#------------------------------------------------------------------------------ #$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $ #$Revision: 294865 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708540.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_7708540 loop_ _publ_author_name 'Yu, Zong-Mei' 'Zhao, Sheng-Ze' 'Wang, Yu-Ting' 'Xu, Peng-Yu' 'Qin, Chun-Yan' 'Li, Yong-Hua' 'Zhou, Xin-Hui' 'Wang, Shi' _publ_section_title ; Anion-driven supramolecular modulation of spin-crossover properties in mononuclear iron(III) Schiff-base complexes. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d1dt02394b _journal_year 2021 _chemical_formula_sum 'C20 H21 F2 Fe N5 O5' _chemical_formula_weight 505.26 _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 mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-07-19 deposited with the CCDC. 2021-10-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 110.931(5) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.433(4) _cell_length_b 13.214(3) _cell_length_c 18.843(4) _cell_measurement_reflns_used 10083 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 27.87 _cell_measurement_theta_min 2.46 _cell_volume 4286.8(16) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0430 _diffrn_reflns_av_unetI/netI 0.0442 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 32658 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.877 _diffrn_reflns_theta_min 2.468 _exptl_absorpt_coefficient_mu 0.765 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.566 _exptl_crystal_description needle _exptl_crystal_F_000 2080 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.120 _exptl_transmission_factor_max 0.912 _exptl_transmission_factor_min 0.898 _refine_diff_density_max 1.014 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 611 _refine_ls_number_reflns 10083 _refine_ls_number_restraints 13 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0932 _refine_ls_R_factor_gt 0.0620 _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^)+(0.0624P)^2^+8.0984P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1455 _refine_ls_wR_factor_ref 0.1665 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7162 _reflns_number_total 10083 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02394b2.cif _cod_data_source_block 1111_CCDC1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 2024-09-23 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C40 H42 F4 Fe2 N10 O10' _cod_original_formula_weight 1010.53 _cod_original_formula_units_Z 4 _cod_original_cell_volume 4286.7(17) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7708540 _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 0.901 _shelx_estimated_absorpt_t_max 0.914 _shelx_res_file ; 1111.res created by SHELXL-2014/7 TITL 1111 REM Yadorkari-X generated CELL 0.71073 18.4327 13.2140 18.8431 90.0000 110.9310 90.0000 ZERR 4.0 0.0040 0.0030 0.0042 0.0000 0.0048 0.0000 LATT 1 SYMM 0.50000-X, 0.50000+Y, 0.50000-Z REM SPGR P21/n monoclinic SFAC C H N O F Fe UNIT 160 168 40 40 16 8 TEMP 24.9 L.S. 14 FMAP 2 PLAN -5 ACTA BOND$H bond $H size 0.12 0.13 0.14 DFIX 1.50 0.01 C32 C33 ISOR 0.005 C32 C33 WGHT 0.062400 8.098400 FVAR 0.11759 FE1 6 0.187941 0.815671 0.228451 11.00000 0.03504 0.03500 = 0.03033 0.00027 0.00413 0.00136 O1 4 0.198780 0.852253 0.329719 11.00000 0.03929 0.06339 = 0.03798 -0.01042 0.00846 -0.00132 C1 1 0.262596 0.873248 0.388032 11.00000 0.04062 0.03731 = 0.03336 0.00203 0.00528 0.00110 C2 1 0.255745 0.925926 0.450079 11.00000 0.04965 0.05948 = 0.04282 -0.00502 0.01371 0.00832 AFIX 43 H1 2 0.206700 0.940942 0.450742 11.00000 -1.20000 AFIX 0 C3 1 0.321047 0.955748 0.510211 11.00000 0.06212 0.05943 = 0.03633 -0.00891 0.00651 0.01051 AFIX 43 H2 2 0.316239 0.991586 0.550780 11.00000 -1.20000 AFIX 0 C4 1 0.393077 0.931613 0.509067 11.00000 0.05250 0.04551 = 0.03766 -0.00314 -0.00561 0.00839 F1 5 0.457067 0.964214 0.567963 11.00000 0.05965 0.08195 = 0.05389 -0.02175 -0.01377 0.00820 C5 1 0.402965 0.876280 0.452624 11.00000 0.04120 0.04219 = 0.04559 0.00003 0.00282 0.00733 AFIX 43 H3 2 0.452615 0.859092 0.454720 11.00000 -1.20000 AFIX 0 C6 1 0.337384 0.845061 0.390793 11.00000 0.04059 0.03550 = 0.03422 0.00258 0.00552 0.00208 C7 1 0.349943 0.778992 0.335601 11.00000 0.03861 0.04069 = 0.03889 0.00727 0.01055 0.00731 AFIX 43 H4 2 0.400677 0.758459 0.344397 11.00000 -1.20000 AFIX 0 N1 3 0.296836 0.746105 0.275241 11.00000 0.04511 0.03402 = 0.03276 0.00138 0.00991 0.00490 C8 1 0.317839 0.675853 0.224766 11.00000 0.04859 0.04691 = 0.04192 -0.00558 0.01704 0.00906 AFIX 23 H5 2 0.305631 0.606808 0.233959 11.00000 -1.20000 H6 2 0.373031 0.680117 0.234146 11.00000 -1.20000 AFIX 0 C9 1 0.271660 0.706007 0.143956 11.00000 0.04971 0.05558 = 0.03902 -0.00340 0.01903 0.00051 AFIX 23 H7 2 0.292360 0.768337 0.131653 11.00000 -1.20000 H8 2 0.275825 0.653752 0.109458 11.00000 -1.20000 AFIX 0 N2 3 0.189557 0.720443 0.134742 11.00000 0.05174 0.04083 = 0.02871 0.00021 0.00860 -0.00015 H9 2 0.165615 0.753249 0.097610 11.00000 0.05113 C10 1 0.144371 0.624485 0.128421 11.00000 0.05316 0.03997 = 0.04796 -0.00829 0.01461 -0.00920 C11 1 0.129244 0.604506 0.201061 11.00000 0.05295 0.03584 = 0.05214 0.00376 0.01212 -0.00192 AFIX 23 H10 2 0.088853 0.553825 0.191930 11.00000 -1.20000 H11 2 0.176064 0.578834 0.239692 11.00000 -1.20000 AFIX 0 N3 3 0.104980 0.698782 0.227702 11.00000 0.05271 0.04430 = 0.03123 0.00170 0.01139 -0.00451 H12 2 0.108974 0.693090 0.270749 11.00000 0.06474 C12 1 0.025275 0.731371 0.181065 11.00000 0.04194 0.05025 = 0.05325 -0.00565 0.01433 -0.00691 AFIX 23 H13 2 -0.012446 0.694865 0.196287 11.00000 -1.20000 H14 2 0.015030 0.717436 0.127818 11.00000 -1.20000 AFIX 0 C13 1 0.019132 0.843095 0.192999 11.00000 0.04133 0.05415 = 0.04938 -0.00858 0.01709 -0.00319 AFIX 23 H15 2 -0.030483 0.868775 0.159208 11.00000 -1.20000 H16 2 0.023691 0.856694 0.245007 11.00000 -1.20000 AFIX 0 N4 3 0.082886 0.891056 0.176421 11.00000 0.03956 0.03931 = 0.03797 -0.00774 0.00883 -0.00144 C14 1 0.068948 0.964884 0.128988 11.00000 0.04109 0.04082 = 0.04050 -0.00697 0.00608 0.00656 AFIX 43 H17 2 0.018336 0.989230 0.108847 11.00000 -1.20000 AFIX 0 C15 1 0.126714 1.012232 0.105087 11.00000 0.04653 0.03381 = 0.03615 -0.00349 0.00770 0.00229 C16 1 0.100530 1.082565 0.044524 11.00000 0.05502 0.04515 = 0.03920 -0.00054 0.00578 0.00652 AFIX 43 H18 2 0.048200 1.099458 0.023139 11.00000 -1.20000 AFIX 0 C17 1 0.153178 1.124901 0.018230 11.00000 0.07583 0.04302 = 0.03217 0.00269 0.01017 0.00278 F2 5 0.128209 1.191475 -0.040882 11.00000 0.10194 0.06688 = 0.04767 0.02147 0.01494 0.00718 C18 1 0.231399 1.104538 0.048736 11.00000 0.07034 0.05291 = 0.04334 -0.00083 0.02433 -0.00537 AFIX 43 H19 2 0.265835 1.135861 0.029730 11.00000 -1.20000 AFIX 0 C19 1 0.257773 1.036738 0.108079 11.00000 0.04917 0.04465 = 0.04031 -0.00453 0.01306 -0.00175 AFIX 43 H20 2 0.310633 1.022784 0.129309 11.00000 -1.20000 AFIX 0 C20 1 0.206812 0.988589 0.136974 11.00000 0.04605 0.03077 = 0.03354 -0.00599 0.00562 -0.00180 O2 4 0.235091 0.925547 0.194895 11.00000 0.03850 0.04160 = 0.04595 0.00600 0.00428 -0.00471 O3 4 0.323283 0.938082 0.750313 11.00000 0.07363 0.06139 = 0.03417 -0.00251 0.01006 -0.02308 C21 1 0.384393 0.997916 0.781300 11.00000 0.05300 0.04404 = 0.04194 0.00121 0.00797 -0.00294 C22 1 0.422714 1.037711 0.735687 11.00000 0.07420 0.07309 = 0.04932 0.00207 0.02073 -0.01272 AFIX 43 H21 2 0.405337 1.020847 0.684404 11.00000 -1.20000 AFIX 0 C23 1 0.485594 1.101306 0.764697 11.00000 0.06678 0.07975 = 0.08194 0.00489 0.03179 -0.01712 AFIX 43 H22 2 0.510487 1.127298 0.733567 11.00000 -1.20000 AFIX 0 C24 1 0.510813 1.125582 0.840517 11.00000 0.05519 0.07086 = 0.09032 -0.00921 0.01529 -0.01957 F3 5 0.573509 1.187607 0.869023 11.00000 0.07666 0.13037 = 0.12704 -0.03060 0.02619 -0.05694 C25 1 0.474525 1.091224 0.887110 11.00000 0.06165 0.06709 = 0.05570 -0.01274 0.00708 -0.01228 AFIX 43 H23 2 0.492129 1.110516 0.937918 11.00000 -1.20000 AFIX 0 C26 1 0.409871 1.026002 0.857987 11.00000 0.04864 0.04212 = 0.04244 -0.00289 0.00856 0.00064 C27 1 0.374053 0.989894 0.909031 11.00000 0.06228 0.04893 = 0.03597 -0.01288 0.00601 0.00169 AFIX 43 H24 2 0.393458 1.013989 0.958661 11.00000 -1.20000 AFIX 0 N5 3 0.317819 0.927516 0.892236 11.00000 0.06283 0.04925 = 0.03582 -0.00737 0.01938 -0.00005 C28 1 0.287542 0.894451 0.950775 11.00000 0.09915 0.07920 = 0.04888 -0.01869 0.04267 -0.00895 AFIX 23 H25 2 0.234382 0.917129 0.938354 11.00000 -1.20000 H26 2 0.318839 0.922020 0.999902 11.00000 -1.20000 AFIX 0 C29 1 0.291271 0.781730 0.952335 11.00000 0.11063 0.07837 = 0.04315 -0.00086 0.03541 -0.01959 AFIX 23 H27 2 0.345012 0.759732 0.970108 11.00000 -1.20000 H28 2 0.267373 0.755577 0.986842 11.00000 -1.20000 AFIX 0 N6 3 0.249884 0.742851 0.874911 11.00000 0.05765 0.05719 = 0.04921 -0.00199 0.02557 -0.00727 H29 2 0.202603 0.742364 0.860125 11.00000 0.07971 C30 1 0.274390 0.639850 0.863285 11.00000 0.07047 0.05049 = 0.07447 -0.00123 0.02635 -0.01289 AFIX 23 H30 2 0.235815 0.609487 0.818912 11.00000 -1.20000 H31 2 0.279330 0.597989 0.907056 11.00000 -1.20000 AFIX 0 C31 1 0.351206 0.646082 0.852355 11.00000 0.06832 0.04770 = 0.07650 0.00436 0.02300 0.00748 AFIX 23 H32 2 0.391506 0.665246 0.899809 11.00000 -1.20000 H33 2 0.364411 0.580367 0.837459 11.00000 -1.20000 AFIX 0 N7 3 0.347033 0.720668 0.793807 11.00000 0.05057 0.06517 = 0.05516 -0.00245 0.02189 0.00704 H34 2 0.384899 0.753120 0.799285 11.00000 0.08486 C32 1 0.322455 0.670580 0.718907 11.00000 0.12233 0.12874 = 0.08424 -0.01002 0.04462 0.06097 AFIX 23 H35 2 0.368778 0.653741 0.708278 11.00000 -1.20000 H36 2 0.297315 0.607360 0.722644 11.00000 -1.20000 AFIX 0 C33 1 0.272622 0.723975 0.656881 11.00000 0.08180 0.11084 = 0.07766 -0.04183 0.01703 0.03090 AFIX 23 H37 2 0.244696 0.676988 0.616902 11.00000 -1.20000 H38 2 0.302606 0.768842 0.637202 11.00000 -1.20000 AFIX 0 N8 3 0.217545 0.782862 0.679215 11.00000 0.04195 0.08249 = 0.05790 -0.03747 0.00726 0.00945 C34 1 0.151456 0.802511 0.628744 11.00000 0.04815 0.07660 = 0.05193 -0.03064 0.00782 0.00090 AFIX 43 H39 2 0.141135 0.776856 0.580156 11.00000 -1.20000 AFIX 0 C35 1 0.091841 0.861484 0.641672 11.00000 0.03882 0.05269 = 0.05469 -0.01542 0.01114 0.00046 C36 1 0.022365 0.875947 0.579895 11.00000 0.05283 0.09503 = 0.05641 -0.03284 -0.00005 0.01071 AFIX 43 H40 2 0.016776 0.851052 0.532061 11.00000 -1.20000 AFIX 0 C37 1 -0.036335 0.926674 0.591043 11.00000 0.04688 0.08576 = 0.07262 -0.02698 -0.00627 0.01417 F4 5 -0.104102 0.942417 0.530515 11.00000 0.06665 0.18364 = 0.09618 -0.06133 -0.02619 0.05337 C38 1 -0.032702 0.961835 0.660633 11.00000 0.04276 0.06149 = 0.07906 -0.01977 0.01680 0.00488 AFIX 43 H41 2 -0.074989 0.994390 0.666397 11.00000 -1.20000 AFIX 0 C39 1 0.034962 0.947820 0.721718 11.00000 0.04777 0.04993 = 0.06036 -0.01274 0.02150 -0.00089 AFIX 43 H42 2 0.037996 0.969780 0.769588 11.00000 -1.20000 AFIX 0 C40 1 0.099536 0.900884 0.712958 11.00000 0.03692 0.03756 = 0.04693 -0.00619 0.01072 -0.00399 O4 4 0.165136 0.896864 0.771976 11.00000 0.04928 0.06882 = 0.04522 -0.01480 0.01156 0.01104 FE2 6 0.267068 0.846209 0.789992 11.00000 0.04002 0.04211 = 0.03458 -0.00698 0.01089 -0.00111 N9 3 0.079404 0.778630 0.938470 11.00000 0.05072 0.07330 = 0.05026 0.00123 0.01586 -0.00171 O5 4 0.074352 0.810069 0.995990 11.00000 0.16837 0.15844 = 0.05878 -0.01330 0.00497 0.10132 O6 4 0.037810 0.810891 0.877136 11.00000 0.13210 0.17768 = 0.06156 0.02839 0.00846 0.01806 O7 4 0.121972 0.709053 0.943338 11.00000 0.19212 0.16199 = 0.14151 0.03499 0.10160 0.09091 N10 3 0.538785 0.814623 0.905307 11.00000 0.06274 0.07777 = 0.05754 -0.00668 0.02061 -0.00793 O8 4 0.495418 0.802965 0.940707 11.00000 0.13997 0.12368 = 0.08333 0.00165 0.06572 -0.01587 O9 4 0.514421 0.793090 0.838597 11.00000 0.11044 0.16981 = 0.05904 -0.01446 0.03536 0.02217 O10 4 0.599310 0.852824 0.937410 11.00000 0.07106 0.22165 = 0.28157 -0.11964 0.04695 -0.05317 HKLF 4 REM 1111 REM R1 = 0.0620 for 7162 Fo > 4sig(Fo) and 0.0932 for all 10083 data REM 611 parameters refined using 13 restraints END WGHT 0.0625 8.0986 REM Highest difference peak 1.014, deepest hole -0.635, 1-sigma level 0.075 Q1 1 0.2592 0.6717 0.6819 11.00000 0.05 1.01 Q2 1 0.3514 0.7257 0.7223 11.00000 0.05 1.00 Q3 1 0.1742 0.5664 0.1179 11.00000 0.05 0.64 Q4 1 0.0962 0.6253 0.0844 11.00000 0.05 0.61 Q5 1 0.1457 0.7959 0.9779 11.00000 0.05 0.55 ; _shelx_res_checksum 58310 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 0.18794(3) 0.81567(4) 0.22845(3) 0.03551(14) Uani 1 1 d . . . . . O1 O 0.19878(15) 0.8523(2) 0.32972(14) 0.0483(6) Uani 1 1 d . . . . . C1 C 0.2626(2) 0.8732(3) 0.38803(18) 0.0393(7) Uani 1 1 d . . . . . C2 C 0.2557(2) 0.9259(3) 0.4501(2) 0.0514(9) Uani 1 1 d . . . . . H1 H 0.2067 0.9409 0.4507 0.062 Uiso 1 1 calc R U . . . C3 C 0.3210(3) 0.9557(3) 0.5102(2) 0.0557(10) Uani 1 1 d . . . . . H2 H 0.3162 0.9916 0.5508 0.067 Uiso 1 1 calc R U . . . C4 C 0.3931(2) 0.9316(3) 0.5091(2) 0.0512(10) Uani 1 1 d . . . . . F1 F 0.45707(15) 0.9642(2) 0.56796(14) 0.0745(8) Uani 1 1 d . . . . . C5 C 0.4030(2) 0.8763(3) 0.4526(2) 0.0465(9) Uani 1 1 d . . . . . H3 H 0.4526 0.8591 0.4547 0.056 Uiso 1 1 calc R U . . . C6 C 0.3374(2) 0.8451(3) 0.39079(19) 0.0389(7) Uani 1 1 d . . . . . C7 C 0.3499(2) 0.7790(3) 0.33560(19) 0.0403(8) Uani 1 1 d . . . . . H4 H 0.4007 0.7585 0.3444 0.048 Uiso 1 1 calc R U . . . N1 N 0.29684(17) 0.7461(2) 0.27524(15) 0.0384(6) Uani 1 1 d . . . . . C8 C 0.3178(2) 0.6759(3) 0.2248(2) 0.0456(8) Uani 1 1 d . . . . . H5 H 0.3056 0.6068 0.2340 0.055 Uiso 1 1 calc R U . . . H6 H 0.3730 0.6801 0.2341 0.055 Uiso 1 1 calc R U . . . C9 C 0.2717(2) 0.7060(3) 0.1440(2) 0.0472(9) Uani 1 1 d . . . . . H7 H 0.2924 0.7683 0.1317 0.057 Uiso 1 1 calc R U . . . H8 H 0.2758 0.6538 0.1095 0.057 Uiso 1 1 calc R U . . . N2 N 0.18956(19) 0.7204(2) 0.13474(17) 0.0420(7) Uani 1 1 d . . . . . H9 H 0.166(2) 0.753(3) 0.098(2) 0.051(12) Uiso 1 1 d . . . . . C10 C 0.1444(2) 0.6245(3) 0.1284(2) 0.0480(9) Uani 1 1 d . . . . . C11 C 0.1292(2) 0.6045(3) 0.2011(2) 0.0488(9) Uani 1 1 d . . . . . H10 H 0.0889 0.5538 0.1919 0.059 Uiso 1 1 calc R U . . . H11 H 0.1761 0.5788 0.2397 0.059 Uiso 1 1 calc R U . . . N3 N 0.10498(19) 0.6988(2) 0.22770(17) 0.0437(7) Uani 1 1 d . . . . . H12 H 0.109(3) 0.693(4) 0.271(3) 0.065(15) Uiso 1 1 d . . . . . C12 C 0.0253(2) 0.7314(3) 0.1811(2) 0.0492(9) Uani 1 1 d . . . . . H13 H -0.0124 0.6949 0.1963 0.059 Uiso 1 1 calc R U . . . H14 H 0.0150 0.7174 0.1278 0.059 Uiso 1 1 calc R U . . . C13 C 0.0191(2) 0.8431(3) 0.1930(2) 0.0480(9) Uani 1 1 d . . . . . H15 H -0.0305 0.8688 0.1592 0.058 Uiso 1 1 calc R U . . . H16 H 0.0237 0.8567 0.2450 0.058 Uiso 1 1 calc R U . . . N4 N 0.08289(17) 0.8911(2) 0.17642(16) 0.0403(6) Uani 1 1 d . . . . . C14 C 0.0689(2) 0.9649(3) 0.1290(2) 0.0431(8) Uani 1 1 d . . . . . H17 H 0.0183 0.9892 0.1088 0.052 Uiso 1 1 calc R U . . . C15 C 0.1267(2) 1.0122(3) 0.10509(19) 0.0408(8) Uani 1 1 d . . . . . C16 C 0.1005(2) 1.0826(3) 0.0445(2) 0.0495(9) Uani 1 1 d . . . . . H18 H 0.0482 1.0995 0.0231 0.059 Uiso 1 1 calc R U . . . C17 C 0.1532(3) 1.1249(3) 0.0182(2) 0.0528(10) Uani 1 1 d . . . . . F2 F 0.12821(18) 1.1915(2) -0.04088(14) 0.0754(8) Uani 1 1 d . . . . . C18 C 0.2314(3) 1.1045(3) 0.0487(2) 0.0544(10) Uani 1 1 d . . . . . H19 H 0.2658 1.1359 0.0297 0.065 Uiso 1 1 calc R U . . . C19 C 0.2578(2) 1.0367(3) 0.1081(2) 0.0455(8) Uani 1 1 d . . . . . H20 H 0.3106 1.0228 0.1293 0.055 Uiso 1 1 calc R U . . . C20 C 0.2068(2) 0.9886(3) 0.13697(18) 0.0391(8) Uani 1 1 d . . . . . O2 O 0.23509(14) 0.92555(19) 0.19489(14) 0.0450(6) Uani 1 1 d . . . . . O3 O 0.32328(18) 0.9381(2) 0.75031(14) 0.0589(8) Uani 1 1 d . . . . . C21 C 0.3844(2) 0.9979(3) 0.7813(2) 0.0488(9) Uani 1 1 d . . . . . C22 C 0.4227(3) 1.0377(4) 0.7357(3) 0.0659(12) Uani 1 1 d . . . . . H21 H 0.4053 1.0208 0.6844 0.079 Uiso 1 1 calc R U . . . C23 C 0.4856(3) 1.1013(4) 0.7647(3) 0.0747(14) Uani 1 1 d . . . . . H22 H 0.5105 1.1273 0.7336 0.090 Uiso 1 1 calc R U . . . C24 C 0.5108(3) 1.1256(4) 0.8405(3) 0.0750(14) Uani 1 1 d . . . . . F3 F 0.5735(2) 1.1876(3) 0.8690(2) 0.1141(13) Uani 1 1 d . . . . . C25 C 0.4745(3) 1.0912(4) 0.8871(3) 0.0653(12) Uani 1 1 d . . . . . H23 H 0.4921 1.1105 0.9379 0.078 Uiso 1 1 calc R U . . . C26 C 0.4099(2) 1.0260(3) 0.8580(2) 0.0465(9) Uani 1 1 d . . . . . C27 C 0.3741(2) 0.9899(3) 0.9090(2) 0.0522(10) Uani 1 1 d . . . . . H24 H 0.3935 1.0140 0.9587 0.063 Uiso 1 1 calc R U . . . N5 N 0.3178(2) 0.9275(3) 0.89224(17) 0.0488(8) Uani 1 1 d . . . . . C28 C 0.2875(3) 0.8945(4) 0.9508(3) 0.0713(14) Uani 1 1 d . . . . . H25 H 0.2344 0.9171 0.9384 0.086 Uiso 1 1 calc R U . . . H26 H 0.3188 0.9220 0.9999 0.086 Uiso 1 1 calc R U . . . C29 C 0.2913(4) 0.7817(4) 0.9523(2) 0.0752(15) Uani 1 1 d . . . . . H27 H 0.3450 0.7597 0.9701 0.090 Uiso 1 1 calc R U . . . H28 H 0.2674 0.7556 0.9868 0.090 Uiso 1 1 calc R U . . . N6 N 0.2499(2) 0.7429(3) 0.8749(2) 0.0529(8) Uani 1 1 d . . . . . H29 H 0.203(3) 0.742(4) 0.860(3) 0.080(18) Uiso 1 1 d . . . . . C30 C 0.2744(3) 0.6399(3) 0.8633(3) 0.0650(12) Uani 1 1 d . . . . . H30 H 0.2358 0.6095 0.8189 0.078 Uiso 1 1 calc R U . . . H31 H 0.2793 0.5980 0.9071 0.078 Uiso 1 1 calc R U . . . C31 C 0.3512(3) 0.6461(3) 0.8524(3) 0.0650(12) Uani 1 1 d . . . . . H32 H 0.3915 0.6652 0.8998 0.078 Uiso 1 1 calc R U . . . H33 H 0.3644 0.5804 0.8375 0.078 Uiso 1 1 calc R U . . . N7 N 0.3470(2) 0.7207(3) 0.7938(2) 0.0561(9) Uani 1 1 d . . . . . H34 H 0.385(3) 0.753(4) 0.799(3) 0.08(2) Uiso 1 1 d . . . . . C32 C 0.3225(4) 0.6706(6) 0.7189(3) 0.110(2) Uani 1 1 d D U . . . H35 H 0.3688 0.6537 0.7083 0.132 Uiso 1 1 calc R U . . . H36 H 0.2973 0.6074 0.7226 0.132 Uiso 1 1 calc R U . . . C33 C 0.2726(3) 0.7240(5) 0.6569(3) 0.0932(18) Uani 1 1 d D U . . . H37 H 0.2447 0.6770 0.6169 0.112 Uiso 1 1 calc R U . . . H38 H 0.3026 0.7688 0.6372 0.112 Uiso 1 1 calc R U . . . N8 N 0.2175(2) 0.7829(3) 0.6792(2) 0.0637(11) Uani 1 1 d . . . . . C34 C 0.1515(2) 0.8025(4) 0.6287(2) 0.0616(12) Uani 1 1 d . . . . . H39 H 0.1411 0.7769 0.5802 0.074 Uiso 1 1 calc R U . . . C35 C 0.0918(2) 0.8615(3) 0.6417(2) 0.0503(9) Uani 1 1 d . . . . . C36 C 0.0224(3) 0.8759(4) 0.5799(3) 0.0734(15) Uani 1 1 d . . . . . H40 H 0.0168 0.8511 0.5321 0.088 Uiso 1 1 calc R U . . . C37 C -0.0363(3) 0.9267(4) 0.5910(3) 0.0760(15) Uani 1 1 d . . . . . F4 F -0.10410(19) 0.9424(4) 0.5305(2) 0.1306(17) Uani 1 1 d . . . . . C38 C -0.0327(2) 0.9618(3) 0.6606(3) 0.0625(12) Uani 1 1 d . . . . . H41 H -0.0750 0.9944 0.6664 0.075 Uiso 1 1 calc R U . . . C39 C 0.0350(2) 0.9478(3) 0.7217(2) 0.0521(9) Uani 1 1 d . . . . . H42 H 0.0380 0.9698 0.7696 0.063 Uiso 1 1 calc R U . . . C40 C 0.0995(2) 0.9009(3) 0.7130(2) 0.0416(8) Uani 1 1 d . . . . . O4 O 0.16514(16) 0.8969(2) 0.77198(15) 0.0559(7) Uani 1 1 d . . . . . Fe2 Fe 0.26707(3) 0.84621(4) 0.78999(3) 0.03957(14) Uani 1 1 d . . . . . N9 N 0.0794(2) 0.7786(3) 0.9385(2) 0.0587(9) Uani 1 1 d . . . . . O5 O 0.0744(3) 0.8101(4) 0.9960(2) 0.138(2) Uani 1 1 d . . . . . O6 O 0.0378(3) 0.8109(5) 0.8771(2) 0.1309(19) Uani 1 1 d . . . . . O7 O 0.1220(4) 0.7091(5) 0.9433(3) 0.154(3) Uani 1 1 d . . . . . N10 N 0.5388(2) 0.8146(3) 0.9053(2) 0.0663(10) Uani 1 1 d . . . . . O8 O 0.4954(3) 0.8030(4) 0.9407(2) 0.1086(15) Uani 1 1 d . . . . . O9 O 0.5144(3) 0.7931(4) 0.8386(2) 0.1117(16) Uani 1 1 d . . . . . O10 O 0.5993(3) 0.8528(6) 0.9374(5) 0.196(4) 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 Fe1 0.0350(3) 0.0350(3) 0.0303(2) 0.00027(18) 0.00413(19) 0.00136(19) O1 0.0393(14) 0.0634(17) 0.0380(13) -0.0104(12) 0.0085(11) -0.0013(12) C1 0.0406(18) 0.0373(18) 0.0334(16) 0.0020(13) 0.0053(14) 0.0011(14) C2 0.050(2) 0.059(2) 0.0428(19) -0.0050(17) 0.0137(17) 0.0083(19) C3 0.062(3) 0.059(2) 0.0363(18) -0.0089(17) 0.0065(17) 0.011(2) C4 0.053(2) 0.046(2) 0.0377(18) -0.0031(15) -0.0056(16) 0.0084(17) F1 0.0597(15) 0.0820(19) 0.0539(14) -0.0217(13) -0.0138(12) 0.0082(13) C5 0.0412(19) 0.042(2) 0.0456(19) 0.0000(16) 0.0028(16) 0.0073(16) C6 0.0406(18) 0.0355(17) 0.0342(16) 0.0026(13) 0.0055(14) 0.0021(14) C7 0.0386(18) 0.0407(18) 0.0389(17) 0.0073(14) 0.0105(15) 0.0073(15) N1 0.0451(16) 0.0340(15) 0.0328(14) 0.0014(11) 0.0099(12) 0.0049(12) C8 0.049(2) 0.047(2) 0.0419(18) -0.0056(15) 0.0170(16) 0.0091(17) C9 0.050(2) 0.056(2) 0.0390(18) -0.0034(16) 0.0190(16) 0.0005(18) N2 0.0517(18) 0.0408(16) 0.0287(14) 0.0002(12) 0.0086(13) -0.0002(14) C10 0.053(2) 0.040(2) 0.048(2) -0.0083(16) 0.0146(17) -0.0092(17) C11 0.053(2) 0.0358(19) 0.052(2) 0.0038(16) 0.0121(18) -0.0019(16) N3 0.0527(19) 0.0443(17) 0.0312(15) 0.0017(13) 0.0114(14) -0.0045(14) C12 0.042(2) 0.050(2) 0.053(2) -0.0057(17) 0.0143(17) -0.0069(17) C13 0.041(2) 0.054(2) 0.049(2) -0.0086(17) 0.0171(17) -0.0032(17) N4 0.0396(16) 0.0393(16) 0.0380(15) -0.0077(12) 0.0088(12) -0.0014(13) C14 0.0411(19) 0.0408(19) 0.0405(18) -0.0070(15) 0.0061(15) 0.0066(15) C15 0.047(2) 0.0338(17) 0.0362(17) -0.0035(13) 0.0077(15) 0.0023(15) C16 0.055(2) 0.045(2) 0.0392(18) -0.0005(16) 0.0058(17) 0.0065(17) C17 0.076(3) 0.043(2) 0.0322(17) 0.0027(15) 0.0102(18) 0.0028(19) F2 0.102(2) 0.0669(17) 0.0477(13) 0.0215(12) 0.0149(14) 0.0072(15) C18 0.070(3) 0.053(2) 0.043(2) -0.0008(17) 0.024(2) -0.005(2) C19 0.049(2) 0.045(2) 0.0403(18) -0.0045(15) 0.0131(16) -0.0018(16) C20 0.0460(19) 0.0308(16) 0.0335(16) -0.0060(13) 0.0056(14) -0.0018(14) O2 0.0385(13) 0.0416(14) 0.0459(13) 0.0060(11) 0.0043(11) -0.0047(11) O3 0.0736(19) 0.0614(18) 0.0342(13) -0.0025(12) 0.0101(13) -0.0231(15) C21 0.053(2) 0.044(2) 0.0419(19) 0.0012(16) 0.0080(17) -0.0029(17) C22 0.074(3) 0.073(3) 0.049(2) 0.002(2) 0.021(2) -0.013(2) C23 0.067(3) 0.080(3) 0.082(3) 0.005(3) 0.032(3) -0.017(3) C24 0.055(3) 0.071(3) 0.090(4) -0.009(3) 0.015(3) -0.020(2) F3 0.077(2) 0.130(3) 0.127(3) -0.031(2) 0.026(2) -0.057(2) C25 0.062(3) 0.067(3) 0.056(2) -0.013(2) 0.007(2) -0.012(2) C26 0.049(2) 0.042(2) 0.0424(19) -0.0029(15) 0.0086(16) 0.0006(16) C27 0.062(2) 0.049(2) 0.0360(18) -0.0129(16) 0.0060(17) 0.0017(19) N5 0.063(2) 0.0492(18) 0.0358(15) -0.0074(13) 0.0194(15) 0.0000(16) C28 0.099(4) 0.079(3) 0.049(2) -0.019(2) 0.043(3) -0.009(3) C29 0.111(4) 0.078(3) 0.043(2) -0.001(2) 0.035(3) -0.020(3) N6 0.058(2) 0.057(2) 0.0492(19) -0.0020(15) 0.0256(17) -0.0073(18) C30 0.070(3) 0.050(3) 0.074(3) -0.001(2) 0.026(2) -0.013(2) C31 0.068(3) 0.048(2) 0.077(3) 0.004(2) 0.023(2) 0.007(2) N7 0.051(2) 0.065(2) 0.055(2) -0.0025(17) 0.0219(17) 0.0070(19) C32 0.122(4) 0.129(4) 0.084(3) -0.010(3) 0.045(3) 0.061(3) C33 0.082(3) 0.111(4) 0.078(3) -0.042(3) 0.017(2) 0.031(3) N8 0.0419(18) 0.082(3) 0.058(2) -0.0375(19) 0.0073(16) 0.0094(18) C34 0.048(2) 0.077(3) 0.052(2) -0.031(2) 0.0078(19) 0.001(2) C35 0.0388(19) 0.053(2) 0.055(2) -0.0154(18) 0.0111(17) 0.0005(17) C36 0.053(3) 0.095(4) 0.056(3) -0.033(3) 0.000(2) 0.011(2) C37 0.047(2) 0.086(4) 0.073(3) -0.027(3) -0.006(2) 0.014(2) F4 0.067(2) 0.184(4) 0.096(2) -0.061(3) -0.0262(17) 0.053(2) C38 0.043(2) 0.061(3) 0.079(3) -0.020(2) 0.017(2) 0.0049(19) C39 0.048(2) 0.050(2) 0.060(2) -0.0127(18) 0.0215(19) -0.0009(18) C40 0.0369(18) 0.0376(18) 0.0469(19) -0.0062(15) 0.0107(15) -0.0040(14) O4 0.0493(16) 0.0688(19) 0.0452(14) -0.0148(13) 0.0116(12) 0.0110(14) Fe2 0.0400(3) 0.0421(3) 0.0346(3) -0.0070(2) 0.0109(2) -0.0011(2) N9 0.051(2) 0.073(3) 0.050(2) 0.0012(18) 0.0159(17) -0.0017(19) O5 0.168(5) 0.158(5) 0.059(2) -0.013(3) 0.005(3) 0.101(4) O6 0.132(4) 0.178(5) 0.062(2) 0.028(3) 0.008(3) 0.018(4) O7 0.192(6) 0.162(5) 0.142(5) 0.035(4) 0.102(5) 0.091(5) N10 0.063(2) 0.078(3) 0.058(2) -0.007(2) 0.021(2) -0.008(2) O8 0.140(4) 0.124(4) 0.083(3) 0.002(3) 0.066(3) -0.016(3) O9 0.110(3) 0.170(5) 0.059(2) -0.014(3) 0.035(2) 0.022(3) O10 0.071(3) 0.222(8) 0.282(9) -0.120(7) 0.047(4) -0.053(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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 Fe1 O2 103.93(12) . . ? O1 Fe1 N4 95.57(11) . . ? O2 Fe1 N4 86.40(11) . . ? O1 Fe1 N1 87.02(11) . . ? O2 Fe1 N1 89.54(11) . . ? N4 Fe1 N1 175.61(12) . . ? O1 Fe1 N3 90.49(12) . . ? O2 Fe1 N3 160.20(11) . . ? N4 Fe1 N3 78.64(12) . . ? N1 Fe1 N3 104.92(12) . . ? O1 Fe1 N2 158.50(12) . . ? O2 Fe1 N2 91.78(12) . . ? N4 Fe1 N2 100.04(12) . . ? N1 Fe1 N2 78.41(12) . . ? N3 Fe1 N2 78.29(12) . . ? C1 O1 Fe1 129.0(2) . . ? O1 C1 C2 118.6(3) . . ? O1 C1 C6 122.9(3) . . ? C2 C1 C6 118.5(3) . . ? C3 C2 C1 120.8(4) . . ? C3 C2 H1 119.6 . . ? C1 C2 H1 119.6 . . ? C4 C3 C2 119.0(4) . . ? C4 C3 H2 120.5 . . ? C2 C3 H2 120.5 . . ? C5 C4 F1 119.2(4) . . ? C5 C4 C3 122.6(4) . . ? F1 C4 C3 118.2(3) . . ? C4 C5 C6 119.4(4) . . ? C4 C5 H3 120.3 . . ? C6 C5 H3 120.3 . . ? C5 C6 C1 119.5(3) . . ? C5 C6 C7 117.6(3) . . ? C1 C6 C7 122.8(3) . . ? N1 C7 C6 125.3(3) . . ? N1 C7 H4 117.4 . . ? C6 C7 H4 117.4 . . ? C7 N1 C8 119.4(3) . . ? C7 N1 Fe1 122.5(2) . . ? C8 N1 Fe1 115.9(2) . . ? N1 C8 C9 107.5(3) . . ? N1 C8 H5 110.2 . . ? C9 C8 H5 110.2 . . ? N1 C8 H6 110.2 . . ? C9 C8 H6 110.2 . . ? H5 C8 H6 108.5 . . ? N2 C9 C8 109.8(3) . . ? N2 C9 H7 109.7 . . ? C8 C9 H7 109.7 . . ? N2 C9 H8 109.7 . . ? C8 C9 H8 109.7 . . ? H7 C9 H8 108.2 . . ? C9 N2 C10 114.7(3) . . ? C9 N2 Fe1 106.9(2) . . ? C10 N2 Fe1 112.7(2) . . ? C9 N2 H9 113(3) . . ? C10 N2 H9 106(3) . . ? Fe1 N2 H9 103(3) . . ? N2 C10 C11 110.6(3) . . ? N3 C11 C10 109.7(3) . . ? N3 C11 H10 109.7 . . ? C10 C11 H10 109.7 . . ? N3 C11 H11 109.7 . . ? C10 C11 H11 109.7 . . ? H10 C11 H11 108.2 . . ? C11 N3 C12 113.7(3) . . ? C11 N3 Fe1 107.8(2) . . ? C12 N3 Fe1 110.1(2) . . ? C11 N3 H12 110(4) . . ? C12 N3 H12 110(4) . . ? Fe1 N3 H12 105(4) . . ? N3 C12 C13 108.0(3) . . ? N3 C12 H13 110.1 . . ? C13 C12 H13 110.1 . . ? N3 C12 H14 110.1 . . ? C13 C12 H14 110.1 . . ? H13 C12 H14 108.4 . . ? N4 C13 C12 106.5(3) . . ? N4 C13 H15 110.4 . . ? C12 C13 H15 110.4 . . ? N4 C13 H16 110.4 . . ? C12 C13 H16 110.4 . . ? H15 C13 H16 108.6 . . ? C14 N4 C13 120.0(3) . . ? C14 N4 Fe1 127.7(3) . . ? C13 N4 Fe1 112.0(2) . . ? N4 C14 C15 124.1(3) . . ? N4 C14 H17 117.9 . . ? C15 C14 H17 117.9 . . ? C20 C15 C16 119.4(4) . . ? C20 C15 C14 123.2(3) . . ? C16 C15 C14 117.4(3) . . ? C17 C16 C15 118.8(4) . . ? C17 C16 H18 120.6 . . ? C15 C16 H18 120.6 . . ? C16 C17 F2 119.2(4) . . ? C16 C17 C18 123.1(4) . . ? F2 C17 C18 117.7(4) . . ? C17 C18 C19 118.7(4) . . ? C17 C18 H19 120.7 . . ? C19 C18 H19 120.7 . . ? C18 C19 C20 121.4(4) . . ? C18 C19 H20 119.3 . . ? C20 C19 H20 119.3 . . ? O2 C20 C19 119.1(3) . . ? O2 C20 C15 122.2(3) . . ? C19 C20 C15 118.6(3) . . ? C20 O2 Fe1 131.2(2) . . ? C21 O3 Fe2 134.3(2) . . ? O3 C21 C22 119.3(4) . . ? O3 C21 C26 122.0(4) . . ? C22 C21 C26 118.6(4) . . ? C23 C22 C21 121.7(4) . . ? C23 C22 H21 119.2 . . ? C21 C22 H21 119.2 . . ? C24 C23 C22 118.7(5) . . ? C24 C23 H22 120.7 . . ? C22 C23 H22 120.7 . . ? C25 C24 F3 119.4(5) . . ? C25 C24 C23 122.2(4) . . ? F3 C24 C23 118.4(5) . . ? C24 C25 C26 119.7(4) . . ? C24 C25 H23 120.2 . . ? C26 C25 H23 120.2 . . ? C21 C26 C25 119.2(4) . . ? C21 C26 C27 122.7(4) . . ? C25 C26 C27 118.1(4) . . ? N5 C27 C26 125.4(3) . . ? N5 C27 H24 117.3 . . ? C26 C27 H24 117.3 . . ? C27 N5 C28 120.0(3) . . ? C27 N5 Fe2 127.8(3) . . ? C28 N5 Fe2 111.8(3) . . ? N5 C28 C29 106.5(4) . . ? N5 C28 H25 110.4 . . ? C29 C28 H25 110.4 . . ? N5 C28 H26 110.4 . . ? C29 C28 H26 110.4 . . ? H25 C28 H26 108.6 . . ? N6 C29 C28 108.9(4) . . ? N6 C29 H27 109.9 . . ? C28 C29 H27 109.9 . . ? N6 C29 H28 109.9 . . ? C28 C29 H28 109.9 . . ? H27 C29 H28 108.3 . . ? C30 N6 C29 113.0(4) . . ? C30 N6 Fe2 109.4(3) . . ? C29 N6 Fe2 110.1(3) . . ? C30 N6 H29 107(4) . . ? C29 N6 H29 117(4) . . ? Fe2 N6 H29 100(4) . . ? N6 C30 C31 108.8(4) . . ? N6 C30 H30 109.9 . . ? C31 C30 H30 109.9 . . ? N6 C30 H31 109.9 . . ? C31 C30 H31 109.9 . . ? H30 C30 H31 108.3 . . ? N7 C31 C30 110.0(4) . . ? N7 C31 H32 109.7 . . ? C30 C31 H32 109.7 . . ? N7 C31 H33 109.7 . . ? C30 C31 H33 109.7 . . ? H32 C31 H33 108.2 . . ? C31 N7 C32 109.6(5) . . ? C31 N7 Fe2 112.8(3) . . ? C32 N7 Fe2 109.5(3) . . ? C31 N7 H34 117(4) . . ? C32 N7 H34 109(4) . . ? Fe2 N7 H34 98(4) . . ? C33 C32 N7 117.4(5) . . ? C33 C32 H35 107.9 . . ? N7 C32 H35 107.9 . . ? C33 C32 H36 107.9 . . ? N7 C32 H36 108.0 . . ? H35 C32 H36 107.2 . . ? C32 C33 N8 110.3(5) . . ? C32 C33 H37 109.6 . . ? N8 C33 H37 109.6 . . ? C32 C33 H38 109.6 . . ? N8 C33 H38 109.6 . . ? H37 C33 H38 108.1 . . ? C34 N8 C33 118.2(4) . . ? C34 N8 Fe2 127.7(3) . . ? C33 N8 Fe2 113.3(3) . . ? N8 C34 C35 124.6(4) . . ? N8 C34 H39 117.7 . . ? C35 C34 H39 117.7 . . ? C40 C35 C36 119.7(4) . . ? C40 C35 C34 122.9(4) . . ? C36 C35 C34 117.4(4) . . ? C37 C36 C35 118.9(4) . . ? C37 C36 H40 120.6 . . ? C35 C36 H40 120.6 . . ? C36 C37 C38 123.3(4) . . ? C36 C37 F4 119.2(4) . . ? C38 C37 F4 117.5(4) . . ? C37 C38 C39 118.4(4) . . ? C37 C38 H41 120.8 . . ? C39 C38 H41 120.8 . . ? C38 C39 C40 121.0(4) . . ? C38 C39 H42 119.5 . . ? C40 C39 H42 119.5 . . ? O4 C40 C35 122.8(3) . . ? O4 C40 C39 118.6(3) . . ? C35 C40 C39 118.5(3) . . ? C40 O4 Fe2 135.4(2) . . ? O4 Fe2 O3 110.14(14) . . ? O4 Fe2 N5 94.07(12) . . ? O3 Fe2 N5 84.74(12) . . ? O4 Fe2 N8 85.03(12) . . ? O3 Fe2 N8 88.21(14) . . ? N5 Fe2 N8 172.11(16) . . ? O4 Fe2 N7 151.06(15) . . ? O3 Fe2 N7 92.36(15) . . ? N5 Fe2 N7 106.28(14) . . ? N8 Fe2 N7 77.49(14) . . ? O4 Fe2 N6 87.64(15) . . ? O3 Fe2 N6 155.85(14) . . ? N5 Fe2 N6 77.59(13) . . ? N8 Fe2 N6 110.16(16) . . ? N7 Fe2 N6 77.20(15) . . ? O7 N9 O5 117.5(5) . . ? O7 N9 O6 121.3(5) . . ? O5 N9 O6 121.0(5) . . ? O10 N10 O9 124.6(6) . . ? O10 N10 O8 117.3(6) . . ? O9 N10 O8 117.8(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 O1 1.909(2) . ? Fe1 O2 1.912(3) . ? Fe1 N4 2.085(3) . ? Fe1 N1 2.094(3) . ? Fe1 N3 2.170(3) . ? Fe1 N2 2.177(3) . ? O1 C1 1.321(4) . ? C1 C2 1.405(5) . ? C1 C6 1.411(5) . ? C2 C3 1.383(6) . ? C2 H1 0.9300 . ? C3 C4 1.373(6) . ? C3 H2 0.9300 . ? C4 C5 1.356(5) . ? C4 F1 1.369(4) . ? C5 C6 1.408(5) . ? C5 H3 0.9300 . ? C6 C7 1.439(5) . ? C7 N1 1.283(4) . ? C7 H4 0.9300 . ? N1 C8 1.476(4) . ? C8 C9 1.509(5) . ? C8 H5 0.9700 . ? C8 H6 0.9700 . ? C9 N2 1.473(5) . ? C9 H7 0.9700 . ? C9 H8 0.9700 . ? N2 C10 1.498(5) . ? N2 H9 0.81(4) . ? C10 C11 1.514(5) . ? C11 N3 1.471(5) . ? C11 H10 0.9700 . ? C11 H11 0.9700 . ? N3 C12 1.481(5) . ? N3 H12 0.79(5) . ? C12 C13 1.504(6) . ? C12 H13 0.9700 . ? C12 H14 0.9700 . ? C13 N4 1.464(5) . ? C13 H15 0.9700 . ? C13 H16 0.9700 . ? N4 C14 1.286(5) . ? C14 C15 1.439(5) . ? C14 H17 0.9300 . ? C15 C20 1.416(5) . ? C15 C16 1.416(5) . ? C16 C17 1.358(6) . ? C16 H18 0.9300 . ? C17 F2 1.364(4) . ? C17 C18 1.375(6) . ? C18 C19 1.379(5) . ? C18 H19 0.9300 . ? C19 C20 1.396(5) . ? C19 H20 0.9300 . ? C20 O2 1.323(4) . ? O3 C21 1.329(5) . ? O3 Fe2 1.913(3) . ? C21 C22 1.396(6) . ? C21 C26 1.401(5) . ? C22 C23 1.377(7) . ? C22 H21 0.9300 . ? C23 C24 1.373(7) . ? C23 H22 0.9300 . ? C24 C25 1.358(7) . ? C24 F3 1.361(5) . ? C25 C26 1.413(6) . ? C25 H23 0.9300 . ? C26 C27 1.429(6) . ? C27 N5 1.273(5) . ? C27 H24 0.9300 . ? N5 C28 1.469(5) . ? N5 Fe2 2.110(3) . ? C28 C29 1.491(7) . ? C28 H25 0.9700 . ? C28 H26 0.9700 . ? C29 N6 1.476(6) . ? C29 H27 0.9700 . ? C29 H28 0.9700 . ? N6 C30 1.475(6) . ? N6 Fe2 2.211(4) . ? N6 H29 0.81(5) . ? C30 C31 1.504(7) . ? C30 H30 0.9700 . ? C30 H31 0.9700 . ? C31 N7 1.461(6) . ? C31 H32 0.9700 . ? C31 H33 0.9700 . ? N7 C32 1.476(7) . ? N7 Fe2 2.203(4) . ? N7 H34 0.79(6) . ? C32 C33 1.393(6) . ? C32 H35 0.9700 . ? C32 H36 0.9700 . ? C33 N8 1.456(6) . ? C33 H37 0.9700 . ? C33 H38 0.9700 . ? N8 C34 1.276(5) . ? N8 Fe2 2.128(3) . ? C34 C35 1.437(6) . ? C34 H39 0.9300 . ? C35 C40 1.400(5) . ? C35 C36 1.402(6) . ? C36 C37 1.352(7) . ? C36 H40 0.9300 . ? C37 C38 1.370(7) . ? C37 F4 1.374(5) . ? C38 C39 1.374(6) . ? C38 H41 0.9300 . ? C39 C40 1.403(5) . ? C39 H42 0.9300 . ? C40 O4 1.319(4) . ? O4 Fe2 1.907(3) . ? N9 O7 1.191(6) . ? N9 O5 1.195(5) . ? N9 O6 1.213(5) . ? N10 O10 1.176(6) . ? N10 O9 1.208(5) . ? N10 O8 1.220(5) . ?