -5 3 7 15.06 1.88 -6 4 7 24.46 2.40 6 -4 -7 26.23 1.82 -7 5 7 70.46 3.34 7 -5 -7 62.68 2.90 -8 6 7 1.34 1.40 -8 6 7 2.28 1.42 -8 6 7 1.91 1.27 8 -6 -7 0.82 0.98 -9 7 7 2.83 1.35 -9 7 7 5.95 1.78 -9 7 7 3.47 1.28 -10 8 7 119.14 4.30 -10 8 7 118.37 4.33 -6 6 -6 5.84 1.23 5 -5 6 49.17 2.84 4 -4 6 161.77 6.35 4 -4 6 162.29 8.97 4 -4 6 161.05 5.89 3 -3 6 58.08 2.53 3 -3 6 66.50 5.19 2 -2 6 1.86 1.78 1 -1 6 0.43 1.52 0 0 6 4.28 1.71 -1 1 6 3.04 1.30 -1 1 6 2.12 0.63 -2 2 6 19.09 1.44 -2 2 6 20.71 2.33 -3 3 6 86.99 4.13 -3 3 6 88.21 3.79 -4 4 6 7.46 1.51 -4 4 6 8.66 1.46 -5 5 6 5.91 1.35 -6 6 6 10.31 1.55 -6 6 6 7.92 1.55 6 -6 -6 12.95 1.65 -7 7 6 15.50 1.72 -7 7 6 18.75 1.93 7 -7 -6 19.21 1.82 -8 8 6 23.42 1.94 -8 8 6 24.33 1.93 -9 9 6 0.82 0.57 7 -5 5 0.58 1.06 6 -4 5 30.02 4.07 6 -4 5 30.64 2.34 5 -3 5 25.54 3.82 4 -2 5 15.42 2.99 3 -1 5 7.79 1.96 2 0 5 -1.01 1.28 1 1 5 6.29 1.54 0 2 5 183.46 6.27 0 2 5 192.02 7.94 -1 3 5 54.36 2.74 -1 3 5 54.49 3.15 -2 4 5 17.57 2.10 -2 4 5 15.94 1.82 -3 5 5 64.17 3.81 -3 5 5 71.71 3.02 -4 6 5 1.55 1.04 -4 6 5 1.91 1.15 -5 7 5 6.01 1.31 -5 7 5 5.81 1.34 5 -7 -5 5.00 1.35 -6 8 5 7.48 1.21 -6 8 5 6.96 1.09 -7 9 5 21.58 1.74 -7 9 5 21.09 1.26 9 -5 4 0.37 0.98 8 -4 4 2.61 1.21 8 -4 4 3.59 1.57 8 -4 4 1.07 2.44 7 -3 4 43.70 2.70 7 -3 4 45.42 3.29 7 -3 4 43.08 4.52 7 -3 4 45.80 3.03 6 -2 4 8.43 2.27 5 -1 4 22.54 2.92 4 0 4 13.60 2.14 3 1 4 0.84 1.14 2 2 4 51.89 2.46 2 2 4 55.36 3.33 1 3 4 68.63 3.17 1 3 4 69.56 3.68 0 4 4 35.66 2.61 0 4 4 32.71 2.38 -1 5 4 22.00 2.40 -1 5 4 19.01 2.32 -2 6 4 61.84 4.18 -2 6 4 62.60 2.85 -2 6 4 59.41 2.80 -3 7 4 5.84 1.10 -3 7 4 6.46 1.24 -3 7 4 7.92 1.69 -3 7 4 8.46 1.81 -4 8 4 12.77 1.43 -4 8 4 14.68 1.12 -4 8 4 19.00 2.20 -5 9 4 3.76 0.62 -5 9 4 2.54 1.08 11 -5 3 2.51 0.92 10 -4 3 70.91 3.34 10 -4 3 72.86 4.01 10 -4 3 67.18 5.85 9 -3 3 58.02 3.76 9 -3 3 60.85 5.21 9 -3 3 63.32 3.04 8 -2 3 96.35 6.14 7 -1 3 184.57 8.92 6 0 3 0.33 1.22 5 1 3 293.92 11.84 4 2 3 17.96 1.50 4 2 3 17.74 1.91 3 3 3 4.12 1.05 3 3 3 5.72 1.33 2 4 3 26.26 2.64 2 4 3 23.12 2.19 1 5 3 0.67 1.07 1 5 3 1.25 1.19 0 6 3 115.24 3.94 0 6 3 116.29 5.94 -1 7 3 34.09 2.28 -1 7 3 36.23 2.68 -1 7 3 44.13 3.07 -1 7 3 37.87 2.17 -1 7 3 33.22 3.43 -2 8 3 51.69 3.20 -2 8 3 51.93 2.34 -2 8 3 47.06 3.10 -3 9 3 27.31 2.00 13 -5 2 8.72 0.95 12 -4 2 26.82 2.12 11 -3 2 23.47 2.41 11 -3 2 26.58 3.87 11 -3 2 20.18 1.79 10 -2 2 8.85 2.39 10 -2 2 8.20 1.62 10 -2 2 6.84 1.22 9 -1 2 62.11 4.58 8 0 2 273.61 11.65 7 1 2 16.59 2.23 7 1 2 15.30 1.88 6 2 2 117.39 5.19 5 3 2 23.15 2.18 5 3 2 19.97 1.90 4 4 2 2.49 1.31 4 4 2 -0.04 0.85 3 5 2 37.36 3.14 2 6 2 0.36 1.45 2 6 2 -0.60 0.58 2 6 2 0.38 1.11 1 7 2 16.15 1.66 1 7 2 18.26 1.38 1 7 2 18.33 2.05 1 7 2 16.48 2.77 1 7 2 13.22 1.56 0 8 2 38.88 1.57 0 8 2 34.68 2.58 0 8 2 35.95 2.99 -1 9 2 5.09 1.17 -1 9 2 6.51 1.18 15 -5 1 67.85 2.36 14 -4 1 7.98 1.21 13 -3 1 17.24 2.19 13 -3 1 15.16 1.58 12 -2 1 36.11 2.35 12 -2 1 37.49 3.06 12 -2 1 35.61 4.07 11 -1 1 26.92 3.56 10 0 1 0.17 1.28 9 1 1 103.53 5.53 8 2 1 3.04 1.24 7 3 1 -0.17 1.03 7 3 1 1.48 0.95 6 4 1 61.42 3.42 6 4 1 59.59 3.70 5 5 1 6.39 1.95 4 6 1 4.52 1.85 4 6 1 7.44 1.38 4 6 1 7.72 1.20 4 6 1 6.71 1.53 3 7 1 55.00 4.57 3 7 1 54.28 3.49 3 7 1 54.40 2.86 3 7 1 52.71 2.75 2 8 1 6.67 1.64 2 8 1 5.43 1.16 2 8 1 5.92 1.31 1 9 1 52.94 2.43 1 9 1 50.68 2.93 16 -4 0 126.27 4.15 15 -3 0 6.22 1.24 14 -2 0 72.85 3.30 14 -2 0 71.70 4.05 13 -1 0 27.80 2.05 13 -1 0 18.49 2.99 13 -1 0 25.89 2.44 12 0 0 55.96 4.50 11 1 0 74.92 4.79 9 3 0 35.77 2.60 9 3 0 40.12 2.90 8 4 0 128.34 6.38 8 4 0 178.81 7.00 7 5 0 37.88 3.33 6 6 0 31.83 2.21 6 6 0 29.25 2.54 6 6 0 30.02 1.76 6 6 0 26.82 3.24 5 7 0 90.98 3.45 5 7 0 93.25 3.82 5 7 0 88.17 4.54 5 7 0 87.64 5.78 4 8 0 4.35 1.57 4 8 0 4.02 1.09 4 8 0 3.88 1.11 3 9 0 5.73 0.87 3 9 0 5.24 1.29 18 -4 -1 0.39 0.50 17 -3 -1 8.42 1.16 16 -2 -1 2.89 1.12 16 -2 -1 3.13 1.58 15 -1 -1 8.57 1.78 15 -1 -1 8.73 1.37 14 0 -1 -0.75 1.29 14 0 -1 -0.29 0.88 11 3 -1 65.76 3.97 10 4 -1 19.19 2.48 9 5 -1 427.12 12.62 9 5 -1 418.44 14.37 9 5 -1 460.14 15.96 8 6 -1 24.29 1.06 8 6 -1 27.06 2.08 8 6 -1 24.65 3.15 8 6 -1 20.99 2.08 7 7 -1 40.72 2.53 7 7 -1 32.42 3.67 7 7 -1 37.66 3.01 7 7 -1 40.21 1.83 6 8 -1 96.18 3.26 6 8 -1 103.87 4.62 6 8 -1 98.43 3.81 5 9 -1 9.24 1.35 19 -3 -2 9.88 0.95 18 -2 -2 39.32 2.20 17 -1 -2 3.61 1.09 16 0 -2 52.38 3.18 16 0 -2 52.35 2.67 15 1 -2 83.44 3.41 12 4 -2 -0.39 0.90 12 4 -2 2.04 1.70 11 5 -2 0.17 1.64 11 5 -2 0.93 0.98 10 6 -2 106.17 4.09 10 6 -2 101.92 6.11 10 6 -2 107.99 4.91 9 7 -2 14.18 1.55 9 7 -2 13.29 1.93 8 8 -2 5.86 1.09 8 8 -2 10.41 1.63 7 9 -2 21.79 1.83 7 9 -2 23.63 1.31 20 -2 -3 6.70 0.86 19 -1 -3 147.86 4.96 18 0 -3 0.72 0.91 17 1 -3 184.98 6.02 14 4 -3 165.90 5.53 13 5 -3 7.88 2.15 13 5 -3 4.31 1.10 12 6 -3 5.16 1.11 11 7 -3 0.04 1.17 11 7 -3 0.76 0.99 10 8 -3 3.30 1.16 10 8 -3 2.76 0.87 9 9 -3 6.30 0.91 9 9 -3 5.93 0.66 21 -1 -4 11.03 1.02 20 0 -4 32.66 1.86 19 1 -4 28.05 1.85 16 4 -4 0.65 0.89 15 5 -4 1.77 0.95 14 6 -4 26.99 1.95 13 7 -4 9.23 1.26 12 8 -4 47.84 2.35 12 8 -4 47.55 2.14 22 0 -5 -0.06 0.50 21 1 -5 7.14 0.88 17 5 -5 13.72 1.31 16 6 -5 32.16 1.86 15 7 -5 5.84 0.92 14 8 -5 1.61 0.58 19 5 -6 23.87 1.44 18 6 -6 4.45 0.75 17 7 -6 48.95 1.88 20 2 -18 5.76 0.68 20 2 -18 6.36 0.70 21 1 -18 26.86 1.37 22 0 -18 23.58 1.22 16 4 -17 2.75 0.69 17 3 -17 0.86 0.77 18 2 -17 60.85 1.92 18 2 -17 69.33 2.63 19 1 -17 15.56 1.32 20 0 -17 -0.60 0.72 21 -1 -17 55.39 2.30 22 -2 -17 9.22 0.78 14 4 -16 105.45 3.34 14 4 -16 107.62 3.95 15 3 -16 8.10 0.99 16 2 -16 0.86 0.86 17 1 -16 5.62 1.15 18 0 -16 1.68 1.03 19 -1 -16 33.35 2.12 20 -2 -16 4.14 0.90 21 -3 -16 7.03 0.81 11 5 -15 17.22 1.24 12 4 -15 0.80 0.91 14 2 -15 1.04 1.07 -15 -1 15 0.62 2.84 15 1 -15 0.81 1.08 -16 0 15 -1.98 2.57 16 0 -15 0.46 1.06 17 -1 -15 25.85 2.07 18 -2 -15 38.05 2.29 -19 3 15 4.43 1.43 19 -3 -15 6.05 0.98 -20 4 15 2.28 1.08 9 5 -14 0.35 0.81 9 5 -14 0.81 0.79 10 4 -14 1.38 1.05 -11 -3 14 29.09 4.28 -12 -2 14 4.98 3.05 -13 -1 14 19.21 4.20 13 1 -14 12.72 1.54 -14 0 14 3.91 3.00 14 0 -14 0.37 1.00 -15 1 14 30.96 4.67 15 -1 -14 33.17 2.15 15 -1 -14 36.83 2.37 -16 2 14 59.59 3.86 -16 2 14 62.46 6.25 16 -2 -14 57.51 2.84 -17 3 14 47.20 3.54 17 -3 -14 47.41 2.50 -18 4 14 37.32 3.06 18 -4 -14 37.02 1.98 -19 5 14 17.55 1.77 6 6 -13 1.46 0.73 6 6 -13 1.65 0.79 -7 -5 13 4.69 1.14 7 5 -13 4.36 1.18 7 5 -13 5.21 1.24 7 5 -13 3.10 1.21 -9 -3 13 54.14 2.82 -9 -3 13 56.03 5.95 -10 -2 13 67.14 6.38 11 1 -13 266.02 8.30 -12 0 13 0.73 2.52 12 0 -13 0.24 1.07 -13 1 13 140.89 8.94 13 -1 -13 130.97 4.63 13 -1 -13 125.51 4.75 -14 2 13 61.96 6.09 -14 2 13 60.17 4.05 14 -2 -13 61.34 2.97 -15 3 13 22.24 2.71 -15 3 13 15.79 3.69 15 -3 -13 24.18 1.90 -16 4 13 36.44 3.33 16 -4 -13 35.58 2.12 -17 5 13 38.83 3.05 -17 5 13 40.30 3.28 -18 6 13 21.46 1.95 4 6 -12 41.63 2.47 4 6 -12 45.21 2.24 -5 -5 12 18.39 1.65 5 5 -12 15.61 1.88 -6 -4 12 2.33 1.25 -7 -3 12 109.64 7.61 -7 -3 12 102.11 3.75 -8 -2 12 31.59 2.36 -8 -2 12 46.91 5.47 -9 -1 12 12.12 3.49 -10 0 12 206.03 10.98 -11 1 12 36.81 4.78 -12 2 12 13.74 3.49 -12 2 12 16.84 2.45 12 -2 -12 17.69 1.73 -13 3 12 126.97 6.19 -13 3 12 133.39 8.28 13 -3 -12 132.34 4.79 -14 4 12 3.94 1.83 14 -4 -12 4.02 1.08 -15 5 12 6.24 1.93 -15 5 12 8.74 2.03 15 -5 -12 6.06 1.11 -16 6 12 6.57 1.48 -16 6 12 4.72 1.39 -17 7 12 2.59 0.81 2 6 -11 4.00 1.07 2 6 -11 4.60 1.09 -3 -5 11 198.71 6.67 -4 -4 11 2.59 1.20 -5 -3 11 16.69 1.95 -5 -3 11 20.69 2.14 -5 -3 11 17.80 1.33 -5 -3 11 17.61 3.68 -6 -2 11 129.77 4.35 -6 -2 11 136.47 8.45 -7 -1 11 -0.14 2.35 -8 0 11 1.22 2.38 -9 1 11 198.55 10.23 -10 2 11 12.42 3.07 -11 3 11 0.27 1.49 -11 3 11 1.20 2.05 11 -3 -11 0.32 0.91 -12 4 11 87.13 5.01 -12 4 11 91.71 4.99 12 -4 -11 87.52 3.56 -13 5 11 12.44 2.22 -13 5 11 10.54 2.03 13 -5 -11 13.46 1.53 -14 6 11 7.11 1.79 -14 6 11 4.45 1.54 -15 7 11 11.07 1.27 -15 7 11 9.33 1.25 -15 7 11 11.58 1.48 0 6 -10 52.44 2.92 0 6 -10 52.14 2.81 -1 -5 10 16.91 1.76 -2 -4 10 193.30 10.56 -2 -4 10 193.13 6.37 -3 -3 10 1.94 2.62 -3 -3 10 0.00 1.10 -3 -3 10 1.32 1.41 -4 -2 10 80.19 2.72 -4 -2 10 78.44 3.58 -4 -2 10 80.57 6.29 -5 -1 10 5.21 0.89 -5 -1 10 7.61 2.60 -6 0 10 14.87 2.89 -7 1 10 10.67 2.49 -8 2 10 0.13 0.88 -8 2 10 -1.26 1.56 -10 4 10 214.36 7.98 -10 4 10 224.04 8.76 10 -4 -10 208.80 6.92 -11 5 10 7.19 2.04 -11 5 10 8.30 1.95 11 -5 -10 7.25 1.29 -12 6 10 2.04 1.26 -12 6 10 1.99 1.66 -12 6 10 4.55 1.69 -13 7 10 54.59 3.31 -13 7 10 55.22 2.92 2 -6 9 10.57 1.08 -2 6 -9 6.91 1.27 1 -5 9 31.10 2.38 0 -4 9 28.74 2.17 0 -4 9 27.66 4.19 0 -4 9 25.96 2.28 -1 -3 9 11.93 3.08 -1 -3 9 9.56 1.43 -1 -3 9 10.05 1.74 -2 -2 9 59.89 5.50 -2 -2 9 60.68 2.92 -3 -1 9 0.33 1.96 -3 -1 9 3.47 0.52 -4 0 9 0.90 1.55 -5 1 9 1.27 1.51 -6 2 9 52.43 2.84 -6 2 9 54.73 4.39 6 -2 -9 53.56 2.52 -7 3 9 118.64 5.16 7 -3 -9 122.33 4.20 -8 4 9 48.17 3.04 8 -4 -9 51.45 2.59 -9 5 9 385.64 12.71 -9 5 9 390.30 14.15 -9 5 9 397.48 11.87 9 -5 -9 410.59 10.87 -10 6 9 48.90 3.38 -10 6 9 52.81 3.80 -10 6 9 50.45 3.12 10 -6 -9 53.54 2.66 10 -6 -9 50.70 2.66 -11 7 9 4.91 1.55 -11 7 9 6.94 1.29 -11 7 9 7.44 1.40 -12 8 9 151.00 4.73 4 -6 8 9.81 1.05 -4 6 -8 8.34 1.26 3 -5 8 11.35 1.50 2 -4 8 32.44 2.55 2 -4 8 26.82 4.11 1 -3 8 4.03 1.02 1 -3 8 5.21 1.60 1 -3 8 7.08 2.74 0 -2 8 9.28 2.79 0 -2 8 6.60 1.11 -1 -1 8 8.79 2.39 -2 0 8 3.05 1.71 -3 1 8 126.44 6.62 -5 3 8 118.42 4.93 -5 3 8 112.26 5.17 -6 4 8 67.60 3.13 -7 5 8 20.35 2.52 -7 5 8 23.24 2.15 -7 5 8 22.23 2.30 7 -5 -8 23.77 2.04 -8 6 8 115.82 4.70 -8 6 8 124.56 5.80 -8 6 8 113.54 4.90 8 -6 -8 113.51 4.35 -9 7 8 51.24 3.56 -9 7 8 52.78 3.02 -9 7 8 51.17 2.83 -10 8 8 1.49 0.77 -10 8 8 1.74 0.86 -6 6 -7 56.42 2.61 5 -5 7 2.26 1.02 4 -4 7 8.74 1.49 4 -4 7 15.28 3.41 3 -3 7 12.39 1.63 3 -3 7 13.70 3.13 3 -3 7 15.17 1.89 2 -2 7 24.00 1.58 2 -2 7 28.95 4.04 1 -1 7 383.89 16.09 0 0 7 0.38 1.44 -1 1 7 218.66 9.70 -2 2 7 685.03 24.87 -2 2 7 658.48 20.26 -3 3 7 62.55 3.48 -3 3 7 60.65 3.17 -4 4 7 63.71 3.54 -4 4 7 60.35 3.66 -5 5 7 17.67 1.72 -6 6 7 -0.06 1.11 -6 6 7 -0.99 1.10 -6 6 7 0.75 1.53 6 -6 -7 0.26 1.06 -7 7 7 0.55 1.05 -7 7 7 -0.10 1.04 -8 8 7 2.66 0.74 -8 8 7 3.35 0.97 7 -5 6 21.22 1.68 6 -4 6 5.60 2.60 6 -4 6 3.37 1.21 5 -3 6 38.77 2.91 5 -3 6 30.02 2.84 5 -3 6 37.81 2.60 5 -3 6 37.93 4.35 4 -2 6 46.15 4.55 3 -1 6 14.28 2.70 2 0 6 193.11 9.08 1 1 6 0.95 1.30 0 2 6 0.94 1.17 -1 3 6 248.03 9.27 -1 3 6 246.22 8.42 -2 4 6 8.84 1.57 -2 4 6 8.85 1.72 -3 5 6 3.99 1.47 -3 5 6 8.17 1.24 -4 6 6 0.67 1.05 -4 6 6 1.58 1.02 -4 6 6 1.18 1.53 -5 7 6 8.06 1.33 -5 7 6 8.19 1.17 -5 7 6 7.49 1.71 -6 8 6 30.65 1.93 -6 8 6 33.00 2.53 -7 9 6 23.78 1.87 9 -5 5 12.22 1.26 8 -4 5 21.19 2.11 8 -4 5 16.26 1.67 7 -3 5 11.73 1.84 7 -3 5 9.80 1.81 7 -3 5 13.39 3.08 7 -3 5 10.48 1.61 6 -2 5 49.94 3.47 6 -2 5 53.17 4.81 5 -1 5 1.24 1.90 4 0 5 0.74 1.37 3 1 5 14.06 2.30 2 2 5 13.28 2.08 1 3 5 156.76 5.89 1 3 5 164.05 6.70 0 4 5 5.62 1.47 0 4 5 8.58 1.56 -1 5 5 8.72 1.78 -1 5 5 8.31 1.10 -2 6 5 40.56 3.12 -2 6 5 38.17 2.34 -2 6 5 37.12 1.88 -2 6 5 37.20 2.17 -2 6 5 36.71 2.73 -2 6 5 41.82 3.55 -3 7 5 0.61 0.95 -3 7 5 1.94 1.42 -3 7 5 -1.24 1.33 -4 8 5 0.48 0.79 -4 8 5 0.83 1.25 -5 9 5 78.97 3.23 11 -5 4 4.79 0.89 10 -4 4 0.85 1.06 10 -4 4 1.27 1.34 9 -3 4 106.96 5.03 9 -3 4 98.51 4.16 9 -3 4 109.37 7.13 8 -2 4 2.26 1.42 8 -2 4 2.99 1.46 8 -2 4 6.20 2.48 8 -2 4 2.12 1.11 7 -1 4 30.06 3.64 6 0 4 58.16 4.43 5 1 4 18.48 2.61 4 2 4 0.65 0.98 3 3 4 0.43 1.04 3 3 4 0.11 0.60 2 4 4 136.59 6.03 2 4 4 122.66 5.31 1 5 4 17.42 2.46 1 5 4 14.93 1.08 0 6 4 24.93 1.91 0 6 4 29.66 2.60 0 6 4 23.26 2.03 0 6 4 18.14 2.46 0 6 4 23.96 1.53 -1 7 4 210.65 9.23 -1 7 4 204.89 7.08 -1 7 4 215.85 8.03 -1 7 4 216.43 6.28 -2 8 4 1.38 1.30 -2 8 4 3.35 1.28 -2 8 4 3.44 0.65 -3 9 4 0.42 0.91 13 -5 3 3.86 0.71 12 -4 3 2.26 1.03 11 -3 3 30.91 2.34 11 -3 3 29.10 2.64 11 -3 3 26.35 3.76 10 -2 3 90.19 4.72 10 -2 3 96.22 6.54 10 -2 3 93.19 3.87 9 -1 3 83.11 5.72 9 -1 3 81.99 4.34 8 0 3 -0.23 1.53 7 1 3 176.42 7.18 7 1 3 177.57 8.33 6 2 3 18.66 2.17 5 3 3 2.42 1.26 4 4 3 -0.23 1.01 4 4 3 0.40 1.34 3 5 3 53.83 3.80 2 6 3 106.60 5.87 2 6 3 100.74 4.05 2 6 3 109.57 5.03 2 6 3 116.55 4.19 1 7 3 1.83 1.14 1 7 3 0.12 1.93 1 7 3 0.62 1.34 1 7 3 1.54 1.02 0 8 3 54.93 2.85 0 8 3 48.88 3.20 -1 9 3 36.99 2.01 -1 9 3 34.37 2.31 14 -4 2 35.07 1.85 13 -3 2 8.16 1.81 13 -3 2 4.47 1.21 12 -2 2 1.55 1.11 12 -2 2 0.76 1.48 12 -2 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17.87 1.49 14 6 -3 19.06 1.58 13 7 -3 7.86 1.10 12 8 -3 14.60 1.13 12 8 -3 12.12 1.16 17 5 -4 2.87 0.82 16 6 -4 49.39 2.22 15 7 -4 23.49 1.49 14 8 -4 3.20 0.57 18 6 -5 37.01 1.61 17 7 -5 -0.42 0.40 18 2 -18 22.32 1.21 19 1 -18 15.97 1.27 20 0 -18 1.16 0.58 21 -1 -18 26.20 1.38 15 3 -17 12.99 0.99 16 2 -17 1.87 0.73 16 2 -17 1.72 0.73 17 1 -17 56.27 2.48 18 0 -17 -0.87 0.73 19 -1 -17 13.08 1.23 20 -2 -17 73.60 2.68 21 -3 -17 24.76 1.19 12 4 -16 29.56 1.63 12 4 -16 32.01 1.44 13 3 -16 5.37 1.04 15 1 -16 3.07 1.05 16 0 -16 1.21 1.02 17 -1 -16 9.91 1.35 18 -2 -16 3.37 0.98 19 -3 -16 45.97 2.11 -20 4 16 2.08 0.87 20 -4 -16 0.82 0.54 -9 -5 15 1.13 0.68 9 5 -15 0.41 0.55 -10 -4 15 24.82 1.88 10 4 -15 23.55 1.84 -13 -1 15 17.99 3.99 13 1 -15 14.66 1.58 -14 0 15 0.08 2.50 14 0 -15 0.53 1.02 -15 1 15 0.15 2.64 15 -1 -15 1.11 1.10 16 -2 -15 12.36 1.48 -17 3 15 13.14 1.93 17 -3 -15 9.32 1.23 -18 4 15 29.16 2.57 18 -4 -15 26.46 1.58 -19 5 15 15.63 1.45 -7 -5 14 10.77 1.14 7 5 -14 7.63 1.01 7 5 -14 7.72 1.11 7 5 -14 7.95 1.07 -8 -4 14 0.77 1.01 -9 -3 14 65.13 3.39 -10 -2 14 1.26 2.52 -10 -2 14 0.87 0.93 -11 -1 14 1.41 2.44 -12 0 14 32.33 4.87 12 0 -14 27.44 2.14 -13 1 14 13.98 3.57 13 -1 -14 12.25 1.48 -14 2 14 1.11 2.59 -14 2 14 0.58 1.42 14 -2 -14 1.66 1.07 -15 3 14 1.57 1.49 15 -3 -14 2.92 1.02 -16 4 14 17.74 2.19 16 -4 -14 23.56 1.76 -17 5 14 45.87 2.94 17 -5 -14 44.28 2.01 -18 6 14 22.43 1.61 -5 -5 13 3.42 1.00 5 5 -13 3.19 1.05 5 5 -13 3.13 1.11 -6 -4 13 39.75 2.46 -7 -3 13 22.72 2.01 -7 -3 13 28.80 4.45 -8 -2 13 97.13 4.39 -8 -2 13 99.60 3.33 -8 -2 13 106.08 7.45 -9 -1 13 59.60 6.07 -10 0 13 1.90 2.59 10 0 -13 -0.72 1.05 -11 1 13 285.53 13.80 11 -1 -13 282.61 8.79 -12 2 13 10.50 2.05 -12 2 13 5.66 2.90 12 -2 -13 8.90 1.41 -13 3 13 0.65 1.56 13 -3 -13 1.21 1.02 -14 4 13 37.40 3.38 14 -4 -13 37.24 2.23 -15 5 13 0.90 1.60 15 -5 -13 2.03 0.87 -16 6 13 25.78 2.34 -16 6 13 27.15 1.93 2 6 -12 22.15 1.43 2 6 -12 22.60 1.57 -3 -5 12 13.83 1.39 3 5 -12 16.77 1.82 3 5 -12 14.14 1.64 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3.42 -6 6 8 77.14 4.13 -7 7 8 9.79 1.92 -7 7 8 9.42 1.36 -8 8 8 13.90 1.66 -8 8 8 14.47 1.20 7 -5 7 2.77 0.80 -7 5 -7 2.07 1.07 6 -4 7 3.67 1.20 5 -3 7 8.05 1.44 5 -3 7 8.97 1.68 5 -3 7 9.77 1.79 5 -3 7 11.42 3.00 4 -2 7 74.95 3.56 4 -2 7 75.48 4.01 4 -2 7 73.87 4.04 4 -2 7 80.09 6.22 3 -1 7 39.00 4.45 2 0 7 0.95 0.46 2 0 7 -0.08 1.55 1 1 7 362.41 15.03 0 2 7 9.17 2.10 -1 3 7 3.23 1.35 -2 4 7 62.26 2.58 -2 4 7 64.47 4.04 -3 5 7 62.65 3.62 -3 5 7 58.65 2.69 -3 5 7 58.90 4.02 -4 6 7 1.41 1.42 -4 6 7 1.57 1.01 -5 7 7 -0.62 1.35 -5 7 7 -0.02 0.89 -6 8 7 39.05 1.81 -6 8 7 40.50 2.67 -7 9 7 58.80 2.45 9 -5 6 7.39 0.87 8 -4 6 67.76 3.38 8 -4 6 71.47 3.14 7 -3 6 62.42 5.42 7 -3 6 62.46 3.25 7 -3 6 63.44 3.77 7 -3 6 65.62 3.52 6 -2 6 101.63 4.71 6 -2 6 99.64 4.07 6 -2 6 108.39 7.17 6 -2 6 95.03 4.85 5 -1 6 40.16 3.06 5 -1 6 43.35 4.75 4 0 6 10.14 2.54 3 1 6 25.47 3.28 2 2 6 1.56 1.49 1 3 6 4.77 1.52 0 4 6 2.70 1.33 0 4 6 2.60 0.62 0 4 6 3.56 1.55 -1 5 6 0.24 0.66 -1 5 6 -0.45 1.31 -2 6 6 1.48 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4 39.55 3.51 3 5 4 47.97 3.50 2 6 4 88.35 5.25 2 6 4 85.55 4.37 2 6 4 82.56 3.54 2 6 4 82.04 3.35 1 7 4 199.37 9.03 1 7 4 204.50 6.51 1 7 4 193.26 7.66 1 7 4 198.26 6.44 0 8 4 0.79 0.98 0 8 4 0.87 1.28 -1 9 4 38.23 1.82 -1 9 4 39.66 2.24 14 -4 3 1.07 0.54 13 -3 3 5.32 1.08 13 -3 3 7.83 1.53 12 -2 3 20.39 2.32 12 -2 3 18.93 1.74 11 -1 3 91.94 4.61 11 -1 3 88.96 6.12 11 -1 3 86.93 3.69 10 0 3 0.45 1.38 10 0 3 -1.23 1.58 10 0 3 -1.85 0.85 9 1 3 84.39 5.44 9 1 3 79.51 4.23 8 2 3 100.90 5.27 7 3 3 15.29 2.44 6 4 3 29.37 3.20 5 5 3 68.76 3.04 5 5 3 63.84 3.73 5 5 3 60.75 4.51 4 6 3 1.90 0.78 4 6 3 2.25 2.00 4 6 3 3.04 1.16 4 6 3 3.02 1.44 3 7 3 1.96 1.37 3 7 3 3.14 1.11 3 7 3 4.33 2.27 3 7 3 2.70 0.91 2 8 3 60.20 3.50 2 8 3 59.34 2.51 1 9 3 2.68 0.97 1 9 3 3.67 0.59 15 -3 2 0.59 0.68 14 -2 2 -1.25 1.31 14 -2 2 -0.03 0.94 13 -1 2 0.47 1.00 13 -1 2 0.46 1.49 12 0 2 25.98 2.42 12 0 2 24.88 2.03 12 0 2 20.36 3.08 11 1 2 88.34 5.71 11 1 2 90.59 4.50 10 2 2 7.88 1.59 9 3 2 104.30 5.50 8 4 2 2.87 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1.74 5 -1 7 5.69 1.61 4 0 7 -1.68 1.28 4 0 7 0.08 1.77 4 0 7 0.29 1.26 3 1 7 37.94 4.06 1 3 7 1.62 1.63 0 4 7 21.29 2.80 0 4 7 25.77 2.03 -1 5 7 33.12 1.27 -1 5 7 33.90 2.39 -1 5 7 32.08 3.01 -1 5 7 33.04 2.88 -1 5 7 37.80 3.65 -2 6 7 1.06 1.77 -2 6 7 1.67 1.21 -2 6 7 0.39 1.34 -2 6 7 1.33 0.51 -3 7 7 40.74 2.71 -3 7 7 38.57 2.84 -4 8 7 0.50 0.97 -5 9 7 50.51 2.01 10 -4 6 127.09 4.10 9 -3 6 4.36 1.13 9 -3 6 3.71 1.27 8 -2 6 10.03 1.44 8 -2 6 9.56 2.78 8 -2 6 10.58 1.63 8 -2 6 9.00 1.73 7 -1 6 3.52 2.37 7 -1 6 3.80 1.10 7 -1 6 6.65 1.57 7 -1 6 5.58 1.68 6 0 6 101.04 3.96 6 0 6 95.86 4.95 6 0 6 94.78 6.47 6 0 6 106.47 4.78 5 1 6 46.10 4.24 5 1 6 35.71 2.91 4 2 6 40.93 3.44 3 3 6 66.22 4.26 2 4 6 317.13 12.32 1 5 6 6.28 1.84 1 5 6 9.21 1.39 1 5 6 8.57 1.74 1 5 6 9.78 1.33 0 6 6 12.32 1.94 0 6 6 8.02 2.27 0 6 6 11.43 1.43 -1 7 6 102.10 4.02 -1 7 6 110.13 4.81 -1 7 6 96.84 6.01 -2 8 6 13.21 1.49 -2 8 6 15.78 1.45 -3 9 6 0.74 0.60 3 -9 -6 -0.05 0.56 12 -4 5 1.28 0.52 11 -3 5 4.41 0.99 11 -3 5 5.52 1.33 10 -2 5 1.63 1.44 10 -2 5 3.37 1.10 9 -1 5 14.60 1.55 9 -1 5 16.28 1.97 9 -1 5 7.58 2.35 9 -1 5 14.16 2.13 8 0 5 -0.91 1.72 8 0 5 1.23 1.05 8 0 5 -0.25 1.25 8 0 5 1.07 1.28 7 1 5 25.29 2.30 7 1 5 35.45 3.90 7 1 5 26.55 2.63 7 1 5 31.37 3.17 6 2 5 54.64 3.92 6 2 5 50.91 3.43 5 3 5 25.17 3.05 4 4 5 6.95 1.84 4 4 5 6.49 1.47 3 5 5 246.52 9.22 3 5 5 260.86 7.91 3 5 5 250.04 10.50 2 6 5 22.55 2.24 2 6 5 27.74 1.80 2 6 5 28.52 3.33 2 6 5 27.68 2.07 1 7 5 8.58 1.21 1 7 5 9.24 1.71 1 7 5 2.84 2.14 0 8 5 38.71 1.97 0 8 5 38.54 2.58 -1 9 5 -0.51 0.74 13 -3 4 5.29 0.85 12 -2 4 80.34 3.32 12 -2 4 85.11 4.15 11 -1 4 0.55 1.90 11 -1 4 0.91 1.37 11 -1 4 1.39 1.01 10 0 4 56.32 3.29 10 0 4 50.43 3.44 10 0 4 45.76 4.59 10 0 4 51.70 2.69 9 1 4 50.45 3.27 9 1 4 50.95 3.23 9 1 4 52.15 4.54 8 2 4 2.32 1.50 8 2 4 2.98 1.30 8 2 4 3.27 1.80 7 3 4 40.59 3.11 7 3 4 48.12 3.17 7 3 4 48.42 3.79 6 4 4 58.91 4.42 6 4 4 59.27 3.52 6 4 4 57.36 2.72 5 5 4 23.12 2.35 5 5 4 21.38 2.82 5 5 4 24.32 1.90 4 6 4 69.94 3.08 4 6 4 68.34 3.89 4 6 4 69.53 4.91 3 7 4 43.45 1.78 3 7 4 42.06 2.37 3 7 4 45.14 3.18 3 7 4 43.67 4.27 2 8 4 4.14 1.26 1 9 4 71.83 3.03 15 -3 3 1.35 0.48 14 -2 3 6.90 0.97 14 -2 3 5.91 1.33 13 -1 3 176.94 5.71 13 -1 3 167.18 6.80 12 0 3 0.35 0.92 12 0 3 0.70 1.37 12 0 3 -1.76 1.81 11 1 3 85.27 6.11 11 1 3 80.95 4.25 10 2 3 88.71 4.26 10 2 3 92.68 4.42 9 3 3 57.75 3.56 9 3 3 59.65 4.24 8 4 3 108.70 5.90 8 4 3 102.14 4.87 7 5 3 0.66 0.85 7 5 3 1.64 1.92 7 5 3 0.49 1.15 6 6 3 1.24 1.96 6 6 3 6.71 1.67 6 6 3 4.09 1.11 5 7 3 5.44 1.46 5 7 3 6.09 1.16 5 7 3 9.01 2.47 4 8 3 0.92 1.11 3 9 3 0.66 0.79 16 -2 2 4.10 0.68 15 -1 2 12.85 1.59 15 -1 2 12.55 1.21 14 0 2 12.88 1.87 14 0 2 14.38 1.41 13 1 2 1.81 1.31 12 2 2 2.12 1.35 11 3 2 21.46 2.16 10 4 2 0.11 1.21 10 4 2 -0.20 1.65 9 5 2 1.18 1.23 9 5 2 4.50 1.95 9 5 2 2.37 0.95 8 6 2 2.79 2.11 8 6 2 1.66 1.28 8 6 2 3.00 0.95 7 7 2 16.45 1.92 7 7 2 22.16 3.08 7 7 2 21.41 1.70 6 8 2 28.11 2.18 6 8 2 28.49 1.71 5 9 2 36.37 1.97 17 -1 1 0.23 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76.34 4.15 -1 5 9 70.05 4.93 -1 5 9 73.04 3.90 -2 6 9 3.81 1.34 -2 6 9 5.06 2.13 -2 6 9 7.12 1.60 4 -8 -9 63.74 2.48 8 -2 8 0.66 0.71 8 -2 8 -0.26 0.94 8 -2 8 -0.78 0.81 7 -1 8 0.20 0.82 7 -1 8 -0.56 1.13 7 -1 8 1.10 1.12 6 0 8 2.17 1.40 6 0 8 1.81 0.98 6 0 8 1.20 1.71 6 0 8 0.62 1.41 5 1 8 30.67 2.79 5 1 8 25.57 3.02 5 1 8 30.03 2.69 4 2 8 50.25 3.26 4 2 8 45.49 4.06 4 2 8 41.73 3.33 3 3 8 17.40 2.13 3 3 8 16.77 2.03 3 3 8 20.00 2.88 2 4 8 31.34 2.79 2 4 8 27.58 3.20 2 4 8 30.23 2.73 1 5 8 2.05 1.41 1 5 8 1.38 1.32 1 5 8 2.21 1.89 0 6 8 12.71 1.75 0 6 8 17.29 2.70 -1 7 8 7.06 1.27 10 -2 7 18.50 1.23 10 -2 7 16.53 1.55 9 -1 7 3.43 1.25 9 -1 7 3.87 0.91 9 -1 7 3.38 1.10 8 0 7 1.05 1.29 8 0 7 -1.37 0.82 8 0 7 -0.31 1.16 7 1 7 6.70 1.78 7 1 7 4.79 1.45 7 1 7 9.30 2.11 6 2 7 115.65 5.23 6 2 7 120.14 5.45 6 2 7 118.31 6.30 5 3 7 10.49 1.82 5 3 7 8.61 1.83 5 3 7 14.83 2.70 4 4 7 13.21 2.65 4 4 7 16.30 2.07 4 4 7 9.81 1.73 3 5 7 66.67 3.73 3 5 7 64.15 4.81 2 6 7 1.76 1.29 2 6 7 2.20 1.97 1 7 7 0.90 1.04 0 8 7 25.70 1.77 12 -2 6 1.41 0.67 12 -2 6 0.85 0.45 11 -1 6 0.66 1.03 11 -1 6 0.68 0.65 10 0 6 22.51 1.94 10 0 6 19.71 2.03 9 1 6 -0.06 1.31 9 1 6 0.53 1.16 8 2 6 12.14 2.33 8 2 6 11.26 1.73 8 2 6 7.61 1.52 7 3 6 59.46 4.41 7 3 6 61.58 3.61 7 3 6 60.19 3.57 6 4 6 2.70 1.92 6 4 6 5.61 1.48 6 4 6 5.77 1.59 5 5 6 50.57 4.11 5 5 6 45.92 3.19 4 6 6 28.90 2.61 4 6 6 28.71 3.33 3 7 6 1.52 1.11 2 8 6 4.09 0.94 13 -1 5 44.27 1.69 13 -1 5 39.48 2.16 12 0 5 -0.22 1.01 11 1 5 78.68 3.82 11 1 5 96.41 4.15 10 2 5 2.72 1.28 10 2 5 1.80 1.25 9 3 5 9.20 1.63 9 3 5 13.11 2.27 9 3 5 8.86 1.58 8 4 5 16.60 1.87 8 4 5 18.84 2.71 7 5 5 0.13 1.57 7 5 5 2.54 1.32 6 6 5 80.75 3.93 6 6 5 79.27 5.01 5 7 5 3.54 1.09 4 8 5 18.09 1.56 14 0 4 51.04 2.50 13 1 4 -0.22 0.91 12 2 4 77.37 3.58 11 3 4 6.69 1.37 10 4 4 0.65 1.09 10 4 4 4.36 1.76 9 5 4 0.22 1.56 9 5 4 -0.07 1.07 8 6 4 4.03 1.23 7 7 4 21.13 1.85 6 8 4 0.83 0.68 15 1 3 18.29 1.42 12 4 3 2.68 0.98 11 5 3 1.52 0.94 10 6 3 1.42 0.91 9 7 3 32.72 1.97 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-12 16.84 1.54 -6 6 12 0.37 1.03 6 -6 -12 0.09 0.77 -7 7 12 50.32 2.41 7 -7 -12 55.86 2.15 4 -2 11 29.39 1.51 3 -1 11 0.48 0.75 3 -1 11 0.59 0.98 3 -1 11 1.06 0.96 2 0 11 0.76 1.14 2 0 11 1.53 1.28 1 1 11 2.84 1.95 1 1 11 5.13 1.69 1 1 11 8.11 1.66 0 2 11 6.14 1.57 0 2 11 6.21 2.21 0 2 11 7.28 1.80 -1 3 11 44.83 3.37 -1 3 11 47.20 3.20 -1 3 11 47.77 4.17 -2 4 11 21.00 2.32 -2 4 11 19.10 2.00 -2 4 11 19.84 2.79 2 -4 -11 23.80 1.91 -3 5 11 187.79 7.23 -3 5 11 168.32 7.83 -3 5 11 177.74 6.59 3 -5 -11 186.57 5.94 -4 6 11 86.13 3.96 4 -6 -11 82.26 3.23 5 -7 -11 0.03 0.64 6 -2 10 40.20 1.66 6 -2 10 38.17 1.93 5 -1 10 27.25 1.95 5 -1 10 26.53 2.13 5 -1 10 27.23 1.62 4 0 10 2.66 1.68 4 0 10 4.13 1.43 4 0 10 2.40 1.19 3 1 10 41.46 3.76 3 1 10 42.19 3.18 3 1 10 49.06 3.14 2 2 10 1.23 1.58 2 2 10 2.61 1.87 2 2 10 0.50 1.30 1 3 10 59.37 3.75 1 3 10 62.94 3.62 1 3 10 59.32 4.61 0 4 10 86.49 4.16 0 4 10 87.07 4.48 0 4 10 83.50 5.29 -1 5 10 14.70 1.94 -1 5 10 15.87 2.58 -1 5 10 14.30 1.76 -2 6 10 21.29 1.91 -2 6 10 18.06 1.65 3 -7 -10 95.85 3.37 4 -8 -10 7.15 0.72 7 -1 9 78.69 2.84 7 -1 9 83.61 3.36 7 -1 9 81.24 3.51 6 0 9 0.12 1.20 6 0 9 0.52 1.06 5 1 9 30.16 2.54 5 1 9 27.70 2.51 5 1 9 25.01 2.86 4 2 9 230.44 9.42 4 2 9 246.28 8.60 4 2 9 192.97 8.05 3 3 9 12.69 2.48 3 3 9 14.72 2.00 3 3 9 13.36 2.02 2 4 9 21.52 2.77 2 4 9 27.85 2.49 2 4 9 21.80 2.20 1 5 9 29.09 2.51 1 5 9 27.61 2.62 1 5 9 23.76 2.97 0 6 9 6.14 1.26 -1 7 9 0.85 0.81 2 -8 -9 3.55 0.64 9 -1 8 0.08 0.52 9 -1 8 0.04 0.78 9 -1 8 0.74 0.52 8 0 8 106.04 4.32 8 0 8 90.94 3.98 7 1 8 0.68 1.19 7 1 8 0.44 1.11 6 2 8 1.50 1.26 6 2 8 2.20 1.72 6 2 8 0.43 1.32 5 3 8 128.37 5.33 5 3 8 129.11 5.45 5 3 8 110.42 6.23 4 4 8 3.33 1.93 4 4 8 -0.19 1.20 4 4 8 0.74 1.30 3 5 8 9.43 1.61 3 5 8 13.21 2.44 3 5 8 12.26 1.65 2 6 8 0.07 0.98 1 7 8 55.93 2.73 0 8 8 20.70 1.43 11 -1 7 1.15 0.66 10 0 7 0.57 0.89 10 0 7 0.88 0.74 9 1 7 4.25 1.20 9 1 7 3.62 1.13 8 2 7 2.85 1.18 8 2 7 2.11 1.20 7 3 7 42.60 2.93 7 3 7 45.60 3.72 7 3 7 47.28 3.02 6 4 7 3.85 1.79 6 4 7 4.28 1.29 6 4 7 3.36 1.31 5 5 7 1.85 1.17 5 5 7 2.26 1.71 4 6 7 9.17 1.34 3 7 7 0.71 0.81 2 8 7 12.10 1.08 12 0 6 37.29 1.95 11 1 6 -0.33 0.74 11 1 6 0.98 0.89 10 2 6 0.65 0.93 10 2 6 -0.74 0.87 9 3 6 4.48 1.21 9 3 6 4.35 1.22 8 4 6 67.17 3.30 8 4 6 62.32 4.14 7 5 6 20.42 1.87 6 6 6 6.59 1.17 5 7 6 92.68 3.71 4 8 6 0.40 0.56 13 1 5 39.88 1.98 12 2 5 3.94 0.93 11 3 5 4.54 1.04 10 4 5 4.43 1.09 9 5 5 11.58 1.35 8 6 5 34.00 2.04 7 7 5 -1.04 0.63 12 4 4 14.36 1.25 11 5 4 2.84 0.81 10 6 4 0.64 0.63 9 7 4 17.97 1.24 -10 2 17 9.76 1.12 -11 3 17 9.47 1.16 11 -3 -17 9.72 0.79 -7 1 16 2.38 1.02 -8 2 16 1.30 0.94 -9 3 16 11.91 1.38 -10 4 16 14.18 1.34 10 -4 -16 13.94 1.03 -11 5 16 16.73 1.37 11 -5 -16 21.00 1.10 -3 -1 15 10.18 0.83 -4 0 15 0.26 0.74 -5 1 15 109.43 4.45 -6 2 15 6.31 1.30 -7 3 15 1.68 1.17 -8 4 15 7.66 1.33 8 -4 -15 8.64 0.90 -9 5 15 1.08 0.85 9 -5 -15 0.68 0.55 -1 -1 14 31.26 1.70 -1 -1 14 32.90 1.44 -2 0 14 9.99 1.20 -2 0 14 11.03 1.29 -3 1 14 12.81 1.53 -3 1 14 13.05 1.41 -4 2 14 38.42 2.30 -4 2 14 36.34 2.69 -5 3 14 1.05 1.23 -6 4 14 1.51 1.13 6 -4 -14 0.62 0.70 -7 5 14 7.45 1.23 7 -5 -14 8.36 0.91 -8 6 14 18.97 1.36 8 -6 -14 19.84 1.12 1 -1 13 13.82 0.98 1 -1 13 11.70 1.12 0 0 13 0.30 0.89 0 0 13 -0.82 0.78 -1 1 13 4.71 1.13 -1 1 13 4.20 1.29 -2 2 13 1.88 1.33 -2 2 13 2.82 1.16 -3 3 13 -0.67 0.96 -3 3 13 0.99 1.29 -4 4 13 -0.16 1.14 4 -4 -13 0.09 0.71 -5 5 13 4.23 1.21 5 -5 -13 3.94 0.84 -6 6 13 1.51 0.89 6 -6 -13 2.21 0.67 3 -1 12 -0.38 0.66 3 -1 12 -0.30 0.61 2 0 12 14.20 1.50 2 0 12 14.77 1.42 1 1 12 2.32 1.05 1 1 12 2.93 1.23 0 2 12 26.56 2.92 0 2 12 31.27 2.35 0 2 12 29.24 2.52 -1 3 12 3.58 1.86 -1 3 12 -0.07 0.98 -1 3 12 0.28 1.26 -2 4 12 152.57 5.69 -2 4 12 149.41 6.10 -3 5 12 10.83 1.49 3 -5 -12 15.44 1.26 -4 6 12 41.47 2.21 4 -6 -12 42.97 1.93 5 -7 -12 7.04 0.71 5 -1 11 21.36 1.41 5 -1 11 23.24 1.38 4 0 11 0.55 0.83 4 0 11 -0.35 0.89 3 1 11 0.70 1.03 3 1 11 -0.16 1.07 2 2 11 57.98 3.27 2 2 11 50.53 2.94 2 2 11 43.03 3.76 1 3 11 27.64 3.03 1 3 11 33.46 2.47 1 3 11 32.28 2.63 0 4 11 1.55 1.19 0 4 11 2.37 1.78 0 4 11 0.09 0.99 -1 5 11 103.93 4.21 -1 5 11 106.07 4.44 1 -5 -11 103.50 3.62 -2 6 11 4.80 1.01 -2 6 11 4.60 0.94 2 -6 -11 5.07 0.83 3 -7 -11 4.30 0.65 6 0 10 134.42 4.86 6 0 10 123.83 4.64 5 1 10 29.38 2.11 5 1 10 28.08 2.28 4 2 10 48.62 2.93 4 2 10 52.02 2.94 3 3 10 77.31 3.85 3 3 10 74.92 3.70 3 3 10 73.56 4.53 2 4 10 7.46 1.43 2 4 10 9.28 1.47 1 5 10 5.40 1.18 1 5 10 7.93 1.31 0 6 10 47.38 2.40 0 -6 -10 46.32 2.07 -1 7 10 3.60 0.83 1 -7 -10 3.76 0.69 8 0 9 -0.12 0.72 8 0 9 0.01 0.58 7 1 9 84.03 3.42 7 1 9 74.94 3.45 6 2 9 19.52 1.78 6 2 9 17.13 1.68 5 3 9 14.51 1.67 5 3 9 11.81 1.51 4 4 9 30.42 2.33 4 4 9 30.70 2.35 3 5 9 30.41 2.10 3 5 9 29.03 2.07 2 6 9 10.14 1.22 1 7 9 1.36 0.74 -1 -7 -9 1.67 0.59 9 1 8 0.60 0.67 9 1 8 0.80 0.76 8 2 8 0.16 0.84 8 2 8 0.72 0.81 7 3 8 21.57 1.93 7 3 8 22.15 1.94 6 4 8 17.50 1.56 6 4 8 14.54 1.55 5 5 8 2.63 1.01 4 6 8 10.57 1.20 3 7 8 6.35 0.79 -3 -7 -8 5.63 0.68 11 1 7 0.52 0.57 10 2 7 17.20 1.33 10 2 7 14.06 1.19 9 3 7 33.12 1.97 9 3 7 37.32 1.86 8 4 7 4.00 1.03 7 5 7 1.99 0.86 6 6 7 56.47 2.57 5 7 7 1.60 0.59 11 3 6 4.72 0.74 10 4 6 86.44 3.31 9 5 6 4.46 0.83 8 6 6 29.16 1.61 -6 2 16 0.39 0.80 -7 3 16 7.72 0.97 -8 4 16 56.61 2.43 -3 1 15 11.23 1.07 -4 2 15 12.46 1.25 -5 3 15 0.27 0.90 -6 4 15 0.71 0.82 -1 1 14 29.47 1.63 -1 1 14 29.48 1.80 -2 2 14 6.90 0.85 -2 2 14 9.20 1.17 -3 3 14 17.89 1.57 -4 4 14 3.48 0.96 -5 5 14 4.72 0.86 1 1 13 14.20 1.29 1 1 13 12.95 1.21 0 2 13 50.68 2.57 0 2 13 50.66 2.35 -1 3 13 5.27 1.02 -1 3 13 4.85 1.11 -2 4 13 0.22 0.73 -2 4 13 -0.24 0.83 -3 5 13 46.41 2.36 3 1 12 0.18 0.71 3 1 12 0.22 0.64 2 2 12 29.01 1.85 2 2 12 28.20 1.97 1 3 12 33.12 2.14 1 3 12 32.67 1.95 0 4 12 36.05 2.12 0 4 12 35.82 2.02 -1 5 12 7.96 1.03 -1 5 12 6.96 0.91 5 1 11 22.44 1.40 5 1 11 22.26 1.44 4 2 11 29.29 1.88 4 2 11 28.46 1.80 3 3 11 7.63 1.11 3 3 11 6.54 1.06 2 4 11 4.35 0.94 2 4 11 7.44 1.14 1 5 11 4.40 0.86 1 5 11 5.48 0.91 6 2 10 41.34 1.99 6 2 10 36.46 1.85 5 3 10 12.54 1.30 5 3 10 10.18 1.13 4 4 10 3.44 0.85 4 4 10 2.62 0.80 3 5 10 18.27 1.47 2 6 10 -0.07 0.65 8 2 9 3.07 0.72 8 2 9 4.32 0.68 7 3 9 0.26 0.59 7 3 9 -0.11 0.57 6 4 9 10.06 0.98 6 4 9 10.19 1.03 5 5 9 12.41 1.15 8 4 8 43.75 1.85 7 5 8 7.12 0.77 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 10573 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.10884(11) 0.6424(2) 0.23825(16) 0.0118(3) Uani 1 1 d . . . . . C2 C 0.14382(12) 0.5016(2) 0.13589(16) 0.0160(4) Uani 1 1 d . . . . . H2A H 0.1641 0.6010 0.1230 0.019 Uiso 1 1 calc R U . . . H2B H 0.0824 0.4812 0.0640 0.019 Uiso 1 1 calc R U . . . C3 C 0.19865(13) 0.3546(2) 0.16327(18) 0.0198(4) Uani 1 1 d . . . . . H3A H 0.2589 0.3755 0.2359 0.030 Uiso 1 1 calc R U . . . H3B H 0.1960 0.3356 0.0980 0.030 Uiso 1 1 calc R U . . . H3C H 0.1768 0.2568 0.1739 0.030 Uiso 1 1 calc R U . . . C4 C 0.15379(13) 1.0963(2) 0.35018(19) 0.0224(4) Uani 1 1 d . . . . . H4A H 0.1234 1.0989 0.2663 0.034 Uiso 1 1 calc R U . . . H4B H 0.1949 1.0038 0.3885 0.034 Uiso 1 1 calc R U . . . H4C H 0.1854 1.2003 0.3875 0.034 Uiso 1 1 calc R U . . . C5 C 0.13910(13) 1.0551(2) 0.48937(17) 0.0212(4) Uani 1 1 d . . . . . H5A H 0.1766 0.9575 0.5195 0.032 Uiso 1 1 calc R U . . . H5B H 0.0985 1.0409 0.5006 0.032 Uiso 1 1 calc R U . . . H5C H 0.1748 1.1534 0.5323 0.032 Uiso 1 1 calc R U . . . C6 C 0.03358(14) 1.2222(2) 0.31698(18) 0.0271(5) Uani 1 1 d . . . . . H6A H 0.0694 1.3235 0.3458 0.033 Uiso 1 1 calc R U . . . H6B H 0.0039 1.2228 0.3468 0.033 Uiso 1 1 calc R U . . . Mn1 Mn 0.0000 0.85669(4) 0.2500 0.00954(11) Uani 1 2 d S T P . . N1 N 0.09006(10) 1.07509(18) 0.36262(14) 0.0154(3) Uani 1 1 d . . . . . O1 O 0.15307(8) 0.52402(15) 0.23792(11) 0.0149(3) Uani 1 1 d . . . . . S1 S 0.12644(3) 0.65062(5) 0.36304(4) 0.01374(11) Uani 1 1 d . . . . . S2 S 0.03994(3) 0.77287(5) 0.12318(4) 0.01349(11) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0100(8) 0.0131(8) 0.0127(8) -0.0009(6) 0.0078(7) -0.0007(6) C2 0.0157(9) 0.0198(9) 0.0118(8) -0.0015(7) 0.0090(8) 0.0023(7) C3 0.0240(10) 0.0221(9) 0.0197(9) 0.0013(7) 0.0174(9) 0.0062(8) C4 0.0199(10) 0.0247(10) 0.0248(10) -0.0074(8) 0.0160(9) -0.0115(8) C5 0.0202(10) 0.0236(9) 0.0164(9) -0.0074(7) 0.0111(9) -0.0066(8) C6 0.0275(12) 0.0105(8) 0.0328(13) -0.0062(8) 0.0161(11) -0.0004(8) Mn1 0.0096(2) 0.00823(18) 0.01122(19) 0.000 0.00723(17) 0.000 N1 0.0147(8) 0.0124(7) 0.0169(8) -0.0027(6) 0.0097(7) -0.0019(6) O1 0.0159(6) 0.0173(6) 0.0133(6) 0.0017(5) 0.0106(6) 0.0058(5) S1 0.0156(2) 0.0148(2) 0.0114(2) 0.00160(15) 0.00935(19) 0.00399(16) S2 0.0139(2) 0.0149(2) 0.0120(2) 0.00258(15) 0.00890(18) 0.00334(16) 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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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' Mn Mn -0.5299 2.8052 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 S1 114.33(13) . . ? O1 C1 S2 123.05(13) . . ? S1 C1 S2 122.62(10) . . ? O1 C2 C3 106.02(14) . . ? O1 C2 H2A 110.5 . . ? C3 C2 H2A 110.5 . . ? O1 C2 H2B 110.5 . . ? C3 C2 H2B 110.5 . . ? H2A C2 H2B 108.7 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N1 C5 H5A 109.5 . . ? N1 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N1 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N1 C6 C6 110.73(15) . 2 ? N1 C6 H6A 109.5 . . ? C6 C6 H6A 109.5 2 . ? N1 C6 H6B 109.5 . . ? C6 C6 H6B 109.5 2 . ? H6A C6 H6B 108.1 . . ? N1 Mn1 N1 79.22(8) . 2 ? N1 Mn1 S1 163.11(4) . 2 ? N1 Mn1 S1 92.57(4) 2 2 ? N1 Mn1 S1 92.56(4) . . ? N1 Mn1 S1 163.10(4) 2 . ? S1 Mn1 S1 98.91(2) 2 . ? N1 Mn1 S2 98.39(4) . 2 ? N1 Mn1 S2 104.16(4) 2 2 ? S1 Mn1 S2 69.102(15) 2 2 ? S1 Mn1 S2 91.558(16) . 2 ? N1 Mn1 S2 104.16(4) . . ? N1 Mn1 S2 98.39(4) 2 . ? S1 Mn1 S2 91.557(16) 2 . ? S1 Mn1 S2 69.101(15) . . ? S2 Mn1 S2 150.63(2) 2 . ? C5 N1 C6 109.59(15) . . ? C5 N1 C4 107.52(16) . . ? C6 N1 C4 110.22(16) . . ? C5 N1 Mn1 113.35(11) . . ? C6 N1 Mn1 106.08(11) . . ? C4 N1 Mn1 110.09(11) . . ? C1 O1 C2 120.38(14) . . ? C1 S1 Mn1 85.52(6) . . ? C1 S2 Mn1 81.98(6) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.333(2) . ? C1 S1 1.6932(18) . ? C1 S2 1.6957(18) . ? C2 O1 1.456(2) . ? C2 C3 1.500(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 N1 1.478(2) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 N1 1.475(2) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 N1 1.477(2) . ? C6 C6 1.519(4) 2 ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? Mn1 N1 2.2931(15) . ? Mn1 N1 2.2931(15) 2 ? Mn1 S1 2.5644(5) 2 ? Mn1 S1 2.5645(5) . ? Mn1 S2 2.6750(4) 2 ? Mn1 S2 2.6750(4) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C6 H6A S1 0.99 2.84 3.798(2) 162.9 1_565 C3 H3B S1 0.98 2.84 3.765(2) 157.3 6_565 C2 H2B S2 0.99 3.02 3.8568(19) 143.3 5_565 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C6 N1 C5 -165.7(2) 2 . . . ? C6 C6 N1 C4 76.2(2) 2 . . . ? C6 C6 N1 Mn1 -43.0(2) 2 . . . ? S1 C1 O1 C2 179.53(12) . . . . ? S2 C1 O1 C2 0.1(2) . . . . ? C3 C2 O1 C1 -177.32(15) . . . . ? O1 C1 S1 Mn1 -170.51(13) . . . . ? S2 C1 S1 Mn1 8.92(10) . . . . ? O1 C1 S2 Mn1 170.78(15) . . . . ? S1 C1 S2 Mn1 -8.60(10) . . . . ?