Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' # Attachment '- BocFca2OMe.CIF' # 1. SUBMISSION DETAILS _journal_coden_cambridge 0222 _publ_contact_author ; Prof. Dr. Katja Heinze Institute of Inorganic and Analytical Chemistry Johannes Gutenberg University Mainz Duesbergweg 10-14 55128 Mainz Germany ; _publ_contact_author_phone '049 6131 39-25886' _publ_contact_author_fax '049 6131 39-27277' _publ_contact_author_email katja.heinze@uni-mainz.de _publ_requested_coeditor_name 'Daniel Siebler' #============================================================================== # 2. TITLE AND AUTHOR LIST _publ_section_title ; Redox-responsive Organometallic Foldamers from Ferrocene Amino Acid: Solid-Phase Synthesis, Secondary Structure and Mixed-Valence Properties ; _publ_section_abstract ; Redox-responsive Organometallic Foldamers from Ferrocene Amino Acid: Solid-Phase Synthesis, Secondary Structure and Mixed-Valence Properties ; _publ_author_address ; Institute of Inorganic and Analytical Chemistry Johannes Gutenberg University Mainz Duesbergweg 10-14 55128 Mainz Germany ; _publ_contact_author_name 'Prof. Dr. Katja Heinze' loop_ _publ_author_name K.Heinze D.Siebler C.Forster #============================================================================== data_ds4a _database_code_depnum_ccdc_archive 'CCDC 797408' #TrackingRef '- BocFca2OMe.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Boc-Fca2-OMe _chemical_melting_point 443 _chemical_formula_moiety 'C28 H30 Fe2 N2 O5' _chemical_formula_sum 'C28 H30 Fe2 N2 O5' _chemical_formula_weight 586.24 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.656(3) _cell_length_b 19.486(4) _cell_length_c 11.051(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.010(8) _cell_angle_gamma 90.00 _cell_volume 2424.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 28.00 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.606 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1216 _exptl_absorpt_coefficient_mu 1.241 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.95015 _exptl_absorpt_correction_T_max 1.07964 _exptl_absorpt_process_details MULABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20545 _diffrn_reflns_av_R_equivalents 0.3190 _diffrn_reflns_av_sigmaI/netI 0.5355 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 28.00 _reflns_number_total 5818 _reflns_number_gt 1525 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5818 _refine_ls_number_parameters 334 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2516 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.1091 _refine_ls_wR_factor_gt 0.0694 _refine_ls_goodness_of_fit_ref 0.622 _refine_ls_restrained_S_all 0.622 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.33932(10) 0.04700(5) 0.78009(10) 0.0183(3) Uani 1 1 d . . . Fe2 Fe 0.16078(9) 0.38164(5) 0.79944(10) 0.0179(3) Uani 1 1 d . . . C161 C 0.0759(6) 0.0786(4) 0.7627(7) 0.0194(19) Uani 1 1 d . . . O162 O 0.0618(4) 0.0818(2) 0.8809(4) 0.0249(13) Uani 1 1 d . . . O163 O 0.0221(5) 0.1144(3) 0.6795(5) 0.0349(15) Uani 1 1 d . . . C164 C -0.0239(6) 0.1303(4) 0.8985(7) 0.032(2) Uani 1 1 d . . . H16A H -0.0278 0.1291 0.9860 0.048 Uiso 1 1 calc R . . H16B H -0.1020 0.1186 0.8436 0.048 Uiso 1 1 calc R . . H16C H -0.0011 0.1763 0.8780 0.048 Uiso 1 1 calc R . . O103 O 0.5807(4) 0.2916(2) 0.8799(4) 0.0248(13) Uani 1 1 d . . . O104 O 0.5239(4) 0.3795(3) 0.9863(4) 0.0273(13) Uani 1 1 d . . . O63 O 0.3039(4) 0.2252(2) 1.0176(5) 0.0264(13) Uani 1 1 d . . . N101 N 0.4225(5) 0.3526(3) 0.7863(5) 0.0187(15) Uani 1 1 d . . . H10A H 0.4240 0.3265 0.7218 0.022 Uiso 1 1 calc R . . C5 C 0.3066(6) 0.4441(3) 0.8681(6) 0.0176(18) Uani 1 1 d . . . H5A H 0.3551 0.4484 0.9568 0.021 Uiso 1 1 calc R . . C11 C 0.3742(6) 0.1492(3) 0.8217(7) 0.0171(18) Uani 1 1 d . . . N62 N 0.2876(5) 0.2037(3) 0.8122(5) 0.0229(16) Uani 1 1 d . . . H62A H 0.2513 0.2174 0.7359 0.028 Uiso 1 1 calc R . . C61 C 0.2559(6) 0.2363(4) 0.9078(7) 0.0182(18) Uani 1 1 d . . . C6 C 0.1547(6) 0.2850(3) 0.8661(7) 0.0194(19) Uani 1 1 d . . . C102 C 0.5101(7) 0.3445(4) 0.8917(8) 0.0187(19) Uani 1 1 d . . . C4 C 0.2042(7) 0.4829(3) 0.8068(7) 0.023(2) Uani 1 1 d . . . H4A H 0.1665 0.5191 0.8478 0.027 Uiso 1 1 calc R . . C3 C 0.1608(7) 0.4613(3) 0.6794(7) 0.025(2) Uani 1 1 d . . . H3A H 0.0906 0.4802 0.6159 0.030 Uiso 1 1 calc R . . C9 C -0.0093(6) 0.3446(3) 0.7560(7) 0.0224(19) Uani 1 1 d . . . H9A H -0.0773 0.3613 0.6872 0.027 Uiso 1 1 calc R . . C13 C 0.4980(6) 0.0776(3) 0.7553(7) 0.022(2) Uani 1 1 d . . . H13A H 0.5433 0.0540 0.7020 0.026 Uiso 1 1 calc R . . C20 C 0.2319(6) -0.0174(3) 0.8491(7) 0.0215(19) Uani 1 1 d . . . H20A H 0.2254 -0.0201 0.9375 0.026 Uiso 1 1 calc R . . C16 C 0.1664(6) 0.0260(3) 0.7529(7) 0.0175(19) Uani 1 1 d . . . C2 C 0.2396(6) 0.4091(3) 0.6594(7) 0.0196(18) Uani 1 1 d . . . H2A H 0.2330 0.3836 0.5794 0.023 Uiso 1 1 calc R . . C105 C 0.6753(6) 0.2676(4) 0.9866(7) 0.024(2) Uani 1 1 d . . . C1 C 0.3286(7) 0.3999(3) 0.7714(8) 0.0204(19) Uani 1 1 d . . . C19 C 0.3091(6) -0.0562(3) 0.7945(7) 0.0225(19) Uani 1 1 d . . . H19A H 0.3688 -0.0906 0.8390 0.027 Uiso 1 1 calc R . . C14 C 0.5072(6) 0.0634(3) 0.8840(7) 0.027(2) Uani 1 1 d . . . H14A H 0.5605 0.0285 0.9365 0.033 Uiso 1 1 calc R . . C18 C 0.2887(6) -0.0370(3) 0.6672(7) 0.0230(19) Uani 1 1 d . . . H18A H 0.3319 -0.0557 0.6071 0.028 Uiso 1 1 calc R . . C12 C 0.4132(6) 0.1316(3) 0.7152(7) 0.0207(19) Uani 1 1 d . . . H12A H 0.3878 0.1527 0.6299 0.025 Uiso 1 1 calc R . . C7 C 0.1239(6) 0.3332(3) 0.9503(7) 0.0209(19) Uani 1 1 d . . . H7A H 0.1655 0.3400 1.0407 0.025 Uiso 1 1 calc R . . C107 C 0.7244(7) 0.2061(3) 0.9330(7) 0.036(2) Uani 1 1 d . . . H10B H 0.7593 0.2212 0.8657 0.054 Uiso 1 1 calc R . . H10C H 0.6602 0.1734 0.8993 0.054 Uiso 1 1 calc R . . H10D H 0.7856 0.1839 0.9991 0.054 Uiso 1 1 calc R . . C15 C 0.4280(6) 0.1073(3) 0.9245(6) 0.0163(17) Uani 1 1 d . . . H15A H 0.4150 0.1093 1.0104 0.020 Uiso 1 1 calc R . . C17 C 0.2004(6) 0.0147(3) 0.6398(7) 0.0198(19) Uani 1 1 d . . . H17A H 0.1671 0.0377 0.5573 0.024 Uiso 1 1 calc R . . C10 C 0.0734(7) 0.2911(4) 0.7463(7) 0.026(2) Uani 1 1 d . . . H10E H 0.0734 0.2636 0.6699 0.031 Uiso 1 1 calc R . . C8 C 0.0221(7) 0.3682(3) 0.8809(7) 0.0231(19) Uani 1 1 d . . . H8A H -0.0190 0.4060 0.9142 0.028 Uiso 1 1 calc R . . C106 C 0.6222(7) 0.2440(3) 1.0940(7) 0.035(2) Uani 1 1 d . . . H10F H 0.5904 0.2838 1.1288 0.053 Uiso 1 1 calc R . . H10G H 0.6843 0.2222 1.1597 0.053 Uiso 1 1 calc R . . H10H H 0.5581 0.2110 1.0615 0.053 Uiso 1 1 calc R . . C108 C 0.7702(7) 0.3204(4) 1.0332(8) 0.042(2) Uani 1 1 d . . . H10I H 0.8037 0.3345 0.9644 0.063 Uiso 1 1 calc R . . H10J H 0.8331 0.3008 1.1010 0.063 Uiso 1 1 calc R . . H10K H 0.7358 0.3604 1.0646 0.063 Uiso 1 1 calc R . . 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 0.0167(7) 0.0136(6) 0.0270(7) 0.0001(6) 0.0099(6) 0.0017(6) Fe2 0.0167(7) 0.0143(6) 0.0249(7) 0.0002(6) 0.0092(5) 0.0027(6) C161 0.010(5) 0.022(5) 0.026(5) 0.009(4) 0.004(4) -0.002(4) O162 0.023(3) 0.031(3) 0.021(3) -0.005(3) 0.007(3) 0.003(3) O163 0.027(4) 0.043(4) 0.036(4) 0.014(3) 0.010(3) 0.014(3) C164 0.024(5) 0.032(5) 0.047(6) -0.002(4) 0.020(5) 0.010(4) O103 0.025(3) 0.026(3) 0.025(3) -0.006(3) 0.007(3) 0.003(3) O104 0.024(3) 0.030(3) 0.033(3) -0.009(3) 0.017(3) 0.002(3) O63 0.026(4) 0.020(3) 0.033(4) 0.001(3) 0.009(3) 0.003(3) N101 0.012(4) 0.026(4) 0.018(4) -0.001(3) 0.003(3) 0.007(3) C5 0.020(5) 0.013(4) 0.019(4) -0.009(4) 0.003(4) -0.003(4) C11 0.015(5) 0.011(4) 0.027(5) 0.004(4) 0.008(4) 0.007(3) N62 0.026(4) 0.021(4) 0.021(4) 0.003(3) 0.004(3) 0.006(3) C61 0.014(5) 0.023(5) 0.020(5) 0.000(4) 0.008(4) -0.006(4) C6 0.014(5) 0.013(4) 0.033(5) -0.002(4) 0.008(4) 0.005(4) C102 0.011(5) 0.017(4) 0.033(5) 0.001(4) 0.016(4) 0.006(4) C4 0.023(5) 0.016(4) 0.031(5) -0.011(4) 0.011(4) 0.004(4) C3 0.026(5) 0.015(4) 0.037(6) 0.010(4) 0.011(5) 0.010(4) C9 0.007(4) 0.020(4) 0.037(6) 0.007(4) 0.000(4) 0.005(4) C13 0.017(5) 0.019(4) 0.034(5) -0.005(4) 0.016(4) 0.004(4) C20 0.024(5) 0.015(4) 0.029(5) 0.010(4) 0.015(4) 0.001(4) C16 0.013(4) 0.012(4) 0.026(5) 0.002(3) 0.003(4) -0.005(3) C2 0.014(5) 0.033(5) 0.012(4) -0.006(4) 0.004(4) -0.004(4) C105 0.007(4) 0.035(5) 0.027(5) -0.005(4) -0.002(4) 0.006(4) C1 0.019(5) 0.015(4) 0.031(5) 0.001(4) 0.015(4) -0.005(4) C19 0.017(5) 0.008(4) 0.037(5) -0.005(4) -0.003(4) 0.001(4) C14 0.028(5) 0.025(5) 0.035(5) 0.008(4) 0.020(4) 0.000(4) C18 0.031(5) 0.013(4) 0.029(5) -0.002(4) 0.013(4) -0.004(4) C12 0.015(5) 0.024(5) 0.028(5) 0.004(4) 0.016(4) -0.002(4) C7 0.021(5) 0.026(5) 0.020(5) -0.002(4) 0.013(4) 0.002(4) C107 0.028(5) 0.032(5) 0.045(6) 0.002(4) 0.003(5) 0.019(4) C15 0.014(4) 0.019(4) 0.017(4) 0.001(4) 0.007(4) 0.000(4) C17 0.014(5) 0.021(4) 0.025(5) -0.002(4) 0.007(4) 0.004(4) C10 0.021(5) 0.024(5) 0.037(6) -0.010(4) 0.016(5) -0.006(4) C8 0.029(5) 0.016(4) 0.028(5) 0.001(4) 0.014(4) 0.002(4) C106 0.056(7) 0.030(5) 0.026(5) -0.005(4) 0.022(5) -0.006(4) C108 0.020(5) 0.044(6) 0.059(7) 0.002(5) 0.005(5) -0.010(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C16 2.002(7) . ? Fe1 C14 2.021(8) . ? Fe1 C13 2.028(6) . ? Fe1 C17 2.030(7) . ? Fe1 C15 2.035(7) . ? Fe1 C18 2.050(7) . ? Fe1 C20 2.055(6) . ? Fe1 C19 2.055(6) . ? Fe1 C11 2.061(7) . ? Fe1 C12 2.072(6) . ? Fe2 C6 2.030(7) . ? Fe2 C4 2.033(7) . ? Fe2 C3 2.042(7) . ? Fe2 C10 2.046(7) . ? Fe2 C9 2.047(7) . ? Fe2 C7 2.056(7) . ? Fe2 C8 2.060(7) . ? Fe2 C2 2.065(6) . ? Fe2 C5 2.068(7) . ? Fe2 C1 2.088(7) . ? C161 O163 1.195(8) . ? C161 O162 1.360(8) . ? C161 C16 1.494(9) . ? O162 C164 1.424(7) . ? C164 H16A 0.9800 . ? C164 H16B 0.9800 . ? C164 H16C 0.9800 . ? O103 C102 1.346(7) . ? O103 C105 1.467(9) . ? O104 C102 1.223(8) . ? O63 C61 1.216(8) . ? N101 C102 1.345(9) . ? N101 C1 1.408(8) . ? N101 H10A 0.8800 . ? C5 C4 1.428(9) . ? C5 C1 1.445(8) . ? C5 H5A 1.0000 . ? C11 C15 1.408(9) . ? C11 C12 1.410(8) . ? C11 N62 1.451(8) . ? N62 C61 1.363(8) . ? N62 H62A 0.8800 . ? C61 C6 1.491(9) . ? C6 C10 1.419(10) . ? C6 C7 1.431(8) . ? C4 C3 1.431(10) . ? C4 H4A 1.0000 . ? C3 C2 1.425(8) . ? C3 H3A 1.0000 . ? C9 C8 1.410(9) . ? C9 C10 1.443(9) . ? C9 H9A 1.0000 . ? C13 C14 1.425(9) . ? C13 C12 1.432(9) . ? C13 H13A 1.0000 . ? C20 C16 1.418(9) . ? C20 C19 1.424(8) . ? C20 H20A 1.0000 . ? C16 C17 1.422(8) . ? C2 C1 1.406(10) . ? C2 H2A 1.0000 . ? C105 C108 1.500(10) . ? C105 C107 1.514(8) . ? C105 C106 1.543(9) . ? C19 C18 1.415(9) . ? C19 H19A 1.0000 . ? C14 C15 1.413(8) . ? C14 H14A 1.0000 . ? C18 C17 1.416(9) . ? C18 H18A 1.0000 . ? C12 H12A 1.0000 . ? C7 C8 1.411(9) . ? C7 H7A 1.0000 . ? C107 H10B 0.9800 . ? C107 H10C 0.9800 . ? C107 H10D 0.9800 . ? C15 H15A 1.0000 . ? C17 H17A 1.0000 . ? C10 H10E 1.0000 . ? C8 H8A 1.0000 . ? C106 H10F 0.9800 . ? C106 H10G 0.9800 . ? C106 H10H 0.9800 . ? C108 H10I 0.9800 . ? C108 H10J 0.9800 . ? C108 H10K 0.9800 . ? 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 C16 Fe1 C14 155.1(3) . . ? C16 Fe1 C13 163.3(3) . . ? C14 Fe1 C13 41.2(2) . . ? C16 Fe1 C17 41.3(2) . . ? C14 Fe1 C17 161.1(3) . . ? C13 Fe1 C17 124.3(3) . . ? C16 Fe1 C15 121.5(3) . . ? C14 Fe1 C15 40.8(2) . . ? C13 Fe1 C15 68.9(3) . . ? C17 Fe1 C15 157.0(3) . . ? C16 Fe1 C18 68.0(3) . . ? C14 Fe1 C18 123.8(3) . . ? C13 Fe1 C18 106.3(3) . . ? C17 Fe1 C18 40.6(3) . . ? C15 Fe1 C18 161.1(3) . . ? C16 Fe1 C20 40.9(3) . . ? C14 Fe1 C20 118.6(3) . . ? C13 Fe1 C20 153.5(3) . . ? C17 Fe1 C20 69.6(3) . . ? C15 Fe1 C20 107.2(3) . . ? C18 Fe1 C20 68.4(3) . . ? C16 Fe1 C19 68.0(3) . . ? C14 Fe1 C19 105.8(3) . . ? C13 Fe1 C19 118.6(3) . . ? C17 Fe1 C19 68.7(3) . . ? C15 Fe1 C19 124.5(3) . . ? C18 Fe1 C19 40.3(2) . . ? C20 Fe1 C19 40.6(2) . . ? C16 Fe1 C11 111.3(3) . . ? C14 Fe1 C11 67.3(3) . . ? C13 Fe1 C11 67.1(2) . . ? C17 Fe1 C11 122.8(3) . . ? C15 Fe1 C11 40.2(2) . . ? C18 Fe1 C11 156.4(3) . . ? C20 Fe1 C11 127.7(3) . . ? C19 Fe1 C11 163.0(3) . . ? C16 Fe1 C12 127.1(3) . . ? C14 Fe1 C12 69.1(3) . . ? C13 Fe1 C12 40.9(2) . . ? C17 Fe1 C12 107.6(3) . . ? C15 Fe1 C12 68.9(3) . . ? C18 Fe1 C12 120.3(3) . . ? C20 Fe1 C12 164.3(3) . . ? C19 Fe1 C12 154.2(3) . . ? C11 Fe1 C12 39.9(2) . . ? C6 Fe2 C4 156.6(3) . . ? C6 Fe2 C3 161.2(3) . . ? C4 Fe2 C3 41.1(3) . . ? C6 Fe2 C10 40.8(3) . . ? C4 Fe2 C10 161.5(3) . . ? C3 Fe2 C10 123.5(3) . . ? C6 Fe2 C9 68.6(3) . . ? C4 Fe2 C9 124.6(3) . . ? C3 Fe2 C9 106.2(3) . . ? C10 Fe2 C9 41.3(2) . . ? C6 Fe2 C7 41.0(2) . . ? C4 Fe2 C7 121.0(3) . . ? C3 Fe2 C7 155.7(3) . . ? C10 Fe2 C7 69.1(3) . . ? C9 Fe2 C7 68.6(3) . . ? C6 Fe2 C8 67.5(3) . . ? C4 Fe2 C8 108.8(3) . . ? C3 Fe2 C8 120.9(3) . . ? C10 Fe2 C8 68.1(3) . . ? C9 Fe2 C8 40.2(3) . . ? C7 Fe2 C8 40.1(3) . . ? C6 Fe2 C2 125.2(3) . . ? C4 Fe2 C2 67.9(3) . . ? C3 Fe2 C2 40.6(2) . . ? C10 Fe2 C2 107.1(3) . . ? C9 Fe2 C2 120.5(3) . . ? C7 Fe2 C2 162.5(3) . . ? C8 Fe2 C2 155.8(3) . . ? C6 Fe2 C5 121.0(3) . . ? C4 Fe2 C5 40.7(3) . . ? C3 Fe2 C5 69.7(3) . . ? C10 Fe2 C5 156.0(3) . . ? C9 Fe2 C5 161.4(3) . . ? C7 Fe2 C5 107.3(3) . . ? C8 Fe2 C5 125.3(3) . . ? C2 Fe2 C5 68.9(3) . . ? C6 Fe2 C1 109.5(3) . . ? C4 Fe2 C1 66.9(3) . . ? C3 Fe2 C1 67.4(3) . . ? C10 Fe2 C1 121.4(3) . . ? C9 Fe2 C1 155.9(3) . . ? C7 Fe2 C1 126.8(3) . . ? C8 Fe2 C1 163.2(3) . . ? C2 Fe2 C1 39.6(3) . . ? C5 Fe2 C1 40.7(2) . . ? O163 C161 O162 122.8(7) . . ? O163 C161 C16 125.8(7) . . ? O162 C161 C16 111.4(6) . . ? C161 O162 C164 115.2(5) . . ? O162 C164 H16A 109.5 . . ? O162 C164 H16B 109.5 . . ? H16A C164 H16B 109.5 . . ? O162 C164 H16C 109.5 . . ? H16A C164 H16C 109.5 . . ? H16B C164 H16C 109.5 . . ? C102 O103 C105 121.1(6) . . ? C102 N101 C1 124.8(6) . . ? C102 N101 H10A 117.6 . . ? C1 N101 H10A 117.6 . . ? C4 C5 C1 104.5(6) . . ? C4 C5 Fe2 68.3(4) . . ? C1 C5 Fe2 70.4(4) . . ? C4 C5 H5A 127.7 . . ? C1 C5 H5A 127.7 . . ? Fe2 C5 H5A 127.7 . . ? C15 C11 C12 111.1(6) . . ? C15 C11 N62 129.8(6) . . ? C12 C11 N62 119.1(6) . . ? C15 C11 Fe1 68.9(4) . . ? C12 C11 Fe1 70.5(4) . . ? N62 C11 Fe1 126.7(5) . . ? C61 N62 C11 127.4(6) . . ? C61 N62 H62A 116.3 . . ? C11 N62 H62A 116.3 . . ? O63 C61 N62 122.9(7) . . ? O63 C61 C6 123.0(7) . . ? N62 C61 C6 114.1(7) . . ? C10 C6 C7 109.4(6) . . ? C10 C6 C61 128.7(7) . . ? C7 C6 C61 121.8(7) . . ? C10 C6 Fe2 70.2(4) . . ? C7 C6 Fe2 70.5(4) . . ? C61 C6 Fe2 127.1(5) . . ? O104 C102 N101 125.2(7) . . ? O104 C102 O103 124.2(8) . . ? N101 C102 O103 110.6(7) . . ? C5 C4 C3 110.5(6) . . ? C5 C4 Fe2 71.0(4) . . ? C3 C4 Fe2 69.8(4) . . ? C5 C4 H4A 124.7 . . ? C3 C4 H4A 124.7 . . ? Fe2 C4 H4A 124.7 . . ? C2 C3 C4 106.6(7) . . ? C2 C3 Fe2 70.5(4) . . ? C4 C3 Fe2 69.1(4) . . ? C2 C3 H3A 126.7 . . ? C4 C3 H3A 126.7 . . ? Fe2 C3 H3A 126.7 . . ? C8 C9 C10 107.4(7) . . ? C8 C9 Fe2 70.4(4) . . ? C10 C9 Fe2 69.3(4) . . ? C8 C9 H9A 126.3 . . ? C10 C9 H9A 126.3 . . ? Fe2 C9 H9A 126.3 . . ? C14 C13 C12 108.6(6) . . ? C14 C13 Fe1 69.1(4) . . ? C12 C13 Fe1 71.2(4) . . ? C14 C13 H13A 125.7 . . ? C12 C13 H13A 125.7 . . ? Fe1 C13 H13A 125.7 . . ? C16 C20 C19 106.0(6) . . ? C16 C20 Fe1 67.6(4) . . ? C19 C20 Fe1 69.7(4) . . ? C16 C20 H20A 127.0 . . ? C19 C20 H20A 127.0 . . ? Fe1 C20 H20A 127.0 . . ? C20 C16 C17 110.4(6) . . ? C20 C16 C161 127.4(6) . . ? C17 C16 C161 122.2(6) . . ? C20 C16 Fe1 71.5(4) . . ? C17 C16 Fe1 70.4(4) . . ? C161 C16 Fe1 123.4(5) . . ? C1 C2 C3 108.2(6) . . ? C1 C2 Fe2 71.1(4) . . ? C3 C2 Fe2 68.8(4) . . ? C1 C2 H2A 125.9 . . ? C3 C2 H2A 125.9 . . ? Fe2 C2 H2A 125.9 . . ? O103 C105 C108 113.0(7) . . ? O103 C105 C107 102.7(6) . . ? C108 C105 C107 110.9(6) . . ? O103 C105 C106 110.2(6) . . ? C108 C105 C106 110.4(6) . . ? C107 C105 C106 109.4(6) . . ? C2 C1 N101 124.0(7) . . ? C2 C1 C5 110.2(6) . . ? N101 C1 C5 125.8(7) . . ? C2 C1 Fe2 69.3(4) . . ? N101 C1 Fe2 126.9(4) . . ? C5 C1 Fe2 68.9(4) . . ? C18 C19 C20 108.6(7) . . ? C18 C19 Fe1 69.6(4) . . ? C20 C19 Fe1 69.7(4) . . ? C18 C19 H19A 125.7 . . ? C20 C19 H19A 125.7 . . ? Fe1 C19 H19A 125.7 . . ? C15 C14 C13 108.2(7) . . ? C15 C14 Fe1 70.1(4) . . ? C13 C14 Fe1 69.6(4) . . ? C15 C14 H14A 125.9 . . ? C13 C14 H14A 125.9 . . ? Fe1 C14 H14A 125.9 . . ? C19 C18 C17 109.0(6) . . ? C19 C18 Fe1 70.0(4) . . ? C17 C18 Fe1 69.0(4) . . ? C19 C18 H18A 125.5 . . ? C17 C18 H18A 125.5 . . ? Fe1 C18 H18A 125.5 . . ? C11 C12 C13 105.4(6) . . ? C11 C12 Fe1 69.6(4) . . ? C13 C12 Fe1 67.9(4) . . ? C11 C12 H12A 127.3 . . ? C13 C12 H12A 127.3 . . ? Fe1 C12 H12A 127.3 . . ? C8 C7 C6 106.3(7) . . ? C8 C7 Fe2 70.1(4) . . ? C6 C7 Fe2 68.5(4) . . ? C8 C7 H7A 126.9 . . ? C6 C7 H7A 126.9 . . ? Fe2 C7 H7A 126.9 . . ? C105 C107 H10B 109.5 . . ? C105 C107 H10C 109.5 . . ? H10B C107 H10C 109.5 . . ? C105 C107 H10D 109.5 . . ? H10B C107 H10D 109.5 . . ? H10C C107 H10D 109.5 . . ? C11 C15 C14 106.6(6) . . ? C11 C15 Fe1 70.9(4) . . ? C14 C15 Fe1 69.1(4) . . ? C11 C15 H15A 126.7 . . ? C14 C15 H15A 126.7 . . ? Fe1 C15 H15A 126.7 . . ? C18 C17 C16 106.0(6) . . ? C18 C17 Fe1 70.4(4) . . ? C16 C17 Fe1 68.3(4) . . ? C18 C17 H17A 127.0 . . ? C16 C17 H17A 127.0 . . ? Fe1 C17 H17A 127.0 . . ? C6 C10 C9 106.8(6) . . ? C6 C10 Fe2 69.0(4) . . ? C9 C10 Fe2 69.4(4) . . ? C6 C10 H10E 126.6 . . ? C9 C10 H10E 126.6 . . ? Fe2 C10 H10E 126.6 . . ? C9 C8 C7 110.1(6) . . ? C9 C8 Fe2 69.4(4) . . ? C7 C8 Fe2 69.8(4) . . ? C9 C8 H8A 124.9 . . ? C7 C8 H8A 124.9 . . ? Fe2 C8 H8A 124.9 . . ? C105 C106 H10F 109.5 . . ? C105 C106 H10G 109.5 . . ? H10F C106 H10G 109.5 . . ? C105 C106 H10H 109.5 . . ? H10F C106 H10H 109.5 . . ? H10G C106 H10H 109.5 . . ? C105 C108 H10I 109.5 . . ? C105 C108 H10J 109.5 . . ? H10I C108 H10J 109.5 . . ? C105 C108 H10K 109.5 . . ? H10I C108 H10K 109.5 . . ? H10J C108 H10K 109.5 . . ? 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 O163 C161 O162 C164 1.2(10) . . . . ? C16 C161 O162 C164 -179.4(6) . . . . ? C6 Fe2 C5 C4 -160.5(4) . . . . ? C3 Fe2 C5 C4 36.7(4) . . . . ? C10 Fe2 C5 C4 164.8(6) . . . . ? C9 Fe2 C5 C4 -43.6(10) . . . . ? C7 Fe2 C5 C4 -117.8(4) . . . . ? C8 Fe2 C5 C4 -77.4(5) . . . . ? C2 Fe2 C5 C4 80.3(4) . . . . ? C1 Fe2 C5 C4 115.3(6) . . . . ? C6 Fe2 C5 C1 84.2(5) . . . . ? C4 Fe2 C5 C1 -115.3(6) . . . . ? C3 Fe2 C5 C1 -78.6(4) . . . . ? C10 Fe2 C5 C1 49.5(8) . . . . ? C9 Fe2 C5 C1 -158.9(8) . . . . ? C7 Fe2 C5 C1 126.9(4) . . . . ? C8 Fe2 C5 C1 167.3(4) . . . . ? C2 Fe2 C5 C1 -35.1(4) . . . . ? C16 Fe1 C11 C15 114.1(4) . . . . ? C14 Fe1 C11 C15 -39.0(4) . . . . ? C13 Fe1 C11 C15 -83.9(4) . . . . ? C17 Fe1 C11 C15 159.0(4) . . . . ? C18 Fe1 C11 C15 -162.2(6) . . . . ? C20 Fe1 C11 C15 70.4(5) . . . . ? C19 Fe1 C11 C15 29.7(11) . . . . ? C12 Fe1 C11 C15 -123.1(6) . . . . ? C16 Fe1 C11 C12 -122.8(4) . . . . ? C14 Fe1 C11 C12 84.1(4) . . . . ? C13 Fe1 C11 C12 39.2(4) . . . . ? C17 Fe1 C11 C12 -77.9(5) . . . . ? C15 Fe1 C11 C12 123.1(6) . . . . ? C18 Fe1 C11 C12 -39.1(9) . . . . ? C20 Fe1 C11 C12 -166.5(4) . . . . ? C19 Fe1 C11 C12 152.8(9) . . . . ? C16 Fe1 C11 N62 -10.5(7) . . . . ? C14 Fe1 C11 N62 -163.6(7) . . . . ? C13 Fe1 C11 N62 151.5(7) . . . . ? C17 Fe1 C11 N62 34.4(7) . . . . ? C15 Fe1 C11 N62 -124.6(7) . . . . ? C18 Fe1 C11 N62 73.2(9) . . . . ? C20 Fe1 C11 N62 -54.2(7) . . . . ? C19 Fe1 C11 N62 -94.9(11) . . . . ? C12 Fe1 C11 N62 112.3(8) . . . . ? C15 C11 N62 C61 14.5(12) . . . . ? C12 C11 N62 C61 -166.9(6) . . . . ? Fe1 C11 N62 C61 106.6(7) . . . . ? C11 N62 C61 O63 4.3(11) . . . . ? C11 N62 C61 C6 -173.8(6) . . . . ? O63 C61 C6 C10 -163.6(7) . . . . ? N62 C61 C6 C10 14.5(11) . . . . ? O63 C61 C6 C7 14.1(11) . . . . ? N62 C61 C6 C7 -167.8(6) . . . . ? O63 C61 C6 Fe2 102.8(8) . . . . ? N62 C61 C6 Fe2 -79.1(8) . . . . ? C4 Fe2 C6 C10 167.5(6) . . . . ? C3 Fe2 C6 C10 -38.6(11) . . . . ? C9 Fe2 C6 C10 38.6(4) . . . . ? C7 Fe2 C6 C10 120.2(6) . . . . ? C8 Fe2 C6 C10 82.0(4) . . . . ? C2 Fe2 C6 C10 -74.4(5) . . . . ? C5 Fe2 C6 C10 -159.2(4) . . . . ? C1 Fe2 C6 C10 -115.7(4) . . . . ? C4 Fe2 C6 C7 47.3(9) . . . . ? C3 Fe2 C6 C7 -158.7(8) . . . . ? C10 Fe2 C6 C7 -120.2(6) . . . . ? C9 Fe2 C6 C7 -81.6(4) . . . . ? C8 Fe2 C6 C7 -38.1(4) . . . . ? C2 Fe2 C6 C7 165.4(4) . . . . ? C5 Fe2 C6 C7 80.6(5) . . . . ? C1 Fe2 C6 C7 124.1(5) . . . . ? C4 Fe2 C6 C61 -68.4(10) . . . . ? C3 Fe2 C6 C61 85.6(12) . . . . ? C10 Fe2 C6 C61 124.1(8) . . . . ? C9 Fe2 C6 C61 162.7(8) . . . . ? C7 Fe2 C6 C61 -115.7(9) . . . . ? C8 Fe2 C6 C61 -153.8(8) . . . . ? C2 Fe2 C6 C61 49.7(8) . . . . ? C5 Fe2 C6 C61 -35.1(8) . . . . ? C1 Fe2 C6 C61 8.4(8) . . . . ? C1 N101 C102 O104 -4.4(11) . . . . ? C1 N101 C102 O103 174.9(5) . . . . ? C105 O103 C102 O104 5.9(10) . . . . ? C105 O103 C102 N101 -173.4(6) . . . . ? C1 C5 C4 C3 2.9(8) . . . . ? Fe2 C5 C4 C3 -58.7(5) . . . . ? C1 C5 C4 Fe2 61.6(4) . . . . ? C6 Fe2 C4 C5 46.1(8) . . . . ? C3 Fe2 C4 C5 -121.5(6) . . . . ? C10 Fe2 C4 C5 -160.4(8) . . . . ? C9 Fe2 C4 C5 164.5(4) . . . . ? C7 Fe2 C4 C5 80.4(5) . . . . ? C8 Fe2 C4 C5 122.7(4) . . . . ? C2 Fe2 C4 C5 -82.8(4) . . . . ? C1 Fe2 C4 C5 -39.8(4) . . . . ? C6 Fe2 C4 C3 167.6(6) . . . . ? C10 Fe2 C4 C3 -38.9(10) . . . . ? C9 Fe2 C4 C3 -74.0(5) . . . . ? C7 Fe2 C4 C3 -158.2(4) . . . . ? C8 Fe2 C4 C3 -115.8(4) . . . . ? C2 Fe2 C4 C3 38.6(4) . . . . ? C5 Fe2 C4 C3 121.5(6) . . . . ? C1 Fe2 C4 C3 81.6(4) . . . . ? C5 C4 C3 C2 -1.6(8) . . . . ? Fe2 C4 C3 C2 -61.0(5) . . . . ? C5 C4 C3 Fe2 59.4(5) . . . . ? C6 Fe2 C3 C2 -47.3(11) . . . . ? C4 Fe2 C3 C2 117.3(6) . . . . ? C10 Fe2 C3 C2 -76.5(5) . . . . ? C9 Fe2 C3 C2 -118.3(4) . . . . ? C7 Fe2 C3 C2 168.0(7) . . . . ? C8 Fe2 C3 C2 -159.3(4) . . . . ? C5 Fe2 C3 C2 80.9(4) . . . . ? C1 Fe2 C3 C2 37.1(4) . . . . ? C6 Fe2 C3 C4 -164.6(8) . . . . ? C10 Fe2 C3 C4 166.2(4) . . . . ? C9 Fe2 C3 C4 124.5(4) . . . . ? C7 Fe2 C3 C4 50.8(9) . . . . ? C8 Fe2 C3 C4 83.4(5) . . . . ? C2 Fe2 C3 C4 -117.3(6) . . . . ? C5 Fe2 C3 C4 -36.4(4) . . . . ? C1 Fe2 C3 C4 -80.2(5) . . . . ? C6 Fe2 C9 C8 80.1(4) . . . . ? C4 Fe2 C9 C8 -77.8(5) . . . . ? C3 Fe2 C9 C8 -119.0(4) . . . . ? C10 Fe2 C9 C8 118.2(6) . . . . ? C7 Fe2 C9 C8 35.9(4) . . . . ? C2 Fe2 C9 C8 -160.7(4) . . . . ? C5 Fe2 C9 C8 -44.7(10) . . . . ? C1 Fe2 C9 C8 170.3(6) . . . . ? C6 Fe2 C9 C10 -38.1(4) . . . . ? C4 Fe2 C9 C10 164.0(4) . . . . ? C3 Fe2 C9 C10 122.8(4) . . . . ? C7 Fe2 C9 C10 -82.3(4) . . . . ? C8 Fe2 C9 C10 -118.2(6) . . . . ? C2 Fe2 C9 C10 81.1(5) . . . . ? C5 Fe2 C9 C10 -162.9(8) . . . . ? C1 Fe2 C9 C10 52.1(8) . . . . ? C16 Fe1 C13 C14 169.4(8) . . . . ? C17 Fe1 C13 C14 -163.7(4) . . . . ? C15 Fe1 C13 C14 37.6(4) . . . . ? C18 Fe1 C13 C14 -123.0(4) . . . . ? C20 Fe1 C13 C14 -48.8(8) . . . . ? C19 Fe1 C13 C14 -81.1(5) . . . . ? C11 Fe1 C13 C14 81.1(4) . . . . ? C12 Fe1 C13 C14 119.4(6) . . . . ? C16 Fe1 C13 C12 50.0(11) . . . . ? C14 Fe1 C13 C12 -119.4(6) . . . . ? C17 Fe1 C13 C12 76.9(5) . . . . ? C15 Fe1 C13 C12 -81.7(4) . . . . ? C18 Fe1 C13 C12 117.6(4) . . . . ? C20 Fe1 C13 C12 -168.2(6) . . . . ? C19 Fe1 C13 C12 159.5(4) . . . . ? C11 Fe1 C13 C12 -38.3(4) . . . . ? C14 Fe1 C20 C16 161.4(4) . . . . ? C13 Fe1 C20 C16 -164.2(6) . . . . ? C17 Fe1 C20 C16 -37.3(4) . . . . ? C15 Fe1 C20 C16 118.6(4) . . . . ? C18 Fe1 C20 C16 -80.9(4) . . . . ? C19 Fe1 C20 C16 -118.0(6) . . . . ? C11 Fe1 C20 C16 79.0(5) . . . . ? C12 Fe1 C20 C16 45.4(13) . . . . ? C16 Fe1 C20 C19 118.0(6) . . . . ? C14 Fe1 C20 C19 -80.6(5) . . . . ? C13 Fe1 C20 C19 -46.2(8) . . . . ? C17 Fe1 C20 C19 80.7(4) . . . . ? C15 Fe1 C20 C19 -123.4(4) . . . . ? C18 Fe1 C20 C19 37.1(4) . . . . ? C11 Fe1 C20 C19 -163.0(4) . . . . ? C12 Fe1 C20 C19 163.4(10) . . . . ? C19 C20 C16 C17 0.4(8) . . . . ? Fe1 C20 C16 C17 59.9(5) . . . . ? C19 C20 C16 C161 -177.9(7) . . . . ? Fe1 C20 C16 C161 -118.4(7) . . . . ? C19 C20 C16 Fe1 -59.5(5) . . . . ? O163 C161 C16 C20 180.0(7) . . . . ? O162 C161 C16 C20 0.6(10) . . . . ? O163 C161 C16 C17 1.8(12) . . . . ? O162 C161 C16 C17 -177.5(6) . . . . ? O163 C161 C16 Fe1 88.4(9) . . . . ? O162 C161 C16 Fe1 -90.9(6) . . . . ? C14 Fe1 C16 C20 -41.7(8) . . . . ? C13 Fe1 C16 C20 155.1(8) . . . . ? C17 Fe1 C16 C20 120.6(6) . . . . ? C15 Fe1 C16 C20 -79.7(5) . . . . ? C18 Fe1 C16 C20 81.9(4) . . . . ? C19 Fe1 C16 C20 38.3(4) . . . . ? C11 Fe1 C16 C20 -123.5(4) . . . . ? C12 Fe1 C16 C20 -166.0(4) . . . . ? C14 Fe1 C16 C17 -162.3(6) . . . . ? C13 Fe1 C16 C17 34.5(11) . . . . ? C15 Fe1 C16 C17 159.7(4) . . . . ? C18 Fe1 C16 C17 -38.7(4) . . . . ? C20 Fe1 C16 C17 -120.6(6) . . . . ? C19 Fe1 C16 C17 -82.3(4) . . . . ? C11 Fe1 C16 C17 115.9(4) . . . . ? C12 Fe1 C16 C17 73.4(5) . . . . ? C14 Fe1 C16 C161 81.5(9) . . . . ? C13 Fe1 C16 C161 -81.7(11) . . . . ? C17 Fe1 C16 C161 -116.2(7) . . . . ? C15 Fe1 C16 C161 43.5(7) . . . . ? C18 Fe1 C16 C161 -154.9(7) . . . . ? C20 Fe1 C16 C161 123.2(8) . . . . ? C19 Fe1 C16 C161 161.4(7) . . . . ? C11 Fe1 C16 C161 -0.3(7) . . . . ? C12 Fe1 C16 C161 -42.8(7) . . . . ? C4 C3 C2 C1 -0.5(8) . . . . ? Fe2 C3 C2 C1 -60.5(5) . . . . ? C4 C3 C2 Fe2 60.0(5) . . . . ? C6 Fe2 C2 C1 -77.8(5) . . . . ? C4 Fe2 C2 C1 80.0(5) . . . . ? C3 Fe2 C2 C1 119.1(6) . . . . ? C10 Fe2 C2 C1 -118.9(4) . . . . ? C9 Fe2 C2 C1 -161.9(4) . . . . ? C7 Fe2 C2 C1 -44.4(11) . . . . ? C8 Fe2 C2 C1 166.7(6) . . . . ? C5 Fe2 C2 C1 36.0(4) . . . . ? C6 Fe2 C2 C3 163.2(5) . . . . ? C4 Fe2 C2 C3 -39.1(5) . . . . ? C10 Fe2 C2 C3 122.0(5) . . . . ? C9 Fe2 C2 C3 79.0(5) . . . . ? C7 Fe2 C2 C3 -163.5(9) . . . . ? C8 Fe2 C2 C3 47.7(9) . . . . ? C5 Fe2 C2 C3 -83.0(5) . . . . ? C1 Fe2 C2 C3 -119.1(6) . . . . ? C102 O103 C105 C108 -64.1(8) . . . . ? C102 O103 C105 C107 176.4(6) . . . . ? C102 O103 C105 C106 59.9(8) . . . . ? C3 C2 C1 N101 -179.6(6) . . . . ? Fe2 C2 C1 N101 121.3(6) . . . . ? C3 C2 C1 C5 2.3(8) . . . . ? Fe2 C2 C1 C5 -56.7(5) . . . . ? C3 C2 C1 Fe2 59.1(4) . . . . ? C102 N101 C1 C2 178.1(6) . . . . ? C102 N101 C1 C5 -4.1(10) . . . . ? C102 N101 C1 Fe2 -93.3(8) . . . . ? C4 C5 C1 C2 -3.2(8) . . . . ? Fe2 C5 C1 C2 57.0(5) . . . . ? C4 C5 C1 N101 178.8(6) . . . . ? Fe2 C5 C1 N101 -121.1(6) . . . . ? C4 C5 C1 Fe2 -60.2(4) . . . . ? C6 Fe2 C1 C2 122.1(4) . . . . ? C4 Fe2 C1 C2 -82.8(5) . . . . ? C3 Fe2 C1 C2 -38.0(4) . . . . ? C10 Fe2 C1 C2 78.5(5) . . . . ? C9 Fe2 C1 C2 41.0(8) . . . . ? C7 Fe2 C1 C2 164.8(4) . . . . ? C8 Fe2 C1 C2 -161.0(9) . . . . ? C5 Fe2 C1 C2 -122.7(6) . . . . ? C6 Fe2 C1 N101 4.4(8) . . . . ? C4 Fe2 C1 N101 159.5(8) . . . . ? C3 Fe2 C1 N101 -155.7(8) . . . . ? C10 Fe2 C1 N101 -39.1(8) . . . . ? C9 Fe2 C1 N101 -76.7(11) . . . . ? C7 Fe2 C1 N101 47.1(8) . . . . ? C8 Fe2 C1 N101 81.3(12) . . . . ? C2 Fe2 C1 N101 -117.7(9) . . . . ? C5 Fe2 C1 N101 119.6(9) . . . . ? C6 Fe2 C1 C5 -115.2(4) . . . . ? C4 Fe2 C1 C5 39.9(4) . . . . ? C3 Fe2 C1 C5 84.7(4) . . . . ? C10 Fe2 C1 C5 -158.7(4) . . . . ? C9 Fe2 C1 C5 163.7(6) . . . . ? C7 Fe2 C1 C5 -72.5(5) . . . . ? C8 Fe2 C1 C5 -38.3(11) . . . . ? C2 Fe2 C1 C5 122.7(6) . . . . ? C16 C20 C19 C18 -0.8(8) . . . . ? Fe1 C20 C19 C18 -58.9(5) . . . . ? C16 C20 C19 Fe1 58.1(5) . . . . ? C16 Fe1 C19 C18 81.5(4) . . . . ? C14 Fe1 C19 C18 -124.1(4) . . . . ? C13 Fe1 C19 C18 -81.5(5) . . . . ? C17 Fe1 C19 C18 36.9(4) . . . . ? C15 Fe1 C19 C18 -164.5(4) . . . . ? C20 Fe1 C19 C18 120.0(6) . . . . ? C11 Fe1 C19 C18 172.7(9) . . . . ? C12 Fe1 C19 C18 -49.7(9) . . . . ? C16 Fe1 C19 C20 -38.6(4) . . . . ? C14 Fe1 C19 C20 115.9(5) . . . . ? C13 Fe1 C19 C20 158.4(4) . . . . ? C17 Fe1 C19 C20 -83.1(5) . . . . ? C15 Fe1 C19 C20 75.4(5) . . . . ? C18 Fe1 C19 C20 -120.0(6) . . . . ? C11 Fe1 C19 C20 52.6(11) . . . . ? C12 Fe1 C19 C20 -169.7(6) . . . . ? C12 C13 C14 C15 0.8(8) . . . . ? Fe1 C13 C14 C15 -59.7(5) . . . . ? C12 C13 C14 Fe1 60.5(5) . . . . ? C16 Fe1 C14 C15 -53.5(8) . . . . ? C13 Fe1 C14 C15 119.2(6) . . . . ? C17 Fe1 C14 C15 164.9(8) . . . . ? C18 Fe1 C14 C15 -165.2(4) . . . . ? C20 Fe1 C14 C15 -83.3(4) . . . . ? C19 Fe1 C14 C15 -125.1(4) . . . . ? C11 Fe1 C14 C15 38.5(4) . . . . ? C12 Fe1 C14 C15 81.6(4) . . . . ? C16 Fe1 C14 C13 -172.8(6) . . . . ? C17 Fe1 C14 C13 45.7(10) . . . . ? C15 Fe1 C14 C13 -119.2(6) . . . . ? C18 Fe1 C14 C13 75.5(5) . . . . ? C20 Fe1 C14 C13 157.5(4) . . . . ? C19 Fe1 C14 C13 115.7(4) . . . . ? C11 Fe1 C14 C13 -80.7(4) . . . . ? C12 Fe1 C14 C13 -37.6(4) . . . . ? C20 C19 C18 C17 0.9(8) . . . . ? Fe1 C19 C18 C17 -58.1(5) . . . . ? C20 C19 C18 Fe1 59.0(5) . . . . ? C16 Fe1 C18 C19 -81.4(4) . . . . ? C14 Fe1 C18 C19 73.6(5) . . . . ? C13 Fe1 C18 C19 115.2(4) . . . . ? C17 Fe1 C18 C19 -120.7(6) . . . . ? C15 Fe1 C18 C19 42.7(10) . . . . ? C20 Fe1 C18 C19 -37.3(4) . . . . ? C11 Fe1 C18 C19 -174.7(6) . . . . ? C12 Fe1 C18 C19 157.4(4) . . . . ? C16 Fe1 C18 C17 39.3(4) . . . . ? C14 Fe1 C18 C17 -165.7(4) . . . . ? C13 Fe1 C18 C17 -124.0(4) . . . . ? C15 Fe1 C18 C17 163.4(7) . . . . ? C20 Fe1 C18 C17 83.5(4) . . . . ? C19 Fe1 C18 C17 120.7(6) . . . . ? C11 Fe1 C18 C17 -53.9(8) . . . . ? C12 Fe1 C18 C17 -81.9(5) . . . . ? C15 C11 C12 C13 -1.9(8) . . . . ? N62 C11 C12 C13 179.3(6) . . . . ? Fe1 C11 C12 C13 -58.8(5) . . . . ? C15 C11 C12 Fe1 56.9(5) . . . . ? N62 C11 C12 Fe1 -121.9(6) . . . . ? C14 C13 C12 C11 0.7(8) . . . . ? Fe1 C13 C12 C11 59.9(5) . . . . ? C14 C13 C12 Fe1 -59.2(5) . . . . ? C16 Fe1 C12 C11 78.9(5) . . . . ? C14 Fe1 C12 C11 -79.2(4) . . . . ? C13 Fe1 C12 C11 -117.2(6) . . . . ? C17 Fe1 C12 C11 120.5(4) . . . . ? C15 Fe1 C12 C11 -35.4(4) . . . . ? C18 Fe1 C12 C11 163.0(4) . . . . ? C20 Fe1 C12 C11 43.1(13) . . . . ? C19 Fe1 C12 C11 -162.1(6) . . . . ? C16 Fe1 C12 C13 -164.0(4) . . . . ? C14 Fe1 C12 C13 37.9(4) . . . . ? C17 Fe1 C12 C13 -122.4(4) . . . . ? C15 Fe1 C12 C13 81.7(5) . . . . ? C18 Fe1 C12 C13 -79.8(5) . . . . ? C20 Fe1 C12 C13 160.3(10) . . . . ? C19 Fe1 C12 C13 -45.0(9) . . . . ? C11 Fe1 C12 C13 117.2(6) . . . . ? C10 C6 C7 C8 0.6(8) . . . . ? C61 C6 C7 C8 -177.5(6) . . . . ? Fe2 C6 C7 C8 60.3(5) . . . . ? C10 C6 C7 Fe2 -59.6(5) . . . . ? C61 C6 C7 Fe2 122.3(7) . . . . ? C6 Fe2 C7 C8 -117.6(6) . . . . ? C4 Fe2 C7 C8 82.4(5) . . . . ? C3 Fe2 C7 C8 45.9(9) . . . . ? C10 Fe2 C7 C8 -80.4(5) . . . . ? C9 Fe2 C7 C8 -36.0(4) . . . . ? C2 Fe2 C7 C8 -160.8(9) . . . . ? C5 Fe2 C7 C8 124.8(4) . . . . ? C1 Fe2 C7 C8 165.4(4) . . . . ? C4 Fe2 C7 C6 -160.0(4) . . . . ? C3 Fe2 C7 C6 163.5(7) . . . . ? C10 Fe2 C7 C6 37.2(4) . . . . ? C9 Fe2 C7 C6 81.6(5) . . . . ? C8 Fe2 C7 C6 117.6(6) . . . . ? C2 Fe2 C7 C6 -43.2(12) . . . . ? C5 Fe2 C7 C6 -117.7(4) . . . . ? C1 Fe2 C7 C6 -77.1(5) . . . . ? C12 C11 C15 C14 2.4(8) . . . . ? N62 C11 C15 C14 -178.9(7) . . . . ? Fe1 C11 C15 C14 60.2(5) . . . . ? C12 C11 C15 Fe1 -57.8(5) . . . . ? N62 C11 C15 Fe1 120.9(8) . . . . ? C13 C14 C15 C11 -1.9(8) . . . . ? Fe1 C14 C15 C11 -61.3(5) . . . . ? C13 C14 C15 Fe1 59.5(5) . . . . ? C16 Fe1 C15 C11 -86.3(4) . . . . ? C14 Fe1 C15 C11 117.1(5) . . . . ? C13 Fe1 C15 C11 79.1(4) . . . . ? C17 Fe1 C15 C11 -50.4(8) . . . . ? C18 Fe1 C15 C11 157.9(7) . . . . ? C20 Fe1 C15 C11 -128.7(4) . . . . ? C19 Fe1 C15 C11 -169.9(4) . . . . ? C12 Fe1 C15 C11 35.2(4) . . . . ? C16 Fe1 C15 C14 156.6(4) . . . . ? C13 Fe1 C15 C14 -38.0(4) . . . . ? C17 Fe1 C15 C14 -167.6(6) . . . . ? C18 Fe1 C15 C14 40.8(10) . . . . ? C20 Fe1 C15 C14 114.2(4) . . . . ? C19 Fe1 C15 C14 73.0(5) . . . . ? C11 Fe1 C15 C14 -117.1(5) . . . . ? C12 Fe1 C15 C14 -82.0(4) . . . . ? C19 C18 C17 C16 -0.6(8) . . . . ? Fe1 C18 C17 C16 -59.3(5) . . . . ? C19 C18 C17 Fe1 58.7(5) . . . . ? C20 C16 C17 C18 0.1(8) . . . . ? C161 C16 C17 C18 178.5(6) . . . . ? Fe1 C16 C17 C18 60.7(5) . . . . ? C20 C16 C17 Fe1 -60.6(5) . . . . ? C161 C16 C17 Fe1 117.8(6) . . . . ? C16 Fe1 C17 C18 -117.1(6) . . . . ? C14 Fe1 C17 C18 39.4(10) . . . . ? C13 Fe1 C17 C18 74.2(5) . . . . ? C15 Fe1 C17 C18 -166.3(6) . . . . ? C20 Fe1 C17 C18 -80.2(4) . . . . ? C19 Fe1 C17 C18 -36.7(4) . . . . ? C11 Fe1 C17 C18 157.4(4) . . . . ? C12 Fe1 C17 C18 116.2(4) . . . . ? C14 Fe1 C17 C16 156.6(8) . . . . ? C13 Fe1 C17 C16 -168.6(4) . . . . ? C15 Fe1 C17 C16 -49.2(8) . . . . ? C18 Fe1 C17 C16 117.1(6) . . . . ? C20 Fe1 C17 C16 37.0(4) . . . . ? C19 Fe1 C17 C16 80.5(4) . . . . ? C11 Fe1 C17 C16 -85.5(4) . . . . ? C12 Fe1 C17 C16 -126.6(4) . . . . ? C7 C6 C10 C9 0.4(8) . . . . ? C61 C6 C10 C9 178.4(6) . . . . ? Fe2 C6 C10 C9 -59.4(5) . . . . ? C7 C6 C10 Fe2 59.8(5) . . . . ? C61 C6 C10 Fe2 -122.3(7) . . . . ? C8 C9 C10 C6 -1.3(8) . . . . ? Fe2 C9 C10 C6 59.1(5) . . . . ? C8 C9 C10 Fe2 -60.5(5) . . . . ? C4 Fe2 C10 C6 -164.2(8) . . . . ? C3 Fe2 C10 C6 166.1(4) . . . . ? C9 Fe2 C10 C6 -118.3(6) . . . . ? C7 Fe2 C10 C6 -37.4(4) . . . . ? C8 Fe2 C10 C6 -80.6(4) . . . . ? C2 Fe2 C10 C6 124.6(4) . . . . ? C5 Fe2 C10 C6 48.3(8) . . . . ? C1 Fe2 C10 C6 83.8(5) . . . . ? C6 Fe2 C10 C9 118.3(6) . . . . ? C4 Fe2 C10 C9 -45.9(10) . . . . ? C3 Fe2 C10 C9 -75.6(5) . . . . ? C7 Fe2 C10 C9 81.0(4) . . . . ? C8 Fe2 C10 C9 37.8(4) . . . . ? C2 Fe2 C10 C9 -117.1(4) . . . . ? C5 Fe2 C10 C9 166.7(6) . . . . ? C1 Fe2 C10 C9 -157.8(4) . . . . ? C10 C9 C8 C7 1.8(8) . . . . ? Fe2 C9 C8 C7 -58.0(5) . . . . ? C10 C9 C8 Fe2 59.7(5) . . . . ? C6 C7 C8 C9 -1.5(8) . . . . ? Fe2 C7 C8 C9 57.7(5) . . . . ? C6 C7 C8 Fe2 -59.2(4) . . . . ? C6 Fe2 C8 C9 -83.0(4) . . . . ? C4 Fe2 C8 C9 121.8(4) . . . . ? C3 Fe2 C8 C9 78.2(5) . . . . ? C10 Fe2 C8 C9 -38.8(4) . . . . ? C7 Fe2 C8 C9 -122.0(6) . . . . ? C2 Fe2 C8 C9 44.1(8) . . . . ? C5 Fe2 C8 C9 164.0(4) . . . . ? C1 Fe2 C8 C9 -166.3(8) . . . . ? C6 Fe2 C8 C7 39.0(4) . . . . ? C4 Fe2 C8 C7 -116.3(4) . . . . ? C3 Fe2 C8 C7 -159.9(4) . . . . ? C10 Fe2 C8 C7 83.2(5) . . . . ? C9 Fe2 C8 C7 122.0(6) . . . . ? C2 Fe2 C8 C7 166.0(6) . . . . ? C5 Fe2 C8 C7 -74.0(5) . . . . ? C1 Fe2 C8 C7 -44.3(11) . . . . ? 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 N101 H10A O63 0.88 2.54 3.302(8) 145.9 4_565 N62 H62A O63 0.88 2.87 3.589(7) 140.3 4_565 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.439 _refine_diff_density_min -0.633 _refine_diff_density_rms 0.103 # Attachment '- FmocFcaOMe.CIF' #============================================================================== data_ds17 _database_code_depnum_ccdc_archive 'CCDC 797409' #TrackingRef '- FmocFcaOMe.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; '1'-(fluorenylmethoxycarbonylamino)-ferrocene-1-carboxylic acid methyl ester' ; _chemical_name_common ;'1'-(fluorenylmethoxycarbonylamino)-ferrocene-1-carboxylic acid methyl ester' ; _chemical_melting_point 406 _chemical_formula_moiety 'C27 H23 Fe N O4' _chemical_formula_sum 'C27 H23 Fe N O4' _chemical_formula_weight 481.31 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5978(5) _cell_length_b 13.1099(6) _cell_length_c 17.8502(8) _cell_angle_alpha 82.6840(10) _cell_angle_beta 74.9570(10) _cell_angle_gamma 66.8760(10) _cell_volume 2201.72(18) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 27.98 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.452 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000 _exptl_absorpt_coefficient_mu 0.720 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.88270 _exptl_absorpt_correction_T_max 1.15637 _exptl_absorpt_process_details MULABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25637 _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_av_sigmaI/netI 0.0654 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 27.98 _reflns_number_total 10561 _reflns_number_gt 6887 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10561 _refine_ls_number_parameters 595 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0640 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0881 _refine_ls_wR_factor_gt 0.0795 _refine_ls_goodness_of_fit_ref 0.900 _refine_ls_restrained_S_all 0.900 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.69783(3) 0.04697(2) 0.047085(15) 0.01587(7) Uani 1 1 d . . . O53 O 0.55061(14) -0.19103(11) 0.28399(7) 0.0235(3) Uani 1 1 d . . . O54 O 0.47850(15) -0.16373(12) 0.17134(8) 0.0306(3) Uani 1 1 d . . . O102 O 0.40117(14) 0.13837(13) 0.21965(8) 0.0318(4) Uani 1 1 d . . . C56 C 0.5182(2) -0.36816(15) 0.29908(11) 0.0218(4) Uani 1 1 d . . . H56A H 0.5609 -0.3769 0.2434 0.026 Uiso 1 1 calc R . . O103 O 0.59032(15) 0.12530(13) 0.25992(8) 0.0319(4) Uani 1 1 d . . . N51 N 0.67311(17) -0.13386(13) 0.17896(9) 0.0213(4) Uani 1 1 d . . . H51A H 0.7198 -0.1314 0.2111 0.026 Uiso 1 1 calc R . . C52 C 0.5605(2) -0.16274(15) 0.20722(11) 0.0201(4) Uani 1 1 d . . . C57 C 0.4121(2) -0.42389(16) 0.32222(11) 0.0245(4) Uani 1 1 d . . . C58 C 0.4584(2) -0.51515(16) 0.37259(12) 0.0284(5) Uani 1 1 d . . . C55 C 0.4520(2) -0.24519(15) 0.31706(11) 0.0229(4) Uani 1 1 d . . . H55A H 0.3686 -0.2101 0.2961 0.027 Uiso 1 1 calc R . . H55B H 0.4232 -0.2367 0.3728 0.027 Uiso 1 1 calc R . . C4 C 0.6477(2) -0.08715(15) 0.03964(11) 0.0200(4) Uani 1 1 d . . . H4A H 0.5529 -0.0861 0.0447 0.024 Uiso 1 1 calc R . . C6 C 0.7237(2) 0.16736(15) 0.09618(11) 0.0219(4) Uani 1 1 d . . . H6A H 0.7945 0.1565 0.1256 0.026 Uiso 1 1 calc R . . C5 C 0.71925(19) -0.10756(15) 0.10075(11) 0.0182(4) Uani 1 1 d . . . C512 C 0.2878(2) -0.39827(17) 0.30014(13) 0.0322(5) Uani 1 1 d . . . H51B H 0.2570 -0.3376 0.2670 0.039 Uiso 1 1 calc R . . C101 C 0.5296(2) 0.14152(16) 0.20793(11) 0.0214(4) Uani 1 1 d . . . C1 C 0.8528(2) -0.09905(15) 0.06931(11) 0.0204(4) Uani 1 1 d . . . H1A H 0.9235 -0.1078 0.0983 0.025 Uiso 1 1 calc R . . C9 C 0.5166(2) 0.18623(15) 0.06404(11) 0.0210(4) Uani 1 1 d . . . H9A H 0.4212 0.1893 0.0680 0.025 Uiso 1 1 calc R . . C514 C 0.6281(2) -0.43616(16) 0.34450(11) 0.0249(4) Uani 1 1 d . . . C3 C 0.7399(2) -0.06972(15) -0.03033(11) 0.0226(4) Uani 1 1 d . . . H3A H 0.7199 -0.0553 -0.0821 0.027 Uiso 1 1 calc R . . C2 C 0.8662(2) -0.07714(16) -0.01189(11) 0.0235(4) Uani 1 1 d . . . H2A H 0.9482 -0.0688 -0.0488 0.028 Uiso 1 1 calc R . . C7 C 0.7385(2) 0.18822(16) 0.01475(12) 0.0259(5) Uani 1 1 d . . . H7A H 0.8230 0.1924 -0.0220 0.031 Uiso 1 1 calc R . . C10 C 0.58511(19) 0.16646(15) 0.12697(11) 0.0191(4) Uani 1 1 d . . . C518 C 0.6761(3) -0.59438(19) 0.43457(14) 0.0421(6) Uani 1 1 d . . . H51C H 0.6530 -0.6524 0.4619 0.051 Uiso 1 1 calc R . . C8 C 0.6118(2) 0.20008(15) -0.00489(11) 0.0248(4) Uani 1 1 d . . . H8A H 0.5943 0.2135 -0.0572 0.030 Uiso 1 1 calc R . . C515 C 0.7485(2) -0.42208(18) 0.34974(13) 0.0335(5) Uani 1 1 d . . . H51D H 0.7740 -0.3659 0.3212 0.040 Uiso 1 1 calc R . . C104 C 0.3404(2) 0.1130(2) 0.29850(12) 0.0457(7) Uani 1 1 d . . . H10A H 0.2485 0.1132 0.3015 0.069 Uiso 1 1 calc R . . H10B H 0.3324 0.1679 0.3321 0.069 Uiso 1 1 calc R . . H10C H 0.3997 0.0412 0.3143 0.069 Uiso 1 1 calc R . . C510 C 0.2547(3) -0.5542(2) 0.37721(16) 0.0497(7) Uani 1 1 d . . . H51E H 0.2005 -0.5972 0.3957 0.060 Uiso 1 1 calc R . . C59 C 0.3794(3) -0.58116(19) 0.39940(15) 0.0435(6) Uani 1 1 d . . . H59A H 0.4103 -0.6426 0.4319 0.052 Uiso 1 1 calc R . . C513 C 0.5915(2) -0.52190(16) 0.38694(12) 0.0288(5) Uani 1 1 d . . . C511 C 0.2088(2) -0.46399(19) 0.32783(15) 0.0423(6) Uani 1 1 d . . . H51F H 0.1247 -0.4473 0.3131 0.051 Uiso 1 1 calc R . . C517 C 0.7937(3) -0.5786(2) 0.44032(15) 0.0478(7) Uani 1 1 d . . . H51G H 0.8498 -0.6255 0.4726 0.057 Uiso 1 1 calc R . . C516 C 0.8302(2) -0.4933(2) 0.39844(15) 0.0432(6) Uani 1 1 d . . . H51H H 0.9103 -0.4840 0.4031 0.052 Uiso 1 1 calc R . . Fe2 Fe 0.79743(3) 0.94419(2) 0.455672(15) 0.01628(7) Uani 1 1 d . . . O33 O 0.92069(14) 1.18743(10) 0.21786(7) 0.0221(3) Uani 1 1 d . . . O34 O 0.99538(14) 1.17239(12) 0.32897(8) 0.0285(3) Uani 1 1 d . . . O42 O 1.07824(14) 0.87811(11) 0.27827(7) 0.0257(3) Uani 1 1 d . . . C35 C 0.9964(2) 1.25862(15) 0.18269(11) 0.0220(4) Uani 1 1 d . . . H35A H 1.0231 1.2510 0.1268 0.026 Uiso 1 1 calc R . . H35B H 1.0819 1.2362 0.2014 0.026 Uiso 1 1 calc R . . O43 O 0.89591(16) 0.86911(13) 0.24201(8) 0.0365(4) Uani 1 1 d . . . N31 N 0.80907(16) 1.12760(13) 0.32526(9) 0.0209(4) Uani 1 1 d . . . H31A H 0.7630 1.1214 0.2941 0.025 Uiso 1 1 calc R . . C36 C 0.9057(2) 1.37947(15) 0.20215(11) 0.0216(4) Uani 1 1 d . . . H36A H 0.8797 1.3885 0.2584 0.026 Uiso 1 1 calc R . . C37 C 0.7744(2) 1.42419(15) 0.16952(11) 0.0226(4) Uani 1 1 d . . . C22 C 0.7682(2) 1.10013(14) 0.40366(11) 0.0185(4) Uani 1 1 d . . . C23 C 0.8442(2) 1.08013(15) 0.46314(11) 0.0199(4) Uani 1 1 d . . . H23A H 0.9385 1.0810 0.4564 0.024 Uiso 1 1 calc R . . C38 C 0.6617(2) 1.39116(16) 0.18477(13) 0.0287(5) Uani 1 1 d . . . H38A H 0.6571 1.3345 0.2211 0.034 Uiso 1 1 calc R . . C32 C 0.9160(2) 1.16323(15) 0.29509(11) 0.0196(4) Uani 1 1 d . . . C21 C 0.63647(19) 1.08922(15) 0.43788(11) 0.0207(4) Uani 1 1 d . . . H21A H 0.5635 1.0974 0.4108 0.025 Uiso 1 1 calc R . . C41 C 0.9579(2) 0.86012(16) 0.29216(11) 0.0219(4) Uani 1 1 d . . . C312 C 0.7788(2) 1.51198(16) 0.11595(12) 0.0264(5) Uani 1 1 d . . . C28 C 0.9120(2) 0.82900(15) 0.37302(11) 0.0192(4) Uani 1 1 d . . . C27 C 0.7782(2) 0.82040(15) 0.40631(12) 0.0235(4) Uani 1 1 d . . . H27A H 0.7060 0.8290 0.3784 0.028 Uiso 1 1 calc R . . C314 C 0.9829(2) 1.45445(16) 0.16230(12) 0.0269(5) Uani 1 1 d . . . C39 C 0.5551(2) 1.44359(18) 0.14521(15) 0.0381(6) Uani 1 1 d . . . H39A H 0.4796 1.4207 0.1546 0.046 Uiso 1 1 calc R . . C29 C 0.9844(2) 0.81169(15) 0.43439(11) 0.0210(4) Uani 1 1 d . . . H29A H 1.0782 0.8130 0.4289 0.025 Uiso 1 1 calc R . . C26 C 0.7690(2) 0.79682(16) 0.48658(12) 0.0263(5) Uani 1 1 d . . . H26A H 0.6882 0.7877 0.5242 0.032 Uiso 1 1 calc R . . C45 C 1.1316(2) 0.9058(2) 0.19845(12) 0.0374(6) Uani 1 1 d . . . H45A H 1.2179 0.9165 0.1940 0.056 Uiso 1 1 calc R . . H45B H 1.0633 0.9728 0.1824 0.056 Uiso 1 1 calc R . . H45C H 1.1490 0.8465 0.1660 0.056 Uiso 1 1 calc R . . C24 C 0.7575(2) 1.05902(15) 0.53361(11) 0.0227(4) Uani 1 1 d . . . H24A H 0.7816 1.0433 0.5844 0.027 Uiso 1 1 calc R . . C315 C 1.1102(3) 1.45330(19) 0.16877(15) 0.0419(6) Uani 1 1 d . . . H31B H 1.1605 1.4028 0.2021 0.050 Uiso 1 1 calc R . . C25 C 0.6296(2) 1.06516(16) 0.51840(11) 0.0244(4) Uani 1 1 d . . . H25A H 0.5505 1.0545 0.5567 0.029 Uiso 1 1 calc R . . C210 C 0.8953(2) 0.79130(15) 0.50399(11) 0.0254(5) Uani 1 1 d . . . H21B H 0.9161 0.7776 0.5556 0.030 Uiso 1 1 calc R . . C311 C 0.6705(2) 1.56520(18) 0.07718(14) 0.0379(6) Uani 1 1 d . . . H31C H 0.6728 1.6236 0.0421 0.045 Uiso 1 1 calc R . . C313 C 0.9076(2) 1.53095(16) 0.11176(12) 0.0300(5) Uani 1 1 d . . . C310 C 0.5596(3) 1.52931(19) 0.09200(15) 0.0428(6) Uani 1 1 d . . . H31D H 0.4873 1.5631 0.0659 0.051 Uiso 1 1 calc R . . C316 C 1.1617(3) 1.5300(2) 0.12391(18) 0.0569(8) Uani 1 1 d . . . H31E H 1.2471 1.5308 0.1277 0.068 Uiso 1 1 calc R . . C317 C 1.0881(3) 1.6041(2) 0.07425(18) 0.0565(8) Uani 1 1 d . . . H31F H 1.1251 1.6539 0.0446 0.068 Uiso 1 1 calc R . . C318 C 0.9606(3) 1.60626(18) 0.06750(14) 0.0421(6) Uani 1 1 d . . . H31G H 0.9111 1.6571 0.0340 0.051 Uiso 1 1 calc R . . 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 0.01795(14) 0.01734(14) 0.01398(14) 0.00077(10) -0.00413(11) -0.00844(11) O53 0.0300(8) 0.0255(7) 0.0190(7) 0.0041(6) -0.0058(6) -0.0159(6) O54 0.0287(8) 0.0460(9) 0.0266(8) 0.0079(7) -0.0113(7) -0.0235(7) O102 0.0201(8) 0.0570(10) 0.0197(8) 0.0056(7) -0.0052(6) -0.0176(7) C56 0.0232(10) 0.0188(10) 0.0213(10) -0.0015(8) 0.0000(8) -0.0086(8) O103 0.0269(8) 0.0536(10) 0.0208(8) -0.0012(7) -0.0086(6) -0.0189(7) N51 0.0251(9) 0.0285(9) 0.0173(8) 0.0061(7) -0.0104(7) -0.0159(7) C52 0.0242(10) 0.0178(10) 0.0190(10) 0.0026(8) -0.0046(8) -0.0096(8) C57 0.0270(11) 0.0194(10) 0.0256(11) -0.0037(8) -0.0006(9) -0.0098(9) C58 0.0321(12) 0.0204(10) 0.0294(11) -0.0005(8) -0.0002(9) -0.0108(9) C55 0.0255(11) 0.0213(10) 0.0215(10) 0.0026(8) -0.0007(8) -0.0123(9) C4 0.0241(10) 0.0196(10) 0.0208(10) 0.0015(8) -0.0089(8) -0.0112(8) C6 0.0229(11) 0.0230(10) 0.0241(10) -0.0041(8) -0.0045(8) -0.0127(9) C5 0.0208(10) 0.0169(9) 0.0189(10) 0.0023(7) -0.0063(8) -0.0090(8) C512 0.0311(12) 0.0273(12) 0.0392(13) 0.0005(10) -0.0087(10) -0.0120(10) C101 0.0193(10) 0.0253(11) 0.0207(10) -0.0039(8) -0.0056(8) -0.0079(8) C1 0.0190(10) 0.0209(10) 0.0206(10) 0.0015(8) -0.0065(8) -0.0060(8) C9 0.0220(10) 0.0175(10) 0.0214(10) 0.0005(8) -0.0068(8) -0.0044(8) C514 0.0226(11) 0.0206(10) 0.0262(11) -0.0057(8) -0.0030(9) -0.0027(8) C3 0.0316(11) 0.0205(10) 0.0171(10) -0.0019(8) -0.0064(8) -0.0103(9) C2 0.0220(11) 0.0230(10) 0.0214(10) -0.0028(8) -0.0006(8) -0.0063(8) C7 0.0303(12) 0.0204(10) 0.0279(11) -0.0004(8) -0.0003(9) -0.0146(9) C10 0.0191(10) 0.0191(10) 0.0204(10) -0.0036(8) -0.0042(8) -0.0079(8) C518 0.0452(15) 0.0287(13) 0.0412(14) 0.0069(10) -0.0105(12) -0.0042(11) C8 0.0348(12) 0.0183(10) 0.0204(10) 0.0037(8) -0.0084(9) -0.0088(9) C515 0.0276(12) 0.0305(12) 0.0389(13) -0.0085(10) -0.0050(10) -0.0069(10) C104 0.0269(13) 0.082(2) 0.0249(12) 0.0096(12) -0.0004(10) -0.0243(13) C510 0.0457(16) 0.0378(14) 0.0715(19) 0.0021(13) -0.0023(14) -0.0300(13) C59 0.0502(16) 0.0298(13) 0.0499(16) 0.0104(11) -0.0057(13) -0.0215(12) C513 0.0308(12) 0.0205(11) 0.0290(12) -0.0015(9) -0.0040(9) -0.0048(9) C511 0.0325(13) 0.0401(14) 0.0604(17) -0.0049(12) -0.0090(12) -0.0199(11) C517 0.0420(16) 0.0415(15) 0.0456(16) 0.0004(12) -0.0202(13) 0.0052(12) C516 0.0279(13) 0.0474(15) 0.0489(15) -0.0145(12) -0.0130(11) -0.0019(11) Fe2 0.01674(14) 0.01761(14) 0.01468(14) 0.00080(10) -0.00371(11) -0.00697(11) O33 0.0288(8) 0.0211(7) 0.0197(7) 0.0051(5) -0.0083(6) -0.0129(6) O34 0.0258(8) 0.0411(9) 0.0263(8) 0.0070(6) -0.0113(6) -0.0196(7) O42 0.0198(7) 0.0378(8) 0.0188(7) 0.0047(6) -0.0045(6) -0.0116(6) C35 0.0234(11) 0.0213(10) 0.0211(10) 0.0028(8) -0.0030(8) -0.0105(8) O43 0.0328(9) 0.0623(11) 0.0211(8) -0.0005(7) -0.0121(7) -0.0215(8) N31 0.0241(9) 0.0260(9) 0.0191(8) 0.0058(7) -0.0111(7) -0.0144(7) C36 0.0234(10) 0.0205(10) 0.0203(10) -0.0016(8) -0.0023(8) -0.0091(8) C37 0.0241(11) 0.0161(9) 0.0248(10) -0.0050(8) -0.0027(8) -0.0050(8) C22 0.0223(10) 0.0149(9) 0.0202(10) 0.0022(7) -0.0080(8) -0.0076(8) C23 0.0217(10) 0.0199(10) 0.0209(10) 0.0004(8) -0.0080(8) -0.0093(8) C38 0.0260(11) 0.0193(10) 0.0379(12) -0.0042(9) -0.0051(9) -0.0058(9) C32 0.0217(10) 0.0170(9) 0.0194(10) 0.0014(7) -0.0056(8) -0.0065(8) C21 0.0151(10) 0.0209(10) 0.0245(10) 0.0002(8) -0.0048(8) -0.0051(8) C41 0.0205(10) 0.0226(10) 0.0195(10) -0.0044(8) -0.0040(8) -0.0041(8) C312 0.0301(12) 0.0200(10) 0.0256(11) -0.0019(8) -0.0050(9) -0.0062(9) C28 0.0205(10) 0.0167(9) 0.0203(10) -0.0037(7) -0.0043(8) -0.0062(8) C27 0.0239(11) 0.0206(10) 0.0291(11) -0.0037(8) -0.0047(9) -0.0118(9) C314 0.0284(11) 0.0209(10) 0.0314(11) -0.0024(8) -0.0035(9) -0.0110(9) C39 0.0268(12) 0.0285(12) 0.0592(16) -0.0105(11) -0.0129(11) -0.0058(10) C29 0.0209(10) 0.0188(10) 0.0198(10) 0.0011(8) -0.0056(8) -0.0037(8) C26 0.0293(12) 0.0212(10) 0.0271(11) 0.0021(8) 0.0000(9) -0.0130(9) C45 0.0283(12) 0.0531(15) 0.0227(11) 0.0082(10) -0.0007(9) -0.0129(11) C24 0.0258(11) 0.0229(10) 0.0189(10) -0.0039(8) -0.0047(8) -0.0079(9) C315 0.0393(14) 0.0334(13) 0.0606(17) 0.0012(12) -0.0169(13) -0.0188(11) C25 0.0207(10) 0.0238(11) 0.0234(11) -0.0053(8) 0.0013(8) -0.0056(8) C210 0.0280(11) 0.0203(10) 0.0219(11) 0.0041(8) -0.0053(9) -0.0044(9) C311 0.0417(14) 0.0279(12) 0.0363(13) 0.0046(10) -0.0132(11) -0.0040(11) C313 0.0371(13) 0.0197(10) 0.0293(12) -0.0017(9) -0.0007(10) -0.0105(10) C310 0.0382(14) 0.0338(13) 0.0540(16) -0.0036(11) -0.0246(13) -0.0016(11) C316 0.0393(15) 0.0443(16) 0.095(2) -0.0016(16) -0.0100(16) -0.0274(13) C317 0.0583(19) 0.0323(14) 0.080(2) 0.0064(14) -0.0001(16) -0.0302(14) C318 0.0458(15) 0.0255(12) 0.0486(15) 0.0077(11) -0.0024(12) -0.0144(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C2 2.0297(19) . ? Fe1 C10 2.0320(19) . ? Fe1 C3 2.0325(19) . ? Fe1 C6 2.0377(18) . ? Fe1 C7 2.0427(18) . ? Fe1 C1 2.0483(18) . ? Fe1 C9 2.0492(19) . ? Fe1 C4 2.0548(18) . ? Fe1 C8 2.0611(18) . ? Fe1 C5 2.0811(17) . ? O53 C52 1.361(2) . ? O53 C55 1.450(2) . ? O54 C52 1.211(2) . ? O102 C101 1.338(2) . ? O102 C104 1.444(2) . ? C56 C57 1.515(3) . ? C56 C514 1.516(3) . ? C56 C55 1.523(2) . ? O103 C101 1.214(2) . ? N51 C52 1.347(2) . ? N51 C5 1.401(2) . ? C57 C512 1.375(3) . ? C57 C58 1.405(3) . ? C58 C59 1.391(3) . ? C58 C513 1.465(3) . ? C4 C5 1.426(2) . ? C4 C3 1.427(3) . ? C6 C7 1.423(3) . ? C6 C10 1.433(3) . ? C5 C1 1.424(2) . ? C512 C511 1.389(3) . ? C101 C10 1.460(3) . ? C1 C2 1.422(3) . ? C9 C8 1.417(3) . ? C9 C10 1.435(3) . ? C514 C515 1.387(3) . ? C514 C513 1.400(3) . ? C3 C2 1.423(3) . ? C7 C8 1.419(3) . ? C518 C517 1.372(3) . ? C518 C513 1.397(3) . ? C515 C516 1.388(3) . ? C510 C59 1.377(3) . ? C510 C511 1.385(3) . ? C517 C516 1.391(3) . ? Fe2 C24 2.0269(19) . ? Fe2 C28 2.0320(18) . ? Fe2 C25 2.0336(19) . ? Fe2 C29 2.0398(19) . ? Fe2 C27 2.0419(19) . ? Fe2 C21 2.0507(18) . ? Fe2 C26 2.0560(19) . ? Fe2 C23 2.0560(18) . ? Fe2 C210 2.0563(18) . ? Fe2 C22 2.0750(17) . ? O33 C32 1.367(2) . ? O33 C35 1.445(2) . ? O34 C32 1.204(2) . ? O42 C41 1.342(2) . ? O42 C45 1.447(2) . ? C35 C36 1.525(3) . ? O43 C41 1.210(2) . ? N31 C32 1.352(2) . ? N31 C22 1.398(2) . ? C36 C314 1.514(3) . ? C36 C37 1.520(3) . ? C37 C38 1.376(3) . ? C37 C312 1.407(3) . ? C22 C21 1.426(2) . ? C22 C23 1.432(2) . ? C23 C24 1.419(3) . ? C38 C39 1.389(3) . ? C21 C25 1.421(3) . ? C41 C28 1.459(3) . ? C312 C311 1.394(3) . ? C312 C313 1.463(3) . ? C28 C27 1.432(3) . ? C28 C29 1.440(3) . ? C27 C26 1.413(3) . ? C314 C315 1.378(3) . ? C314 C313 1.404(3) . ? C39 C310 1.383(3) . ? C29 C210 1.418(3) . ? C26 C210 1.424(3) . ? C24 C25 1.420(3) . ? C315 C316 1.396(3) . ? C311 C310 1.384(3) . ? C313 C318 1.386(3) . ? C316 C317 1.372(4) . ? C317 C318 1.377(3) . ? 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 C2 Fe1 C10 158.56(8) . . ? C2 Fe1 C3 41.02(8) . . ? C10 Fe1 C3 159.46(8) . . ? C2 Fe1 C6 121.04(8) . . ? C10 Fe1 C6 41.23(7) . . ? C3 Fe1 C6 157.88(8) . . ? C2 Fe1 C7 105.79(8) . . ? C10 Fe1 C7 68.53(8) . . ? C3 Fe1 C7 122.19(8) . . ? C6 Fe1 C7 40.83(8) . . ? C2 Fe1 C1 40.82(7) . . ? C10 Fe1 C1 123.06(8) . . ? C3 Fe1 C1 68.77(8) . . ? C6 Fe1 C1 105.89(8) . . ? C7 Fe1 C1 121.13(8) . . ? C2 Fe1 C9 157.84(8) . . ? C10 Fe1 C9 41.16(7) . . ? C3 Fe1 C9 122.71(8) . . ? C6 Fe1 C9 69.32(8) . . ? C7 Fe1 C9 68.27(8) . . ? C1 Fe1 C9 160.60(7) . . ? C2 Fe1 C4 68.82(8) . . ? C10 Fe1 C4 123.63(8) . . ? C3 Fe1 C4 40.87(7) . . ? C6 Fe1 C4 159.04(8) . . ? C7 Fe1 C4 159.42(8) . . ? C1 Fe1 C4 68.57(7) . . ? C9 Fe1 C4 108.82(8) . . ? C2 Fe1 C8 121.47(8) . . ? C10 Fe1 C8 68.46(8) . . ? C3 Fe1 C8 107.35(8) . . ? C6 Fe1 C8 68.77(8) . . ? C7 Fe1 C8 40.46(8) . . ? C1 Fe1 C8 157.11(8) . . ? C9 Fe1 C8 40.34(7) . . ? C4 Fe1 C8 124.17(8) . . ? C2 Fe1 C5 67.99(7) . . ? C10 Fe1 C5 109.03(7) . . ? C3 Fe1 C5 68.00(7) . . ? C6 Fe1 C5 122.64(8) . . ? C7 Fe1 C5 157.81(8) . . ? C1 Fe1 C5 40.33(7) . . ? C9 Fe1 C5 125.38(7) . . ? C4 Fe1 C5 40.33(7) . . ? C8 Fe1 C5 160.99(8) . . ? C52 O53 C55 114.68(14) . . ? C101 O102 C104 115.26(15) . . ? C57 C56 C514 102.52(15) . . ? C57 C56 C55 112.42(16) . . ? C514 C56 C55 113.80(16) . . ? C52 N51 C5 124.42(16) . . ? O54 C52 N51 126.44(17) . . ? O54 C52 O53 123.84(17) . . ? N51 C52 O53 109.71(16) . . ? C512 C57 C58 120.40(19) . . ? C512 C57 C56 129.68(18) . . ? C58 C57 C56 109.91(18) . . ? C59 C58 C57 119.9(2) . . ? C59 C58 C513 131.3(2) . . ? C57 C58 C513 108.72(17) . . ? O53 C55 C56 110.96(15) . . ? C5 C4 C3 107.48(16) . . ? C5 C4 Fe1 70.83(10) . . ? C3 C4 Fe1 68.72(10) . . ? C7 C6 C10 106.86(17) . . ? C7 C6 Fe1 69.77(11) . . ? C10 C6 Fe1 69.17(10) . . ? N51 C5 C1 123.43(17) . . ? N51 C5 C4 128.15(17) . . ? C1 C5 C4 108.41(16) . . ? N51 C5 Fe1 129.18(13) . . ? C1 C5 Fe1 68.60(10) . . ? C4 C5 Fe1 68.85(10) . . ? C57 C512 C511 119.3(2) . . ? O103 C101 O102 122.52(18) . . ? O103 C101 C10 125.15(18) . . ? O102 C101 C10 112.33(16) . . ? C2 C1 C5 107.75(17) . . ? C2 C1 Fe1 68.89(11) . . ? C5 C1 Fe1 71.07(10) . . ? C8 C9 C10 107.68(17) . . ? C8 C9 Fe1 70.28(11) . . ? C10 C9 Fe1 68.78(10) . . ? C515 C514 C513 120.21(19) . . ? C515 C514 C56 129.61(19) . . ? C513 C514 C56 110.16(17) . . ? C2 C3 C4 108.14(16) . . ? C2 C3 Fe1 69.39(11) . . ? C4 C3 Fe1 70.40(11) . . ? C1 C2 C3 108.18(17) . . ? C1 C2 Fe1 70.29(11) . . ? C3 C2 Fe1 69.59(11) . . ? C8 C7 C6 109.05(17) . . ? C8 C7 Fe1 70.47(11) . . ? C6 C7 Fe1 69.40(10) . . ? C6 C10 C9 108.29(16) . . ? C6 C10 C101 124.81(17) . . ? C9 C10 C101 126.76(17) . . ? C6 C10 Fe1 69.60(11) . . ? C9 C10 Fe1 70.07(11) . . ? C101 C10 Fe1 122.77(13) . . ? C517 C518 C513 118.9(2) . . ? C9 C8 C7 108.11(17) . . ? C9 C8 Fe1 69.38(10) . . ? C7 C8 Fe1 69.07(11) . . ? C514 C515 C516 118.8(2) . . ? C59 C510 C511 121.0(2) . . ? C510 C59 C58 119.1(2) . . ? C518 C513 C514 120.4(2) . . ? C518 C513 C58 130.9(2) . . ? C514 C513 C58 108.66(18) . . ? C510 C511 C512 120.3(2) . . ? C518 C517 C516 120.9(2) . . ? C515 C516 C517 120.8(2) . . ? C24 Fe2 C28 158.07(8) . . ? C24 Fe2 C25 40.95(8) . . ? C28 Fe2 C25 159.68(8) . . ? C24 Fe2 C29 121.26(8) . . ? C28 Fe2 C29 41.43(7) . . ? C25 Fe2 C29 157.42(8) . . ? C24 Fe2 C27 159.11(8) . . ? C28 Fe2 C27 41.15(7) . . ? C25 Fe2 C27 122.85(8) . . ? C29 Fe2 C27 69.38(8) . . ? C24 Fe2 C21 68.66(8) . . ? C28 Fe2 C21 123.48(8) . . ? C25 Fe2 C21 40.71(7) . . ? C29 Fe2 C21 160.18(7) . . ? C27 Fe2 C21 107.56(8) . . ? C24 Fe2 C26 123.11(8) . . ? C28 Fe2 C26 68.36(8) . . ? C25 Fe2 C26 107.47(8) . . ? C29 Fe2 C26 68.50(8) . . ? C27 Fe2 C26 40.34(8) . . ? C21 Fe2 C26 122.63(8) . . ? C24 Fe2 C23 40.67(7) . . ? C28 Fe2 C23 122.39(8) . . ? C25 Fe2 C23 68.66(8) . . ? C29 Fe2 C23 106.81(8) . . ? C27 Fe2 C23 158.92(8) . . ? C21 Fe2 C23 68.61(7) . . ? C26 Fe2 C23 159.23(8) . . ? C24 Fe2 C210 107.02(8) . . ? C28 Fe2 C210 68.54(8) . . ? C25 Fe2 C210 122.07(8) . . ? C29 Fe2 C210 40.51(7) . . ? C27 Fe2 C210 68.41(8) . . ? C21 Fe2 C210 158.16(8) . . ? C26 Fe2 C210 40.51(8) . . ? C23 Fe2 C210 122.94(8) . . ? C24 Fe2 C22 68.11(7) . . ? C28 Fe2 C22 108.17(7) . . ? C25 Fe2 C22 68.07(8) . . ? C29 Fe2 C22 123.75(7) . . ? C27 Fe2 C22 123.20(8) . . ? C21 Fe2 C22 40.43(7) . . ? C26 Fe2 C22 158.70(8) . . ? C23 Fe2 C22 40.57(7) . . ? C210 Fe2 C22 159.68(8) . . ? C32 O33 C35 115.03(14) . . ? C41 O42 C45 115.37(15) . . ? O33 C35 C36 110.72(15) . . ? C32 N31 C22 124.59(16) . . ? C314 C36 C37 102.26(15) . . ? C314 C36 C35 110.61(16) . . ? C37 C36 C35 112.99(16) . . ? C38 C37 C312 120.03(19) . . ? C38 C37 C36 129.99(18) . . ? C312 C37 C36 109.98(17) . . ? N31 C22 C21 123.62(17) . . ? N31 C22 C23 128.22(17) . . ? C21 C22 C23 108.15(16) . . ? N31 C22 Fe2 128.50(13) . . ? C21 C22 Fe2 68.87(10) . . ? C23 C22 Fe2 69.00(10) . . ? C24 C23 C22 107.34(17) . . ? C24 C23 Fe2 68.56(10) . . ? C22 C23 Fe2 70.43(10) . . ? C37 C38 C39 119.1(2) . . ? O34 C32 N31 126.99(18) . . ? O34 C32 O33 124.66(17) . . ? N31 C32 O33 108.35(16) . . ? C25 C21 C22 107.79(17) . . ? C25 C21 Fe2 69.00(11) . . ? C22 C21 Fe2 70.70(10) . . ? O43 C41 O42 122.58(18) . . ? O43 C41 C28 124.64(19) . . ? O42 C41 C28 112.78(16) . . ? C311 C312 C37 120.5(2) . . ? C311 C312 C313 130.74(19) . . ? C37 C312 C313 108.74(18) . . ? C27 C28 C29 107.97(17) . . ? C27 C28 C41 124.54(17) . . ? C29 C28 C41 127.27(17) . . ? C27 C28 Fe2 69.80(11) . . ? C29 C28 Fe2 69.57(11) . . ? C41 C28 Fe2 121.99(13) . . ? C26 C27 C28 107.67(17) . . ? C26 C27 Fe2 70.37(11) . . ? C28 C27 Fe2 69.05(10) . . ? C315 C314 C313 120.5(2) . . ? C315 C314 C36 129.0(2) . . ? C313 C314 C36 110.41(18) . . ? C310 C39 C38 121.0(2) . . ? C210 C29 C28 107.30(17) . . ? C210 C29 Fe2 70.37(11) . . ? C28 C29 Fe2 68.99(10) . . ? C27 C26 C210 108.63(17) . . ? C27 C26 Fe2 69.30(11) . . ? C210 C26 Fe2 69.76(11) . . ? C23 C24 C25 108.63(17) . . ? C23 C24 Fe2 70.76(11) . . ? C25 C24 Fe2 69.78(11) . . ? C314 C315 C316 118.3(2) . . ? C24 C25 C21 108.08(17) . . ? C24 C25 Fe2 69.27(11) . . ? C21 C25 Fe2 70.29(11) . . ? C29 C210 C26 108.43(17) . . ? C29 C210 Fe2 69.12(10) . . ? C26 C210 Fe2 69.73(11) . . ? C310 C311 C312 118.6(2) . . ? C318 C313 C314 120.4(2) . . ? C318 C313 C312 131.0(2) . . ? C314 C313 C312 108.59(17) . . ? C311 C310 C39 120.6(2) . . ? C317 C316 C315 121.0(2) . . ? C316 C317 C318 121.2(2) . . ? C317 C318 C313 118.6(2) . . ? 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 C5 N51 C52 O54 -4.9(3) . . . . ? C5 N51 C52 O53 175.44(16) . . . . ? C55 O53 C52 O54 12.4(3) . . . . ? C55 O53 C52 N51 -167.86(15) . . . . ? C514 C56 C57 C512 179.3(2) . . . . ? C55 C56 C57 C512 56.7(3) . . . . ? C514 C56 C57 C58 -1.9(2) . . . . ? C55 C56 C57 C58 -124.48(18) . . . . ? C512 C57 C58 C59 1.0(3) . . . . ? C56 C57 C58 C59 -177.92(19) . . . . ? C512 C57 C58 C513 -179.24(19) . . . . ? C56 C57 C58 C513 1.8(2) . . . . ? C52 O53 C55 C56 81.20(19) . . . . ? C57 C56 C55 O53 -171.48(15) . . . . ? C514 C56 C55 O53 72.5(2) . . . . ? C2 Fe1 C4 C5 80.53(12) . . . . ? C10 Fe1 C4 C5 -79.71(13) . . . . ? C3 Fe1 C4 C5 118.46(16) . . . . ? C6 Fe1 C4 C5 -41.8(3) . . . . ? C7 Fe1 C4 C5 158.9(2) . . . . ? C1 Fe1 C4 C5 36.57(11) . . . . ? C9 Fe1 C4 C5 -122.94(11) . . . . ? C8 Fe1 C4 C5 -165.04(11) . . . . ? C2 Fe1 C4 C3 -37.93(11) . . . . ? C10 Fe1 C4 C3 161.82(11) . . . . ? C6 Fe1 C4 C3 -160.2(2) . . . . ? C7 Fe1 C4 C3 40.4(3) . . . . ? C1 Fe1 C4 C3 -81.90(12) . . . . ? C9 Fe1 C4 C3 118.60(12) . . . . ? C8 Fe1 C4 C3 76.50(14) . . . . ? C5 Fe1 C4 C3 -118.46(16) . . . . ? C2 Fe1 C6 C7 77.84(14) . . . . ? C10 Fe1 C6 C7 -118.10(16) . . . . ? C3 Fe1 C6 C7 46.9(3) . . . . ? C1 Fe1 C6 C7 119.51(12) . . . . ? C9 Fe1 C6 C7 -80.31(12) . . . . ? C4 Fe1 C6 C7 -169.06(19) . . . . ? C8 Fe1 C6 C7 -36.98(12) . . . . ? C5 Fe1 C6 C7 160.15(11) . . . . ? C2 Fe1 C6 C10 -164.06(11) . . . . ? C3 Fe1 C6 C10 165.03(18) . . . . ? C7 Fe1 C6 C10 118.10(16) . . . . ? C1 Fe1 C6 C10 -122.39(11) . . . . ? C9 Fe1 C6 C10 37.79(11) . . . . ? C4 Fe1 C6 C10 -51.0(3) . . . . ? C8 Fe1 C6 C10 81.12(12) . . . . ? C5 Fe1 C6 C10 -81.75(13) . . . . ? C52 N51 C5 C1 -166.94(18) . . . . ? C52 N51 C5 C4 11.8(3) . . . . ? C52 N51 C5 Fe1 104.6(2) . . . . ? C3 C4 C5 N51 -176.94(17) . . . . ? Fe1 C4 C5 N51 123.9(2) . . . . ? C3 C4 C5 C1 2.0(2) . . . . ? Fe1 C4 C5 C1 -57.23(13) . . . . ? C3 C4 C5 Fe1 59.19(13) . . . . ? C2 Fe1 C5 N51 154.62(18) . . . . ? C10 Fe1 C5 N51 -2.68(18) . . . . ? C3 Fe1 C5 N51 -160.97(19) . . . . ? C6 Fe1 C5 N51 40.9(2) . . . . ? C7 Fe1 C5 N51 77.0(3) . . . . ? C1 Fe1 C5 N51 116.4(2) . . . . ? C9 Fe1 C5 N51 -45.64(19) . . . . ? C4 Fe1 C5 N51 -122.6(2) . . . . ? C8 Fe1 C5 N51 -81.6(3) . . . . ? C2 Fe1 C5 C1 38.27(11) . . . . ? C10 Fe1 C5 C1 -119.04(11) . . . . ? C3 Fe1 C5 C1 82.68(12) . . . . ? C6 Fe1 C5 C1 -75.41(13) . . . . ? C7 Fe1 C5 C1 -39.4(3) . . . . ? C9 Fe1 C5 C1 -161.99(11) . . . . ? C4 Fe1 C5 C1 121.03(16) . . . . ? C8 Fe1 C5 C1 162.0(2) . . . . ? C2 Fe1 C5 C4 -82.76(12) . . . . ? C10 Fe1 C5 C4 119.94(12) . . . . ? C3 Fe1 C5 C4 -38.35(11) . . . . ? C6 Fe1 C5 C4 163.57(11) . . . . ? C7 Fe1 C5 C4 -160.41(19) . . . . ? C1 Fe1 C5 C4 -121.03(16) . . . . ? C9 Fe1 C5 C4 76.98(13) . . . . ? C8 Fe1 C5 C4 41.0(3) . . . . ? C58 C57 C512 C511 -0.4(3) . . . . ? C56 C57 C512 C511 178.3(2) . . . . ? C104 O102 C101 O103 -0.7(3) . . . . ? C104 O102 C101 C10 179.45(18) . . . . ? N51 C5 C1 C2 176.97(17) . . . . ? C4 C5 C1 C2 -2.0(2) . . . . ? Fe1 C5 C1 C2 -59.37(13) . . . . ? N51 C5 C1 Fe1 -123.66(18) . . . . ? C4 C5 C1 Fe1 57.38(13) . . . . ? C10 Fe1 C1 C2 -160.99(11) . . . . ? C3 Fe1 C1 C2 37.96(11) . . . . ? C6 Fe1 C1 C2 -119.37(12) . . . . ? C7 Fe1 C1 C2 -77.71(13) . . . . ? C9 Fe1 C1 C2 167.9(2) . . . . ? C4 Fe1 C1 C2 81.98(12) . . . . ? C8 Fe1 C1 C2 -46.5(2) . . . . ? C5 Fe1 C1 C2 118.55(16) . . . . ? C2 Fe1 C1 C5 -118.55(16) . . . . ? C10 Fe1 C1 C5 80.47(13) . . . . ? C3 Fe1 C1 C5 -80.59(12) . . . . ? C6 Fe1 C1 C5 122.08(11) . . . . ? C7 Fe1 C1 C5 163.74(11) . . . . ? C9 Fe1 C1 C5 49.4(3) . . . . ? C4 Fe1 C1 C5 -36.56(11) . . . . ? C8 Fe1 C1 C5 -165.00(18) . . . . ? C2 Fe1 C9 C8 -41.1(2) . . . . ? C10 Fe1 C9 C8 119.03(16) . . . . ? C3 Fe1 C9 C8 -77.95(13) . . . . ? C6 Fe1 C9 C8 81.17(12) . . . . ? C7 Fe1 C9 C8 37.24(12) . . . . ? C1 Fe1 C9 C8 160.2(2) . . . . ? C4 Fe1 C9 C8 -121.02(12) . . . . ? C5 Fe1 C9 C8 -162.79(11) . . . . ? C2 Fe1 C9 C10 -160.15(18) . . . . ? C3 Fe1 C9 C10 163.01(11) . . . . ? C6 Fe1 C9 C10 -37.86(11) . . . . ? C7 Fe1 C9 C10 -81.79(12) . . . . ? C1 Fe1 C9 C10 41.1(3) . . . . ? C4 Fe1 C9 C10 119.95(11) . . . . ? C8 Fe1 C9 C10 -119.03(16) . . . . ? C5 Fe1 C9 C10 78.18(13) . . . . ? C57 C56 C514 C515 -176.9(2) . . . . ? C55 C56 C514 C515 -55.3(3) . . . . ? C57 C56 C514 C513 1.3(2) . . . . ? C55 C56 C514 C513 122.94(18) . . . . ? C5 C4 C3 C2 -1.2(2) . . . . ? Fe1 C4 C3 C2 59.34(13) . . . . ? C5 C4 C3 Fe1 -60.52(13) . . . . ? C10 Fe1 C3 C2 -166.91(19) . . . . ? C6 Fe1 C3 C2 42.1(2) . . . . ? C7 Fe1 C3 C2 76.48(13) . . . . ? C1 Fe1 C3 C2 -37.77(11) . . . . ? C9 Fe1 C3 C2 159.85(11) . . . . ? C4 Fe1 C3 C2 -119.15(16) . . . . ? C8 Fe1 C3 C2 118.30(12) . . . . ? C5 Fe1 C3 C2 -81.30(12) . . . . ? C2 Fe1 C3 C4 119.15(16) . . . . ? C10 Fe1 C3 C4 -47.8(3) . . . . ? C6 Fe1 C3 C4 161.26(18) . . . . ? C7 Fe1 C3 C4 -164.37(11) . . . . ? C1 Fe1 C3 C4 81.37(11) . . . . ? C9 Fe1 C3 C4 -81.01(13) . . . . ? C8 Fe1 C3 C4 -122.55(11) . . . . ? C5 Fe1 C3 C4 37.85(11) . . . . ? C5 C1 C2 C3 1.2(2) . . . . ? Fe1 C1 C2 C3 -59.50(13) . . . . ? C5 C1 C2 Fe1 60.75(13) . . . . ? C4 C3 C2 C1 0.0(2) . . . . ? Fe1 C3 C2 C1 59.94(13) . . . . ? C4 C3 C2 Fe1 -59.98(13) . . . . ? C10 Fe1 C2 C1 48.3(2) . . . . ? C3 Fe1 C2 C1 -119.13(16) . . . . ? C6 Fe1 C2 C1 78.01(13) . . . . ? C7 Fe1 C2 C1 119.64(12) . . . . ? C9 Fe1 C2 C1 -169.36(18) . . . . ? C4 Fe1 C2 C1 -81.33(11) . . . . ? C8 Fe1 C2 C1 160.70(11) . . . . ? C5 Fe1 C2 C1 -37.82(11) . . . . ? C10 Fe1 C2 C3 167.45(18) . . . . ? C6 Fe1 C2 C3 -162.86(11) . . . . ? C7 Fe1 C2 C3 -121.23(12) . . . . ? C1 Fe1 C2 C3 119.13(16) . . . . ? C9 Fe1 C2 C3 -50.2(2) . . . . ? C4 Fe1 C2 C3 37.80(11) . . . . ? C8 Fe1 C2 C3 -80.17(13) . . . . ? C5 Fe1 C2 C3 81.31(11) . . . . ? C10 C6 C7 C8 0.0(2) . . . . ? Fe1 C6 C7 C8 59.49(13) . . . . ? C10 C6 C7 Fe1 -59.49(13) . . . . ? C2 Fe1 C7 C8 120.29(12) . . . . ? C10 Fe1 C7 C8 -81.55(12) . . . . ? C3 Fe1 C7 C8 78.75(14) . . . . ? C6 Fe1 C7 C8 -120.22(17) . . . . ? C1 Fe1 C7 C8 161.88(11) . . . . ? C9 Fe1 C7 C8 -37.13(11) . . . . ? C4 Fe1 C7 C8 48.7(3) . . . . ? C5 Fe1 C7 C8 -169.45(18) . . . . ? C2 Fe1 C7 C6 -119.49(12) . . . . ? C10 Fe1 C7 C6 38.67(11) . . . . ? C3 Fe1 C7 C6 -161.03(11) . . . . ? C1 Fe1 C7 C6 -77.90(13) . . . . ? C9 Fe1 C7 C6 83.09(12) . . . . ? C4 Fe1 C7 C6 168.9(2) . . . . ? C8 Fe1 C7 C6 120.22(17) . . . . ? C5 Fe1 C7 C6 -49.2(3) . . . . ? C7 C6 C10 C9 0.3(2) . . . . ? Fe1 C6 C10 C9 -59.60(13) . . . . ? C7 C6 C10 C101 176.28(18) . . . . ? Fe1 C6 C10 C101 116.41(19) . . . . ? C7 C6 C10 Fe1 59.87(13) . . . . ? C8 C9 C10 C6 -0.5(2) . . . . ? Fe1 C9 C10 C6 59.31(13) . . . . ? C8 C9 C10 C101 -176.36(18) . . . . ? Fe1 C9 C10 C101 -116.60(19) . . . . ? C8 C9 C10 Fe1 -59.76(13) . . . . ? O103 C101 C10 C6 4.8(3) . . . . ? O102 C101 C10 C6 -175.30(17) . . . . ? O103 C101 C10 C9 -179.91(19) . . . . ? O102 C101 C10 C9 0.0(3) . . . . ? O103 C101 C10 Fe1 91.5(2) . . . . ? O102 C101 C10 Fe1 -88.59(19) . . . . ? C2 Fe1 C10 C6 40.1(3) . . . . ? C3 Fe1 C10 C6 -163.91(19) . . . . ? C7 Fe1 C10 C6 -38.30(11) . . . . ? C1 Fe1 C10 C6 75.71(13) . . . . ? C9 Fe1 C10 C6 -119.41(16) . . . . ? C4 Fe1 C10 C6 160.51(11) . . . . ? C8 Fe1 C10 C6 -81.94(12) . . . . ? C5 Fe1 C10 C6 118.17(11) . . . . ? C2 Fe1 C10 C9 159.49(19) . . . . ? C3 Fe1 C10 C9 -44.5(3) . . . . ? C6 Fe1 C10 C9 119.41(16) . . . . ? C7 Fe1 C10 C9 81.11(12) . . . . ? C1 Fe1 C10 C9 -164.88(11) . . . . ? C4 Fe1 C10 C9 -80.08(13) . . . . ? C8 Fe1 C10 C9 37.48(11) . . . . ? C5 Fe1 C10 C9 -122.42(11) . . . . ? C2 Fe1 C10 C101 -78.9(3) . . . . ? C3 Fe1 C10 C101 77.1(3) . . . . ? C6 Fe1 C10 C101 -119.0(2) . . . . ? C7 Fe1 C10 C101 -157.31(18) . . . . ? C1 Fe1 C10 C101 -43.30(18) . . . . ? C9 Fe1 C10 C101 121.6(2) . . . . ? C4 Fe1 C10 C101 41.50(18) . . . . ? C8 Fe1 C10 C101 159.06(17) . . . . ? C5 Fe1 C10 C101 -0.83(17) . . . . ? C10 C9 C8 C7 0.5(2) . . . . ? Fe1 C9 C8 C7 -58.36(13) . . . . ? C10 C9 C8 Fe1 58.81(13) . . . . ? C6 C7 C8 C9 -0.3(2) . . . . ? Fe1 C7 C8 C9 58.55(13) . . . . ? C6 C7 C8 Fe1 -58.83(13) . . . . ? C2 Fe1 C8 C9 163.10(11) . . . . ? C10 Fe1 C8 C9 -38.22(11) . . . . ? C3 Fe1 C8 C9 120.44(12) . . . . ? C6 Fe1 C8 C9 -82.65(12) . . . . ? C7 Fe1 C8 C9 -119.96(17) . . . . ? C1 Fe1 C8 C9 -163.16(18) . . . . ? C4 Fe1 C8 C9 78.64(14) . . . . ? C5 Fe1 C8 C9 47.8(3) . . . . ? C2 Fe1 C8 C7 -76.94(14) . . . . ? C10 Fe1 C8 C7 81.75(12) . . . . ? C3 Fe1 C8 C7 -119.59(12) . . . . ? C6 Fe1 C8 C7 37.31(11) . . . . ? C1 Fe1 C8 C7 -43.2(2) . . . . ? C9 Fe1 C8 C7 119.96(17) . . . . ? C4 Fe1 C8 C7 -161.40(11) . . . . ? C5 Fe1 C8 C7 167.7(2) . . . . ? C513 C514 C515 C516 -0.9(3) . . . . ? C56 C514 C515 C516 177.2(2) . . . . ? C511 C510 C59 C58 1.1(4) . . . . ? C57 C58 C59 C510 -1.4(4) . . . . ? C513 C58 C59 C510 178.9(2) . . . . ? C517 C518 C513 C514 1.4(3) . . . . ? C517 C518 C513 C58 -176.7(2) . . . . ? C515 C514 C513 C518 -0.4(3) . . . . ? C56 C514 C513 C518 -178.77(19) . . . . ? C515 C514 C513 C58 178.13(18) . . . . ? C56 C514 C513 C58 -0.3(2) . . . . ? C59 C58 C513 C518 -3.0(4) . . . . ? C57 C58 C513 C518 177.3(2) . . . . ? C59 C58 C513 C514 178.7(2) . . . . ? C57 C58 C513 C514 -1.0(2) . . . . ? C59 C510 C511 C512 -0.5(4) . . . . ? C57 C512 C511 C510 0.1(4) . . . . ? C513 C518 C517 C516 -1.2(4) . . . . ? C514 C515 C516 C517 1.1(3) . . . . ? C518 C517 C516 C515 0.0(4) . . . . ? C32 O33 C35 C36 -78.88(19) . . . . ? O33 C35 C36 C314 -177.49(15) . . . . ? O33 C35 C36 C37 -63.5(2) . . . . ? C314 C36 C37 C38 -178.8(2) . . . . ? C35 C36 C37 C38 62.2(3) . . . . ? C314 C36 C37 C312 1.5(2) . . . . ? C35 C36 C37 C312 -117.44(18) . . . . ? C32 N31 C22 C21 164.00(18) . . . . ? C32 N31 C22 C23 -14.9(3) . . . . ? C32 N31 C22 Fe2 -107.39(19) . . . . ? C24 Fe2 C22 N31 160.84(19) . . . . ? C28 Fe2 C22 N31 3.86(18) . . . . ? C25 Fe2 C22 N31 -154.86(18) . . . . ? C29 Fe2 C22 N31 47.00(19) . . . . ? C27 Fe2 C22 N31 -39.1(2) . . . . ? C21 Fe2 C22 N31 -116.8(2) . . . . ? C26 Fe2 C22 N31 -73.0(3) . . . . ? C23 Fe2 C22 N31 122.8(2) . . . . ? C210 Fe2 C22 N31 81.0(3) . . . . ? C24 Fe2 C22 C21 -82.35(12) . . . . ? C28 Fe2 C22 C21 120.67(12) . . . . ? C25 Fe2 C22 C21 -38.05(11) . . . . ? C29 Fe2 C22 C21 163.81(11) . . . . ? C27 Fe2 C22 C21 77.76(13) . . . . ? C26 Fe2 C22 C21 43.8(3) . . . . ? C23 Fe2 C22 C21 -120.40(16) . . . . ? C210 Fe2 C22 C21 -162.2(2) . . . . ? C24 Fe2 C22 C23 38.05(11) . . . . ? C28 Fe2 C22 C23 -118.92(12) . . . . ? C25 Fe2 C22 C23 82.35(12) . . . . ? C29 Fe2 C22 C23 -75.79(13) . . . . ? C27 Fe2 C22 C23 -161.84(11) . . . . ? C21 Fe2 C22 C23 120.40(16) . . . . ? C26 Fe2 C22 C23 164.2(2) . . . . ? C210 Fe2 C22 C23 -41.8(3) . . . . ? N31 C22 C23 C24 178.03(17) . . . . ? C21 C22 C23 C24 -1.0(2) . . . . ? Fe2 C22 C23 C24 -58.85(13) . . . . ? N31 C22 C23 Fe2 -123.13(19) . . . . ? C21 C22 C23 Fe2 57.84(13) . . . . ? C28 Fe2 C23 C24 -161.33(11) . . . . ? C25 Fe2 C23 C24 37.86(11) . . . . ? C29 Fe2 C23 C24 -118.71(12) . . . . ? C27 Fe2 C23 C24 165.1(2) . . . . ? C21 Fe2 C23 C24 81.72(12) . . . . ? C26 Fe2 C23 C24 -45.2(3) . . . . ? C210 Fe2 C23 C24 -77.36(13) . . . . ? C22 Fe2 C23 C24 118.65(16) . . . . ? C24 Fe2 C23 C22 -118.65(16) . . . . ? C28 Fe2 C23 C22 80.03(13) . . . . ? C25 Fe2 C23 C22 -80.79(12) . . . . ? C29 Fe2 C23 C22 122.65(11) . . . . ? C27 Fe2 C23 C22 46.5(3) . . . . ? C21 Fe2 C23 C22 -36.92(11) . . . . ? C26 Fe2 C23 C22 -163.8(2) . . . . ? C210 Fe2 C23 C22 163.99(11) . . . . ? C312 C37 C38 C39 1.7(3) . . . . ? C36 C37 C38 C39 -178.0(2) . . . . ? C22 N31 C32 O34 3.4(3) . . . . ? C22 N31 C32 O33 -176.91(16) . . . . ? C35 O33 C32 O34 -19.3(3) . . . . ? C35 O33 C32 N31 161.00(14) . . . . ? N31 C22 C21 C25 -177.75(17) . . . . ? C23 C22 C21 C25 1.3(2) . . . . ? Fe2 C22 C21 C25 59.26(13) . . . . ? N31 C22 C21 Fe2 122.99(18) . . . . ? C23 C22 C21 Fe2 -57.93(13) . . . . ? C24 Fe2 C21 C25 -37.89(11) . . . . ? C28 Fe2 C21 C25 162.77(11) . . . . ? C29 Fe2 C21 C25 -161.9(2) . . . . ? C27 Fe2 C21 C25 120.30(12) . . . . ? C26 Fe2 C21 C25 78.60(13) . . . . ? C23 Fe2 C21 C25 -81.71(12) . . . . ? C210 Fe2 C21 C25 44.6(3) . . . . ? C22 Fe2 C21 C25 -118.76(16) . . . . ? C24 Fe2 C21 C22 80.87(12) . . . . ? C28 Fe2 C21 C22 -78.47(13) . . . . ? C25 Fe2 C21 C22 118.76(16) . . . . ? C29 Fe2 C21 C22 -43.1(3) . . . . ? C27 Fe2 C21 C22 -120.94(11) . . . . ? C26 Fe2 C21 C22 -162.63(11) . . . . ? C23 Fe2 C21 C22 37.05(11) . . . . ? C210 Fe2 C21 C22 163.40(19) . . . . ? C45 O42 C41 O43 -1.8(3) . . . . ? C45 O42 C41 C28 178.08(16) . . . . ? C38 C37 C312 C311 -0.9(3) . . . . ? C36 C37 C312 C311 178.86(19) . . . . ? C38 C37 C312 C313 179.08(18) . . . . ? C36 C37 C312 C313 -1.2(2) . . . . ? O43 C41 C28 C27 -9.4(3) . . . . ? O42 C41 C28 C27 170.72(17) . . . . ? O43 C41 C28 C29 176.72(19) . . . . ? O42 C41 C28 C29 -3.2(3) . . . . ? O43 C41 C28 Fe2 -95.7(2) . . . . ? O42 C41 C28 Fe2 84.42(19) . . . . ? C24 Fe2 C28 C27 163.61(19) . . . . ? C25 Fe2 C28 C27 -44.2(3) . . . . ? C29 Fe2 C28 C27 119.20(16) . . . . ? C21 Fe2 C28 C27 -78.05(13) . . . . ? C26 Fe2 C28 C27 37.61(11) . . . . ? C23 Fe2 C28 C27 -162.41(11) . . . . ? C210 Fe2 C28 C27 81.31(12) . . . . ? C22 Fe2 C28 C27 -120.02(11) . . . . ? C24 Fe2 C28 C29 44.4(2) . . . . ? C25 Fe2 C28 C29 -163.4(2) . . . . ? C27 Fe2 C28 C29 -119.20(16) . . . . ? C21 Fe2 C28 C29 162.76(10) . . . . ? C26 Fe2 C28 C29 -81.59(12) . . . . ? C23 Fe2 C28 C29 78.39(13) . . . . ? C210 Fe2 C28 C29 -37.89(11) . . . . ? C22 Fe2 C28 C29 120.78(11) . . . . ? C24 Fe2 C28 C41 -77.5(3) . . . . ? C25 Fe2 C28 C41 74.6(3) . . . . ? C29 Fe2 C28 C41 -122.0(2) . . . . ? C27 Fe2 C28 C41 118.8(2) . . . . ? C21 Fe2 C28 C41 40.80(19) . . . . ? C26 Fe2 C28 C41 156.46(18) . . . . ? C23 Fe2 C28 C41 -43.57(18) . . . . ? C210 Fe2 C28 C41 -159.84(18) . . . . ? C22 Fe2 C28 C41 -1.17(17) . . . . ? C29 C28 C27 C26 -0.7(2) . . . . ? C41 C28 C27 C26 -175.62(18) . . . . ? Fe2 C28 C27 C26 -60.03(13) . . . . ? C29 C28 C27 Fe2 59.32(13) . . . . ? C41 C28 C27 Fe2 -115.59(18) . . . . ? C24 Fe2 C27 C26 -44.0(3) . . . . ? C28 Fe2 C27 C26 118.79(17) . . . . ? C25 Fe2 C27 C26 -77.97(14) . . . . ? C29 Fe2 C27 C26 80.68(13) . . . . ? C21 Fe2 C27 C26 -120.06(12) . . . . ? C23 Fe2 C27 C26 163.96(19) . . . . ? C210 Fe2 C27 C26 37.13(12) . . . . ? C22 Fe2 C27 C26 -161.73(12) . . . . ? C24 Fe2 C27 C28 -162.8(2) . . . . ? C25 Fe2 C27 C28 163.24(11) . . . . ? C29 Fe2 C27 C28 -38.11(11) . . . . ? C21 Fe2 C27 C28 121.15(11) . . . . ? C26 Fe2 C27 C28 -118.79(17) . . . . ? C23 Fe2 C27 C28 45.2(3) . . . . ? C210 Fe2 C27 C28 -81.66(12) . . . . ? C22 Fe2 C27 C28 79.48(13) . . . . ? C37 C36 C314 C315 -179.6(2) . . . . ? C35 C36 C314 C315 -59.0(3) . . . . ? C37 C36 C314 C313 -1.2(2) . . . . ? C35 C36 C314 C313 119.34(19) . . . . ? C37 C38 C39 C310 -1.1(3) . . . . ? C27 C28 C29 C210 0.8(2) . . . . ? C41 C28 C29 C210 175.50(18) . . . . ? Fe2 C28 C29 C210 60.23(13) . . . . ? C27 C28 C29 Fe2 -59.46(13) . . . . ? C41 C28 C29 Fe2 115.27(19) . . . . ? C24 Fe2 C29 C210 79.43(13) . . . . ? C28 Fe2 C29 C210 -118.37(16) . . . . ? C25 Fe2 C29 C210 46.7(2) . . . . ? C27 Fe2 C29 C210 -80.51(12) . . . . ? C21 Fe2 C29 C210 -165.2(2) . . . . ? C26 Fe2 C29 C210 -37.16(12) . . . . ? C23 Fe2 C29 C210 121.40(12) . . . . ? C22 Fe2 C29 C210 162.60(11) . . . . ? C24 Fe2 C29 C28 -162.20(11) . . . . ? C25 Fe2 C29 C28 165.06(18) . . . . ? C27 Fe2 C29 C28 37.86(11) . . . . ? C21 Fe2 C29 C28 -46.8(3) . . . . ? C26 Fe2 C29 C28 81.21(12) . . . . ? C23 Fe2 C29 C28 -120.23(11) . . . . ? C210 Fe2 C29 C28 118.37(16) . . . . ? C22 Fe2 C29 C28 -79.03(13) . . . . ? C28 C27 C26 C210 0.4(2) . . . . ? Fe2 C27 C26 C210 -58.82(14) . . . . ? C28 C27 C26 Fe2 59.20(13) . . . . ? C24 Fe2 C26 C27 162.79(11) . . . . ? C28 Fe2 C26 C27 -38.35(12) . . . . ? C25 Fe2 C26 C27 120.53(12) . . . . ? C29 Fe2 C26 C27 -83.06(12) . . . . ? C21 Fe2 C26 C27 78.44(14) . . . . ? C23 Fe2 C26 C27 -163.7(2) . . . . ? C210 Fe2 C26 C27 -120.22(17) . . . . ? C22 Fe2 C26 C27 46.2(3) . . . . ? C24 Fe2 C26 C210 -76.99(14) . . . . ? C28 Fe2 C26 C210 81.87(12) . . . . ? C25 Fe2 C26 C210 -119.25(12) . . . . ? C29 Fe2 C26 C210 37.16(11) . . . . ? C27 Fe2 C26 C210 120.22(17) . . . . ? C21 Fe2 C26 C210 -161.34(11) . . . . ? C23 Fe2 C26 C210 -43.5(3) . . . . ? C22 Fe2 C26 C210 166.46(19) . . . . ? C22 C23 C24 C25 0.3(2) . . . . ? Fe2 C23 C24 C25 -59.74(13) . . . . ? C22 C23 C24 Fe2 60.02(13) . . . . ? C28 Fe2 C24 C23 46.4(2) . . . . ? C25 Fe2 C24 C23 -119.28(16) . . . . ? C29 Fe2 C24 C23 79.19(13) . . . . ? C27 Fe2 C24 C23 -165.0(2) . . . . ? C21 Fe2 C24 C23 -81.60(12) . . . . ? C26 Fe2 C24 C23 162.53(11) . . . . ? C210 Fe2 C24 C23 121.09(12) . . . . ? C22 Fe2 C24 C23 -37.96(11) . . . . ? C28 Fe2 C24 C25 165.67(18) . . . . ? C29 Fe2 C24 C25 -161.52(11) . . . . ? C27 Fe2 C24 C25 -45.7(3) . . . . ? C21 Fe2 C24 C25 37.68(11) . . . . ? C26 Fe2 C24 C25 -78.18(14) . . . . ? C23 Fe2 C24 C25 119.28(16) . . . . ? C210 Fe2 C24 C25 -119.63(12) . . . . ? C22 Fe2 C24 C25 81.32(12) . . . . ? C313 C314 C315 C316 0.0(3) . . . . ? C36 C314 C315 C316 178.2(2) . . . . ? C23 C24 C25 C21 0.5(2) . . . . ? Fe2 C24 C25 C21 -59.81(13) . . . . ? C23 C24 C25 Fe2 60.35(13) . . . . ? C22 C21 C25 C24 -1.2(2) . . . . ? Fe2 C21 C25 C24 59.18(13) . . . . ? C22 C21 C25 Fe2 -60.33(13) . . . . ? C28 Fe2 C25 C24 -164.56(19) . . . . ? C29 Fe2 C25 C24 44.9(2) . . . . ? C27 Fe2 C25 C24 162.31(11) . . . . ? C21 Fe2 C25 C24 -119.21(16) . . . . ? C26 Fe2 C25 C24 120.74(12) . . . . ? C23 Fe2 C25 C24 -37.61(11) . . . . ? C210 Fe2 C25 C24 78.76(13) . . . . ? C22 Fe2 C25 C24 -81.41(12) . . . . ? C24 Fe2 C25 C21 119.21(16) . . . . ? C28 Fe2 C25 C21 -45.4(3) . . . . ? C29 Fe2 C25 C21 164.07(18) . . . . ? C27 Fe2 C25 C21 -78.48(13) . . . . ? C26 Fe2 C25 C21 -120.06(12) . . . . ? C23 Fe2 C25 C21 81.60(11) . . . . ? C210 Fe2 C25 C21 -162.03(11) . . . . ? C22 Fe2 C25 C21 37.80(11) . . . . ? C28 C29 C210 C26 -0.5(2) . . . . ? Fe2 C29 C210 C26 58.81(14) . . . . ? C28 C29 C210 Fe2 -59.35(13) . . . . ? C27 C26 C210 C29 0.1(2) . . . . ? Fe2 C26 C210 C29 -58.44(13) . . . . ? C27 C26 C210 Fe2 58.54(14) . . . . ? C24 Fe2 C210 C29 -118.50(12) . . . . ? C28 Fe2 C210 C29 38.73(11) . . . . ? C25 Fe2 C210 C29 -160.74(11) . . . . ? C27 Fe2 C210 C29 83.12(12) . . . . ? C21 Fe2 C210 C29 166.52(19) . . . . ? C26 Fe2 C210 C29 120.10(17) . . . . ? C23 Fe2 C210 C29 -76.82(14) . . . . ? C22 Fe2 C210 C29 -45.7(3) . . . . ? C24 Fe2 C210 C26 121.40(12) . . . . ? C28 Fe2 C210 C26 -81.37(12) . . . . ? C25 Fe2 C210 C26 79.16(14) . . . . ? C29 Fe2 C210 C26 -120.10(17) . . . . ? C27 Fe2 C210 C26 -36.98(12) . . . . ? C21 Fe2 C210 C26 46.4(3) . . . . ? C23 Fe2 C210 C26 163.09(11) . . . . ? C22 Fe2 C210 C26 -165.8(2) . . . . ? C37 C312 C311 C310 -0.5(3) . . . . ? C313 C312 C311 C310 179.6(2) . . . . ? C315 C314 C313 C318 0.2(3) . . . . ? C36 C314 C313 C318 -178.37(19) . . . . ? C315 C314 C313 C312 179.1(2) . . . . ? C36 C314 C313 C312 0.6(2) . . . . ? C311 C312 C313 C318 -0.9(4) . . . . ? C37 C312 C313 C318 179.2(2) . . . . ? C311 C312 C313 C314 -179.7(2) . . . . ? C37 C312 C313 C314 0.4(2) . . . . ? C312 C311 C310 C39 1.1(4) . . . . ? C38 C39 C310 C311 -0.3(4) . . . . ? C314 C315 C316 C317 -0.4(4) . . . . ? C315 C316 C317 C318 0.6(5) . . . . ? C316 C317 C318 C313 -0.4(4) . . . . ? C314 C313 C318 C317 0.0(3) . . . . ? C312 C313 C318 C317 -178.7(2) . . . . ? 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 N51 H51A O43 0.86 2.08 2.882(2) 154.6 1_545 N31 H31A O103 0.86 2.05 2.864(2) 156.7 1_565 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.98 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.368 _refine_diff_density_min -0.328 _refine_diff_density_rms 0.065