Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Li-Zhu Wu' _publ_contact_author_address ; ProfD Li-Zhu Wu Technical Institute of Physics and Chemistry, CAS Beijing 100080 CHINA ; _publ_contact_author_email LZWU@MAIL.IPC.AC.CN _publ_section_title ; Cucurbit[7]uril-included neutral intramolecular charge-transfer ferrocene derivatives ; loop_ _publ_author_name 'Li-Zhu Wu' 'Ke Feng' 'Chen-Ho Tung' 'Li-Ping Zhang' # Attachment 'FcO.cif' data_FcO _database_code_depnum_ccdc_archive 'CCDC 643870' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H13 Fe N O' _chemical_formula_weight 303.13 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 6.1798(11) _cell_length_b 14.148(3) _cell_length_c 15.437(3) _cell_angle_alpha 87.978(3) _cell_angle_beta 80.150(3) _cell_angle_gamma 84.116(3) _cell_volume 1322.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 2517 _cell_measurement_theta_min 2.90 _cell_measurement_theta_max 25.15 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.522 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 624 _exptl_absorpt_coefficient_mu 1.133 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.7727 _exptl_absorpt_correction_T_max 0.8951 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 6768 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 25.02 _reflns_number_total 4633 _reflns_number_gt 3472 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0609P)^2^+0.0495P] 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 4633 _refine_ls_number_parameters 361 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_ref 0.1116 _refine_ls_wR_factor_gt 0.0981 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _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 0.27132(7) 0.56185(3) 0.77193(3) 0.03577(15) Uani 1 1 d . . . Fe2 Fe 0.93990(7) 0.77051(3) 0.45151(3) 0.03770(16) Uani 1 1 d . . . O1 O 0.2587(4) 0.65181(19) 1.00965(14) 0.0499(6) Uani 1 1 d . . . O2 O 0.6714(4) 0.99288(17) 0.34952(15) 0.0503(6) Uani 1 1 d . . . N1 N 0.6111(4) 0.6419(2) 0.94267(16) 0.0359(6) Uani 1 1 d . . . N2 N 1.0263(4) 0.97273(19) 0.28570(16) 0.0356(6) Uani 1 1 d . . . C1 C 0.3665(5) 0.7149(2) 1.0495(2) 0.0372(8) Uani 1 1 d . . . C2 C 0.2867(6) 0.7756(3) 1.1174(2) 0.0535(10) Uani 1 1 d . . . H2A H 0.1402 0.7787 1.1451 0.064 Uiso 1 1 calc R . . C3 C 0.4320(7) 0.8312(3) 1.1425(3) 0.0624(11) Uani 1 1 d . . . H3A H 0.3833 0.8737 1.1880 0.075 Uiso 1 1 calc R . . C4 C 0.6509(7) 0.8256(3) 1.1016(3) 0.0616(11) Uani 1 1 d . . . H4A H 0.7461 0.8639 1.1208 0.074 Uiso 1 1 calc R . . C5 C 0.7313(6) 0.7647(3) 1.0332(3) 0.0544(10) Uani 1 1 d . . . H5A H 0.8779 0.7613 1.0056 0.065 Uiso 1 1 calc R . . C6 C 0.5830(5) 0.7087(2) 1.0075(2) 0.0404(8) Uani 1 1 d . . . C7 C 0.4159(6) 0.6120(2) 0.9467(2) 0.0432(8) Uani 1 1 d . . . C8 C 0.3647(5) 0.5401(2) 0.8916(2) 0.0386(8) Uani 1 1 d . . . C9 C 0.1552(5) 0.5071(3) 0.8920(2) 0.0438(8) Uani 1 1 d . . . H9A H 0.0173 0.5295 0.9302 0.053 Uiso 1 1 calc R . . C10 C 0.1805(6) 0.4360(3) 0.8289(2) 0.0478(9) Uani 1 1 d . . . H10A H 0.0630 0.4006 0.8148 0.057 Uiso 1 1 calc R . . C11 C 0.4050(6) 0.4256(3) 0.7879(2) 0.0529(9) Uani 1 1 d . . . H11A H 0.4694 0.3817 0.7405 0.063 Uiso 1 1 calc R . . C12 C 0.5195(6) 0.4896(3) 0.8264(2) 0.0477(9) Uani 1 1 d . . . H12A H 0.6771 0.4978 0.8110 0.057 Uiso 1 1 calc R . . C13 C 0.0315(7) 0.6610(3) 0.7417(3) 0.0628(11) Uani 1 1 d . . . H13A H -0.1131 0.6769 0.7781 0.075 Uiso 1 1 calc R . . C14 C 0.0810(8) 0.5916(3) 0.6781(3) 0.0670(12) Uani 1 1 d . . . H14A H -0.0232 0.5505 0.6617 0.080 Uiso 1 1 calc R . . C15 C 0.3036(8) 0.5905(3) 0.6410(2) 0.0679(12) Uani 1 1 d . . . H15A H 0.3826 0.5490 0.5940 0.081 Uiso 1 1 calc R . . C16 C 0.3939(7) 0.6599(3) 0.6829(3) 0.0661(12) Uani 1 1 d . . . H16A H 0.5470 0.6758 0.6703 0.079 Uiso 1 1 calc R . . C17 C 0.2226(8) 0.7036(3) 0.7454(3) 0.0663(12) Uani 1 1 d . . . H17A H 0.2361 0.7549 0.7846 0.080 Uiso 1 1 calc R . . C18 C 0.6863(5) 1.0291(2) 0.2644(2) 0.0413(8) Uani 1 1 d . . . C19 C 0.5234(6) 1.0695(3) 0.2207(3) 0.0560(10) Uani 1 1 d . . . H19A H 0.3763 1.0777 0.2475 0.067 Uiso 1 1 calc R . . C20 C 0.5913(8) 1.0971(3) 0.1343(3) 0.0664(12) Uani 1 1 d . . . H20A H 0.4865 1.1248 0.1021 0.080 Uiso 1 1 calc R . . C21 C 0.8092(7) 1.0848(3) 0.0944(3) 0.0646(12) Uani 1 1 d . . . H21A H 0.8471 1.1043 0.0361 0.078 Uiso 1 1 calc R . . C22 C 0.9725(6) 1.0445(3) 0.1386(2) 0.0566(10) Uani 1 1 d . . . H22A H 1.1198 1.0363 0.1119 0.068 Uiso 1 1 calc R . . C23 C 0.9046(5) 1.0168(2) 0.2248(2) 0.0410(8) Uani 1 1 d . . . C24 C 0.8806(6) 0.9608(2) 0.3555(2) 0.0430(8) Uani 1 1 d . . . C25 C 0.9322(5) 0.9137(2) 0.4353(2) 0.0397(8) Uani 1 1 d . . . C26 C 0.7796(6) 0.8909(2) 0.5113(2) 0.0470(9) Uani 1 1 d . . . H26A H 0.6199 0.9087 0.5215 0.056 Uiso 1 1 calc R . . C27 C 0.9010(7) 0.8383(3) 0.5693(2) 0.0562(10) Uani 1 1 d . . . H27A H 0.8393 0.8121 0.6268 0.067 Uiso 1 1 calc R . . C28 C 1.1256(7) 0.8287(3) 0.5304(2) 0.0546(10) Uani 1 1 d . . . H28A H 1.2464 0.7950 0.5563 0.066 Uiso 1 1 calc R . . C29 C 1.1461(6) 0.8753(3) 0.4478(2) 0.0459(8) Uani 1 1 d . . . H29A H 1.2836 0.8803 0.4063 0.055 Uiso 1 1 calc R . . C30 C 0.7082(6) 0.6887(3) 0.4252(3) 0.0637(11) Uani 1 1 d . . . H30A H 0.5481 0.7010 0.4432 0.076 Uiso 1 1 calc R . . C31 C 0.8548(7) 0.6350(3) 0.4725(3) 0.0606(11) Uani 1 1 d . . . H31A H 0.8149 0.6040 0.5300 0.073 Uiso 1 1 calc R . . C32 C 1.0669(7) 0.6344(3) 0.4241(3) 0.0593(10) Uani 1 1 d . . . H32A H 1.2019 0.6026 0.4413 0.071 Uiso 1 1 calc R . . C33 C 1.0528(7) 0.6864(3) 0.3463(2) 0.0601(10) Uani 1 1 d . . . H33A H 1.1763 0.6974 0.2992 0.072 Uiso 1 1 calc R . . C34 C 0.8327(7) 0.7199(3) 0.3473(3) 0.0597(11) Uani 1 1 d . . . H34A H 0.7747 0.7584 0.3009 0.072 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 0.0419(3) 0.0373(3) 0.0287(3) 0.00304(19) -0.00827(19) -0.0038(2) Fe2 0.0487(3) 0.0319(3) 0.0331(3) -0.0032(2) -0.0084(2) -0.0032(2) O1 0.0472(14) 0.0623(18) 0.0414(14) 0.0006(12) -0.0099(11) -0.0079(12) O2 0.0524(15) 0.0477(16) 0.0502(15) 0.0042(12) -0.0082(11) -0.0045(12) N1 0.0302(14) 0.0454(18) 0.0319(14) -0.0021(12) -0.0070(11) 0.0008(12) N2 0.0345(14) 0.0412(17) 0.0301(14) 0.0049(12) -0.0045(11) -0.0016(12) C1 0.0407(18) 0.039(2) 0.0325(17) -0.0006(14) -0.0126(14) 0.0027(15) C2 0.052(2) 0.057(3) 0.049(2) -0.0011(18) -0.0093(17) 0.0062(18) C3 0.082(3) 0.046(3) 0.060(3) -0.0137(19) -0.024(2) 0.011(2) C4 0.074(3) 0.041(2) 0.079(3) -0.007(2) -0.039(2) -0.006(2) C5 0.043(2) 0.056(3) 0.067(3) 0.002(2) -0.0166(18) -0.0061(18) C6 0.0409(19) 0.039(2) 0.0422(19) 0.0042(15) -0.0128(15) 0.0000(15) C7 0.055(2) 0.041(2) 0.0334(18) 0.0022(15) -0.0135(16) 0.0044(17) C8 0.0450(19) 0.040(2) 0.0315(17) 0.0059(14) -0.0112(14) -0.0034(15) C9 0.048(2) 0.052(2) 0.0313(18) 0.0110(16) -0.0065(14) -0.0086(16) C10 0.060(2) 0.039(2) 0.048(2) 0.0059(16) -0.0182(17) -0.0068(17) C11 0.063(2) 0.038(2) 0.058(2) -0.0094(17) -0.0177(19) 0.0087(18) C12 0.0439(19) 0.050(2) 0.049(2) -0.0004(17) -0.0147(16) 0.0071(16) C13 0.059(2) 0.059(3) 0.068(3) 0.023(2) -0.020(2) 0.009(2) C14 0.091(3) 0.066(3) 0.057(3) 0.016(2) -0.043(2) -0.021(2) C15 0.102(3) 0.071(3) 0.028(2) 0.0075(19) -0.006(2) -0.004(3) C16 0.070(3) 0.076(3) 0.054(3) 0.030(2) -0.011(2) -0.024(2) C17 0.116(4) 0.037(2) 0.053(3) 0.0105(18) -0.039(2) -0.009(2) C18 0.047(2) 0.032(2) 0.046(2) 0.0024(15) -0.0120(16) -0.0048(15) C19 0.050(2) 0.042(2) 0.079(3) 0.006(2) -0.020(2) -0.0064(17) C20 0.088(3) 0.049(3) 0.076(3) 0.022(2) -0.050(2) -0.018(2) C21 0.091(3) 0.065(3) 0.043(2) 0.017(2) -0.017(2) -0.030(2) C22 0.061(2) 0.061(3) 0.049(2) 0.0093(19) -0.0073(18) -0.017(2) C23 0.046(2) 0.035(2) 0.0430(19) 0.0025(15) -0.0089(15) -0.0063(15) C24 0.052(2) 0.030(2) 0.051(2) -0.0026(15) -0.0196(17) -0.0038(15) C25 0.052(2) 0.0286(19) 0.0399(19) -0.0044(14) -0.0099(15) -0.0041(15) C26 0.062(2) 0.035(2) 0.042(2) -0.0097(15) -0.0022(17) 0.0002(17) C27 0.098(3) 0.042(2) 0.0293(19) -0.0071(16) -0.0101(19) -0.006(2) C28 0.080(3) 0.041(2) 0.052(2) -0.0034(17) -0.034(2) -0.0087(19) C29 0.048(2) 0.042(2) 0.051(2) 0.0010(16) -0.0158(16) -0.0087(16) C30 0.052(2) 0.062(3) 0.080(3) -0.024(2) -0.010(2) -0.010(2) C31 0.088(3) 0.041(2) 0.054(2) -0.0006(18) -0.008(2) -0.020(2) C32 0.079(3) 0.033(2) 0.068(3) -0.0119(19) -0.024(2) 0.0073(19) C33 0.076(3) 0.051(3) 0.049(2) -0.0156(19) 0.0051(19) -0.004(2) C34 0.094(3) 0.043(2) 0.050(2) -0.0132(18) -0.033(2) -0.003(2) _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 C14 2.025(4) . ? Fe1 C9 2.026(3) . ? Fe1 C15 2.027(4) . ? Fe1 C16 2.028(4) . ? Fe1 C8 2.032(3) . ? Fe1 C17 2.035(4) . ? Fe1 C13 2.036(4) . ? Fe1 C12 2.040(3) . ? Fe1 C11 2.042(4) . ? Fe1 C10 2.046(4) . ? Fe2 C34 2.020(4) . ? Fe2 C25 2.028(3) . ? Fe2 C33 2.029(4) . ? Fe2 C30 2.032(4) . ? Fe2 C32 2.034(4) . ? Fe2 C31 2.040(4) . ? Fe2 C29 2.045(3) . ? Fe2 C26 2.046(3) . ? Fe2 C27 2.052(3) . ? Fe2 C28 2.055(4) . ? O1 C7 1.345(4) . ? O1 C1 1.385(4) . ? O2 C24 1.343(4) . ? O2 C18 1.385(4) . ? N1 C7 1.309(4) . ? N1 C6 1.379(4) . ? N2 C24 1.298(4) . ? N2 C23 1.393(4) . ? C1 C2 1.371(5) . ? C1 C6 1.379(4) . ? C2 C3 1.365(6) . ? C2 H2A 0.9300 . ? C3 C4 1.388(6) . ? C3 H3A 0.9300 . ? C4 C5 1.379(6) . ? C4 H4A 0.9300 . ? C5 C6 1.385(5) . ? C5 H5A 0.9300 . ? C7 C8 1.441(5) . ? C8 C9 1.419(4) . ? C8 C12 1.421(5) . ? C9 C10 1.403(5) . ? C9 H9A 0.9800 . ? C10 C11 1.418(5) . ? C10 H10A 0.9800 . ? C11 C12 1.409(5) . ? C11 H11A 0.9800 . ? C12 H12A 0.9800 . ? C13 C14 1.388(6) . ? C13 C17 1.391(6) . ? C13 H13A 0.9800 . ? C14 C15 1.395(6) . ? C14 H14A 0.9800 . ? C15 C16 1.405(6) . ? C15 H15A 0.9800 . ? C16 C17 1.412(6) . ? C16 H16A 0.9800 . ? C17 H17A 0.9800 . ? C18 C19 1.372(5) . ? C18 C23 1.379(4) . ? C19 C20 1.382(5) . ? C19 H19A 0.9300 . ? C20 C21 1.378(6) . ? C20 H20A 0.9300 . ? C21 C22 1.378(5) . ? C21 H21A 0.9300 . ? C22 C23 1.381(5) . ? C22 H22A 0.9300 . ? C24 C25 1.448(4) . ? C25 C29 1.418(5) . ? C25 C26 1.424(5) . ? C26 C27 1.409(5) . ? C26 H26A 0.9800 . ? C27 C28 1.410(5) . ? C27 H27A 0.9800 . ? C28 C29 1.407(5) . ? C28 H28A 0.9800 . ? C29 H29A 0.9800 . ? C30 C34 1.396(5) . ? C30 C31 1.405(6) . ? C30 H30A 0.9800 . ? C31 C32 1.393(5) . ? C31 H31A 0.9800 . ? C32 C33 1.397(5) . ? C32 H32A 0.9800 . ? C33 C34 1.391(5) . ? C33 H33A 0.9800 . ? C34 H34A 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 C14 Fe1 C9 122.98(16) . . ? C14 Fe1 C15 40.29(16) . . ? C9 Fe1 C15 159.79(18) . . ? C14 Fe1 C16 67.84(17) . . ? C9 Fe1 C16 157.26(18) . . ? C15 Fe1 C16 40.54(17) . . ? C14 Fe1 C8 161.22(17) . . ? C9 Fe1 C8 40.94(13) . . ? C15 Fe1 C8 157.80(17) . . ? C16 Fe1 C8 123.30(16) . . ? C14 Fe1 C17 67.37(17) . . ? C9 Fe1 C17 120.97(17) . . ? C15 Fe1 C17 67.93(18) . . ? C16 Fe1 C17 40.66(17) . . ? C8 Fe1 C17 110.07(15) . . ? C14 Fe1 C13 39.97(17) . . ? C9 Fe1 C13 106.62(15) . . ? C15 Fe1 C13 67.61(18) . . ? C16 Fe1 C13 67.80(17) . . ? C8 Fe1 C13 126.08(16) . . ? C17 Fe1 C13 39.95(17) . . ? C14 Fe1 C12 155.13(18) . . ? C9 Fe1 C12 68.80(14) . . ? C15 Fe1 C12 121.82(17) . . ? C16 Fe1 C12 110.29(16) . . ? C8 Fe1 C12 40.86(13) . . ? C17 Fe1 C12 128.52(17) . . ? C13 Fe1 C12 164.35(17) . . ? C14 Fe1 C11 119.34(17) . . ? C9 Fe1 C11 68.27(15) . . ? C15 Fe1 C11 107.68(17) . . ? C16 Fe1 C11 126.74(18) . . ? C8 Fe1 C11 68.17(14) . . ? C17 Fe1 C11 164.91(18) . . ? C13 Fe1 C11 153.37(18) . . ? C12 Fe1 C11 40.39(14) . . ? C14 Fe1 C10 105.52(16) . . ? C9 Fe1 C10 40.32(14) . . ? C15 Fe1 C10 123.82(17) . . ? C16 Fe1 C10 162.08(18) . . ? C8 Fe1 C10 68.17(14) . . ? C17 Fe1 C10 153.97(18) . . ? C13 Fe1 C10 118.56(16) . . ? C12 Fe1 C10 68.30(14) . . ? C11 Fe1 C10 40.61(14) . . ? C34 Fe2 C25 107.29(15) . . ? C34 Fe2 C33 40.17(15) . . ? C25 Fe2 C33 119.18(15) . . ? C34 Fe2 C30 40.31(16) . . ? C25 Fe2 C30 125.97(16) . . ? C33 Fe2 C30 67.74(16) . . ? C34 Fe2 C32 67.58(16) . . ? C25 Fe2 C32 153.80(16) . . ? C33 Fe2 C32 40.20(15) . . ? C30 Fe2 C32 67.80(17) . . ? C34 Fe2 C31 67.48(17) . . ? C25 Fe2 C31 164.03(16) . . ? C33 Fe2 C31 67.33(16) . . ? C30 Fe2 C31 40.39(16) . . ? C32 Fe2 C31 39.98(16) . . ? C34 Fe2 C29 126.10(16) . . ? C25 Fe2 C29 40.75(13) . . ? C33 Fe2 C29 107.88(16) . . ? C30 Fe2 C29 163.34(16) . . ? C32 Fe2 C29 120.03(16) . . ? C31 Fe2 C29 154.50(16) . . ? C34 Fe2 C26 119.62(16) . . ? C25 Fe2 C26 40.90(13) . . ? C33 Fe2 C26 153.77(16) . . ? C30 Fe2 C26 107.92(16) . . ? C32 Fe2 C26 164.38(15) . . ? C31 Fe2 C26 127.19(16) . . ? C29 Fe2 C26 68.45(15) . . ? C34 Fe2 C27 154.46(18) . . ? C25 Fe2 C27 67.98(14) . . ? C33 Fe2 C27 164.45(17) . . ? C30 Fe2 C27 120.77(17) . . ? C32 Fe2 C27 127.80(16) . . ? C31 Fe2 C27 109.79(16) . . ? C29 Fe2 C27 67.71(16) . . ? C26 Fe2 C27 40.24(14) . . ? C34 Fe2 C28 163.52(18) . . ? C25 Fe2 C28 67.97(14) . . ? C33 Fe2 C28 127.02(17) . . ? C30 Fe2 C28 155.14(17) . . ? C32 Fe2 C28 109.24(16) . . ? C31 Fe2 C28 121.30(16) . . ? C29 Fe2 C28 40.15(14) . . ? C26 Fe2 C28 67.90(15) . . ? C27 Fe2 C28 40.15(15) . . ? C7 O1 C1 104.1(3) . . ? C24 O2 C18 103.6(2) . . ? C7 N1 C6 104.7(3) . . ? C24 N2 C23 104.4(3) . . ? C2 C1 C6 122.7(3) . . ? C2 C1 O1 129.8(3) . . ? C6 C1 O1 107.6(3) . . ? C3 C2 C1 117.0(4) . . ? C3 C2 H2A 121.5 . . ? C1 C2 H2A 121.5 . . ? C2 C3 C4 121.3(4) . . ? C2 C3 H3A 119.4 . . ? C4 C3 H3A 119.4 . . ? C5 C4 C3 121.8(4) . . ? C5 C4 H4A 119.1 . . ? C3 C4 H4A 119.1 . . ? C4 C5 C6 116.7(3) . . ? C4 C5 H5A 121.6 . . ? C6 C5 H5A 121.6 . . ? C1 C6 N1 108.6(3) . . ? C1 C6 C5 120.6(3) . . ? N1 C6 C5 130.8(3) . . ? N1 C7 O1 114.9(3) . . ? N1 C7 C8 124.9(3) . . ? O1 C7 C8 120.1(3) . . ? C9 C8 C12 107.9(3) . . ? C9 C8 C7 127.0(3) . . ? C12 C8 C7 125.1(3) . . ? C9 C8 Fe1 69.33(17) . . ? C12 C8 Fe1 69.88(18) . . ? C7 C8 Fe1 126.3(2) . . ? C10 C9 C8 108.1(3) . . ? C10 C9 Fe1 70.58(19) . . ? C8 C9 Fe1 69.73(17) . . ? C10 C9 H9A 125.9 . . ? C8 C9 H9A 125.9 . . ? Fe1 C9 H9A 125.9 . . ? C9 C10 C11 108.0(3) . . ? C9 C10 Fe1 69.1(2) . . ? C11 C10 Fe1 69.6(2) . . ? C9 C10 H10A 126.0 . . ? C11 C10 H10A 126.0 . . ? Fe1 C10 H10A 126.0 . . ? C12 C11 C10 108.4(3) . . ? C12 C11 Fe1 69.7(2) . . ? C10 C11 Fe1 69.8(2) . . ? C12 C11 H11A 125.8 . . ? C10 C11 H11A 125.8 . . ? Fe1 C11 H11A 125.8 . . ? C11 C12 C8 107.5(3) . . ? C11 C12 Fe1 69.89(19) . . ? C8 C12 Fe1 69.25(18) . . ? C11 C12 H12A 126.2 . . ? C8 C12 H12A 126.2 . . ? Fe1 C12 H12A 126.2 . . ? C14 C13 C17 108.3(4) . . ? C14 C13 Fe1 69.6(2) . . ? C17 C13 Fe1 70.0(2) . . ? C14 C13 H13A 125.9 . . ? C17 C13 H13A 125.9 . . ? Fe1 C13 H13A 125.9 . . ? C13 C14 C15 108.6(4) . . ? C13 C14 Fe1 70.4(2) . . ? C15 C14 Fe1 69.9(2) . . ? C13 C14 H14A 125.7 . . ? C15 C14 H14A 125.7 . . ? Fe1 C14 H14A 125.7 . . ? C14 C15 C16 107.8(4) . . ? C14 C15 Fe1 69.8(2) . . ? C16 C15 Fe1 69.8(2) . . ? C14 C15 H15A 126.1 . . ? C16 C15 H15A 126.1 . . ? Fe1 C15 H15A 126.1 . . ? C15 C16 C17 107.4(4) . . ? C15 C16 Fe1 69.7(2) . . ? C17 C16 Fe1 69.9(2) . . ? C15 C16 H16A 126.3 . . ? C17 C16 H16A 126.3 . . ? Fe1 C16 H16A 126.3 . . ? C13 C17 C16 108.0(4) . . ? C13 C17 Fe1 70.0(2) . . ? C16 C17 Fe1 69.4(2) . . ? C13 C17 H17A 126.0 . . ? C16 C17 H17A 126.0 . . ? Fe1 C17 H17A 126.0 . . ? C19 C18 C23 122.2(3) . . ? C19 C18 O2 129.8(3) . . ? C23 C18 O2 108.0(3) . . ? C18 C19 C20 115.9(4) . . ? C18 C19 H19A 122.0 . . ? C20 C19 H19A 122.0 . . ? C21 C20 C19 122.1(4) . . ? C21 C20 H20A 118.9 . . ? C19 C20 H20A 118.9 . . ? C20 C21 C22 121.8(4) . . ? C20 C21 H21A 119.1 . . ? C22 C21 H21A 119.1 . . ? C21 C22 C23 116.1(3) . . ? C21 C22 H22A 122.0 . . ? C23 C22 H22A 122.0 . . ? C18 C23 C22 121.9(3) . . ? C18 C23 N2 108.0(3) . . ? C22 C23 N2 130.0(3) . . ? N2 C24 O2 115.9(3) . . ? N2 C24 C25 123.8(3) . . ? O2 C24 C25 120.3(3) . . ? C29 C25 C26 108.1(3) . . ? C29 C25 C24 124.8(3) . . ? C26 C25 C24 126.9(3) . . ? C29 C25 Fe2 70.25(19) . . ? C26 C25 Fe2 70.19(19) . . ? C24 C25 Fe2 121.5(2) . . ? C27 C26 C25 107.2(3) . . ? C27 C26 Fe2 70.1(2) . . ? C25 C26 Fe2 68.90(18) . . ? C27 C26 H26A 126.4 . . ? C25 C26 H26A 126.4 . . ? Fe2 C26 H26A 126.4 . . ? C26 C27 C28 108.7(3) . . ? C26 C27 Fe2 69.64(19) . . ? C28 C27 Fe2 70.1(2) . . ? C26 C27 H27A 125.7 . . ? C28 C27 H27A 125.7 . . ? Fe2 C27 H27A 125.7 . . ? C29 C28 C27 108.2(3) . . ? C29 C28 Fe2 69.53(19) . . ? C27 C28 Fe2 69.8(2) . . ? C29 C28 H28A 125.9 . . ? C27 C28 H28A 125.9 . . ? Fe2 C28 H28A 125.9 . . ? C28 C29 C25 107.8(3) . . ? C28 C29 Fe2 70.3(2) . . ? C25 C29 Fe2 69.00(19) . . ? C28 C29 H29A 126.1 . . ? C25 C29 H29A 126.1 . . ? Fe2 C29 H29A 126.1 . . ? C34 C30 C31 107.2(4) . . ? C34 C30 Fe2 69.4(2) . . ? C31 C30 Fe2 70.1(2) . . ? C34 C30 H30A 126.4 . . ? C31 C30 H30A 126.4 . . ? Fe2 C30 H30A 126.4 . . ? C32 C31 C30 108.3(4) . . ? C32 C31 Fe2 69.8(2) . . ? C30 C31 Fe2 69.5(2) . . ? C32 C31 H31A 125.9 . . ? C30 C31 H31A 125.9 . . ? Fe2 C31 H31A 125.9 . . ? C31 C32 C33 107.9(4) . . ? C31 C32 Fe2 70.2(2) . . ? C33 C32 Fe2 69.7(2) . . ? C31 C32 H32A 126.0 . . ? C33 C32 H32A 126.0 . . ? Fe2 C32 H32A 126.0 . . ? C34 C33 C32 108.0(4) . . ? C34 C33 Fe2 69.6(2) . . ? C32 C33 Fe2 70.1(2) . . ? C34 C33 H33A 126.0 . . ? C32 C33 H33A 126.0 . . ? Fe2 C33 H33A 126.0 . . ? C33 C34 C30 108.6(4) . . ? C33 C34 Fe2 70.3(2) . . ? C30 C34 Fe2 70.3(2) . . ? C33 C34 H34A 125.7 . . ? C30 C34 H34A 125.7 . . ? Fe2 C34 H34A 125.7 . . ? 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 C7 O1 C1 C2 179.3(3) . . . . ? C7 O1 C1 C6 0.0(3) . . . . ? C6 C1 C2 C3 0.2(5) . . . . ? O1 C1 C2 C3 -179.1(3) . . . . ? C1 C2 C3 C4 -0.6(6) . . . . ? C2 C3 C4 C5 0.8(6) . . . . ? C3 C4 C5 C6 -0.4(6) . . . . ? C2 C1 C6 N1 -180.0(3) . . . . ? O1 C1 C6 N1 -0.5(3) . . . . ? C2 C1 C6 C5 0.1(5) . . . . ? O1 C1 C6 C5 179.6(3) . . . . ? C7 N1 C6 C1 0.9(3) . . . . ? C7 N1 C6 C5 -179.2(4) . . . . ? C4 C5 C6 C1 0.0(5) . . . . ? C4 C5 C6 N1 -179.9(3) . . . . ? C6 N1 C7 O1 -1.0(4) . . . . ? C6 N1 C7 C8 -179.1(3) . . . . ? C1 O1 C7 N1 0.7(4) . . . . ? C1 O1 C7 C8 178.9(3) . . . . ? N1 C7 C8 C9 -178.3(3) . . . . ? O1 C7 C8 C9 3.6(5) . . . . ? N1 C7 C8 C12 1.6(5) . . . . ? O1 C7 C8 C12 -176.5(3) . . . . ? N1 C7 C8 Fe1 -88.1(4) . . . . ? O1 C7 C8 Fe1 93.9(3) . . . . ? C14 Fe1 C8 C9 35.9(6) . . . . ? C15 Fe1 C8 C9 -164.9(4) . . . . ? C16 Fe1 C8 C9 157.9(2) . . . . ? C17 Fe1 C8 C9 114.5(2) . . . . ? C13 Fe1 C8 C9 72.6(3) . . . . ? C12 Fe1 C8 C9 -119.3(3) . . . . ? C11 Fe1 C8 C9 -81.5(2) . . . . ? C10 Fe1 C8 C9 -37.6(2) . . . . ? C14 Fe1 C8 C12 155.2(5) . . . . ? C9 Fe1 C8 C12 119.3(3) . . . . ? C15 Fe1 C8 C12 -45.6(5) . . . . ? C16 Fe1 C8 C12 -82.8(3) . . . . ? C17 Fe1 C8 C12 -126.2(2) . . . . ? C13 Fe1 C8 C12 -168.2(2) . . . . ? C11 Fe1 C8 C12 37.7(2) . . . . ? C10 Fe1 C8 C12 81.6(2) . . . . ? C14 Fe1 C8 C7 -85.4(6) . . . . ? C9 Fe1 C8 C7 -121.4(4) . . . . ? C15 Fe1 C8 C7 73.7(5) . . . . ? C16 Fe1 C8 C7 36.5(4) . . . . ? C17 Fe1 C8 C7 -6.9(3) . . . . ? C13 Fe1 C8 C7 -48.8(4) . . . . ? C12 Fe1 C8 C7 119.4(4) . . . . ? C11 Fe1 C8 C7 157.1(3) . . . . ? C10 Fe1 C8 C7 -159.0(3) . . . . ? C12 C8 C9 C10 1.0(4) . . . . ? C7 C8 C9 C10 -179.1(3) . . . . ? Fe1 C8 C9 C10 60.4(2) . . . . ? C12 C8 C9 Fe1 -59.4(2) . . . . ? C7 C8 C9 Fe1 120.5(3) . . . . ? C14 Fe1 C9 C10 74.2(3) . . . . ? C15 Fe1 C9 C10 44.7(5) . . . . ? C16 Fe1 C9 C10 -173.1(4) . . . . ? C8 Fe1 C9 C10 -118.8(3) . . . . ? C17 Fe1 C9 C10 155.9(2) . . . . ? C13 Fe1 C9 C10 114.8(2) . . . . ? C12 Fe1 C9 C10 -81.0(2) . . . . ? C11 Fe1 C9 C10 -37.5(2) . . . . ? C14 Fe1 C9 C8 -167.0(2) . . . . ? C15 Fe1 C9 C8 163.4(4) . . . . ? C16 Fe1 C9 C8 -54.3(5) . . . . ? C17 Fe1 C9 C8 -85.4(2) . . . . ? C13 Fe1 C9 C8 -126.4(2) . . . . ? C12 Fe1 C9 C8 37.8(2) . . . . ? C11 Fe1 C9 C8 81.3(2) . . . . ? C10 Fe1 C9 C8 118.8(3) . . . . ? C8 C9 C10 C11 -1.0(4) . . . . ? Fe1 C9 C10 C11 58.9(2) . . . . ? C8 C9 C10 Fe1 -59.9(2) . . . . ? C14 Fe1 C10 C9 -123.1(2) . . . . ? C15 Fe1 C10 C9 -163.0(2) . . . . ? C16 Fe1 C10 C9 171.4(4) . . . . ? C8 Fe1 C10 C9 38.22(19) . . . . ? C17 Fe1 C10 C9 -53.1(4) . . . . ? C13 Fe1 C10 C9 -82.1(3) . . . . ? C12 Fe1 C10 C9 82.4(2) . . . . ? C11 Fe1 C10 C9 119.7(3) . . . . ? C14 Fe1 C10 C11 117.2(2) . . . . ? C9 Fe1 C10 C11 -119.7(3) . . . . ? C15 Fe1 C10 C11 77.3(3) . . . . ? C16 Fe1 C10 C11 51.7(6) . . . . ? C8 Fe1 C10 C11 -81.5(2) . . . . ? C17 Fe1 C10 C11 -172.7(3) . . . . ? C13 Fe1 C10 C11 158.2(2) . . . . ? C12 Fe1 C10 C11 -37.3(2) . . . . ? C9 C10 C11 C12 0.7(4) . . . . ? Fe1 C10 C11 C12 59.2(3) . . . . ? C9 C10 C11 Fe1 -58.6(2) . . . . ? C14 Fe1 C11 C12 161.0(2) . . . . ? C9 Fe1 C11 C12 -82.4(2) . . . . ? C15 Fe1 C11 C12 118.7(2) . . . . ? C16 Fe1 C11 C12 77.9(3) . . . . ? C8 Fe1 C11 C12 -38.1(2) . . . . ? C17 Fe1 C11 C12 48.1(7) . . . . ? C13 Fe1 C11 C12 -166.2(3) . . . . ? C10 Fe1 C11 C12 -119.6(3) . . . . ? C14 Fe1 C11 C10 -79.4(3) . . . . ? C9 Fe1 C11 C10 37.2(2) . . . . ? C15 Fe1 C11 C10 -121.7(2) . . . . ? C16 Fe1 C11 C10 -162.5(2) . . . . ? C8 Fe1 C11 C10 81.5(2) . . . . ? C17 Fe1 C11 C10 167.7(5) . . . . ? C13 Fe1 C11 C10 -46.6(4) . . . . ? C12 Fe1 C11 C10 119.6(3) . . . . ? C10 C11 C12 C8 -0.1(4) . . . . ? Fe1 C11 C12 C8 59.3(2) . . . . ? C10 C11 C12 Fe1 -59.3(2) . . . . ? C9 C8 C12 C11 -0.6(4) . . . . ? C7 C8 C12 C11 179.5(3) . . . . ? Fe1 C8 C12 C11 -59.7(2) . . . . ? C9 C8 C12 Fe1 59.1(2) . . . . ? C7 C8 C12 Fe1 -120.8(3) . . . . ? C14 Fe1 C12 C11 -42.5(5) . . . . ? C9 Fe1 C12 C11 81.0(2) . . . . ? C15 Fe1 C12 C11 -79.7(3) . . . . ? C16 Fe1 C12 C11 -123.3(3) . . . . ? C8 Fe1 C12 C11 118.8(3) . . . . ? C17 Fe1 C12 C11 -165.7(2) . . . . ? C13 Fe1 C12 C11 156.6(5) . . . . ? C10 Fe1 C12 C11 37.5(2) . . . . ? C14 Fe1 C12 C8 -161.3(4) . . . . ? C9 Fe1 C12 C8 -37.8(2) . . . . ? C15 Fe1 C12 C8 161.5(2) . . . . ? C16 Fe1 C12 C8 117.9(2) . . . . ? C17 Fe1 C12 C8 75.5(3) . . . . ? C13 Fe1 C12 C8 37.8(7) . . . . ? C11 Fe1 C12 C8 -118.8(3) . . . . ? C10 Fe1 C12 C8 -81.3(2) . . . . ? C9 Fe1 C13 C14 -121.9(3) . . . . ? C15 Fe1 C13 C14 37.5(3) . . . . ? C16 Fe1 C13 C14 81.5(3) . . . . ? C8 Fe1 C13 C14 -162.6(2) . . . . ? C17 Fe1 C13 C14 119.4(4) . . . . ? C12 Fe1 C13 C14 167.6(5) . . . . ? C11 Fe1 C13 C14 -47.4(5) . . . . ? C10 Fe1 C13 C14 -79.9(3) . . . . ? C14 Fe1 C13 C17 -119.4(4) . . . . ? C9 Fe1 C13 C17 118.7(3) . . . . ? C15 Fe1 C13 C17 -81.9(3) . . . . ? C16 Fe1 C13 C17 -37.9(3) . . . . ? C8 Fe1 C13 C17 77.9(3) . . . . ? C12 Fe1 C13 C17 48.2(7) . . . . ? C11 Fe1 C13 C17 -166.8(3) . . . . ? C10 Fe1 C13 C17 160.6(2) . . . . ? C17 C13 C14 C15 -0.2(4) . . . . ? Fe1 C13 C14 C15 -59.7(3) . . . . ? C17 C13 C14 Fe1 59.5(3) . . . . ? C9 Fe1 C14 C13 75.9(3) . . . . ? C15 Fe1 C14 C13 -119.4(4) . . . . ? C16 Fe1 C14 C13 -81.4(3) . . . . ? C8 Fe1 C14 C13 48.6(6) . . . . ? C17 Fe1 C14 C13 -37.3(3) . . . . ? C12 Fe1 C14 C13 -172.1(3) . . . . ? C11 Fe1 C14 C13 157.8(2) . . . . ? C10 Fe1 C14 C13 116.2(3) . . . . ? C9 Fe1 C14 C15 -164.7(3) . . . . ? C16 Fe1 C14 C15 37.9(3) . . . . ? C8 Fe1 C14 C15 168.0(4) . . . . ? C17 Fe1 C14 C15 82.1(3) . . . . ? C13 Fe1 C14 C15 119.4(4) . . . . ? C12 Fe1 C14 C15 -52.7(5) . . . . ? C11 Fe1 C14 C15 -82.9(3) . . . . ? C10 Fe1 C14 C15 -124.5(3) . . . . ? C13 C14 C15 C16 0.4(5) . . . . ? Fe1 C14 C15 C16 -59.7(3) . . . . ? C13 C14 C15 Fe1 60.1(3) . . . . ? C9 Fe1 C15 C14 39.8(6) . . . . ? C16 Fe1 C15 C14 -118.8(4) . . . . ? C8 Fe1 C15 C14 -169.8(4) . . . . ? C17 Fe1 C15 C14 -80.6(3) . . . . ? C13 Fe1 C15 C14 -37.3(3) . . . . ? C12 Fe1 C15 C14 156.8(3) . . . . ? C11 Fe1 C15 C14 114.8(3) . . . . ? C10 Fe1 C15 C14 73.0(3) . . . . ? C14 Fe1 C15 C16 118.8(4) . . . . ? C9 Fe1 C15 C16 158.6(4) . . . . ? C8 Fe1 C15 C16 -51.0(6) . . . . ? C17 Fe1 C15 C16 38.2(3) . . . . ? C13 Fe1 C15 C16 81.6(3) . . . . ? C12 Fe1 C15 C16 -84.4(3) . . . . ? C11 Fe1 C15 C16 -126.4(3) . . . . ? C10 Fe1 C15 C16 -168.2(2) . . . . ? C14 C15 C16 C17 -0.4(4) . . . . ? Fe1 C15 C16 C17 -60.0(3) . . . . ? C14 C15 C16 Fe1 59.7(3) . . . . ? C14 Fe1 C16 C15 -37.7(3) . . . . ? C9 Fe1 C16 C15 -161.0(4) . . . . ? C8 Fe1 C16 C15 159.4(3) . . . . ? C17 Fe1 C16 C15 -118.3(4) . . . . ? C13 Fe1 C16 C15 -81.0(3) . . . . ? C12 Fe1 C16 C15 115.6(3) . . . . ? C11 Fe1 C16 C15 73.2(3) . . . . ? C10 Fe1 C16 C15 33.6(6) . . . . ? C14 Fe1 C16 C17 80.6(3) . . . . ? C9 Fe1 C16 C17 -42.7(5) . . . . ? C15 Fe1 C16 C17 118.3(4) . . . . ? C8 Fe1 C16 C17 -82.3(3) . . . . ? C13 Fe1 C16 C17 37.3(2) . . . . ? C12 Fe1 C16 C17 -126.1(3) . . . . ? C11 Fe1 C16 C17 -168.5(2) . . . . ? C10 Fe1 C16 C17 151.9(4) . . . . ? C14 C13 C17 C16 0.0(4) . . . . ? Fe1 C13 C17 C16 59.3(3) . . . . ? C14 C13 C17 Fe1 -59.3(3) . . . . ? C15 C16 C17 C13 0.2(4) . . . . ? Fe1 C16 C17 C13 -59.7(3) . . . . ? C15 C16 C17 Fe1 59.9(3) . . . . ? C14 Fe1 C17 C13 37.3(3) . . . . ? C9 Fe1 C17 C13 -78.6(3) . . . . ? C15 Fe1 C17 C13 81.0(3) . . . . ? C16 Fe1 C17 C13 119.1(4) . . . . ? C8 Fe1 C17 C13 -122.7(3) . . . . ? C12 Fe1 C17 C13 -165.1(2) . . . . ? C11 Fe1 C17 C13 156.8(5) . . . . ? C10 Fe1 C17 C13 -41.6(5) . . . . ? C14 Fe1 C17 C16 -81.8(3) . . . . ? C9 Fe1 C17 C16 162.2(2) . . . . ? C15 Fe1 C17 C16 -38.1(3) . . . . ? C8 Fe1 C17 C16 118.1(2) . . . . ? C13 Fe1 C17 C16 -119.1(4) . . . . ? C12 Fe1 C17 C16 75.7(3) . . . . ? C11 Fe1 C17 C16 37.7(7) . . . . ? C10 Fe1 C17 C16 -160.7(3) . . . . ? C24 O2 C18 C19 178.4(4) . . . . ? C24 O2 C18 C23 -0.4(3) . . . . ? C23 C18 C19 C20 0.1(5) . . . . ? O2 C18 C19 C20 -178.6(4) . . . . ? C18 C19 C20 C21 0.1(6) . . . . ? C19 C20 C21 C22 -0.2(7) . . . . ? C20 C21 C22 C23 0.3(6) . . . . ? C19 C18 C23 C22 0.0(6) . . . . ? O2 C18 C23 C22 178.9(3) . . . . ? C19 C18 C23 N2 -178.9(3) . . . . ? O2 C18 C23 N2 0.0(4) . . . . ? C21 C22 C23 C18 -0.2(6) . . . . ? C21 C22 C23 N2 178.5(4) . . . . ? C24 N2 C23 C18 0.4(4) . . . . ? C24 N2 C23 C22 -178.4(4) . . . . ? C23 N2 C24 O2 -0.7(4) . . . . ? C23 N2 C24 C25 177.6(3) . . . . ? C18 O2 C24 N2 0.7(4) . . . . ? C18 O2 C24 C25 -177.6(3) . . . . ? N2 C24 C25 C29 0.3(5) . . . . ? O2 C24 C25 C29 178.5(3) . . . . ? N2 C24 C25 C26 -174.3(3) . . . . ? O2 C24 C25 C26 3.9(5) . . . . ? N2 C24 C25 Fe2 -86.4(4) . . . . ? O2 C24 C25 Fe2 91.8(3) . . . . ? C34 Fe2 C25 C29 -125.7(2) . . . . ? C33 Fe2 C25 C29 -83.7(2) . . . . ? C30 Fe2 C25 C29 -166.2(2) . . . . ? C32 Fe2 C25 C29 -51.5(4) . . . . ? C31 Fe2 C25 C29 166.0(5) . . . . ? C26 Fe2 C25 C29 118.7(3) . . . . ? C27 Fe2 C25 C29 81.0(2) . . . . ? C28 Fe2 C25 C29 37.5(2) . . . . ? C34 Fe2 C25 C26 115.5(2) . . . . ? C33 Fe2 C25 C26 157.6(2) . . . . ? C30 Fe2 C25 C26 75.1(3) . . . . ? C32 Fe2 C25 C26 -170.2(3) . . . . ? C31 Fe2 C25 C26 47.3(6) . . . . ? C29 Fe2 C25 C26 -118.7(3) . . . . ? C27 Fe2 C25 C26 -37.8(2) . . . . ? C28 Fe2 C25 C26 -81.2(2) . . . . ? C34 Fe2 C25 C24 -6.3(3) . . . . ? C33 Fe2 C25 C24 35.7(3) . . . . ? C30 Fe2 C25 C24 -46.7(3) . . . . ? C32 Fe2 C25 C24 67.9(4) . . . . ? C31 Fe2 C25 C24 -74.5(6) . . . . ? C29 Fe2 C25 C24 119.5(4) . . . . ? C26 Fe2 C25 C24 -121.8(4) . . . . ? C27 Fe2 C25 C24 -159.6(3) . . . . ? C28 Fe2 C25 C24 156.9(3) . . . . ? C29 C25 C26 C27 -0.4(4) . . . . ? C24 C25 C26 C27 175.0(3) . . . . ? Fe2 C25 C26 C27 59.9(2) . . . . ? C29 C25 C26 Fe2 -60.3(2) . . . . ? C24 C25 C26 Fe2 115.1(3) . . . . ? C34 Fe2 C26 C27 159.2(2) . . . . ? C25 Fe2 C26 C27 -118.5(3) . . . . ? C33 Fe2 C26 C27 -167.4(3) . . . . ? C30 Fe2 C26 C27 116.8(3) . . . . ? C32 Fe2 C26 C27 45.3(7) . . . . ? C31 Fe2 C26 C27 76.2(3) . . . . ? C29 Fe2 C26 C27 -80.5(2) . . . . ? C28 Fe2 C26 C27 -37.1(2) . . . . ? C34 Fe2 C26 C25 -82.3(2) . . . . ? C33 Fe2 C26 C25 -48.9(4) . . . . ? C30 Fe2 C26 C25 -124.7(2) . . . . ? C32 Fe2 C26 C25 163.8(5) . . . . ? C31 Fe2 C26 C25 -165.3(2) . . . . ? C29 Fe2 C26 C25 37.99(19) . . . . ? C27 Fe2 C26 C25 118.5(3) . . . . ? C28 Fe2 C26 C25 81.4(2) . . . . ? C25 C26 C27 C28 0.2(4) . . . . ? Fe2 C26 C27 C28 59.4(3) . . . . ? C25 C26 C27 Fe2 -59.1(2) . . . . ? C34 Fe2 C27 C26 -45.7(5) . . . . ? C25 Fe2 C27 C26 38.4(2) . . . . ? C33 Fe2 C27 C26 158.9(5) . . . . ? C30 Fe2 C27 C26 -81.4(3) . . . . ? C32 Fe2 C27 C26 -166.0(2) . . . . ? C31 Fe2 C27 C26 -124.7(2) . . . . ? C29 Fe2 C27 C26 82.5(2) . . . . ? C28 Fe2 C27 C26 119.8(3) . . . . ? C34 Fe2 C27 C28 -165.6(3) . . . . ? C25 Fe2 C27 C28 -81.5(2) . . . . ? C33 Fe2 C27 C28 39.1(7) . . . . ? C30 Fe2 C27 C28 158.7(2) . . . . ? C32 Fe2 C27 C28 74.2(3) . . . . ? C31 Fe2 C27 C28 115.5(2) . . . . ? C29 Fe2 C27 C28 -37.3(2) . . . . ? C26 Fe2 C27 C28 -119.8(3) . . . . ? C26 C27 C28 C29 0.0(4) . . . . ? Fe2 C27 C28 C29 59.1(3) . . . . ? C26 C27 C28 Fe2 -59.1(2) . . . . ? C34 Fe2 C28 C29 38.2(7) . . . . ? C25 Fe2 C28 C29 -38.0(2) . . . . ? C33 Fe2 C28 C29 72.7(3) . . . . ? C30 Fe2 C28 C29 -167.4(3) . . . . ? C32 Fe2 C28 C29 114.1(2) . . . . ? C31 Fe2 C28 C29 156.6(2) . . . . ? C26 Fe2 C28 C29 -82.3(2) . . . . ? C27 Fe2 C28 C29 -119.5(3) . . . . ? C34 Fe2 C28 C27 157.7(5) . . . . ? C25 Fe2 C28 C27 81.5(2) . . . . ? C33 Fe2 C28 C27 -167.8(2) . . . . ? C30 Fe2 C28 C27 -47.8(5) . . . . ? C32 Fe2 C28 C27 -126.4(2) . . . . ? C31 Fe2 C28 C27 -83.9(3) . . . . ? C29 Fe2 C28 C27 119.5(3) . . . . ? C26 Fe2 C28 C27 37.2(2) . . . . ? C27 C28 C29 C25 -0.2(4) . . . . ? Fe2 C28 C29 C25 59.1(2) . . . . ? C27 C28 C29 Fe2 -59.3(3) . . . . ? C26 C25 C29 C28 0.4(4) . . . . ? C24 C25 C29 C28 -175.1(3) . . . . ? Fe2 C25 C29 C28 -59.9(2) . . . . ? C26 C25 C29 Fe2 60.2(2) . . . . ? C24 C25 C29 Fe2 -115.2(3) . . . . ? C34 Fe2 C29 C28 -167.5(2) . . . . ? C25 Fe2 C29 C28 119.0(3) . . . . ? C33 Fe2 C29 C28 -126.8(2) . . . . ? C30 Fe2 C29 C28 161.3(5) . . . . ? C32 Fe2 C29 C28 -84.6(3) . . . . ? C31 Fe2 C29 C28 -52.1(4) . . . . ? C26 Fe2 C29 C28 80.8(2) . . . . ? C27 Fe2 C29 C28 37.3(2) . . . . ? C34 Fe2 C29 C25 73.6(3) . . . . ? C33 Fe2 C29 C25 114.2(2) . . . . ? C30 Fe2 C29 C25 42.3(6) . . . . ? C32 Fe2 C29 C25 156.5(2) . . . . ? C31 Fe2 C29 C25 -171.1(3) . . . . ? C26 Fe2 C29 C25 -38.13(19) . . . . ? C27 Fe2 C29 C25 -81.7(2) . . . . ? C28 Fe2 C29 C25 -119.0(3) . . . . ? C25 Fe2 C30 C34 73.3(3) . . . . ? C33 Fe2 C30 C34 -37.5(2) . . . . ? C32 Fe2 C30 C34 -81.1(3) . . . . ? C31 Fe2 C30 C34 -118.2(3) . . . . ? C29 Fe2 C30 C34 40.4(6) . . . . ? C26 Fe2 C30 C34 114.9(2) . . . . ? C27 Fe2 C30 C34 157.1(2) . . . . ? C28 Fe2 C30 C34 -169.1(4) . . . . ? C34 Fe2 C30 C31 118.2(3) . . . . ? C25 Fe2 C30 C31 -168.6(2) . . . . ? C33 Fe2 C30 C31 80.7(3) . . . . ? C32 Fe2 C30 C31 37.1(2) . . . . ? C29 Fe2 C30 C31 158.5(5) . . . . ? C26 Fe2 C30 C31 -126.9(2) . . . . ? C27 Fe2 C30 C31 -84.7(3) . . . . ? C28 Fe2 C30 C31 -50.9(5) . . . . ? C34 C30 C31 C32 0.6(5) . . . . ? Fe2 C30 C31 C32 -59.2(3) . . . . ? C34 C30 C31 Fe2 59.8(3) . . . . ? C34 Fe2 C31 C32 81.5(3) . . . . ? C25 Fe2 C31 C32 155.3(5) . . . . ? C33 Fe2 C31 C32 37.8(2) . . . . ? C30 Fe2 C31 C32 119.6(4) . . . . ? C29 Fe2 C31 C32 -46.3(5) . . . . ? C26 Fe2 C31 C32 -167.6(2) . . . . ? C27 Fe2 C31 C32 -125.8(2) . . . . ? C28 Fe2 C31 C32 -82.8(3) . . . . ? C34 Fe2 C31 C30 -38.1(2) . . . . ? C25 Fe2 C31 C30 35.6(6) . . . . ? C33 Fe2 C31 C30 -81.8(3) . . . . ? C32 Fe2 C31 C30 -119.6(3) . . . . ? C29 Fe2 C31 C30 -165.9(3) . . . . ? C26 Fe2 C31 C30 72.8(3) . . . . ? C27 Fe2 C31 C30 114.6(3) . . . . ? C28 Fe2 C31 C30 157.5(2) . . . . ? C30 C31 C32 C33 -0.7(5) . . . . ? Fe2 C31 C32 C33 -59.8(3) . . . . ? C30 C31 C32 Fe2 59.0(3) . . . . ? C34 Fe2 C32 C31 -81.2(3) . . . . ? C25 Fe2 C32 C31 -164.9(3) . . . . ? C33 Fe2 C32 C31 -118.8(4) . . . . ? C30 Fe2 C32 C31 -37.5(2) . . . . ? C29 Fe2 C32 C31 158.9(2) . . . . ? C26 Fe2 C32 C31 39.5(7) . . . . ? C27 Fe2 C32 C31 75.0(3) . . . . ? C28 Fe2 C32 C31 116.1(3) . . . . ? C34 Fe2 C32 C33 37.6(2) . . . . ? C25 Fe2 C32 C33 -46.1(4) . . . . ? C30 Fe2 C32 C33 81.3(3) . . . . ? C31 Fe2 C32 C33 118.8(4) . . . . ? C29 Fe2 C32 C33 -82.3(3) . . . . ? C26 Fe2 C32 C33 158.3(5) . . . . ? C27 Fe2 C32 C33 -166.2(3) . . . . ? C28 Fe2 C32 C33 -125.1(3) . . . . ? C31 C32 C33 C34 0.6(4) . . . . ? Fe2 C32 C33 C34 -59.5(3) . . . . ? C31 C32 C33 Fe2 60.1(3) . . . . ? C25 Fe2 C33 C34 -82.3(3) . . . . ? C30 Fe2 C33 C34 37.6(2) . . . . ? C32 Fe2 C33 C34 119.1(4) . . . . ? C31 Fe2 C33 C34 81.5(3) . . . . ? C29 Fe2 C33 C34 -125.3(2) . . . . ? C26 Fe2 C33 C34 -47.9(5) . . . . ? C27 Fe2 C33 C34 163.8(6) . . . . ? C28 Fe2 C33 C34 -165.6(2) . . . . ? C34 Fe2 C33 C32 -119.1(4) . . . . ? C25 Fe2 C33 C32 158.6(2) . . . . ? C30 Fe2 C33 C32 -81.5(3) . . . . ? C31 Fe2 C33 C32 -37.6(2) . . . . ? C29 Fe2 C33 C32 115.7(3) . . . . ? C26 Fe2 C33 C32 -167.0(3) . . . . ? C27 Fe2 C33 C32 44.8(7) . . . . ? C28 Fe2 C33 C32 75.4(3) . . . . ? C32 C33 C34 C30 -0.3(4) . . . . ? Fe2 C33 C34 C30 -60.1(3) . . . . ? C32 C33 C34 Fe2 59.8(3) . . . . ? C31 C30 C34 C33 -0.2(4) . . . . ? Fe2 C30 C34 C33 60.1(3) . . . . ? C31 C30 C34 Fe2 -60.2(3) . . . . ? C25 Fe2 C34 C33 115.0(2) . . . . ? C30 Fe2 C34 C33 -119.2(4) . . . . ? C32 Fe2 C34 C33 -37.6(2) . . . . ? C31 Fe2 C34 C33 -81.0(3) . . . . ? C29 Fe2 C34 C33 74.0(3) . . . . ? C26 Fe2 C34 C33 157.8(2) . . . . ? C27 Fe2 C34 C33 -170.0(3) . . . . ? C28 Fe2 C34 C33 44.5(7) . . . . ? C25 Fe2 C34 C30 -125.7(2) . . . . ? C33 Fe2 C34 C30 119.2(4) . . . . ? C32 Fe2 C34 C30 81.6(3) . . . . ? C31 Fe2 C34 C30 38.2(2) . . . . ? C29 Fe2 C34 C30 -166.7(2) . . . . ? C26 Fe2 C34 C30 -82.9(3) . . . . ? C27 Fe2 C34 C30 -50.8(5) . . . . ? C28 Fe2 C34 C30 163.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.362 _refine_diff_density_min -0.374 _refine_diff_density_rms 0.085