#------------------------------------------------------------------------------ #$Date: 2021-06-24 03:54:20 +0300 (Thu, 24 Jun 2021) $ #$Revision: 266646 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563668.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_1563668 loop_ _publ_author_name 'Cui, Haiyan' 'Hu, Zhaobo' 'Chen, Chao' 'Ruan, Huapeng' 'Fang, Yong' 'Zhang, Li' 'Zhao, Yue' 'Tan, Gengwen' 'Song, You' 'Wang, Xinping' _publ_section_title ; A high-spin diradical dianion and its bridged chemically switchable single-molecule magnet ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC01932E _journal_year 2021 _chemical_formula_moiety 'C82 H104 Fe2 N4 O4' _chemical_formula_sum 'C82 H104 Fe2 N4 O4' _chemical_formula_weight 1321.39 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-04-22 deposited with the CCDC. 2021-06-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.993(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.9263(5) _cell_length_b 18.6784(6) _cell_length_c 19.8163(7) _cell_measurement_reflns_used 9498 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 52.60 _cell_measurement_theta_min 2.85 _cell_volume 4696.7(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_av_unetI/netI 0.0490 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 33952 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 53.000 _diffrn_reflns_theta_max 53.000 _diffrn_reflns_theta_min 2.853 _exptl_absorpt_coefficient_mu 1.910 _exptl_absorpt_correction_T_max 0.1614 _exptl_absorpt_correction_T_min 0.0989 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour Black _exptl_crystal_density_diffrn 0.934 _exptl_crystal_description Prism _exptl_crystal_F_000 1416 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.309 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.052 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 428 _refine_ls_number_reflns 8279 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0739 _refine_ls_R_factor_gt 0.0488 _refine_ls_shift/su_max 0.022 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+1.2521P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1544 _refine_ls_wR_factor_ref 0.1686 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5827 _reflns_number_total 8279 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc01932e2.cif _cod_data_source_block 2 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1563668 _shelx_shelxl_version_number 2018/3 _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 0.803 _shelx_estimated_absorpt_t_max 0.862 _shelx_res_file ; TITL 190713CHY03_0m_a.res in P2(1)/n 190713chy03_0m_a_sq.res created by SHELXL-2018/3 at 10:41:52 on 19-Dec-2019 CELL 1.34139 12.9263 18.6784 19.8163 90.000 100.993 90.000 ZERR 2.000 0.0005 0.0006 0.0007 0.000 0.002 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H Fe N O UNIT 164 208 4 8 8 OMIT -3.00 106.00 L.S. 10 ACTA BOND $H abin FMAP 2 PLAN 20 size .12 .11 .08 TEMP -80.140 WGHT 0.094700 1.252100 FVAR 0.40990 FE1 3 0.564515 0.735150 0.381911 11.00000 0.04170 0.02760 = 0.04090 0.00689 0.01460 -0.00026 N1 4 0.644401 0.766890 0.312496 11.00000 0.03826 0.03082 = 0.04518 0.00719 0.01575 0.00377 N2 4 0.525810 0.832265 0.406604 11.00000 0.03728 0.03499 = 0.04043 0.00179 0.01129 0.00159 O1 5 0.637620 0.670324 0.456390 11.00000 0.03765 0.03184 = 0.04586 0.00676 0.00667 -0.00571 O2 5 0.456595 0.657948 0.374326 11.00000 0.04052 0.03468 = 0.03846 0.01108 0.00686 -0.00088 C1 1 0.448923 0.496623 0.477606 11.00000 0.03099 0.02896 = 0.02823 -0.00033 0.00718 0.00128 C2 1 0.413714 0.548427 0.426824 11.00000 0.03152 0.03036 = 0.03128 0.00000 0.00962 0.00051 C3 1 0.314796 0.541040 0.383621 11.00000 0.03677 0.03143 = 0.03377 0.00118 0.00346 0.00008 AFIX 43 H3 2 0.292349 0.576243 0.349355 11.00000 -1.20000 AFIX 0 C4 1 0.248659 0.483491 0.389630 11.00000 0.03587 0.03299 = 0.03698 -0.00168 0.00413 0.00093 C5 1 0.284657 0.432675 0.440057 11.00000 0.03564 0.03212 = 0.03873 -0.00054 0.00629 -0.00400 AFIX 43 H5 2 0.240891 0.392966 0.445195 11.00000 -1.20000 AFIX 0 C6 1 0.383086 0.438301 0.483287 11.00000 0.03268 0.02861 = 0.03079 0.00022 0.00698 0.00047 C7 1 0.481584 0.608455 0.420296 11.00000 0.03412 0.02931 = 0.03139 0.00292 0.00884 0.00085 C8 1 0.581305 0.615123 0.464860 11.00000 0.03503 0.02785 = 0.03565 0.00155 0.01055 0.00026 C9 1 0.138885 0.474172 0.344730 11.00000 0.03489 0.04518 = 0.05208 0.00368 -0.00361 -0.00357 C10 1 0.118837 0.528157 0.285267 11.00000 0.05703 0.06600 = 0.06512 0.01709 -0.01836 -0.00551 AFIX 137 H10A 2 0.049150 0.519460 0.256919 11.00000 -1.50000 H10B 2 0.172920 0.522582 0.257083 11.00000 -1.50000 H10C 2 0.121641 0.576897 0.303833 11.00000 -1.50000 AFIX 0 C11 1 0.128600 0.398424 0.314687 11.00000 0.07093 0.05540 = 0.07438 -0.00927 -0.02502 -0.01115 AFIX 137 H11A 2 0.137021 0.363404 0.352162 11.00000 -1.50000 H11B 2 0.183252 0.390682 0.287312 11.00000 -1.50000 H11C 2 0.058944 0.392699 0.285355 11.00000 -1.50000 AFIX 0 C12 1 0.055847 0.484059 0.388772 11.00000 0.03569 0.11991 = 0.08156 0.00648 0.00430 0.00541 AFIX 137 H12A 2 0.066216 0.448230 0.425574 11.00000 -1.50000 H12B 2 -0.014391 0.478192 0.360229 11.00000 -1.50000 H12C 2 0.062118 0.532137 0.408941 11.00000 -1.50000 AFIX 0 C13 1 0.692469 0.710774 0.279383 11.00000 0.05048 0.03935 = 0.04945 0.00892 0.02501 0.00429 C14 1 0.633812 0.677270 0.221528 11.00000 0.07270 0.05261 = 0.04626 0.00530 0.02325 0.00933 C15 1 0.681098 0.620566 0.193007 11.00000 0.10901 0.06272 = 0.05458 -0.00471 0.03225 0.01420 AFIX 43 H15 2 0.643351 0.597008 0.153370 11.00000 -1.20000 AFIX 0 C16 1 0.781030 0.598234 0.221141 11.00000 0.11627 0.05601 = 0.08135 0.00519 0.05690 0.03353 AFIX 43 H16 2 0.810936 0.558775 0.201447 11.00000 -1.20000 AFIX 0 C17 1 0.838250 0.632229 0.277379 11.00000 0.07252 0.06779 = 0.09189 0.00925 0.04049 0.02745 AFIX 43 H17 2 0.908221 0.617059 0.295374 11.00000 -1.20000 AFIX 0 C18 1 0.795018 0.688653 0.308366 11.00000 0.05220 0.04882 = 0.07743 0.00732 0.02962 0.01037 C19 1 0.522305 0.700127 0.190277 11.00000 0.08690 0.08021 = 0.04799 -0.00789 0.00184 0.01232 AFIX 13 H19 2 0.506343 0.744402 0.214757 11.00000 -1.20000 AFIX 0 C20 1 0.509388 0.718372 0.113789 11.00000 0.13690 0.11994 = 0.06238 0.02074 -0.00498 0.01930 AFIX 137 H20A 2 0.529027 0.676784 0.088828 11.00000 -1.50000 H20B 2 0.555056 0.758896 0.108000 11.00000 -1.50000 H20C 2 0.435812 0.731112 0.095587 11.00000 -1.50000 AFIX 0 C21 1 0.444094 0.643485 0.201483 11.00000 0.08411 0.14636 = 0.05721 -0.00493 -0.00041 0.00240 AFIX 137 H21A 2 0.452214 0.601319 0.173526 11.00000 -1.50000 H21B 2 0.372382 0.662365 0.188048 11.00000 -1.50000 H21C 2 0.456885 0.629979 0.250155 11.00000 -1.50000 AFIX 0 C22 1 0.859350 0.724003 0.371872 11.00000 0.04111 0.07868 = 0.11620 -0.01598 0.00082 0.01081 AFIX 13 H22 2 0.814747 0.762307 0.386996 11.00000 -1.20000 AFIX 0 C23 1 0.889111 0.671308 0.431521 11.00000 0.06834 0.12535 = 0.09342 -0.00378 0.00479 0.01471 AFIX 137 H23A 2 0.825139 0.648959 0.441563 11.00000 -1.50000 H23B 2 0.925644 0.696961 0.472311 11.00000 -1.50000 H23C 2 0.935613 0.634248 0.418897 11.00000 -1.50000 AFIX 0 C24 1 0.958902 0.760600 0.353939 11.00000 0.06897 0.14223 = 0.20614 0.02187 0.00160 -0.03158 AFIX 137 H24A 2 1.004317 0.724218 0.338997 11.00000 -1.50000 H24B 2 0.997651 0.785268 0.394668 11.00000 -1.50000 H24C 2 0.937403 0.795350 0.316865 11.00000 -1.50000 AFIX 0 C25 1 0.716585 0.853069 0.239219 11.00000 0.07933 0.05685 = 0.07985 0.02106 0.04616 0.00162 AFIX 137 H25A 2 0.787982 0.833218 0.250432 11.00000 -1.50000 H25B 2 0.720544 0.905176 0.234515 11.00000 -1.50000 H25C 2 0.679381 0.832417 0.195870 11.00000 -1.50000 AFIX 0 C26 1 0.657587 0.835123 0.296185 11.00000 0.03875 0.04151 = 0.05124 0.01285 0.01535 -0.00059 C27 1 0.616930 0.892377 0.328669 11.00000 0.04459 0.02913 = 0.05324 0.01169 0.01105 -0.00308 AFIX 43 H27 2 0.632909 0.938530 0.313304 11.00000 -1.20000 AFIX 0 C28 1 0.556870 0.892203 0.379863 11.00000 0.04117 0.02901 = 0.04515 0.00287 0.00400 0.00330 C29 1 0.523396 0.963644 0.403077 11.00000 0.07030 0.03260 = 0.06368 -0.00024 0.01350 0.00507 AFIX 137 H29A 2 0.450865 0.973719 0.379967 11.00000 -1.50000 H29B 2 0.570309 1.000992 0.391476 11.00000 -1.50000 H29C 2 0.527171 0.962840 0.452936 11.00000 -1.50000 AFIX 0 C30 1 0.457398 0.835496 0.455891 11.00000 0.04875 0.03781 = 0.04540 -0.00028 0.01706 0.00518 C31 1 0.500868 0.829434 0.525891 11.00000 0.06237 0.04376 = 0.04692 -0.00374 0.01648 0.00526 C32 1 0.430717 0.830933 0.572617 11.00000 0.09601 0.06352 = 0.05145 -0.00402 0.02984 0.00726 AFIX 43 H32 2 0.457692 0.827432 0.620571 11.00000 -1.20000 AFIX 0 C33 1 0.324546 0.837365 0.549523 11.00000 0.08114 0.09602 = 0.08633 -0.00420 0.05303 0.00550 AFIX 43 H33 2 0.278752 0.838924 0.581724 11.00000 -1.20000 AFIX 0 C34 1 0.283329 0.841578 0.480959 11.00000 0.05848 0.10100 = 0.08412 -0.00965 0.03596 0.00093 AFIX 43 H34 2 0.209176 0.845092 0.466021 11.00000 -1.20000 AFIX 0 C35 1 0.348671 0.840794 0.432496 11.00000 0.04515 0.06398 = 0.06569 -0.00707 0.02154 0.00343 C36 1 0.617860 0.822668 0.552087 11.00000 0.07190 0.04859 = 0.04539 -0.00339 0.00459 0.00939 AFIX 13 H36 2 0.650877 0.810858 0.511745 11.00000 -1.20000 AFIX 0 C37 1 0.665952 0.893594 0.582003 11.00000 0.08485 0.05507 = 0.10260 0.00017 -0.01491 0.00737 AFIX 137 H37A 2 0.642363 0.932461 0.549482 11.00000 -1.50000 H37B 2 0.742996 0.890295 0.590104 11.00000 -1.50000 H37C 2 0.643225 0.903343 0.625539 11.00000 -1.50000 AFIX 0 C38 1 0.646481 0.762436 0.604521 11.00000 0.10819 0.05542 = 0.06327 0.00229 -0.00492 0.01782 AFIX 137 H38A 2 0.620384 0.774235 0.646472 11.00000 -1.50000 H38B 2 0.723237 0.756823 0.615505 11.00000 -1.50000 H38C 2 0.614175 0.717627 0.585209 11.00000 -1.50000 AFIX 0 C39 1 0.299461 0.844848 0.356325 11.00000 0.03760 0.09808 = 0.06848 -0.00930 0.00629 0.01002 AFIX 13 H39 2 0.357240 0.855122 0.330588 11.00000 -1.20000 AFIX 0 C40 1 0.218200 0.904340 0.339932 11.00000 0.06299 0.10265 = 0.10256 0.00231 0.00965 0.02269 AFIX 137 H40A 2 0.197320 0.909484 0.289970 11.00000 -1.50000 H40B 2 0.248725 0.949429 0.359774 11.00000 -1.50000 H40C 2 0.156200 0.892438 0.359490 11.00000 -1.50000 AFIX 0 C41 1 0.250134 0.773432 0.330648 11.00000 0.06934 0.10489 = 0.10578 -0.02983 -0.01867 0.01942 AFIX 137 H41A 2 0.196989 0.760052 0.357632 11.00000 -1.50000 H41B 2 0.304958 0.736524 0.335702 11.00000 -1.50000 H41C 2 0.216725 0.777780 0.282093 11.00000 -1.50000 AFIX 0 HKLF 4 REM 190713CHY03_0m_a.res in P2(1)/n REM wR2 = 0.1686, GooF = S = 1.049, Restrained GooF = 1.049 for all data REM R1 = 0.0488 for 5827 Fo > 4sig(Fo) and 0.0739 for all 8279 data REM 428 parameters refined using 0 restraints END WGHT 0.0897 1.1543 REM Highest difference peak 0.309, deepest hole -0.339, 1-sigma level 0.052 Q1 1 0.6093 0.4533 0.0670 11.00000 0.05 0.31 Q2 1 0.5587 0.4580 0.0753 11.00000 0.05 0.30 Q3 1 0.4767 0.5258 -0.0233 11.00000 0.05 0.27 Q4 1 0.8768 0.8679 0.1051 11.00000 0.05 0.26 Q5 1 0.8022 0.9029 0.0883 11.00000 0.05 0.26 Q6 1 0.4686 0.4953 0.0206 11.00000 0.05 0.25 Q7 1 0.5846 0.7366 0.4417 11.00000 0.05 0.25 Q8 1 0.5537 0.7409 0.3216 11.00000 0.05 0.24 Q9 1 0.8008 0.9790 0.1136 11.00000 0.05 0.23 Q10 1 0.6773 0.5416 0.3626 11.00000 0.05 0.22 Q11 1 0.2052 0.6420 0.5128 11.00000 0.05 0.21 Q12 1 0.5394 0.4709 0.3118 11.00000 0.05 0.21 Q13 1 0.9550 0.9007 0.1516 11.00000 0.05 0.20 Q14 1 0.5678 0.8002 0.3823 11.00000 0.05 0.20 Q15 1 0.7722 0.8777 0.0544 11.00000 0.05 0.20 Q16 1 0.4045 0.4046 0.4994 11.00000 0.05 0.19 Q17 1 0.8930 0.9960 0.1784 11.00000 0.05 0.19 Q18 1 0.3165 0.5022 0.5892 11.00000 0.05 0.18 Q19 1 0.4541 0.7239 0.3916 11.00000 0.05 0.18 Q20 1 0.7388 0.9434 0.0788 11.00000 0.05 0.17 ; _shelx_res_checksum 19444 _shelx_hkl_file ; 1 0 0 -0.10 0.90 1 0 0 1.50 1.20 -1 0 0 0.70 1.00 -1 0 0 0.60 1.20 -2 0 0 958.30 28.10 2 0 0 865.61 25.00 2 0 0 874.81 27.40 -3 0 0 1.90 3.50 3 0 0 -1.40 2.70 3 0 0 2.00 3.20 -4 0 0 116.89 5.80 4 0 0 126.29 9.60 4 0 0 121.69 5.90 4 0 0 131.49 11.60 -4 0 0 127.69 11.60 5 0 0 -1.70 4.20 5 0 0 -2.10 4.30 -5 0 0 -0.50 2.50 -5 0 0 0.60 3.70 6 0 0 -2.50 4.90 -6 0 0 5.40 3.50 -6 0 0 10.30 6.50 6 0 0 6.00 6.00 7 0 0 -3.00 5.60 7 0 0 3.10 5.60 -7 0 0 -0.80 5.30 -7 0 0 0.60 3.40 -8 0 0 207.18 22.30 -8 0 0 220.28 11.10 8 0 0 214.48 23.40 -8 0 0 180.78 7.30 -9 0 0 7.70 5.00 -11 0 0 2.20 6.70 -12 0 0 180.58 15.00 -13 0 0 -5.30 7.30 -14 0 0 51.29 10.00 -15 0 0 -15.90 7.50 0 -1 0 1.10 0.70 -1 -1 0 533.35 16.50 1 -1 0 551.84 17.00 1 -1 0 557.64 15.30 1 1 0 569.84 16.70 -1 1 0 587.54 17.20 2 -1 0 703.43 23.70 -2 -1 0 708.43 23.00 2 1 0 722.23 23.40 -2 1 0 707.83 23.50 -3 -1 0 530.75 21.50 3 -1 0 534.25 22.10 3 -1 0 548.45 18.80 3 1 0 518.95 21.30 -3 1 0 560.14 22.20 -4 -1 0 44.20 7.50 4 -1 0 55.29 7.30 -4 -1 0 55.89 4.70 4 -1 0 62.09 8.90 4 1 0 61.99 9.00 4 1 0 57.89 4.00 -4 1 0 61.49 8.40 -4 1 0 58.29 4.30 -5 -1 0 2.90 2.70 -5 -1 0 3.70 4.70 5 -1 0 7.10 5.20 5 -1 0 3.00 4.50 5 1 0 5.40 5.10 -5 1 0 8.30 5.50 -5 1 0 7.70 2.90 6 -1 0 75.69 12.00 6 -1 0 90.89 11.00 -6 -1 0 93.59 12.70 -6 -1 0 84.39 6.30 -6 1 0 93.19 6.70 6 1 0 93.19 13.20 -6 1 0 100.69 13.20 7 -1 0 243.38 21.70 -7 -1 0 249.18 14.10 7 -1 0 239.88 18.10 -7 -1 0 238.38 20.80 -7 1 0 247.78 11.10 7 1 0 253.47 21.90 -7 1 0 225.08 8.80 -7 1 0 253.37 21.70 8 -1 0 3.00 6.70 -8 -1 0 -8.90 6.50 8 -1 0 10.50 8.80 -8 -1 0 1.20 4.00 -8 1 0 -1.50 3.80 -8 1 0 10.20 8.10 -8 1 0 5.00 2.20 8 1 0 -3.30 7.80 -9 -1 0 0.80 4.90 -9 1 0 4.20 4.90 -9 1 0 3.20 2.50 -10 1 0 49.30 8.40 -11 -1 0 17.20 7.30 -11 1 0 12.70 7.20 -12 -1 0 137.69 13.30 -12 1 0 119.89 13.40 -13 -1 0 4.20 7.90 -13 1 0 10.20 8.50 -14 -1 0 -4.40 7.90 -14 1 0 1.70 7.50 -15 -1 0 8.70 8.70 -15 1 0 2.50 8.00 0 -2 0 826.72 23.40 -1 -2 0 1297.97 34.60 1 -2 0 1233.78 34.60 1 -2 0 1215.38 32.00 -1 2 0 1256.37 34.70 -2 -2 0 298.87 13.80 2 -2 0 298.67 11.50 2 -2 0 316.97 14.60 2 2 0 306.67 13.80 -2 2 0 320.37 14.60 -3 -2 0 547.55 22.20 3 -2 0 563.34 19.50 3 -2 0 603.04 24.20 -3 2 0 580.24 23.60 3 2 0 591.54 23.10 -4 -2 0 5.70 4.20 4 -2 0 6.60 4.70 4 -2 0 13.50 4.50 4 2 0 12.80 2.60 -4 2 0 13.40 2.90 -4 2 0 7.80 4.40 4 2 0 14.10 5.20 5 -2 0 362.66 17.90 -5 -2 0 368.66 12.20 5 -2 0 382.36 22.60 -5 -2 0 362.16 24.70 -5 2 0 379.16 12.70 -5 2 0 382.26 22.20 -6 -2 0 60.59 5.40 6 -2 0 62.49 16.10 -6 -2 0 57.39 10.20 6 -2 0 77.49 11.10 -6 2 0 65.19 6.00 -6 2 0 75.39 17.00 6 2 0 65.19 11.40 7 -2 0 63.99 11.10 7 -2 0 57.19 12.10 -7 -2 0 51.89 10.40 -7 2 0 74.89 7.10 -7 2 0 54.69 4.90 7 2 0 61.49 12.00 -7 2 0 61.39 11.60 8 -2 0 169.28 23.20 -8 -2 0 165.88 25.60 8 -2 0 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32.70 15.40 -11 12 9 -3.30 6.30 10 -12 -9 238.98 27.30 10 12 -9 286.87 12.30 -10 12 9 321.47 17.60 9 -12 -9 -4.70 11.00 9 12 -9 14.60 5.10 -9 12 9 23.50 7.60 -8 12 9 32.80 7.50 8 12 -9 31.40 6.20 7 -12 -9 40.80 12.80 -7 12 9 36.20 7.30 7 12 -9 41.60 7.30 7 12 -9 45.00 6.80 6 -12 -9 123.49 16.80 6 12 -9 128.49 10.10 6 12 -9 102.99 11.60 5 -12 -9 15.40 9.30 5 12 -9 10.60 5.60 5 12 -9 2.20 3.80 5 12 -9 5.60 3.00 -4 -12 9 265.47 21.90 4 -12 -9 268.27 21.40 4 12 -9 270.67 10.70 4 12 -9 262.17 13.40 4 12 -9 256.87 10.70 -3 -12 9 285.77 21.90 3 -12 -9 285.97 20.70 3 12 -9 288.87 13.90 3 12 -9 278.87 11.90 3 12 -9 265.57 10.40 -2 -12 9 118.19 14.80 2 -12 -9 114.29 14.10 2 12 -9 124.69 8.80 2 12 -9 109.39 9.20 1 -12 -9 43.60 9.10 -1 -12 9 50.49 17.80 1 12 -9 45.30 6.60 0 -12 -9 79.39 12.40 0 12 -9 78.79 8.40 1 -12 9 7.20 7.50 -1 -12 -9 4.70 3.00 -1 -12 -9 -0.70 5.20 -1 12 -9 0.90 5.30 -1 12 -9 6.80 5.20 -2 -12 -9 -5.50 5.20 -2 -12 -9 0.20 3.30 2 -12 9 -2.50 5.80 -2 12 -9 9.50 5.00 -2 12 -9 2.80 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62.29 8.50 5 13 -9 39.50 4.90 5 13 -9 43.00 5.30 4 -13 -9 31.80 10.30 -4 -13 9 32.80 10.50 4 13 -9 28.60 4.50 4 13 -9 25.10 6.60 -3 -13 9 -7.10 6.00 3 -13 -9 16.70 8.80 3 13 -9 7.10 5.60 3 13 -9 9.10 4.40 -2 -13 9 105.19 15.70 2 -13 -9 95.59 14.40 2 13 -9 98.69 9.30 2 13 -9 92.09 8.30 -1 -13 9 2.60 6.80 1 -13 -9 4.50 6.90 1 13 -9 1.10 5.10 1 13 -9 5.40 5.00 0 -13 -9 288.17 20.50 0 -13 9 324.27 22.80 0 13 -9 300.47 14.50 0 13 -9 306.77 14.80 1 -13 9 6.80 6.90 -1 -13 -9 7.00 7.20 -1 13 -9 3.70 5.50 -1 13 -9 12.40 5.50 -2 -13 -9 246.98 18.90 2 -13 9 241.48 20.30 -2 -13 -9 247.68 11.60 -2 13 -9 305.87 15.30 -2 13 -9 267.57 13.00 -3 -13 -9 13.30 4.30 3 -13 9 29.90 9.10 -3 -13 -9 25.90 8.70 -3 13 -9 21.20 7.10 -3 13 -9 21.50 5.60 -4 -13 -9 -3.80 7.00 4 -13 9 6.60 8.60 -4 -13 -9 -2.00 3.80 -4 13 -9 5.00 4.20 -4 13 -9 -3.30 6.10 5 -13 9 297.97 23.60 -5 -13 -9 256.77 21.00 -5 -13 -9 314.07 13.90 -5 13 -9 278.67 12.40 -5 13 -9 321.57 17.20 -6 -13 -9 35.10 7.00 6 -13 9 36.70 11.60 -6 13 -9 48.40 9.20 -7 -13 -9 46.20 8.10 -7 13 -9 60.39 9.60 -8 -13 -9 23.20 7.70 -8 13 -9 38.60 9.00 8 13 9 32.20 6.50 -9 -13 -9 -0.30 8.00 -9 13 -9 4.10 6.90 -11 14 9 -1.20 7.00 10 14 -9 60.79 6.80 -10 14 9 55.19 7.90 9 -14 -9 18.40 19.50 9 14 -9 15.60 5.70 -9 14 9 4.40 5.40 8 -14 -9 30.80 14.20 8 14 -9 28.70 6.60 -8 14 9 60.79 8.90 7 -14 -9 2.90 10.40 -7 14 9 16.40 5.90 7 14 -9 25.70 7.10 6 -14 -9 57.99 20.70 -6 -14 9 65.49 20.70 -6 14 9 57.69 7.70 6 14 -9 49.00 8.00 5 -14 -9 52.09 13.30 -5 -14 9 31.20 11.50 5 14 -9 35.50 7.60 4 -14 -9 22.90 10.80 -4 -14 9 19.20 10.20 4 14 -9 25.70 7.10 4 14 -9 31.50 5.10 3 -14 -9 32.50 11.50 -3 -14 9 40.10 12.30 3 14 -9 44.70 8.00 3 14 -9 35.40 5.80 2 -14 -9 71.59 13.40 -2 -14 9 120.89 17.10 2 14 -9 120.39 10.80 2 14 -9 111.59 8.90 1 -14 -9 8.80 7.80 -1 -14 9 7.90 8.10 1 14 -9 8.80 5.50 1 14 -9 9.00 5.80 0 -14 9 207.58 20.00 0 -14 -9 193.68 18.10 0 14 -9 178.08 12.10 0 14 -9 203.08 12.60 -1 -14 -9 3.90 7.80 1 -14 9 1.10 7.90 -1 14 -9 -0.20 5.00 -1 14 -9 -0.20 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55.99 14.00 5 -16 -9 48.30 13.30 5 16 -9 53.89 9.00 4 -16 -9 68.39 14.90 -4 -16 9 63.29 14.50 4 16 -9 84.89 10.40 3 -16 -9 5.90 9.00 -3 -16 9 5.80 9.70 3 16 -9 10.70 4.40 3 16 -9 -2.70 6.30 -2 -16 9 50.59 12.60 2 16 -9 50.99 9.00 2 16 -9 44.70 6.50 1 -16 -9 -9.70 10.90 -1 -16 9 1.00 8.50 1 16 -9 9.10 5.60 1 16 -9 3.60 6.00 0 -16 9 101.49 16.90 0 16 -9 129.39 11.30 0 16 -9 120.89 10.70 -1 -16 -9 -1.90 9.90 -1 16 -9 0.30 6.00 -1 16 -9 -7.10 5.30 2 -16 9 12.30 9.10 -2 -16 -9 8.60 9.80 -2 16 -9 -3.50 6.00 -2 16 -9 4.00 5.80 3 -16 9 23.40 10.70 -3 -16 -9 15.90 11.00 -3 16 -9 10.80 5.90 -3 16 -9 -5.20 6.20 4 -16 9 42.90 14.20 -4 16 -9 103.69 11.70 -4 16 -9 73.59 7.90 5 -16 9 23.40 13.70 -5 16 -9 0.00 4.50 -5 16 -9 -4.40 6.30 6 16 9 3.80 5.60 -6 16 -9 -0.40 7.40 -7 16 -9 11.30 7.20 7 16 9 18.40 6.30 9 17 -9 25.10 5.50 8 17 -9 18.70 5.70 7 17 -9 4.20 5.90 -7 17 9 -7.90 6.10 -6 -17 9 90.99 17.00 6 -17 -9 114.19 19.30 -6 17 9 111.79 11.70 6 17 -9 116.69 11.80 -5 -17 9 -6.90 9.30 5 -17 -9 -14.00 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52.89 15.30 -11 11 10 45.10 8.80 10 -11 -10 39.10 15.50 10 11 -10 67.69 7.40 9 -11 -10 2.20 11.70 -9 11 10 7.40 6.60 9 11 -10 -5.10 4.30 8 -11 -10 8.80 11.00 -8 11 10 9.20 6.50 8 11 -10 7.90 5.00 8 11 -10 6.80 6.10 7 -11 -10 127.89 19.50 7 11 -10 125.59 10.00 7 11 -10 127.79 10.10 6 -11 -10 19.70 10.00 6 11 -10 6.30 5.00 5 -11 -10 59.99 12.10 5 11 -10 56.59 6.50 5 11 -10 62.29 7.90 5 11 -10 56.09 5.20 -4 -11 10 268.37 20.90 4 11 -10 275.97 11.50 4 11 -10 272.67 11.20 4 11 -10 290.77 13.70 3 -11 -10 237.78 18.40 3 11 -10 247.18 10.40 3 11 -10 265.77 19.90 3 11 -10 268.17 11.50 -2 -11 10 179.98 15.90 2 -11 -10 147.59 14.10 2 11 -10 156.98 7.90 2 11 -10 143.29 10.70 2 11 -10 170.38 9.80 -1 -11 10 41.40 9.60 1 -11 -10 42.10 4.60 1 -11 -10 44.80 8.70 1 11 -10 53.39 6.80 1 11 -10 52.59 7.30 0 -11 -10 12.70 5.80 0 -11 -10 17.30 3.80 0 -11 10 15.30 6.50 0 11 -10 8.80 5.50 0 11 -10 12.60 3.40 0 11 -10 20.60 5.50 -1 -11 -10 314.37 18.50 -1 -11 -10 358.46 13.00 1 -11 10 282.57 19.10 -1 11 -10 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20 -0.45 0.00 3 10 20 1.39 0.00 4 10 20 -1.11 0.00 5 10 20 -0.31 0.00 -9 11 20 -2.11 0.00 -8 11 20 0.41 0.00 -7 11 20 0.29 0.00 2 11 20 0.72 0.00 3 11 20 0.23 0.00 4 11 20 0.71 0.00 -9 12 20 1.60 0.00 -8 12 20 -1.41 0.00 -7 12 20 -0.51 0.00 -6 12 20 1.13 0.00 -5 12 20 -0.08 0.00 0 12 20 0.11 0.00 1 12 20 -0.10 0.00 2 12 20 0.69 0.00 3 12 20 0.90 0.00 4 12 20 -0.51 0.00 -8 13 20 1.13 0.00 -7 13 20 -0.23 0.00 -6 13 20 -0.25 0.00 -5 13 20 0.94 0.00 -4 13 20 -0.35 0.00 -3 13 20 -0.39 0.00 -2 13 20 0.03 0.00 -1 13 20 0.54 0.00 0 13 20 -0.77 0.00 1 13 20 0.48 0.00 2 13 20 0.21 0.00 3 13 20 0.36 0.00 -7 14 20 0.38 0.00 -6 14 20 0.65 0.00 -5 14 20 0.24 0.00 -4 14 20 -0.11 0.00 -3 14 20 0.79 0.00 -2 14 20 -0.07 0.00 -1 14 20 -0.73 0.00 0 14 20 0.28 0.00 1 14 20 0.34 0.00 2 14 20 0.88 0.00 -5 15 20 0.87 0.00 -4 15 20 -0.06 0.00 -3 15 20 0.15 0.00 -2 15 20 0.36 0.00 -1 15 20 0.12 0.00 0 15 20 -0.06 0.00 -11 0 21 -0.47 0.00 5 0 21 1.21 0.00 7 0 21 0.12 0.00 -12 1 21 -0.46 0.00 -11 1 21 -0.48 0.00 -10 1 21 -2.00 0.00 5 1 21 0.26 0.00 6 1 21 0.50 0.00 7 1 21 0.14 0.00 -12 2 21 0.51 0.00 -11 2 21 0.18 0.00 -10 2 21 -0.32 0.00 5 2 21 1.46 0.00 6 2 21 -0.25 0.00 7 2 21 -0.17 0.00 -12 3 21 -0.11 0.00 -11 3 21 -0.19 0.00 -10 3 21 -0.52 0.00 5 3 21 -0.33 0.00 6 3 21 0.20 0.00 -11 4 21 0.23 0.00 -10 4 21 -0.92 0.00 5 4 21 0.36 0.00 6 4 21 -1.03 0.00 -11 5 21 -0.36 0.00 -10 5 21 -0.10 0.00 4 5 21 0.66 0.00 5 5 21 -0.56 0.00 6 5 21 -0.12 0.00 -11 6 21 0.31 0.00 -10 6 21 -0.21 0.00 -9 6 21 -1.34 0.00 4 6 21 0.02 0.00 5 6 21 -0.84 0.00 6 6 21 -0.16 0.00 -11 7 21 -0.62 0.00 -10 7 21 -0.47 0.00 -9 7 21 -0.25 0.00 3 7 21 -0.06 0.00 4 7 21 0.05 0.00 5 7 21 -0.01 0.00 -10 8 21 0.20 0.00 -9 8 21 -1.30 0.00 -8 8 21 1.49 0.00 3 8 21 -1.37 0.00 4 8 21 0.57 0.00 5 8 21 0.26 0.00 -10 9 21 -0.33 0.00 -9 9 21 1.62 0.00 -8 9 21 -0.23 0.00 -7 9 21 0.11 0.00 2 9 21 -2.56 0.00 3 9 21 0.70 0.00 4 9 21 -0.23 0.00 -9 10 21 -0.83 0.00 -8 10 21 1.95 0.00 -7 10 21 -0.38 0.00 -6 10 21 -0.94 0.00 0 10 21 -0.64 0.00 1 10 21 -1.10 0.00 2 10 21 -0.69 0.00 3 10 21 -0.57 0.00 4 10 21 1.11 0.00 -8 11 21 -1.59 0.00 -7 11 21 0.30 0.00 -6 11 21 -1.04 0.00 -5 11 21 0.02 0.00 -4 11 21 -0.41 0.00 -3 11 21 0.22 0.00 -2 11 21 -0.23 0.00 -1 11 21 0.41 0.00 0 11 21 -0.25 0.00 1 11 21 -2.09 0.00 2 11 21 -0.76 0.00 3 11 21 0.60 0.00 -7 12 21 -1.39 0.00 -6 12 21 -0.22 0.00 -5 12 21 0.07 0.00 -4 12 21 0.23 0.00 -3 12 21 -0.58 0.00 -2 12 21 1.19 0.00 -1 12 21 -0.35 0.00 0 12 21 -0.64 0.00 1 12 21 -0.25 0.00 2 12 21 -0.68 0.00 -6 13 21 -1.15 0.00 -5 13 21 0.32 0.00 -4 13 21 -0.26 0.00 -3 13 21 1.02 0.00 -2 13 21 -0.76 0.00 -1 13 21 0.07 0.00 0 13 21 -0.68 0.00 1 13 21 -0.52 0.00 -4 14 21 0.19 0.00 -3 14 21 -0.35 0.00 -2 14 21 0.60 0.00 -1 14 21 -1.02 0.00 -10 0 22 -0.16 0.00 4 0 22 -0.37 0.00 6 0 22 -0.17 0.00 -11 1 22 0.74 0.00 -10 1 22 -0.33 0.00 -9 1 22 -0.06 0.00 4 1 22 -0.16 0.00 5 1 22 -0.39 0.00 -11 2 22 -0.36 0.00 -10 2 22 0.50 0.00 -9 2 22 -0.17 0.00 4 2 22 0.37 0.00 5 2 22 0.39 0.00 -11 3 22 0.83 0.00 -10 3 22 -0.23 0.00 -9 3 22 0.75 0.00 3 3 22 0.02 0.00 4 3 22 0.48 0.00 5 3 22 0.44 0.00 -11 4 22 0.13 0.00 -10 4 22 1.12 0.00 -9 4 22 -0.33 0.00 -8 4 22 -0.75 0.00 3 4 22 0.38 0.00 4 4 22 0.42 0.00 5 4 22 0.47 0.00 -10 5 22 0.39 0.00 -9 5 22 1.00 0.00 -8 5 22 0.01 0.00 3 5 22 -0.38 0.00 4 5 22 1.68 0.00 5 5 22 -0.33 0.00 -10 6 22 1.41 0.00 -9 6 22 -0.42 0.00 -8 6 22 -0.66 0.00 2 6 22 0.98 0.00 3 6 22 0.05 0.00 4 6 22 0.65 0.00 5 6 22 0.44 0.00 -10 7 22 0.45 0.00 -9 7 22 0.45 0.00 -8 7 22 -0.75 0.00 -7 7 22 -0.23 0.00 1 7 22 0.59 0.00 2 7 22 -0.91 0.00 3 7 22 0.79 0.00 4 7 22 0.48 0.00 -9 8 22 -0.12 0.00 -8 8 22 -0.13 0.00 -7 8 22 0.04 0.00 -6 8 22 0.31 0.00 0 8 22 0.61 0.00 1 8 22 0.44 0.00 2 8 22 0.81 0.00 3 8 22 0.27 0.00 4 8 22 0.10 0.00 -9 9 22 -0.06 0.00 -8 9 22 0.31 0.00 -7 9 22 1.18 0.00 -6 9 22 0.31 0.00 -5 9 22 0.23 0.00 -4 9 22 1.28 0.00 -3 9 22 -0.34 0.00 -2 9 22 -0.91 0.00 -1 9 22 0.33 0.00 0 9 22 0.83 0.00 1 9 22 0.29 0.00 2 9 22 -0.61 0.00 3 9 22 0.60 0.00 -8 10 22 -0.11 0.00 -7 10 22 0.09 0.00 -6 10 22 0.49 0.00 -5 10 22 0.91 0.00 -4 10 22 -0.47 0.00 -3 10 22 0.50 0.00 -2 10 22 0.41 0.00 -1 10 22 0.38 0.00 0 10 22 0.02 0.00 1 10 22 0.23 0.00 2 10 22 0.73 0.00 -7 11 22 0.06 0.00 -6 11 22 -0.24 0.00 -5 11 22 0.21 0.00 -4 11 22 -0.35 0.00 -3 11 22 -1.14 0.00 -2 11 22 0.40 0.00 -1 11 22 0.35 0.00 0 11 22 0.77 0.00 1 11 22 0.31 0.00 -5 12 22 -0.01 0.00 -4 12 22 -0.49 0.00 -3 12 22 0.51 0.00 -2 12 22 0.33 0.00 -1 12 22 0.01 0.00 0 12 22 -0.07 0.00 -9 0 23 0.08 0.00 -7 0 23 -0.65 0.00 3 0 23 -0.25 0.00 -10 1 23 -0.43 0.00 -9 1 23 -0.17 0.00 -8 1 23 0.41 0.00 -7 1 23 0.18 0.00 2 1 23 -1.43 0.00 3 1 23 -0.12 0.00 4 1 23 -0.51 0.00 -10 2 23 -0.07 0.00 -9 2 23 -0.32 0.00 -8 2 23 -0.09 0.00 -7 2 23 -0.33 0.00 1 2 23 -0.59 0.00 2 2 23 0.75 0.00 3 2 23 -1.10 0.00 4 2 23 -0.65 0.00 -10 3 23 -0.09 0.00 -9 3 23 -0.23 0.00 -8 3 23 0.65 0.00 -7 3 23 -0.09 0.00 1 3 23 -0.03 0.00 2 3 23 -0.24 0.00 3 3 23 -0.70 0.00 4 3 23 0.29 0.00 -9 4 23 0.40 0.00 -8 4 23 0.53 0.00 -7 4 23 -0.35 0.00 -6 4 23 -0.35 0.00 1 4 23 -0.39 0.00 2 4 23 -0.34 0.00 3 4 23 -1.41 0.00 4 4 23 -0.15 0.00 -9 5 23 -0.68 0.00 -8 5 23 0.20 0.00 -7 5 23 -0.25 0.00 -6 5 23 0.14 0.00 -5 5 23 -0.33 0.00 0 5 23 -0.83 0.00 1 5 23 0.53 0.00 2 5 23 -0.75 0.00 3 5 23 -0.94 0.00 -9 6 23 0.75 0.00 -8 6 23 -0.73 0.00 -7 6 23 -0.27 0.00 -6 6 23 -0.20 0.00 -5 6 23 -0.17 0.00 -4 6 23 -0.09 0.00 -3 6 23 1.70 0.00 -2 6 23 0.15 0.00 -1 6 23 -0.17 0.00 0 6 23 0.34 0.00 1 6 23 -1.00 0.00 2 6 23 -0.22 0.00 3 6 23 -0.69 0.00 -8 7 23 0.35 0.00 -7 7 23 -0.34 0.00 -6 7 23 0.27 0.00 -5 7 23 0.25 0.00 -4 7 23 0.85 0.00 -3 7 23 -0.09 0.00 -2 7 23 0.31 0.00 -1 7 23 -0.28 0.00 0 7 23 0.29 0.00 1 7 23 1.04 0.00 2 7 23 -1.34 0.00 3 7 23 -0.52 0.00 -8 8 23 -0.22 0.00 -7 8 23 0.88 0.00 -6 8 23 -0.48 0.00 -5 8 23 -0.36 0.00 -4 8 23 0.51 0.00 -3 8 23 0.55 0.00 -2 8 23 -0.58 0.00 -1 8 23 0.62 0.00 0 8 23 0.51 0.00 1 8 23 -0.76 0.00 2 8 23 0.00 0.00 -7 9 23 -0.30 0.00 -6 9 23 0.03 0.00 -5 9 23 0.43 0.00 -4 9 23 0.01 0.00 -3 9 23 -0.11 0.00 -2 9 23 0.10 0.00 -1 9 23 0.28 0.00 0 9 23 0.60 0.00 1 9 23 0.19 0.00 -6 10 23 -0.63 0.00 -5 10 23 0.35 0.00 -4 10 23 -0.20 0.00 -3 10 23 -0.60 0.00 -2 10 23 0.35 0.00 -1 10 23 0.61 0.00 0 10 23 -0.39 0.00 -4 11 23 0.32 0.00 -3 11 23 -0.09 0.00 -2 11 23 0.05 0.00 -8 0 24 0.23 0.00 -6 0 24 0.11 0.00 -4 0 24 0.83 0.00 -2 0 24 0.16 0.00 0 0 24 0.41 0.00 2 0 24 -0.39 0.00 -9 1 24 0.03 0.00 -8 1 24 -0.22 0.00 -7 1 24 0.56 0.00 -6 1 24 -0.11 0.00 -5 1 24 0.40 0.00 -4 1 24 -0.87 0.00 -3 1 24 0.09 0.00 -2 1 24 -0.22 0.00 -1 1 24 1.07 0.00 0 1 24 -0.27 0.00 1 1 24 -0.28 0.00 2 1 24 0.09 0.00 3 1 24 0.70 0.00 -9 2 24 0.01 0.00 -8 2 24 0.44 0.00 -7 2 24 -0.50 0.00 -6 2 24 0.24 0.00 -5 2 24 0.06 0.00 -4 2 24 -0.15 0.00 -3 2 24 -1.06 0.00 -2 2 24 0.58 0.00 -1 2 24 -0.47 0.00 0 2 24 -0.03 0.00 1 2 24 -1.32 0.00 2 2 24 0.68 0.00 3 2 24 0.10 0.00 -8 3 24 -0.12 0.00 -7 3 24 0.09 0.00 -6 3 24 -0.45 0.00 -5 3 24 -1.17 0.00 -4 3 24 -0.54 0.00 -3 3 24 0.45 0.00 -2 3 24 -0.53 0.00 -1 3 24 0.77 0.00 0 3 24 -0.63 0.00 1 3 24 1.02 0.00 2 3 24 0.27 0.00 -8 4 24 0.40 0.00 -7 4 24 -0.27 0.00 -6 4 24 -0.34 0.00 -5 4 24 -0.33 0.00 -4 4 24 -1.47 0.00 -3 4 24 -0.75 0.00 -2 4 24 0.04 0.00 -1 4 24 -0.78 0.00 0 4 24 0.54 0.00 1 4 24 -0.06 0.00 2 4 24 1.33 0.00 -8 5 24 -0.24 0.00 -7 5 24 -0.51 0.00 -6 5 24 -0.87 0.00 -5 5 24 -1.97 0.00 -4 5 24 0.25 0.00 -3 5 24 -0.15 0.00 -2 5 24 -0.53 0.00 -1 5 24 -0.45 0.00 0 5 24 0.25 0.00 1 5 24 0.91 0.00 2 5 24 -0.39 0.00 -7 6 24 -0.58 0.00 -6 6 24 -0.59 0.00 -5 6 24 -0.11 0.00 -4 6 24 -1.38 0.00 -3 6 24 -0.12 0.00 -2 6 24 -0.28 0.00 -1 6 24 -0.19 0.00 0 6 24 0.28 0.00 1 6 24 0.00 0.00 -7 7 24 -0.45 0.00 -6 7 24 -0.71 0.00 -5 7 24 -0.95 0.00 -4 7 24 1.12 0.00 -3 7 24 0.08 0.00 -2 7 24 -1.02 0.00 -1 7 24 -0.57 0.00 0 7 24 0.21 0.00 1 7 24 0.43 0.00 -6 8 24 -0.11 0.00 -5 8 24 0.30 0.00 -4 8 24 -0.79 0.00 -3 8 24 0.30 0.00 -2 8 24 -0.24 0.00 -1 8 24 -0.24 0.00 0 8 24 0.28 0.00 -4 9 24 0.72 0.00 -3 9 24 -0.95 0.00 -2 9 24 -0.51 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 230318) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.500 799 118 ' ' 2 0.500 0.500 1.000 797 118 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 1 3.922 -1 1 1 3.879 0 1 2 4.459 -1 3 2 7.659 -2 2 3 8.696 0 0 4 7.927 -1 0 5 9.811 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 190713CHY03_0m_a.res in P2(1)/n CELL 12.9263 18.6784 19.8163 90.00 100.99 90.00 SPGR P21/n # Solvent Accessible Volume = 1592 # Electrons Found in S.A.V. = 236 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.890 0.876 0.104 ! 4.34 eA-3 C102 0.719 0.467 0.395 ! 3.90 eA-3 C103 0.654 0.504 0.340 ! 3.77 eA-3 C104 0.700 0.486 0.370 ! 3.74 eA-3 C105 0.705 0.401 0.415 ! 3.62 eA-3 C106 0.452 0.499 0.039 ! 3.32 eA-3 C107 0.535 0.400 0.335 ! 3.27 eA-3 C108 0.952 0.970 0.182 ! 3.21 eA-3 C109 0.223 0.626 0.535 ! 2.78 eA-3 C110 0.862 0.962 0.437 ! 2.42 eA-3 C111 0.949 0.983 0.478 ! 2.22 eA-3 C112 0.515 0.469 0.077 ! 1.83 eA-3 C113 0.109 0.019 0.476 ! 1.80 eA-3 Q114 0.754 0.616 0.548 ! 0.70 eA-3 Q115 0.042 0.511 0.251 ! 0.60 eA-3 Q116 0.127 0.561 0.807 ! 0.60 eA-3 Q117 0.208 0.074 0.162 ! 0.58 eA-3 Q118 0.439 0.883 0.234 ! 0.54 eA-3 Q119 0.954 0.673 0.124 ! 0.54 eA-3 Q120 0.125 0.584 0.299 ! 0.53 eA-3 Q121 0.768 0.386 0.284 ! 0.51 eA-3 Q122 0.655 0.019 0.091 ! 0.50 eA-3 ) ; _shelx_fab_checksum 17956 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Fe1 Fe 0.56451(3) 0.73515(2) 0.38191(2) 0.03585(15) Uani 1 1 d . . . . . N1 N 0.64440(19) 0.76689(12) 0.31250(12) 0.0371(6) Uani 1 1 d . . . . . N2 N 0.52581(19) 0.83227(13) 0.40660(12) 0.0371(6) Uani 1 1 d . . . . . O1 O 0.63762(15) 0.67032(10) 0.45639(10) 0.0386(5) Uani 1 1 d . . . . . O2 O 0.45659(15) 0.65795(10) 0.37433(9) 0.0380(5) Uani 1 1 d . . . . . C1 C 0.4489(2) 0.49662(14) 0.47761(12) 0.0292(6) Uani 1 1 d . . . . . C2 C 0.4137(2) 0.54843(14) 0.42682(13) 0.0306(6) Uani 1 1 d . . . . . C3 C 0.3148(2) 0.54104(15) 0.38362(13) 0.0344(6) Uani 1 1 d . . . . . H3 H 0.292349 0.576243 0.349355 0.041 Uiso 1 1 calc R U . . . C4 C 0.2487(2) 0.48349(15) 0.38963(14) 0.0357(6) Uani 1 1 d . . . . . C5 C 0.2847(2) 0.43268(15) 0.44006(13) 0.0356(6) Uani 1 1 d . . . . . H5 H 0.240891 0.392966 0.445195 0.043 Uiso 1 1 calc R U . . . C6 C 0.3831(2) 0.43830(14) 0.48329(13) 0.0306(6) Uani 1 1 d . . . . . C7 C 0.4816(2) 0.60846(14) 0.42030(13) 0.0313(6) Uani 1 1 d . . . . . C8 C 0.5813(2) 0.61512(14) 0.46486(13) 0.0323(6) Uani 1 1 d . . . . . C9 C 0.1389(2) 0.47417(17) 0.34473(16) 0.0456(8) Uani 1 1 d . . . . . C10 C 0.1188(3) 0.5282(2) 0.28527(19) 0.0667(11) Uani 1 1 d . . . . . H10A H 0.049150 0.519460 0.256919 0.100 Uiso 1 1 calc R U . . . H10B H 0.172920 0.522582 0.257083 0.100 Uiso 1 1 calc R U . . . H10C H 0.121641 0.576897 0.303833 0.100 Uiso 1 1 calc R U . . . C11 C 0.1286(3) 0.3984(2) 0.3147(2) 0.0720(12) Uani 1 1 d . . . . . H11A H 0.137021 0.363404 0.352162 0.108 Uiso 1 1 calc R U . . . H11B H 0.183252 0.390682 0.287312 0.108 Uiso 1 1 calc R U . . . H11C H 0.058944 0.392699 0.285355 0.108 Uiso 1 1 calc R U . . . C12 C 0.0558(3) 0.4841(3) 0.3888(2) 0.0800(13) Uani 1 1 d . . . . . H12A H 0.066216 0.448230 0.425574 0.120 Uiso 1 1 calc R U . . . H12B H -0.014391 0.478192 0.360229 0.120 Uiso 1 1 calc R U . . . H12C H 0.062118 0.532137 0.408941 0.120 Uiso 1 1 calc R U . . . C13 C 0.6925(3) 0.71077(17) 0.27938(16) 0.0444(8) Uani 1 1 d . . . . . C14 C 0.6338(3) 0.67727(19) 0.22153(17) 0.0556(9) Uani 1 1 d . . . . . C15 C 0.6811(4) 0.6206(2) 0.1930(2) 0.0732(12) Uani 1 1 d . . . . . H15 H 0.643351 0.597008 0.153370 0.088 Uiso 1 1 calc R U . . . C16 C 0.7810(4) 0.5982(2) 0.2211(2) 0.0795(14) Uani 1 1 d . . . . . H16 H 0.810936 0.558775 0.201447 0.095 Uiso 1 1 calc R U . . . C17 C 0.8382(4) 0.6322(2) 0.2774(2) 0.0741(12) Uani 1 1 d . . . . . H17 H 0.908221 0.617059 0.295374 0.089 Uiso 1 1 calc R U . . . C18 C 0.7950(3) 0.68865(19) 0.3084(2) 0.0572(9) Uani 1 1 d . . . . . C19 C 0.5223(4) 0.7001(2) 0.19028(18) 0.0732(12) Uani 1 1 d . . . . . H19 H 0.506343 0.744402 0.214757 0.088 Uiso 1 1 calc R U . . . C20 C 0.5094(5) 0.7184(3) 0.1138(2) 0.1096(19) Uani 1 1 d . . . . . H20A H 0.529027 0.676784 0.088828 0.164 Uiso 1 1 calc R U . . . H20B H 0.555056 0.758896 0.108000 0.164 Uiso 1 1 calc R U . . . H20C H 0.435812 0.731112 0.095587 0.164 Uiso 1 1 calc R U . . . C21 C 0.4441(4) 0.6435(3) 0.2015(2) 0.0977(16) Uani 1 1 d . . . . . H21A H 0.452214 0.601319 0.173526 0.147 Uiso 1 1 calc R U . . . H21B H 0.372382 0.662365 0.188048 0.147 Uiso 1 1 calc R U . . . H21C H 0.456885 0.629979 0.250155 0.147 Uiso 1 1 calc R U . . . C22 C 0.8593(3) 0.7240(2) 0.3719(3) 0.0805(13) Uani 1 1 d . . . . . H22 H 0.814747 0.762307 0.386996 0.097 Uiso 1 1 calc R U . . . C23 C 0.8891(4) 0.6713(3) 0.4315(3) 0.0971(16) Uani 1 1 d . . . . . H23A H 0.825139 0.648959 0.441563 0.146 Uiso 1 1 calc R U . . . H23B H 0.925644 0.696961 0.472311 0.146 Uiso 1 1 calc R U . . . H23C H 0.935613 0.634248 0.418897 0.146 Uiso 1 1 calc R U . . . C24 C 0.9589(5) 0.7606(4) 0.3539(4) 0.142(3) Uani 1 1 d . . . . . H24A H 1.004317 0.724218 0.338997 0.214 Uiso 1 1 calc R U . . . H24B H 0.997651 0.785268 0.394668 0.214 Uiso 1 1 calc R U . . . H24C H 0.937403 0.795350 0.316865 0.214 Uiso 1 1 calc R U . . . C25 C 0.7166(3) 0.8531(2) 0.2392(2) 0.0679(11) Uani 1 1 d . . . . . H25A H 0.787982 0.833218 0.250432 0.102 Uiso 1 1 calc R U . . . H25B H 0.720544 0.905176 0.234515 0.102 Uiso 1 1 calc R U . . . H25C H 0.679381 0.832417 0.195870 0.102 Uiso 1 1 calc R U . . . C26 C 0.6576(2) 0.83512(17) 0.29619(16) 0.0429(7) Uani 1 1 d . . . . . C27 C 0.6169(2) 0.89238(16) 0.32867(15) 0.0421(7) Uani 1 1 d . . . . . H27 H 0.632909 0.938530 0.313304 0.051 Uiso 1 1 calc R U . . . C28 C 0.5569(2) 0.89220(15) 0.37986(14) 0.0390(7) Uani 1 1 d . . . . . C29 C 0.5234(3) 0.96364(17) 0.40308(18) 0.0554(9) Uani 1 1 d . . . . . H29A H 0.450865 0.973719 0.379967 0.083 Uiso 1 1 calc R U . . . H29B H 0.570309 1.000992 0.391476 0.083 Uiso 1 1 calc R U . . . H29C H 0.527171 0.962840 0.452936 0.083 Uiso 1 1 calc R U . . . C30 C 0.4574(3) 0.83550(16) 0.45589(15) 0.0429(7) Uani 1 1 d . . . . . C31 C 0.5009(3) 0.82943(17) 0.52589(16) 0.0502(8) Uani 1 1 d . . . . . C32 C 0.4307(4) 0.8309(2) 0.57262(19) 0.0682(11) Uani 1 1 d . . . . . H32 H 0.457692 0.827432 0.620571 0.082 Uiso 1 1 calc R U . . . C33 C 0.3245(4) 0.8374(3) 0.5495(2) 0.0829(13) Uani 1 1 d . . . . . H33 H 0.278752 0.838924 0.581724 0.100 Uiso 1 1 calc R U . . . C34 C 0.2833(3) 0.8416(3) 0.4810(2) 0.0783(12) Uani 1 1 d . . . . . H34 H 0.209176 0.845092 0.466021 0.094 Uiso 1 1 calc R U . . . C35 C 0.3487(3) 0.8408(2) 0.43250(18) 0.0568(9) Uani 1 1 d . . . . . C36 C 0.6179(3) 0.82267(18) 0.55209(17) 0.0562(9) Uani 1 1 d . . . . . H36 H 0.650877 0.810858 0.511745 0.067 Uiso 1 1 calc R U . . . C37 C 0.6660(4) 0.8936(2) 0.5820(2) 0.0852(14) Uani 1 1 d . . . . . H37A H 0.642363 0.932461 0.549482 0.128 Uiso 1 1 calc R U . . . H37B H 0.742996 0.890295 0.590104 0.128 Uiso 1 1 calc R U . . . H37C H 0.643225 0.903343 0.625539 0.128 Uiso 1 1 calc R U . . . C38 C 0.6465(4) 0.7624(2) 0.6045(2) 0.0784(13) Uani 1 1 d . . . . . H38A H 0.620384 0.774235 0.646472 0.118 Uiso 1 1 calc R U . . . H38B H 0.723237 0.756823 0.615505 0.118 Uiso 1 1 calc R U . . . H38C H 0.614175 0.717627 0.585209 0.118 Uiso 1 1 calc R U . . . C39 C 0.2995(3) 0.8448(2) 0.3563(2) 0.0686(11) Uani 1 1 d . . . . . H39 H 0.357240 0.855122 0.330588 0.082 Uiso 1 1 calc R U . . . C40 C 0.2182(4) 0.9043(3) 0.3399(3) 0.0902(14) Uani 1 1 d . . . . . H40A H 0.197320 0.909484 0.289970 0.135 Uiso 1 1 calc R U . . . H40B H 0.248725 0.949429 0.359774 0.135 Uiso 1 1 calc R U . . . H40C H 0.156200 0.892438 0.359490 0.135 Uiso 1 1 calc R U . . . C41 C 0.2501(4) 0.7734(3) 0.3306(3) 0.0980(17) Uani 1 1 d . . . . . H41A H 0.196989 0.760052 0.357632 0.147 Uiso 1 1 calc R U . . . H41B H 0.304958 0.736524 0.335702 0.147 Uiso 1 1 calc R U . . . H41C H 0.216725 0.777780 0.282093 0.147 Uiso 1 1 calc R U . . . 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 Fe1 0.0417(3) 0.0276(2) 0.0409(2) 0.00689(18) 0.01460(19) -0.00026(19) N1 0.0383(14) 0.0308(13) 0.0452(13) 0.0072(11) 0.0158(11) 0.0038(11) N2 0.0373(14) 0.0350(14) 0.0404(13) 0.0018(10) 0.0113(11) 0.0016(11) O1 0.0377(12) 0.0318(11) 0.0459(11) 0.0068(8) 0.0067(9) -0.0057(9) O2 0.0405(12) 0.0347(11) 0.0385(10) 0.0111(8) 0.0069(9) -0.0009(9) C1 0.0310(15) 0.0290(14) 0.0282(13) -0.0003(11) 0.0072(11) 0.0013(12) C2 0.0315(16) 0.0304(15) 0.0313(13) 0.0000(11) 0.0096(11) 0.0005(12) C3 0.0368(17) 0.0314(15) 0.0338(14) 0.0012(11) 0.0035(12) 0.0001(13) C4 0.0359(17) 0.0330(16) 0.0370(15) -0.0017(12) 0.0041(12) 0.0009(13) C5 0.0356(17) 0.0321(15) 0.0387(15) -0.0005(12) 0.0063(13) -0.0040(13) C6 0.0327(16) 0.0286(15) 0.0308(13) 0.0002(11) 0.0070(11) 0.0005(12) C7 0.0341(16) 0.0293(15) 0.0314(13) 0.0029(11) 0.0088(12) 0.0008(12) C8 0.0350(16) 0.0279(15) 0.0356(14) 0.0015(11) 0.0105(12) 0.0003(12) C9 0.0349(18) 0.0452(18) 0.0521(18) 0.0037(14) -0.0036(14) -0.0036(14) C10 0.057(2) 0.066(2) 0.065(2) 0.0171(19) -0.0184(18) -0.0055(19) C11 0.071(3) 0.055(2) 0.074(2) -0.0093(19) -0.025(2) -0.011(2) C12 0.036(2) 0.120(4) 0.082(3) 0.006(3) 0.0043(19) 0.005(2) C13 0.050(2) 0.0394(17) 0.0495(18) 0.0089(14) 0.0250(15) 0.0043(15) C14 0.073(3) 0.053(2) 0.0463(18) 0.0053(16) 0.0232(18) 0.0093(18) C15 0.109(4) 0.063(3) 0.055(2) -0.0047(19) 0.032(2) 0.014(3) C16 0.116(4) 0.056(3) 0.081(3) 0.005(2) 0.057(3) 0.034(3) C17 0.073(3) 0.068(3) 0.092(3) 0.009(2) 0.040(2) 0.027(2) C18 0.052(2) 0.049(2) 0.077(2) 0.0073(18) 0.0296(19) 0.0104(17) C19 0.087(3) 0.080(3) 0.048(2) -0.0079(19) 0.002(2) 0.012(3) C20 0.137(5) 0.120(5) 0.062(3) 0.021(3) -0.005(3) 0.019(4) C21 0.084(3) 0.146(5) 0.057(2) -0.005(3) 0.000(2) 0.002(3) C22 0.041(2) 0.079(3) 0.116(4) -0.016(3) 0.001(2) 0.011(2) C23 0.068(3) 0.125(5) 0.093(3) -0.004(3) 0.005(3) 0.015(3) C24 0.069(4) 0.142(6) 0.206(7) 0.022(5) 0.002(4) -0.032(4) C25 0.079(3) 0.057(2) 0.080(3) 0.0211(19) 0.046(2) 0.002(2) C26 0.0388(18) 0.0415(18) 0.0512(17) 0.0129(14) 0.0154(14) -0.0006(14) C27 0.0446(19) 0.0291(16) 0.0532(18) 0.0117(13) 0.0111(15) -0.0031(13) C28 0.0412(18) 0.0290(16) 0.0452(16) 0.0029(13) 0.0040(13) 0.0033(13) C29 0.070(2) 0.0326(18) 0.064(2) -0.0002(15) 0.0135(18) 0.0051(16) C30 0.049(2) 0.0378(17) 0.0454(17) -0.0003(13) 0.0171(14) 0.0052(14) C31 0.062(2) 0.0438(19) 0.0469(18) -0.0037(14) 0.0165(16) 0.0053(16) C32 0.096(3) 0.064(3) 0.051(2) -0.0040(17) 0.030(2) 0.007(2) C33 0.081(3) 0.096(3) 0.086(3) -0.004(3) 0.053(3) 0.006(3) C34 0.058(3) 0.101(3) 0.084(3) -0.010(2) 0.036(2) 0.001(2) C35 0.045(2) 0.064(2) 0.066(2) -0.0071(17) 0.0215(17) 0.0034(17) C36 0.072(3) 0.049(2) 0.0454(18) -0.0034(15) 0.0046(17) 0.0094(18) C37 0.085(3) 0.055(3) 0.103(3) 0.000(2) -0.015(3) 0.007(2) C38 0.108(4) 0.055(2) 0.063(2) 0.0023(19) -0.005(2) 0.018(2) C39 0.038(2) 0.098(3) 0.068(2) -0.009(2) 0.0063(17) 0.010(2) C40 0.063(3) 0.103(4) 0.103(3) 0.002(3) 0.010(2) 0.023(3) C41 0.069(3) 0.105(4) 0.106(4) -0.030(3) -0.019(3) 0.019(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 '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 N1 Fe1 N2 95.08(10) . . ? N1 Fe1 O2 128.34(9) . . ? N2 Fe1 O2 118.58(9) . . ? N1 Fe1 O1 117.52(9) . . ? N2 Fe1 O1 118.75(9) . . ? O2 Fe1 O1 80.97(8) . . ? C26 N1 C13 120.0(2) . . ? C26 N1 Fe1 124.6(2) . . ? C13 N1 Fe1 115.48(18) . . ? C28 N2 C30 120.4(2) . . ? C28 N2 Fe1 124.4(2) . . ? C30 N2 Fe1 115.20(18) . . ? C8 O1 Fe1 112.35(17) . . ? C7 O2 Fe1 112.74(17) . . ? C6 C1 C2 118.3(2) . . ? C6 C1 C1 121.0(3) . 3_666 ? C2 C1 C1 120.7(3) . 3_666 ? C3 C2 C1 120.1(2) . . ? C3 C2 C7 121.3(2) . . ? C1 C2 C7 118.6(2) . . ? C4 C3 C2 121.8(2) . . ? C4 C3 H3 119.1 . . ? C2 C3 H3 119.1 . . ? C5 C4 C3 117.4(3) . . ? C5 C4 C9 119.0(3) . . ? C3 C4 C9 123.6(3) . . ? C4 C5 C6 122.0(3) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? C5 C6 C1 120.4(2) . . ? C5 C6 C8 121.0(2) . 3_666 ? C1 C6 C8 118.6(2) . 3_666 ? O2 C7 C8 116.7(2) . . ? O2 C7 C2 122.9(2) . . ? C8 C7 C2 120.4(2) . . ? O1 C8 C7 117.1(2) . . ? O1 C8 C6 122.2(2) . 3_666 ? C7 C8 C6 120.6(2) . 3_666 ? C12 C9 C4 109.3(3) . . ? C12 C9 C10 109.1(3) . . ? C4 C9 C10 111.9(3) . . ? C12 C9 C11 108.5(3) . . ? C4 C9 C11 109.4(3) . . ? C10 C9 C11 108.6(3) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C18 121.8(3) . . ? C14 C13 N1 119.1(3) . . ? C18 C13 N1 119.0(3) . . ? C15 C14 C13 117.5(4) . . ? C15 C14 C19 120.2(4) . . ? C13 C14 C19 122.3(3) . . ? C16 C15 C14 121.2(4) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C17 C16 C15 120.7(4) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C18 120.7(4) . . ? C16 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? C17 C18 C13 118.1(4) . . ? C17 C18 C22 119.5(4) . . ? C13 C18 C22 122.4(3) . . ? C21 C19 C14 110.7(4) . . ? C21 C19 C20 110.6(4) . . ? C14 C19 C20 112.5(4) . . ? C21 C19 H19 107.6 . . ? C14 C19 H19 107.6 . . ? C20 C19 H19 107.6 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C18 C22 C23 112.2(4) . . ? C18 C22 C24 110.3(5) . . ? C23 C22 C24 111.2(4) . . ? C18 C22 H22 107.6 . . ? C23 C22 H22 107.6 . . ? C24 C22 H22 107.6 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C26 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N1 C26 C27 122.8(3) . . ? N1 C26 C25 119.8(3) . . ? C27 C26 C25 117.4(3) . . ? C28 C27 C26 130.1(3) . . ? C28 C27 H27 115.0 . . ? C26 C27 H27 115.0 . . ? N2 C28 C27 123.0(3) . . ? N2 C28 C29 119.9(3) . . ? C27 C28 C29 117.1(3) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C35 C30 C31 121.6(3) . . ? C35 C30 N2 119.2(3) . . ? C31 C30 N2 119.2(3) . . ? C30 C31 C32 117.5(3) . . ? C30 C31 C36 122.4(3) . . ? C32 C31 C36 120.2(3) . . ? C33 C32 C31 120.7(4) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C34 C33 C32 121.0(4) . . ? C34 C33 H33 119.5 . . ? C32 C33 H33 119.5 . . ? C33 C34 C35 120.8(4) . . ? C33 C34 H34 119.6 . . ? C35 C34 H34 119.6 . . ? C30 C35 C34 118.4(3) . . ? C30 C35 C39 122.4(3) . . ? C34 C35 C39 119.2(3) . . ? C31 C36 C38 113.1(3) . . ? C31 C36 C37 111.5(3) . . ? C38 C36 C37 110.2(3) . . ? C31 C36 H36 107.2 . . ? C38 C36 H36 107.2 . . ? C37 C36 H36 107.2 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 C41 109.9(4) . . ? C40 C39 C35 112.9(3) . . ? C41 C39 C35 110.9(4) . . ? C40 C39 H39 107.7 . . ? C41 C39 H39 107.7 . . ? C35 C39 H39 107.7 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? 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 Fe1 N1 1.963(2) . ? Fe1 N2 1.968(2) . ? Fe1 O2 1.992(2) . ? Fe1 O1 2.0014(19) . ? N1 C26 1.334(4) . ? N1 C13 1.439(4) . ? N2 C28 1.333(4) . ? N2 C30 1.438(4) . ? O1 C8 1.291(3) . ? O2 C7 1.295(3) . ? C1 C6 1.400(4) . ? C1 C2 1.408(4) . ? C1 C1 1.449(5) 3_666 ? C2 C3 1.403(4) . ? C2 C7 1.445(4) . ? C3 C4 1.393(4) . ? C3 H3 0.9500 . ? C4 C5 1.392(4) . ? C4 C9 1.534(4) . ? C5 C6 1.396(4) . ? C5 H5 0.9500 . ? C6 C8 1.443(4) 3_666 ? C7 C8 1.422(4) . ? C9 C12 1.518(5) . ? C9 C10 1.535(4) . ? C9 C11 1.531(5) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.396(5) . ? C13 C18 1.403(5) . ? C14 C15 1.395(5) . ? C14 C19 1.518(5) . ? C15 C16 1.371(6) . ? C15 H15 0.9500 . ? C16 C17 1.370(6) . ? C16 H16 0.9500 . ? C17 C18 1.390(5) . ? C17 H17 0.9500 . ? C18 C22 1.521(6) . ? C19 C21 1.509(7) . ? C19 C20 1.531(5) . ? C19 H19 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.530(7) . ? C22 C24 1.557(7) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.515(4) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.401(4) . ? C27 C28 1.390(4) . ? C27 H27 0.9500 . ? C28 C29 1.502(4) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C35 1.397(5) . ? C30 C31 1.398(4) . ? C31 C32 1.414(5) . ? C31 C36 1.508(5) . ? C32 C33 1.367(6) . ? C32 H32 0.9500 . ? C33 C34 1.364(6) . ? C33 H33 0.9500 . ? C34 C35 1.395(5) . ? C34 H34 0.9500 . ? C35 C39 1.524(5) . ? C36 C38 1.528(5) . ? C36 C37 1.534(5) . ? C36 H36 1.0000 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.521(6) . ? C39 C41 1.524(6) . ? C39 H39 1.0000 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ?