data_3pa _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H27 Fe N O' _chemical_formula_weight 461.37 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 10.9329(19) _cell_length_b 10.970(3) _cell_length_c 11.367(2) _cell_angle_alpha 81.48(2) _cell_angle_beta 64.516(18) _cell_angle_gamma 64.821(14) _cell_volume 1112.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 4076 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.9 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 484 _exptl_absorpt_coefficient_mu 0.700 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.8727 _exptl_absorpt_correction_T_max 0.9207 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn724 CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 14.22 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 12736 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0576 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 27.89 _reflns_number_total 5251 _reflns_number_gt 3855 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CrystalStructure 3.8' _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^)+(0.0322P)^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 5251 _refine_ls_number_parameters 290 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0388 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0777 _refine_ls_wR_factor_gt 0.0762 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _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 0.88996(2) 0.29410(2) 0.06826(2) 0.01445(8) Uani 1 1 d . . . O1 O 0.59643(12) 0.63662(11) 0.04900(10) 0.0191(3) Uani 1 1 d . . . N1 N 0.48029(13) 0.50247(12) 0.17683(12) 0.0125(3) Uani 1 1 d . . . C1 C 0.82167(19) 0.34128(19) 0.25835(15) 0.0251(4) Uani 1 1 d . . . H1 H 0.7217 0.3759 0.3209 0.030 Uiso 1 1 calc R . . C2 C 0.91839(19) 0.20390(18) 0.23058(16) 0.0229(4) Uani 1 1 d . . . H2 H 0.8950 0.1298 0.2711 0.027 Uiso 1 1 calc R . . C3 C 1.05663(18) 0.19578(18) 0.13160(15) 0.0209(4) Uani 1 1 d . . . H3 H 1.1422 0.1153 0.0942 0.025 Uiso 1 1 calc R . . C4 C 1.04471(19) 0.32823(18) 0.09852(16) 0.0212(4) Uani 1 1 d . . . H4 H 1.1210 0.3523 0.0347 0.025 Uiso 1 1 calc R . . C5 C 0.8996(2) 0.41916(18) 0.17669(16) 0.0243(4) Uani 1 1 d . . . H5 H 0.8612 0.5147 0.1749 0.029 Uiso 1 1 calc R . . C6 C 0.72418(16) 0.39966(16) 0.00761(14) 0.0129(3) Uani 1 1 d . . . C7 C 0.86552(17) 0.38157(16) -0.09618(14) 0.0153(3) Uani 1 1 d . . . H7 H 0.8963 0.4509 -0.1401 0.018 Uiso 1 1 calc R . . C8 C 0.95073(17) 0.24053(16) -0.12091(14) 0.0165(4) Uani 1 1 d . . . H8 H 1.0487 0.1992 -0.1857 0.020 Uiso 1 1 calc R . . C9 C 0.86496(16) 0.17095(16) -0.03251(14) 0.0148(3) Uani 1 1 d . . . H9 H 0.8965 0.0760 -0.0269 0.018 Uiso 1 1 calc R . . C10 C 0.72367(16) 0.26970(15) 0.04576(14) 0.0129(3) Uani 1 1 d . . . C11 C 0.59554(16) 0.25883(15) 0.15259(14) 0.0132(3) Uani 1 1 d . . . C12 C 0.47874(16) 0.37371(15) 0.21352(14) 0.0124(3) Uani 1 1 d . . . C13 C 0.60039(17) 0.52266(16) 0.07578(14) 0.0142(3) Uani 1 1 d . . . C14 C 0.35146(17) 0.62673(15) 0.24311(15) 0.0154(3) Uani 1 1 d . . . H14A H 0.2623 0.6067 0.2877 0.018 Uiso 1 1 calc R . . H14B H 0.3349 0.6941 0.1772 0.018 Uiso 1 1 calc R . . C15 C 0.37169(18) 0.68649(17) 0.34254(15) 0.0201(4) Uani 1 1 d . . . H15A H 0.4593 0.7087 0.2973 0.024 Uiso 1 1 calc R . . H15B H 0.3915 0.6179 0.4067 0.024 Uiso 1 1 calc R . . C16 C 0.2375(2) 0.81289(18) 0.41492(17) 0.0308(5) Uani 1 1 d . . . H16A H 0.1511 0.7894 0.4634 0.037 Uiso 1 1 calc R . . H16B H 0.2572 0.8442 0.4797 0.037 Uiso 1 1 calc R . . C17 C 0.1987(2) 0.9261(2) 0.32854(19) 0.0415(5) Uani 1 1 d . . . H17A H 0.2857 0.9460 0.2754 0.062 Uiso 1 1 calc R . . H17B H 0.1182 1.0064 0.3823 0.062 Uiso 1 1 calc R . . H17C H 0.1667 0.9002 0.2714 0.062 Uiso 1 1 calc R . . C18 C 0.34073(16) 0.36645(15) 0.31956(14) 0.0130(3) Uani 1 1 d . . . C23 C 0.25532(17) 0.32557(16) 0.28568(15) 0.0158(3) Uani 1 1 d . . . H23 H 0.2810 0.3101 0.1964 0.019 Uiso 1 1 calc R . . C22 C 0.13256(17) 0.30714(16) 0.38171(15) 0.0188(4) Uani 1 1 d . . . H22 H 0.0752 0.2786 0.3580 0.023 Uiso 1 1 calc R . . C21 C 0.09434(18) 0.33054(16) 0.51173(15) 0.0199(4) Uani 1 1 d . . . H21 H 0.0104 0.3184 0.5774 0.024 Uiso 1 1 calc R . . C20 C 0.17816(17) 0.37157(16) 0.54605(15) 0.0193(4) Uani 1 1 d . . . H20 H 0.1513 0.3881 0.6354 0.023 Uiso 1 1 calc R . . C19 C 0.30178(17) 0.38881(16) 0.45054(15) 0.0170(3) Uani 1 1 d . . . H19 H 0.3597 0.4159 0.4749 0.020 Uiso 1 1 calc R . . C24 C 0.60080(16) 0.12192(16) 0.19307(15) 0.0149(3) Uani 1 1 d . . . C25 C 0.61909(17) 0.07110(17) 0.30660(15) 0.0202(4) Uani 1 1 d . . . H25 H 0.6223 0.1263 0.3613 0.024 Uiso 1 1 calc R . . C26 C 0.63276(18) -0.05966(17) 0.34124(17) 0.0256(4) Uani 1 1 d . . . H26 H 0.6462 -0.0938 0.4187 0.031 Uiso 1 1 calc R . . C27 C 0.62675(18) -0.13940(17) 0.26256(18) 0.0281(4) Uani 1 1 d . . . H27 H 0.6368 -0.2290 0.2856 0.034 Uiso 1 1 calc R . . C28 C 0.60630(18) -0.09007(18) 0.15107(18) 0.0278(4) Uani 1 1 d . . . H28 H 0.6008 -0.1452 0.0981 0.033 Uiso 1 1 calc R . . C29 C 0.59353(17) 0.04095(17) 0.11507(16) 0.0212(4) Uani 1 1 d . . . H29 H 0.5799 0.0745 0.0376 0.025 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 0.01449(12) 0.01658(13) 0.01356(13) -0.00029(9) -0.00560(10) -0.00727(10) O1 0.0233(6) 0.0129(6) 0.0200(6) 0.0020(5) -0.0061(5) -0.0095(5) N1 0.0121(6) 0.0100(7) 0.0137(7) 0.0003(5) -0.0040(6) -0.0043(5) C1 0.0209(9) 0.0402(12) 0.0135(8) -0.0042(8) -0.0063(8) -0.0108(9) C2 0.0293(10) 0.0293(10) 0.0189(9) 0.0086(8) -0.0140(8) -0.0179(9) C3 0.0189(9) 0.0245(10) 0.0224(9) 0.0010(7) -0.0123(8) -0.0075(8) C4 0.0240(9) 0.0294(10) 0.0202(9) 0.0032(8) -0.0120(8) -0.0173(8) C5 0.0348(10) 0.0207(9) 0.0241(9) -0.0031(8) -0.0192(9) -0.0085(8) C6 0.0137(8) 0.0155(8) 0.0114(8) 0.0012(6) -0.0062(6) -0.0068(7) C7 0.0179(8) 0.0198(9) 0.0119(8) 0.0019(7) -0.0059(7) -0.0114(7) C8 0.0136(8) 0.0225(9) 0.0120(8) -0.0027(7) -0.0025(7) -0.0080(7) C9 0.0158(8) 0.0155(8) 0.0142(8) -0.0013(6) -0.0063(7) -0.0065(7) C10 0.0135(8) 0.0137(8) 0.0136(8) -0.0006(6) -0.0065(7) -0.0062(7) C11 0.0149(8) 0.0131(8) 0.0148(8) 0.0013(6) -0.0069(7) -0.0080(7) C12 0.0133(8) 0.0142(8) 0.0124(8) 0.0027(6) -0.0062(7) -0.0077(7) C13 0.0162(8) 0.0159(8) 0.0134(8) 0.0026(6) -0.0078(7) -0.0080(7) C14 0.0129(8) 0.0116(8) 0.0173(8) -0.0005(6) -0.0036(7) -0.0035(7) C15 0.0253(9) 0.0187(9) 0.0169(8) -0.0003(7) -0.0079(8) -0.0098(8) C16 0.0343(11) 0.0240(10) 0.0278(10) -0.0078(8) -0.0061(9) -0.0103(9) C17 0.0434(13) 0.0280(12) 0.0398(12) -0.0061(10) -0.0158(10) -0.0019(10) C18 0.0115(7) 0.0102(8) 0.0162(8) 0.0010(6) -0.0054(7) -0.0038(6) C23 0.0163(8) 0.0152(8) 0.0161(8) -0.0001(6) -0.0074(7) -0.0056(7) C22 0.0172(8) 0.0193(9) 0.0238(9) 0.0023(7) -0.0096(7) -0.0101(7) C21 0.0143(8) 0.0212(9) 0.0194(9) 0.0047(7) -0.0029(7) -0.0082(7) C20 0.0205(9) 0.0187(9) 0.0133(8) -0.0002(7) -0.0041(7) -0.0059(7) C19 0.0171(8) 0.0172(9) 0.0188(8) -0.0002(7) -0.0079(7) -0.0080(7) C24 0.0092(7) 0.0126(8) 0.0180(8) -0.0012(6) -0.0006(7) -0.0044(6) C25 0.0189(9) 0.0184(9) 0.0208(9) 0.0011(7) -0.0055(7) -0.0082(7) C26 0.0195(9) 0.0208(9) 0.0291(10) 0.0100(8) -0.0070(8) -0.0076(8) C27 0.0180(9) 0.0130(9) 0.0492(12) 0.0041(8) -0.0099(9) -0.0076(8) C28 0.0190(9) 0.0177(9) 0.0456(12) -0.0076(8) -0.0083(9) -0.0088(8) C29 0.0184(9) 0.0181(9) 0.0261(9) -0.0029(7) -0.0070(8) -0.0075(7) _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 C1 2.0269(17) . ? Fe1 C5 2.0365(17) . ? Fe1 C6 2.0381(16) . ? Fe1 C7 2.0411(16) . ? Fe1 C2 2.0423(17) . ? Fe1 C4 2.0491(16) . ? Fe1 C8 2.0551(16) . ? Fe1 C3 2.0564(17) . ? Fe1 C9 2.0625(15) . ? Fe1 C10 2.0680(15) . ? O1 C13 1.2288(18) . ? N1 C13 1.4025(18) . ? N1 C12 1.4175(19) . ? N1 C14 1.4721(18) . ? C1 C2 1.410(2) . ? C1 C5 1.421(2) . ? C1 H1 0.9500 . ? C2 C3 1.418(2) . ? C2 H2 0.9500 . ? C3 C4 1.410(2) . ? C3 H3 0.9500 . ? C4 C5 1.416(2) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C10 1.429(2) . ? C6 C7 1.435(2) . ? C6 C13 1.451(2) . ? C7 C8 1.421(2) . ? C7 H7 0.9500 . ? C8 C9 1.429(2) . ? C8 H8 0.9500 . ? C9 C10 1.425(2) . ? C9 H9 0.9500 . ? C10 C11 1.445(2) . ? C11 C12 1.352(2) . ? C11 C24 1.488(2) . ? C12 C18 1.498(2) . ? C14 C15 1.521(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.523(2) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.495(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.390(2) . ? C18 C23 1.392(2) . ? C23 C22 1.392(2) . ? C23 H23 0.9500 . ? C22 C21 1.384(2) . ? C22 H22 0.9500 . ? C21 C20 1.380(2) . ? C21 H21 0.9500 . ? C20 C19 1.391(2) . ? C20 H20 0.9500 . ? C19 H19 0.9500 . ? C24 C25 1.389(2) . ? C24 C29 1.391(2) . ? C25 C26 1.391(2) . ? C25 H25 0.9500 . ? C26 C27 1.379(2) . ? C26 H26 0.9500 . ? C27 C28 1.373(3) . ? C27 H27 0.9500 . ? C28 C29 1.399(2) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? 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 C1 Fe1 C5 40.95(7) . . ? C1 Fe1 C6 110.54(7) . . ? C5 Fe1 C6 109.39(7) . . ? C1 Fe1 C7 140.46(7) . . ? C5 Fe1 C7 112.03(7) . . ? C6 Fe1 C7 41.19(6) . . ? C1 Fe1 C2 40.53(7) . . ? C5 Fe1 C2 68.43(7) . . ? C6 Fe1 C2 139.78(7) . . ? C7 Fe1 C2 178.89(7) . . ? C1 Fe1 C4 68.29(7) . . ? C5 Fe1 C4 40.56(7) . . ? C6 Fe1 C4 137.40(7) . . ? C7 Fe1 C4 111.64(7) . . ? C2 Fe1 C4 67.99(7) . . ? C1 Fe1 C8 176.57(6) . . ? C5 Fe1 C8 142.37(7) . . ? C6 Fe1 C8 68.30(6) . . ? C7 Fe1 C8 40.58(6) . . ? C2 Fe1 C8 138.48(7) . . ? C4 Fe1 C8 114.84(7) . . ? C1 Fe1 C3 68.12(7) . . ? C5 Fe1 C3 68.09(7) . . ? C6 Fe1 C3 177.40(6) . . ? C7 Fe1 C3 138.60(6) . . ? C2 Fe1 C3 40.47(6) . . ? C4 Fe1 C3 40.18(7) . . ? C8 Fe1 C3 113.18(7) . . ? C1 Fe1 C9 136.01(7) . . ? C5 Fe1 C9 175.98(6) . . ? C6 Fe1 C9 68.46(6) . . ? C7 Fe1 C9 68.80(6) . . ? C2 Fe1 C9 110.81(7) . . ? C4 Fe1 C9 143.22(7) . . ? C8 Fe1 C9 40.62(6) . . ? C3 Fe1 C9 114.09(7) . . ? C1 Fe1 C10 108.97(7) . . ? C5 Fe1 C10 135.87(7) . . ? C6 Fe1 C10 40.73(6) . . ? C7 Fe1 C10 68.83(6) . . ? C2 Fe1 C10 111.60(7) . . ? C4 Fe1 C10 176.43(6) . . ? C8 Fe1 C10 67.96(6) . . ? C3 Fe1 C10 141.60(7) . . ? C9 Fe1 C10 40.36(6) . . ? C13 N1 C12 123.83(13) . . ? C13 N1 C14 114.91(12) . . ? C12 N1 C14 121.25(12) . . ? C2 C1 C5 108.23(15) . . ? C2 C1 Fe1 70.32(10) . . ? C5 C1 Fe1 69.89(9) . . ? C2 C1 H1 125.9 . . ? C5 C1 H1 125.9 . . ? Fe1 C1 H1 125.5 . . ? C1 C2 C3 107.97(16) . . ? C1 C2 Fe1 69.15(10) . . ? C3 C2 Fe1 70.30(10) . . ? C1 C2 H2 126.0 . . ? C3 C2 H2 126.0 . . ? Fe1 C2 H2 126.1 . . ? C4 C3 C2 107.98(16) . . ? C4 C3 Fe1 69.63(10) . . ? C2 C3 Fe1 69.23(10) . . ? C4 C3 H3 126.0 . . ? C2 C3 H3 126.0 . . ? Fe1 C3 H3 126.7 . . ? C3 C4 C5 108.34(14) . . ? C3 C4 Fe1 70.19(9) . . ? C5 C4 Fe1 69.24(9) . . ? C3 C4 H4 125.8 . . ? C5 C4 H4 125.8 . . ? Fe1 C4 H4 126.3 . . ? C4 C5 C1 107.48(16) . . ? C4 C5 Fe1 70.20(9) . . ? C1 C5 Fe1 69.16(9) . . ? C4 C5 H5 126.3 . . ? C1 C5 H5 126.3 . . ? Fe1 C5 H5 125.9 . . ? C10 C6 C7 108.38(14) . . ? C10 C6 C13 121.83(13) . . ? C7 C6 C13 129.64(14) . . ? C10 C6 Fe1 70.76(9) . . ? C7 C6 Fe1 69.52(9) . . ? C13 C6 Fe1 121.98(10) . . ? C8 C7 C6 107.16(14) . . ? C8 C7 Fe1 70.24(9) . . ? C6 C7 Fe1 69.30(9) . . ? C8 C7 H7 126.4 . . ? C6 C7 H7 126.4 . . ? Fe1 C7 H7 125.6 . . ? C7 C8 C9 108.89(14) . . ? C7 C8 Fe1 69.18(9) . . ? C9 C8 Fe1 69.97(8) . . ? C7 C8 H8 125.6 . . ? C9 C8 H8 125.6 . . ? Fe1 C8 H8 126.9 . . ? C10 C9 C8 107.69(14) . . ? C10 C9 Fe1 70.03(8) . . ? C8 C9 Fe1 69.41(8) . . ? C10 C9 H9 126.2 . . ? C8 C9 H9 126.2 . . ? Fe1 C9 H9 126.0 . . ? C9 C10 C6 107.86(13) . . ? C9 C10 C11 132.24(14) . . ? C6 C10 C11 119.80(14) . . ? C9 C10 Fe1 69.61(8) . . ? C6 C10 Fe1 68.51(8) . . ? C11 C10 Fe1 124.24(11) . . ? C12 C11 C10 118.21(14) . . ? C12 C11 C24 123.31(13) . . ? C10 C11 C24 118.44(13) . . ? C11 C12 N1 121.91(13) . . ? C11 C12 C18 119.61(13) . . ? N1 C12 C18 118.44(13) . . ? O1 C13 N1 121.12(14) . . ? O1 C13 C6 124.52(14) . . ? N1 C13 C6 114.36(13) . . ? N1 C14 C15 112.51(13) . . ? N1 C14 H14A 109.1 . . ? C15 C14 H14A 109.1 . . ? N1 C14 H14B 109.1 . . ? C15 C14 H14B 109.1 . . ? H14A C14 H14B 107.8 . . ? C14 C15 C16 113.21(14) . . ? C14 C15 H15A 108.9 . . ? C16 C15 H15A 108.9 . . ? C14 C15 H15B 108.9 . . ? C16 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? C17 C16 C15 114.13(15) . . ? C17 C16 H16A 108.7 . . ? C15 C16 H16A 108.7 . . ? C17 C16 H16B 108.7 . . ? C15 C16 H16B 108.7 . . ? H16A C16 H16B 107.6 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 119.15(14) . . ? C19 C18 C12 122.32(13) . . ? C23 C18 C12 118.34(13) . . ? C18 C23 C22 120.46(15) . . ? C18 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C21 C22 C23 119.86(15) . . ? C21 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C20 C21 C22 120.01(15) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C21 C20 C19 120.34(15) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C18 C19 C20 120.17(15) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C25 C24 C29 119.05(15) . . ? C25 C24 C11 120.43(14) . . ? C29 C24 C11 120.46(14) . . ? C24 C25 C26 120.82(16) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C27 C26 C25 119.61(17) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C28 C27 C26 120.36(16) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C27 C28 C29 120.38(17) . . ? C27 C28 H28 119.8 . . ? C29 C28 H28 119.8 . . ? C24 C29 C28 119.77(16) . . ? C24 C29 H29 120.1 . . ? C28 C29 H29 120.1 . . ? 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 Fe1 C1 C2 -118.99(15) . . . . ? C6 Fe1 C1 C2 144.74(10) . . . . ? C7 Fe1 C1 C2 -179.21(10) . . . . ? C4 Fe1 C1 C2 -81.08(11) . . . . ? C8 Fe1 C1 C2 75.1(12) . . . . ? C3 Fe1 C1 C2 -37.65(10) . . . . ? C9 Fe1 C1 C2 64.89(14) . . . . ? C10 Fe1 C1 C2 101.37(11) . . . . ? C6 Fe1 C1 C5 -96.27(11) . . . . ? C7 Fe1 C1 C5 -60.21(15) . . . . ? C2 Fe1 C1 C5 118.99(15) . . . . ? C4 Fe1 C1 C5 37.91(10) . . . . ? C8 Fe1 C1 C5 -165.9(12) . . . . ? C3 Fe1 C1 C5 81.34(11) . . . . ? C9 Fe1 C1 C5 -176.11(10) . . . . ? C10 Fe1 C1 C5 -139.64(10) . . . . ? C5 C1 C2 C3 -0.03(19) . . . . ? Fe1 C1 C2 C3 59.82(11) . . . . ? C5 C1 C2 Fe1 -59.85(11) . . . . ? C5 Fe1 C2 C1 38.05(10) . . . . ? C6 Fe1 C2 C1 -56.85(15) . . . . ? C7 Fe1 C2 C1 153(3) . . . . ? C4 Fe1 C2 C1 81.89(11) . . . . ? C8 Fe1 C2 C1 -174.99(9) . . . . ? C3 Fe1 C2 C1 119.15(15) . . . . ? C9 Fe1 C2 C1 -137.72(10) . . . . ? C10 Fe1 C2 C1 -94.29(11) . . . . ? C1 Fe1 C2 C3 -119.15(15) . . . . ? C5 Fe1 C2 C3 -81.09(11) . . . . ? C6 Fe1 C2 C3 -176.00(10) . . . . ? C7 Fe1 C2 C3 34(3) . . . . ? C4 Fe1 C2 C3 -37.26(10) . . . . ? C8 Fe1 C2 C3 65.86(14) . . . . ? C9 Fe1 C2 C3 103.14(10) . . . . ? C10 Fe1 C2 C3 146.56(10) . . . . ? C1 C2 C3 C4 -0.06(19) . . . . ? Fe1 C2 C3 C4 59.04(12) . . . . ? C1 C2 C3 Fe1 -59.10(12) . . . . ? C1 Fe1 C3 C4 -81.83(11) . . . . ? C5 Fe1 C3 C4 -37.53(10) . . . . ? C6 Fe1 C3 C4 -22.4(13) . . . . ? C7 Fe1 C3 C4 61.40(14) . . . . ? C2 Fe1 C3 C4 -119.54(15) . . . . ? C8 Fe1 C3 C4 101.61(11) . . . . ? C9 Fe1 C3 C4 146.13(10) . . . . ? C10 Fe1 C3 C4 -175.10(10) . . . . ? C1 Fe1 C3 C2 37.71(10) . . . . ? C5 Fe1 C3 C2 82.01(11) . . . . ? C6 Fe1 C3 C2 97.1(13) . . . . ? C7 Fe1 C3 C2 -179.06(10) . . . . ? C4 Fe1 C3 C2 119.54(15) . . . . ? C8 Fe1 C3 C2 -138.85(10) . . . . ? C9 Fe1 C3 C2 -94.33(11) . . . . ? C10 Fe1 C3 C2 -55.56(14) . . . . ? C2 C3 C4 C5 0.13(19) . . . . ? Fe1 C3 C4 C5 58.91(11) . . . . ? C2 C3 C4 Fe1 -58.79(12) . . . . ? C1 Fe1 C4 C3 81.35(11) . . . . ? C5 Fe1 C4 C3 119.62(14) . . . . ? C6 Fe1 C4 C3 178.53(9) . . . . ? C7 Fe1 C4 C3 -141.34(10) . . . . ? C2 Fe1 C4 C3 37.52(10) . . . . ? C8 Fe1 C4 C3 -97.12(11) . . . . ? C9 Fe1 C4 C3 -58.18(15) . . . . ? C10 Fe1 C4 C3 121.7(10) . . . . ? C1 Fe1 C4 C5 -38.27(10) . . . . ? C6 Fe1 C4 C5 58.91(13) . . . . ? C7 Fe1 C4 C5 99.04(11) . . . . ? C2 Fe1 C4 C5 -82.10(11) . . . . ? C8 Fe1 C4 C5 143.25(10) . . . . ? C3 Fe1 C4 C5 -119.62(14) . . . . ? C9 Fe1 C4 C5 -177.80(10) . . . . ? C10 Fe1 C4 C5 2.1(11) . . . . ? C3 C4 C5 C1 -0.15(18) . . . . ? Fe1 C4 C5 C1 59.35(11) . . . . ? C3 C4 C5 Fe1 -59.50(11) . . . . ? C2 C1 C5 C4 0.11(18) . . . . ? Fe1 C1 C5 C4 -60.01(11) . . . . ? C2 C1 C5 Fe1 60.12(12) . . . . ? C1 Fe1 C5 C4 118.59(15) . . . . ? C6 Fe1 C5 C4 -142.09(10) . . . . ? C7 Fe1 C5 C4 -97.99(11) . . . . ? C2 Fe1 C5 C4 80.92(11) . . . . ? C8 Fe1 C5 C4 -62.78(15) . . . . ? C3 Fe1 C5 C4 37.19(10) . . . . ? C9 Fe1 C5 C4 160.8(9) . . . . ? C10 Fe1 C5 C4 -179.81(10) . . . . ? C6 Fe1 C5 C1 99.32(11) . . . . ? C7 Fe1 C5 C1 143.41(10) . . . . ? C2 Fe1 C5 C1 -37.68(10) . . . . ? C4 Fe1 C5 C1 -118.59(15) . . . . ? C8 Fe1 C5 C1 178.63(11) . . . . ? C3 Fe1 C5 C1 -81.40(11) . . . . ? C9 Fe1 C5 C1 42.2(10) . . . . ? C10 Fe1 C5 C1 61.60(14) . . . . ? C1 Fe1 C6 C10 -95.55(10) . . . . ? C5 Fe1 C6 C10 -139.23(9) . . . . ? C7 Fe1 C6 C10 119.13(13) . . . . ? C2 Fe1 C6 C10 -60.03(13) . . . . ? C4 Fe1 C6 C10 -175.41(9) . . . . ? C8 Fe1 C6 C10 80.99(9) . . . . ? C3 Fe1 C6 C10 -154.1(13) . . . . ? C9 Fe1 C6 C10 37.14(8) . . . . ? C1 Fe1 C6 C7 145.32(10) . . . . ? C5 Fe1 C6 C7 101.63(10) . . . . ? C2 Fe1 C6 C7 -179.16(10) . . . . ? C4 Fe1 C6 C7 65.46(13) . . . . ? C8 Fe1 C6 C7 -38.14(9) . . . . ? C3 Fe1 C6 C7 86.8(13) . . . . ? C9 Fe1 C6 C7 -81.99(10) . . . . ? C10 Fe1 C6 C7 -119.13(13) . . . . ? C1 Fe1 C6 C13 20.60(14) . . . . ? C5 Fe1 C6 C13 -23.09(14) . . . . ? C7 Fe1 C6 C13 -124.72(16) . . . . ? C2 Fe1 C6 C13 56.12(17) . . . . ? C4 Fe1 C6 C13 -59.27(16) . . . . ? C8 Fe1 C6 C13 -162.87(14) . . . . ? C3 Fe1 C6 C13 -37.9(14) . . . . ? C9 Fe1 C6 C13 153.29(14) . . . . ? C10 Fe1 C6 C13 116.15(15) . . . . ? C10 C6 C7 C8 -0.01(17) . . . . ? C13 C6 C7 C8 175.46(15) . . . . ? Fe1 C6 C7 C8 60.33(11) . . . . ? C10 C6 C7 Fe1 -60.35(11) . . . . ? C13 C6 C7 Fe1 115.13(16) . . . . ? C1 Fe1 C7 C8 -174.92(10) . . . . ? C5 Fe1 C7 C8 147.23(10) . . . . ? C6 Fe1 C7 C8 -118.10(13) . . . . ? C2 Fe1 C7 C8 33(3) . . . . ? C4 Fe1 C7 C8 103.39(10) . . . . ? C3 Fe1 C7 C8 65.84(13) . . . . ? C9 Fe1 C7 C8 -36.99(9) . . . . ? C10 Fe1 C7 C8 -80.42(10) . . . . ? C1 Fe1 C7 C6 -56.82(14) . . . . ? C5 Fe1 C7 C6 -94.67(10) . . . . ? C2 Fe1 C7 C6 151(3) . . . . ? C4 Fe1 C7 C6 -138.52(9) . . . . ? C8 Fe1 C7 C6 118.10(13) . . . . ? C3 Fe1 C7 C6 -176.07(10) . . . . ? C9 Fe1 C7 C6 81.10(10) . . . . ? C10 Fe1 C7 C6 37.67(9) . . . . ? C6 C7 C8 C9 -0.89(17) . . . . ? Fe1 C7 C8 C9 58.84(11) . . . . ? C6 C7 C8 Fe1 -59.73(10) . . . . ? C1 Fe1 C8 C7 109.5(12) . . . . ? C5 Fe1 C8 C7 -55.26(15) . . . . ? C6 Fe1 C8 C7 38.70(9) . . . . ? C2 Fe1 C8 C7 -179.09(10) . . . . ? C4 Fe1 C8 C7 -94.84(10) . . . . ? C3 Fe1 C8 C7 -138.98(9) . . . . ? C9 Fe1 C8 C7 120.49(13) . . . . ? C10 Fe1 C8 C7 82.74(10) . . . . ? C1 Fe1 C8 C9 -10.9(12) . . . . ? C5 Fe1 C8 C9 -175.75(11) . . . . ? C6 Fe1 C8 C9 -81.79(10) . . . . ? C7 Fe1 C8 C9 -120.49(13) . . . . ? C2 Fe1 C8 C9 60.42(13) . . . . ? C4 Fe1 C8 C9 144.67(10) . . . . ? C3 Fe1 C8 C9 100.53(10) . . . . ? C10 Fe1 C8 C9 -37.74(9) . . . . ? C7 C8 C9 C10 1.46(17) . . . . ? Fe1 C8 C9 C10 59.81(10) . . . . ? C7 C8 C9 Fe1 -58.36(11) . . . . ? C1 Fe1 C9 C10 60.25(13) . . . . ? C5 Fe1 C9 C10 20.9(10) . . . . ? C6 Fe1 C9 C10 -37.47(9) . . . . ? C7 Fe1 C9 C10 -81.85(10) . . . . ? C2 Fe1 C9 C10 99.27(10) . . . . ? C4 Fe1 C9 C10 179.99(10) . . . . ? C8 Fe1 C9 C10 -118.81(13) . . . . ? C3 Fe1 C9 C10 143.09(9) . . . . ? C1 Fe1 C9 C8 179.06(10) . . . . ? C5 Fe1 C9 C8 139.7(9) . . . . ? C6 Fe1 C9 C8 81.34(10) . . . . ? C7 Fe1 C9 C8 36.96(9) . . . . ? C2 Fe1 C9 C8 -141.92(10) . . . . ? C4 Fe1 C9 C8 -61.20(15) . . . . ? C3 Fe1 C9 C8 -98.10(10) . . . . ? C10 Fe1 C9 C8 118.81(13) . . . . ? C8 C9 C10 C6 -1.45(16) . . . . ? Fe1 C9 C10 C6 57.98(10) . . . . ? C8 C9 C10 C11 -177.68(16) . . . . ? Fe1 C9 C10 C11 -118.25(17) . . . . ? C8 C9 C10 Fe1 -59.43(10) . . . . ? C7 C6 C10 C9 0.91(17) . . . . ? C13 C6 C10 C9 -174.99(13) . . . . ? Fe1 C6 C10 C9 -58.66(10) . . . . ? C7 C6 C10 C11 177.69(13) . . . . ? C13 C6 C10 C11 1.8(2) . . . . ? Fe1 C6 C10 C11 118.12(14) . . . . ? C7 C6 C10 Fe1 59.57(11) . . . . ? C13 C6 C10 Fe1 -116.33(14) . . . . ? C1 Fe1 C10 C9 -140.39(10) . . . . ? C5 Fe1 C10 C9 -177.95(10) . . . . ? C6 Fe1 C10 C9 119.86(12) . . . . ? C7 Fe1 C10 C9 81.77(10) . . . . ? C2 Fe1 C10 C9 -97.13(10) . . . . ? C4 Fe1 C10 C9 -180(45) . . . . ? C8 Fe1 C10 C9 37.98(9) . . . . ? C3 Fe1 C10 C9 -61.97(13) . . . . ? C1 Fe1 C10 C6 99.76(10) . . . . ? C5 Fe1 C10 C6 62.20(13) . . . . ? C7 Fe1 C10 C6 -38.09(9) . . . . ? C2 Fe1 C10 C6 143.01(9) . . . . ? C4 Fe1 C10 C6 60.2(11) . . . . ? C8 Fe1 C10 C6 -81.88(10) . . . . ? C3 Fe1 C10 C6 178.17(9) . . . . ? C9 Fe1 C10 C6 -119.86(12) . . . . ? C1 Fe1 C10 C11 -12.46(15) . . . . ? C5 Fe1 C10 C11 -50.02(17) . . . . ? C6 Fe1 C10 C11 -112.22(16) . . . . ? C7 Fe1 C10 C11 -150.31(15) . . . . ? C2 Fe1 C10 C11 30.79(15) . . . . ? C4 Fe1 C10 C11 -52.0(11) . . . . ? C8 Fe1 C10 C11 165.90(15) . . . . ? C3 Fe1 C10 C11 65.95(17) . . . . ? C9 Fe1 C10 C11 127.92(17) . . . . ? C9 C10 C11 C12 175.96(15) . . . . ? C6 C10 C11 C12 0.1(2) . . . . ? Fe1 C10 C11 C12 83.16(17) . . . . ? C9 C10 C11 C24 -1.9(3) . . . . ? C6 C10 C11 C24 -177.75(13) . . . . ? Fe1 C10 C11 C24 -94.68(16) . . . . ? C10 C11 C12 N1 -1.1(2) . . . . ? C24 C11 C12 N1 176.67(14) . . . . ? C10 C11 C12 C18 176.49(14) . . . . ? C24 C11 C12 C18 -5.8(2) . . . . ? C13 N1 C12 C11 0.1(2) . . . . ? C14 N1 C12 C11 179.24(14) . . . . ? C13 N1 C12 C18 -177.43(13) . . . . ? C14 N1 C12 C18 1.7(2) . . . . ? C12 N1 C13 O1 -179.18(14) . . . . ? C14 N1 C13 O1 1.7(2) . . . . ? C12 N1 C13 C6 1.6(2) . . . . ? C14 N1 C13 C6 -177.51(12) . . . . ? C10 C6 C13 O1 178.28(14) . . . . ? C7 C6 C13 O1 3.3(3) . . . . ? Fe1 C6 C13 O1 92.28(17) . . . . ? C10 C6 C13 N1 -2.6(2) . . . . ? C7 C6 C13 N1 -177.50(15) . . . . ? Fe1 C6 C13 N1 -88.56(15) . . . . ? C13 N1 C14 C15 -79.58(16) . . . . ? C12 N1 C14 C15 101.25(15) . . . . ? N1 C14 C15 C16 -178.31(13) . . . . ? C14 C15 C16 C17 -60.3(2) . . . . ? C11 C12 C18 C19 106.18(18) . . . . ? N1 C12 C18 C19 -76.2(2) . . . . ? C11 C12 C18 C23 -68.7(2) . . . . ? N1 C12 C18 C23 108.91(16) . . . . ? C19 C18 C23 C22 -0.1(2) . . . . ? C12 C18 C23 C22 174.99(14) . . . . ? C18 C23 C22 C21 0.5(2) . . . . ? C23 C22 C21 C20 -0.2(2) . . . . ? C22 C21 C20 C19 -0.4(2) . . . . ? C23 C18 C19 C20 -0.6(2) . . . . ? C12 C18 C19 C20 -175.43(15) . . . . ? C21 C20 C19 C18 0.8(2) . . . . ? C12 C11 C24 C25 -72.7(2) . . . . ? C10 C11 C24 C25 105.04(17) . . . . ? C12 C11 C24 C29 109.94(18) . . . . ? C10 C11 C24 C29 -72.3(2) . . . . ? C29 C24 C25 C26 1.2(2) . . . . ? C11 C24 C25 C26 -176.24(14) . . . . ? C24 C25 C26 C27 -0.6(2) . . . . ? C25 C26 C27 C28 -0.5(3) . . . . ? C26 C27 C28 C29 0.9(3) . . . . ? C25 C24 C29 C28 -0.7(2) . . . . ? C11 C24 C29 C28 176.71(14) . . . . ? C27 C28 C29 C24 -0.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.89 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.611 _refine_diff_density_min -0.503 _refine_diff_density_rms 0.058 #===END data_3ah _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H21 Fe N O' _chemical_formula_weight 419.29 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 Orthorhombic _symmetry_space_group_name_H-M Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 15.780(3) _cell_length_b 10.497(2) _cell_length_c 23.974(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3971.2(14) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9005 _cell_measurement_theta_min 1.6989 _cell_measurement_theta_max 27.8888 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.403 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1744 _exptl_absorpt_coefficient_mu 0.776 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.8602 _exptl_absorpt_correction_T_max 0.9126 _exptl_absorpt_process_details crystalclear _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 'rigaku saturn' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 35576 _diffrn_reflns_av_R_equivalents 0.0784 _diffrn_reflns_av_sigmaI/netI 0.0803 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 27.95 _reflns_number_total 9117 _reflns_number_gt 7301 _reflns_threshold_expression >2sigma(I) _computing_data_collection crystalclear _computing_cell_refinement crystalclear _computing_data_reduction crystalclear _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0709P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0022(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(2) _refine_ls_number_reflns 9117 _refine_ls_number_parameters 526 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0669 _refine_ls_wR_factor_ref 0.1615 _refine_ls_wR_factor_gt 0.1494 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _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 0.70965(4) 1.22210(6) 0.69404(3) 0.03988(18) Uani 1 1 d . . . Fe2 Fe 0.53433(4) -0.24729(6) 0.89789(3) 0.03645(17) Uani 1 1 d . . . O1 O 0.8978(2) 0.9888(3) 0.71376(16) 0.0531(10) Uani 1 1 d . . . O2 O 0.34370(19) -0.0111(3) 0.88569(15) 0.0457(8) Uani 1 1 d . . . C12 C 0.7164(3) 0.8891(4) 0.63256(19) 0.0359(10) Uani 1 1 d . . . C38 C 0.5332(2) 0.0881(4) 0.95869(18) 0.0309(9) Uani 1 1 d . . . C1 C 0.6072(3) 1.1445(5) 0.7332(2) 0.0522(14) Uani 1 1 d . . . H1 H 0.5758 1.0727 0.7208 0.063 Uiso 1 1 calc R . . C2 C 0.6788(4) 1.1424(5) 0.7685(2) 0.0513(13) Uani 1 1 d . . . H2 H 0.7041 1.0683 0.7840 0.062 Uiso 1 1 calc R . . C3 C 0.7068(3) 1.2701(5) 0.7771(3) 0.0458(14) Uani 1 1 d . . . H3 H 0.7534 1.2962 0.7993 0.055 Uiso 1 1 calc R . . C4 C 0.6523(4) 1.3507(5) 0.7464(2) 0.0557(15) Uani 1 1 d . . . H4 H 0.6563 1.4409 0.7441 0.067 Uiso 1 1 calc R . . C5 C 0.5907(4) 1.2741(5) 0.7195(3) 0.0560(15) Uani 1 1 d . . . H5 H 0.5461 1.3040 0.6964 0.067 Uiso 1 1 calc R . . C6 C 0.8033(3) 1.1140(5) 0.6587(2) 0.0418(11) Uani 1 1 d . . . C7 C 0.8321(4) 1.2435(5) 0.6678(3) 0.0453(14) Uani 1 1 d . . . H7 H 0.8786 1.2699 0.6902 0.054 Uiso 1 1 calc R . . C8 C 0.7766(3) 1.3240(5) 0.6361(2) 0.0472(12) Uani 1 1 d . . . H8 H 0.7801 1.4142 0.6338 0.057 Uiso 1 1 calc R . . C9 C 0.7151(4) 1.2465(5) 0.6089(3) 0.0440(15) Uani 1 1 d . . . H9 H 0.6707 1.2762 0.5855 0.053 Uiso 1 1 calc R . . C10 C 0.7317(3) 1.1169(4) 0.6226(2) 0.0391(10) Uani 1 1 d . . . C11 C 0.6878(3) 0.9983(4) 0.6096(2) 0.0406(11) Uani 1 1 d . . . N1 N 0.7885(2) 0.8883(3) 0.66790(15) 0.0354(9) Uani 1 1 d . . . C13 C 0.8352(3) 0.9967(4) 0.68326(19) 0.0399(10) Uani 1 1 d . . . C14 C 0.6112(3) 1.0047(5) 0.5727(2) 0.0563(14) Uani 1 1 d . . . H14A H 0.5721 1.0693 0.5870 0.084 Uiso 1 1 calc R . . H14B H 0.5830 0.9216 0.5722 0.084 Uiso 1 1 calc R . . H14C H 0.6286 1.0274 0.5347 0.084 Uiso 1 1 calc R . . C15 C 0.6732(4) 0.7629(4) 0.6244(2) 0.0387(11) Uani 1 1 d . . . C16 C 0.6918(3) 0.6893(5) 0.5783(2) 0.0427(11) Uani 1 1 d . . . H16 H 0.7338 0.7169 0.5526 0.051 Uiso 1 1 calc R . . C17 C 0.6494(3) 0.5744(5) 0.5694(2) 0.0480(12) Uani 1 1 d . . . H17 H 0.6632 0.5230 0.5380 0.058 Uiso 1 1 calc R . . C18 C 0.5881(3) 0.5362(5) 0.6058(2) 0.0514(13) Uani 1 1 d . . . H18 H 0.5583 0.4590 0.5993 0.062 Uiso 1 1 calc R . . C19 C 0.5691(3) 0.6098(5) 0.6524(3) 0.0543(14) Uani 1 1 d . . . H19 H 0.5270 0.5820 0.6780 0.065 Uiso 1 1 calc R . . C20 C 0.6116(3) 0.7241(5) 0.6618(3) 0.0489(13) Uani 1 1 d . . . H20 H 0.5985 0.7748 0.6935 0.059 Uiso 1 1 calc R . . C21 C 0.8178(3) 0.7695(4) 0.6919(2) 0.0368(10) Uani 1 1 d . . . C22 C 0.8770(3) 0.6969(5) 0.6636(2) 0.0436(11) Uani 1 1 d . . . H22 H 0.8973 0.7230 0.6281 0.052 Uiso 1 1 calc R . . C23 C 0.9063(3) 0.5838(4) 0.6883(3) 0.0510(12) Uani 1 1 d . . . H23 H 0.9481 0.5344 0.6697 0.061 Uiso 1 1 calc R . . C24 C 0.8757(3) 0.5442(5) 0.7385(2) 0.0540(14) Uani 1 1 d . . . H24 H 0.8950 0.4665 0.7543 0.065 Uiso 1 1 calc R . . C25 C 0.8161(4) 0.6182(6) 0.7666(2) 0.0577(14) Uani 1 1 d . . . H25 H 0.7945 0.5914 0.8016 0.069 Uiso 1 1 calc R . . C26 C 0.7886(3) 0.7310(5) 0.7429(3) 0.0501(15) Uani 1 1 d . . . H26 H 0.7489 0.7824 0.7623 0.060 Uiso 1 1 calc R . . C27 C 0.5612(4) -0.1686(5) 0.8218(2) 0.0541(14) Uani 1 1 d . . . H27 H 0.5362 -0.0942 0.8064 0.065 Uiso 1 1 calc R . . C28 C 0.5313(4) -0.2946(6) 0.8146(3) 0.0527(15) Uani 1 1 d . . . H28 H 0.4827 -0.3197 0.7939 0.063 Uiso 1 1 calc R . . C29 C 0.5875(4) -0.3770(5) 0.8440(3) 0.0553(14) Uani 1 1 d . . . H29 H 0.5830 -0.4671 0.8461 0.066 Uiso 1 1 calc R . . C30 C 0.6509(3) -0.3028(5) 0.8695(3) 0.0548(14) Uani 1 1 d . . . H30 H 0.6963 -0.3340 0.8917 0.066 Uiso 1 1 calc R . . C31 C 0.6348(3) -0.1721(5) 0.8561(2) 0.0516(14) Uani 1 1 d . . . H31 H 0.6673 -0.1008 0.8679 0.062 Uiso 1 1 calc R . . C32 C 0.4430(3) -0.1381(4) 0.93565(19) 0.0366(10) Uani 1 1 d . . . C33 C 0.4147(4) -0.2657(4) 0.9294(3) 0.0455(14) Uani 1 1 d . . . H33 H 0.3667 -0.2924 0.9085 0.055 Uiso 1 1 calc R . . C34 C 0.4701(3) -0.3463(5) 0.9596(2) 0.0488(13) Uani 1 1 d . . . H34 H 0.4651 -0.4360 0.9637 0.059 Uiso 1 1 calc R . . C35 C 0.5344(4) -0.2680(5) 0.9827(3) 0.0440(15) Uani 1 1 d . . . H35 H 0.5814 -0.2974 1.0039 0.053 Uiso 1 1 calc R . . C36 C 0.5176(3) -0.1389(4) 0.9691(2) 0.0392(11) Uani 1 1 d . . . C37 C 0.5627(3) -0.0235(4) 0.98056(18) 0.0356(10) Uani 1 1 d . . . N2 N 0.4587(2) 0.0891(3) 0.92455(15) 0.0318(8) Uani 1 1 d . . . C39 C 0.4100(3) -0.0194(4) 0.91294(19) 0.0357(10) Uani 1 1 d . . . C40 C 0.6425(3) -0.0271(5) 1.0152(2) 0.0542(14) Uani 1 1 d . . . H40A H 0.6663 0.0588 1.0179 0.081 Uiso 1 1 calc R . . H40B H 0.6838 -0.0840 0.9976 0.081 Uiso 1 1 calc R . . H40C H 0.6291 -0.0585 1.0527 0.081 Uiso 1 1 calc R . . C41 C 0.5751(3) 0.2144(4) 0.9670(2) 0.0323(10) Uani 1 1 d . . . C42 C 0.6357(3) 0.2558(4) 0.9298(3) 0.0468(13) Uani 1 1 d . . . H42 H 0.6472 0.2071 0.8972 0.056 Uiso 1 1 calc R . . C43 C 0.6804(3) 0.3685(5) 0.9393(2) 0.0506(13) Uani 1 1 d . . . H43 H 0.7217 0.3966 0.9132 0.061 Uiso 1 1 calc R . . C44 C 0.6643(3) 0.4393(4) 0.9869(2) 0.0504(13) Uani 1 1 d . . . H44 H 0.6950 0.5154 0.9939 0.060 Uiso 1 1 calc R . . C45 C 0.6032(3) 0.3984(5) 1.0242(2) 0.0478(12) Uani 1 1 d . . . H45 H 0.5918 0.4472 1.0568 0.057 Uiso 1 1 calc R . . C46 C 0.5579(3) 0.2860(4) 1.0145(2) 0.0397(10) Uani 1 1 d . . . H46 H 0.5158 0.2588 1.0401 0.048 Uiso 1 1 calc R . . C47 C 0.4299(3) 0.2076(4) 0.9003(2) 0.0331(9) Uani 1 1 d . . . C48 C 0.3728(3) 0.2826(4) 0.9275(2) 0.0397(11) Uani 1 1 d . . . H48 H 0.3526 0.2584 0.9633 0.048 Uiso 1 1 calc R . . C49 C 0.3438(3) 0.3949(4) 0.9029(2) 0.0468(11) Uani 1 1 d . . . H49 H 0.3038 0.4469 0.9218 0.056 Uiso 1 1 calc R . . C50 C 0.3731(3) 0.4298(5) 0.8515(2) 0.0488(13) Uani 1 1 d . . . H50 H 0.3533 0.5063 0.8349 0.059 Uiso 1 1 calc R . . C51 C 0.4312(3) 0.3548(5) 0.8236(2) 0.0502(13) Uani 1 1 d . . . H51 H 0.4516 0.3801 0.7880 0.060 Uiso 1 1 calc R . . C52 C 0.4595(3) 0.2427(4) 0.8476(3) 0.0449(14) Uani 1 1 d . . . H52 H 0.4988 0.1900 0.8284 0.054 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 0.0439(4) 0.0358(3) 0.0400(4) 0.0023(3) 0.0082(4) 0.0030(3) Fe2 0.0412(4) 0.0322(3) 0.0359(4) -0.0008(3) 0.0049(3) 0.0035(3) O1 0.0431(19) 0.053(2) 0.064(3) -0.0210(18) -0.0156(18) 0.0117(16) O2 0.0323(16) 0.0461(18) 0.059(2) -0.0126(16) -0.0118(16) 0.0065(13) C12 0.043(2) 0.039(2) 0.026(2) 0.0001(18) 0.0003(19) 0.0038(19) C38 0.030(2) 0.032(2) 0.031(2) -0.0018(17) -0.0020(17) -0.0004(16) C1 0.055(3) 0.054(3) 0.048(3) 0.000(2) 0.021(3) -0.010(2) C2 0.062(3) 0.045(3) 0.047(3) 0.008(2) 0.013(3) 0.011(3) C3 0.050(3) 0.056(3) 0.031(3) -0.003(2) 0.008(2) 0.007(2) C4 0.073(4) 0.042(3) 0.053(4) -0.001(2) 0.028(3) 0.012(3) C5 0.048(3) 0.069(4) 0.051(4) 0.017(3) 0.010(3) 0.013(3) C6 0.044(3) 0.043(3) 0.039(3) -0.004(2) 0.013(2) 0.000(2) C7 0.036(3) 0.045(3) 0.055(4) -0.003(2) 0.006(3) -0.002(2) C8 0.060(3) 0.040(3) 0.041(3) 0.004(2) 0.012(2) -0.007(2) C9 0.052(4) 0.045(3) 0.035(4) 0.005(2) 0.008(2) 0.007(2) C10 0.046(3) 0.037(2) 0.034(3) 0.0030(19) 0.004(2) 0.0010(19) C11 0.048(3) 0.036(2) 0.038(3) -0.0022(19) -0.009(2) 0.003(2) N1 0.042(2) 0.0324(19) 0.032(2) -0.0024(15) -0.0030(16) 0.0019(15) C13 0.041(2) 0.042(2) 0.037(3) -0.0093(19) 0.005(2) 0.0063(19) C14 0.072(4) 0.044(3) 0.054(3) 0.005(2) -0.023(3) 0.005(3) C15 0.047(3) 0.039(2) 0.030(3) -0.0003(18) -0.009(2) 0.006(2) C16 0.052(3) 0.041(3) 0.035(3) -0.001(2) -0.005(2) -0.002(2) C17 0.057(3) 0.040(3) 0.046(3) 0.000(2) -0.009(2) 0.002(2) C18 0.053(3) 0.038(3) 0.063(4) 0.012(2) -0.009(3) -0.002(2) C19 0.042(3) 0.052(3) 0.069(4) 0.019(3) 0.009(3) 0.001(2) C20 0.047(3) 0.049(3) 0.051(4) 0.005(2) 0.006(3) 0.001(2) C21 0.036(2) 0.039(2) 0.036(3) 0.003(2) -0.004(2) 0.0039(18) C22 0.043(3) 0.041(3) 0.047(3) -0.004(2) 0.004(2) 0.009(2) C23 0.046(3) 0.040(2) 0.066(4) -0.004(3) -0.002(3) 0.011(2) C24 0.059(3) 0.042(3) 0.061(4) 0.012(2) -0.021(3) 0.002(2) C25 0.071(4) 0.066(3) 0.037(3) 0.014(2) 0.000(3) 0.005(3) C26 0.056(4) 0.061(3) 0.033(3) 0.004(2) 0.003(2) 0.018(3) C27 0.069(4) 0.052(3) 0.042(3) 0.009(2) 0.017(3) 0.017(3) C28 0.056(4) 0.059(4) 0.042(3) -0.014(3) -0.001(3) 0.000(3) C29 0.059(3) 0.042(3) 0.064(4) -0.008(3) 0.015(3) 0.011(2) C30 0.047(3) 0.052(3) 0.065(4) 0.003(3) 0.014(3) 0.015(3) C31 0.057(3) 0.045(3) 0.054(4) -0.002(2) 0.014(3) -0.006(2) C32 0.034(2) 0.040(2) 0.036(3) -0.0044(19) 0.0056(19) 0.0007(18) C33 0.043(3) 0.031(2) 0.062(4) -0.010(2) 0.010(3) -0.006(2) C34 0.062(3) 0.033(2) 0.052(3) 0.006(2) 0.012(3) -0.009(2) C35 0.058(4) 0.041(3) 0.032(3) 0.005(2) -0.001(2) 0.006(2) C36 0.055(3) 0.028(2) 0.035(3) -0.0024(18) 0.004(2) 0.0033(19) C37 0.046(3) 0.034(2) 0.027(2) 0.0010(17) -0.0002(19) 0.0053(18) N2 0.0353(18) 0.0304(17) 0.0297(19) -0.0032(14) -0.0053(15) 0.0058(15) C39 0.042(2) 0.029(2) 0.036(2) -0.0094(16) 0.008(2) 0.0012(17) C40 0.060(3) 0.043(3) 0.060(4) 0.002(2) -0.020(3) 0.001(2) C41 0.026(2) 0.036(2) 0.035(3) 0.0009(18) -0.0012(19) -0.0004(17) C42 0.048(3) 0.045(3) 0.047(4) 0.002(2) 0.005(3) 0.004(2) C43 0.041(3) 0.043(3) 0.067(4) 0.012(2) 0.009(2) -0.005(2) C44 0.044(3) 0.027(2) 0.080(4) -0.002(2) -0.009(3) -0.004(2) C45 0.056(3) 0.038(3) 0.049(3) -0.005(2) -0.009(2) 0.006(2) C46 0.045(2) 0.031(2) 0.043(3) 0.0016(19) -0.004(2) -0.0021(19) C47 0.034(2) 0.035(2) 0.031(2) 0.000(2) -0.008(2) -0.0028(16) C48 0.041(3) 0.041(2) 0.037(3) -0.003(2) 0.000(2) 0.0020(19) C49 0.044(2) 0.038(2) 0.058(3) -0.008(2) -0.005(3) 0.0066(19) C50 0.053(3) 0.034(2) 0.059(3) 0.010(2) -0.026(3) -0.004(2) C51 0.064(3) 0.044(3) 0.043(3) 0.013(2) -0.006(3) 0.000(2) C52 0.049(3) 0.041(3) 0.044(4) -0.005(2) 0.007(2) 0.006(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 C2 2.031(5) . ? Fe1 C1 2.039(5) . ? Fe1 C7 2.045(6) . ? Fe1 C8 2.046(5) . ? Fe1 C6 2.046(5) . ? Fe1 C5 2.048(6) . ? Fe1 C4 2.053(5) . ? Fe1 C3 2.054(6) . ? Fe1 C9 2.060(7) . ? Fe1 C10 2.066(5) . ? Fe2 C31 2.035(5) . ? Fe2 C33 2.043(6) . ? Fe2 C35 2.044(6) . ? Fe2 C27 2.046(5) . ? Fe2 C30 2.046(5) . ? Fe2 C32 2.052(4) . ? Fe2 C29 2.056(5) . ? Fe2 C28 2.059(6) . ? Fe2 C36 2.069(5) . ? Fe2 C34 2.073(5) . ? O1 C13 1.232(5) . ? O2 C39 1.236(5) . ? C12 C11 1.349(6) . ? C12 N1 1.418(5) . ? C12 C15 1.503(6) . ? C38 C37 1.366(6) . ? C38 N2 1.432(5) . ? C38 C41 1.495(6) . ? C1 C2 1.413(8) . ? C1 C5 1.422(7) . ? C1 H1 0.9500 . ? C2 C3 1.426(7) . ? C2 H2 0.9500 . ? C3 C4 1.414(8) . ? C3 H3 0.9500 . ? C4 C5 1.416(8) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C10 1.423(7) . ? C6 C7 1.450(7) . ? C6 C13 1.455(6) . ? C7 C8 1.434(8) . ? C7 H7 0.9500 . ? C8 C9 1.424(8) . ? C8 H8 0.9500 . ? C9 C10 1.425(7) . ? C9 H9 0.9500 . ? C10 C11 1.458(6) . ? C11 C14 1.499(7) . ? N1 C13 1.404(6) . ? N1 C21 1.449(5) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.381(7) . ? C15 C20 1.383(8) . ? C16 C17 1.396(7) . ? C16 H16 0.9500 . ? C17 C18 1.363(7) . ? C17 H17 0.9500 . ? C18 C19 1.392(8) . ? C18 H18 0.9500 . ? C19 C20 1.393(7) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.366(8) . ? C21 C22 1.384(7) . ? C22 C23 1.404(7) . ? C22 H22 0.9500 . ? C23 C24 1.363(8) . ? C23 H23 0.9500 . ? C24 C25 1.393(8) . ? C24 H24 0.9500 . ? C25 C26 1.383(7) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.414(8) . ? C27 C31 1.423(8) . ? C27 H27 0.9500 . ? C28 C29 1.426(8) . ? C28 H28 0.9500 . ? C29 C30 1.407(8) . ? C29 H29 0.9500 . ? C30 C31 1.433(7) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.420(6) . ? C32 C36 1.425(7) . ? C32 C39 1.456(6) . ? C33 C34 1.417(8) . ? C33 H33 0.9500 . ? C34 C35 1.418(7) . ? C34 H34 0.9500 . ? C35 C36 1.418(6) . ? C35 H35 0.9500 . ? C36 C37 1.432(6) . ? C37 C40 1.509(7) . ? N2 C39 1.402(5) . ? N2 C47 1.445(5) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.378(7) . ? C41 C46 1.390(7) . ? C42 C43 1.397(7) . ? C42 H42 0.9500 . ? C43 C44 1.386(7) . ? C43 H43 0.9500 . ? C44 C45 1.383(7) . ? C44 H44 0.9500 . ? C45 C46 1.399(6) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.363(6) . ? C47 C52 1.397(8) . ? C48 C49 1.395(6) . ? C48 H48 0.9500 . ? C49 C50 1.365(7) . ? C49 H49 0.9500 . ? C50 C51 1.381(7) . ? C50 H50 0.9500 . ? C51 C52 1.385(7) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? 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 C1 40.6(2) . . ? C2 Fe1 C7 122.9(3) . . ? C1 Fe1 C7 159.2(2) . . ? C2 Fe1 C8 159.3(2) . . ? C1 Fe1 C8 158.5(2) . . ? C7 Fe1 C8 41.0(2) . . ? C2 Fe1 C6 108.0(2) . . ? C1 Fe1 C6 122.8(2) . . ? C7 Fe1 C6 41.52(19) . . ? C8 Fe1 C6 68.7(2) . . ? C2 Fe1 C5 68.1(2) . . ? C1 Fe1 C5 40.7(2) . . ? C7 Fe1 C5 158.2(2) . . ? C8 Fe1 C5 122.4(2) . . ? C6 Fe1 C5 158.9(2) . . ? C2 Fe1 C4 68.2(2) . . ? C1 Fe1 C4 68.4(2) . . ? C7 Fe1 C4 122.2(2) . . ? C8 Fe1 C4 107.4(2) . . ? C6 Fe1 C4 159.4(2) . . ? C5 Fe1 C4 40.4(2) . . ? C2 Fe1 C3 40.9(2) . . ? C1 Fe1 C3 68.5(2) . . ? C7 Fe1 C3 107.0(2) . . ? C8 Fe1 C3 122.7(2) . . ? C6 Fe1 C3 123.6(2) . . ? C5 Fe1 C3 68.0(2) . . ? C4 Fe1 C3 40.3(2) . . ? C2 Fe1 C9 158.9(2) . . ? C1 Fe1 C9 122.6(2) . . ? C7 Fe1 C9 69.0(3) . . ? C8 Fe1 C9 40.6(2) . . ? C6 Fe1 C9 68.2(2) . . ? C5 Fe1 C9 107.5(2) . . ? C4 Fe1 C9 122.8(2) . . ? C3 Fe1 C9 158.6(2) . . ? C2 Fe1 C10 123.2(2) . . ? C1 Fe1 C10 107.5(2) . . ? C7 Fe1 C10 69.2(2) . . ? C8 Fe1 C10 68.3(2) . . ? C6 Fe1 C10 40.49(19) . . ? C5 Fe1 C10 122.9(2) . . ? C4 Fe1 C10 158.7(2) . . ? C3 Fe1 C10 159.6(2) . . ? C9 Fe1 C10 40.39(19) . . ? C31 Fe2 C33 159.9(2) . . ? C31 Fe2 C35 122.1(2) . . ? C33 Fe2 C35 67.9(3) . . ? C31 Fe2 C27 40.8(2) . . ? C33 Fe2 C27 124.0(3) . . ? C35 Fe2 C27 158.3(2) . . ? C31 Fe2 C30 41.1(2) . . ? C33 Fe2 C30 158.0(2) . . ? C35 Fe2 C30 107.5(3) . . ? C27 Fe2 C30 68.4(2) . . ? C31 Fe2 C32 123.2(2) . . ? C33 Fe2 C32 40.57(17) . . ? C35 Fe2 C32 67.7(2) . . ? C27 Fe2 C32 108.2(2) . . ? C30 Fe2 C32 159.6(2) . . ? C31 Fe2 C29 68.2(2) . . ? C33 Fe2 C29 123.2(2) . . ? C35 Fe2 C29 123.6(2) . . ? C27 Fe2 C29 67.8(2) . . ? C30 Fe2 C29 40.1(2) . . ? C32 Fe2 C29 159.0(2) . . ? C31 Fe2 C28 68.5(2) . . ? C33 Fe2 C28 108.3(2) . . ? C35 Fe2 C28 159.9(2) . . ? C27 Fe2 C28 40.3(2) . . ? C30 Fe2 C28 68.3(3) . . ? C32 Fe2 C28 123.1(2) . . ? C29 Fe2 C28 40.6(2) . . ? C31 Fe2 C36 107.0(2) . . ? C33 Fe2 C36 68.2(2) . . ? C35 Fe2 C36 40.33(18) . . ? C27 Fe2 C36 122.7(2) . . ? C30 Fe2 C36 123.1(2) . . ? C32 Fe2 C36 40.46(19) . . ? C29 Fe2 C36 159.2(2) . . ? C28 Fe2 C36 158.5(2) . . ? C31 Fe2 C34 158.0(2) . . ? C33 Fe2 C34 40.3(2) . . ? C35 Fe2 C34 40.3(2) . . ? C27 Fe2 C34 160.0(2) . . ? C30 Fe2 C34 122.3(2) . . ? C32 Fe2 C34 67.8(2) . . ? C29 Fe2 C34 108.4(2) . . ? C28 Fe2 C34 124.1(2) . . ? C36 Fe2 C34 67.9(2) . . ? C11 C12 N1 121.2(4) . . ? C11 C12 C15 122.9(4) . . ? N1 C12 C15 115.9(4) . . ? C37 C38 N2 120.4(4) . . ? C37 C38 C41 123.9(4) . . ? N2 C38 C41 115.7(4) . . ? C2 C1 C5 107.4(5) . . ? C2 C1 Fe1 69.4(3) . . ? C5 C1 Fe1 70.0(3) . . ? C2 C1 H1 126.3 . . ? C5 C1 H1 126.3 . . ? Fe1 C1 H1 125.9 . . ? C1 C2 C3 108.6(5) . . ? C1 C2 Fe1 70.0(3) . . ? C3 C2 Fe1 70.4(3) . . ? C1 C2 H2 125.7 . . ? C3 C2 H2 125.7 . . ? Fe1 C2 H2 125.4 . . ? C4 C3 C2 107.4(5) . . ? C4 C3 Fe1 69.8(3) . . ? C2 C3 Fe1 68.7(3) . . ? C4 C3 H3 126.3 . . ? C2 C3 H3 126.3 . . ? Fe1 C3 H3 126.7 . . ? C3 C4 C5 108.3(5) . . ? C3 C4 Fe1 69.9(3) . . ? C5 C4 Fe1 69.6(3) . . ? C3 C4 H4 125.9 . . ? C5 C4 H4 125.9 . . ? Fe1 C4 H4 126.2 . . ? C4 C5 C1 108.3(5) . . ? C4 C5 Fe1 70.0(3) . . ? C1 C5 Fe1 69.3(3) . . ? C4 C5 H5 125.9 . . ? C1 C5 H5 125.9 . . ? Fe1 C5 H5 126.4 . . ? C10 C6 C7 108.7(5) . . ? C10 C6 C13 122.6(4) . . ? C7 C6 C13 128.7(5) . . ? C10 C6 Fe1 70.5(3) . . ? C7 C6 Fe1 69.2(3) . . ? C13 C6 Fe1 123.5(3) . . ? C8 C7 C6 106.3(5) . . ? C8 C7 Fe1 69.5(3) . . ? C6 C7 Fe1 69.3(3) . . ? C8 C7 H7 126.8 . . ? C6 C7 H7 126.8 . . ? Fe1 C7 H7 125.9 . . ? C9 C8 C7 108.8(5) . . ? C9 C8 Fe1 70.2(3) . . ? C7 C8 Fe1 69.5(3) . . ? C9 C8 H8 125.6 . . ? C7 C8 H8 125.6 . . ? Fe1 C8 H8 126.3 . . ? C8 C9 C10 108.3(5) . . ? C8 C9 Fe1 69.2(3) . . ? C10 C9 Fe1 70.0(3) . . ? C8 C9 H9 125.8 . . ? C10 C9 H9 125.8 . . ? Fe1 C9 H9 126.5 . . ? C6 C10 C9 107.9(5) . . ? C6 C10 C11 119.3(4) . . ? C9 C10 C11 132.7(5) . . ? C6 C10 Fe1 69.0(3) . . ? C9 C10 Fe1 69.6(3) . . ? C11 C10 Fe1 123.7(3) . . ? C12 C11 C10 118.6(4) . . ? C12 C11 C14 123.3(5) . . ? C10 C11 C14 118.1(4) . . ? C13 N1 C12 124.9(4) . . ? C13 N1 C21 115.2(4) . . ? C12 N1 C21 119.9(4) . . ? O1 C13 N1 121.4(4) . . ? O1 C13 C6 125.1(4) . . ? N1 C13 C6 113.5(4) . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 120.2(5) . . ? C16 C15 C12 120.0(5) . . ? C20 C15 C12 119.7(5) . . ? C15 C16 C17 120.3(5) . . ? C15 C16 H16 119.9 . . ? C17 C16 H16 119.9 . . ? C18 C17 C16 119.7(5) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C17 C18 C19 120.3(5) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C18 C19 C20 120.3(5) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C15 C20 C19 119.2(6) . . ? C15 C20 H20 120.4 . . ? C19 C20 H20 120.4 . . ? C26 C21 C22 120.2(4) . . ? C26 C21 N1 120.2(4) . . ? C22 C21 N1 119.6(5) . . ? C21 C22 C23 118.8(5) . . ? C21 C22 H22 120.6 . . ? C23 C22 H22 120.6 . . ? C24 C23 C22 120.9(5) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C24 C25 119.7(5) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? C26 C25 C24 119.4(5) . . ? C26 C25 H25 120.3 . . ? C24 C25 H25 120.3 . . ? C21 C26 C25 121.0(5) . . ? C21 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C28 C27 C31 108.6(5) . . ? C28 C27 Fe2 70.3(3) . . ? C31 C27 Fe2 69.2(3) . . ? C28 C27 H27 125.7 . . ? C31 C27 H27 125.7 . . ? Fe2 C27 H27 126.4 . . ? C27 C28 C29 107.4(5) . . ? C27 C28 Fe2 69.4(3) . . ? C29 C28 Fe2 69.6(3) . . ? C27 C28 H28 126.3 . . ? C29 C28 H28 126.3 . . ? Fe2 C28 H28 126.3 . . ? C30 C29 C28 108.8(5) . . ? C30 C29 Fe2 69.6(3) . . ? C28 C29 Fe2 69.8(3) . . ? C30 C29 H29 125.6 . . ? C28 C29 H29 125.6 . . ? Fe2 C29 H29 126.6 . . ? C29 C30 C31 107.9(5) . . ? C29 C30 Fe2 70.3(3) . . ? C31 C30 Fe2 69.0(3) . . ? C29 C30 H30 126.1 . . ? C31 C30 H30 126.1 . . ? Fe2 C30 H30 126.1 . . ? C27 C31 C30 107.4(5) . . ? C27 C31 Fe2 70.0(3) . . ? C30 C31 Fe2 69.9(3) . . ? C27 C31 H31 126.3 . . ? C30 C31 H31 126.3 . . ? Fe2 C31 H31 125.4 . . ? C33 C32 C36 108.3(4) . . ? C33 C32 C39 130.9(5) . . ? C36 C32 C39 120.7(4) . . ? C33 C32 Fe2 69.4(3) . . ? C36 C32 Fe2 70.4(3) . . ? C39 C32 Fe2 124.3(3) . . ? C34 C33 C32 108.3(5) . . ? C34 C33 Fe2 71.0(3) . . ? C32 C33 Fe2 70.1(3) . . ? C34 C33 H33 125.8 . . ? C32 C33 H33 125.8 . . ? Fe2 C33 H33 124.7 . . ? C33 C34 C35 107.2(4) . . ? C33 C34 Fe2 68.7(3) . . ? C35 C34 Fe2 68.8(3) . . ? C33 C34 H34 126.4 . . ? C35 C34 H34 126.4 . . ? Fe2 C34 H34 127.6 . . ? C34 C35 C36 109.3(5) . . ? C34 C35 Fe2 70.9(3) . . ? C36 C35 Fe2 70.8(3) . . ? C34 C35 H35 125.3 . . ? C36 C35 H35 125.3 . . ? Fe2 C35 H35 124.5 . . ? C35 C36 C32 106.8(4) . . ? C35 C36 C37 132.2(5) . . ? C32 C36 C37 120.9(4) . . ? C35 C36 Fe2 68.9(3) . . ? C32 C36 Fe2 69.1(3) . . ? C37 C36 Fe2 124.0(3) . . ? C38 C37 C36 118.8(4) . . ? C38 C37 C40 121.2(4) . . ? C36 C37 C40 119.9(4) . . ? C39 N2 C38 123.8(4) . . ? C39 N2 C47 116.6(3) . . ? C38 N2 C47 119.6(3) . . ? O2 C39 N2 120.8(4) . . ? O2 C39 C32 124.1(4) . . ? N2 C39 C32 115.2(4) . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C46 119.7(4) . . ? C42 C41 C38 120.0(4) . . ? C46 C41 C38 120.2(4) . . ? C41 C42 C43 120.7(5) . . ? C41 C42 H42 119.6 . . ? C43 C42 H42 119.6 . . ? C44 C43 C42 119.8(5) . . ? C44 C43 H43 120.1 . . ? C42 C43 H43 120.1 . . ? C45 C44 C43 119.6(4) . . ? C45 C44 H44 120.2 . . ? C43 C44 H44 120.2 . . ? C44 C45 C46 120.6(5) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C41 C46 C45 119.6(5) . . ? C41 C46 H46 120.2 . . ? C45 C46 H46 120.2 . . ? C48 C47 C52 120.1(4) . . ? C48 C47 N2 120.9(4) . . ? C52 C47 N2 119.0(4) . . ? C47 C48 C49 120.2(5) . . ? C47 C48 H48 119.9 . . ? C49 C48 H48 119.9 . . ? C50 C49 C48 119.9(5) . . ? C50 C49 H49 120.1 . . ? C48 C49 H49 120.1 . . ? C49 C50 C51 120.6(4) . . ? C49 C50 H50 119.7 . . ? C51 C50 H50 119.7 . . ? C50 C51 C52 119.9(5) . . ? C50 C51 H51 120.1 . . ? C52 C51 H51 120.1 . . ? C51 C52 C47 119.4(5) . . ? C51 C52 H52 120.3 . . ? C47 C52 H52 120.3 . . ? 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 Fe1 C1 C2 43.6(8) . . . . ? C8 Fe1 C1 C2 -163.8(5) . . . . ? C6 Fe1 C1 C2 79.2(4) . . . . ? C5 Fe1 C1 C2 -118.6(5) . . . . ? C4 Fe1 C1 C2 -81.2(3) . . . . ? C3 Fe1 C1 C2 -37.8(3) . . . . ? C9 Fe1 C1 C2 162.7(3) . . . . ? C10 Fe1 C1 C2 121.0(3) . . . . ? C2 Fe1 C1 C5 118.6(5) . . . . ? C7 Fe1 C1 C5 162.1(6) . . . . ? C8 Fe1 C1 C5 -45.2(7) . . . . ? C6 Fe1 C1 C5 -162.3(4) . . . . ? C4 Fe1 C1 C5 37.3(4) . . . . ? C3 Fe1 C1 C5 80.7(4) . . . . ? C9 Fe1 C1 C5 -78.7(4) . . . . ? C10 Fe1 C1 C5 -120.5(4) . . . . ? C5 C1 C2 C3 0.2(6) . . . . ? Fe1 C1 C2 C3 60.1(4) . . . . ? C5 C1 C2 Fe1 -59.9(4) . . . . ? C7 Fe1 C2 C1 -163.1(3) . . . . ? C8 Fe1 C2 C1 163.1(5) . . . . ? C6 Fe1 C2 C1 -119.8(3) . . . . ? C5 Fe1 C2 C1 38.1(3) . . . . ? C4 Fe1 C2 C1 81.8(3) . . . . ? C3 Fe1 C2 C1 119.3(5) . . . . ? C9 Fe1 C2 C1 -43.9(7) . . . . ? C10 Fe1 C2 C1 -77.8(4) . . . . ? C1 Fe1 C2 C3 -119.3(5) . . . . ? C7 Fe1 C2 C3 77.6(4) . . . . ? C8 Fe1 C2 C3 43.8(7) . . . . ? C6 Fe1 C2 C3 120.9(3) . . . . ? C5 Fe1 C2 C3 -81.2(4) . . . . ? C4 Fe1 C2 C3 -37.5(3) . . . . ? C9 Fe1 C2 C3 -163.2(5) . . . . ? C10 Fe1 C2 C3 162.9(3) . . . . ? C1 C2 C3 C4 -0.5(6) . . . . ? Fe1 C2 C3 C4 59.3(4) . . . . ? C1 C2 C3 Fe1 -59.8(4) . . . . ? C2 Fe1 C3 C4 -119.1(5) . . . . ? C1 Fe1 C3 C4 -81.5(3) . . . . ? C7 Fe1 C3 C4 120.0(3) . . . . ? C8 Fe1 C3 C4 77.9(4) . . . . ? C6 Fe1 C3 C4 162.6(3) . . . . ? C5 Fe1 C3 C4 -37.5(3) . . . . ? C9 Fe1 C3 C4 44.4(7) . . . . ? C10 Fe1 C3 C4 -164.1(5) . . . . ? C1 Fe1 C3 C2 37.6(3) . . . . ? C7 Fe1 C3 C2 -120.9(3) . . . . ? C8 Fe1 C3 C2 -163.1(3) . . . . ? C6 Fe1 C3 C2 -78.4(4) . . . . ? C5 Fe1 C3 C2 81.6(3) . . . . ? C4 Fe1 C3 C2 119.1(5) . . . . ? C9 Fe1 C3 C2 163.4(6) . . . . ? C10 Fe1 C3 C2 -45.0(7) . . . . ? C2 C3 C4 C5 0.6(6) . . . . ? Fe1 C3 C4 C5 59.2(4) . . . . ? C2 C3 C4 Fe1 -58.6(4) . . . . ? C2 Fe1 C4 C3 38.0(3) . . . . ? C1 Fe1 C4 C3 81.9(3) . . . . ? C7 Fe1 C4 C3 -78.0(4) . . . . ? C8 Fe1 C4 C3 -120.5(3) . . . . ? C6 Fe1 C4 C3 -45.0(7) . . . . ? C5 Fe1 C4 C3 119.5(4) . . . . ? C9 Fe1 C4 C3 -162.3(3) . . . . ? C10 Fe1 C4 C3 164.8(5) . . . . ? C2 Fe1 C4 C5 -81.5(3) . . . . ? C1 Fe1 C4 C5 -37.6(3) . . . . ? C7 Fe1 C4 C5 162.5(3) . . . . ? C8 Fe1 C4 C5 120.0(3) . . . . ? C6 Fe1 C4 C5 -164.5(5) . . . . ? C3 Fe1 C4 C5 -119.5(4) . . . . ? C9 Fe1 C4 C5 78.2(4) . . . . ? C10 Fe1 C4 C5 45.3(7) . . . . ? C3 C4 C5 C1 -0.5(6) . . . . ? Fe1 C4 C5 C1 58.9(4) . . . . ? C3 C4 C5 Fe1 -59.4(4) . . . . ? C2 C1 C5 C4 0.1(6) . . . . ? Fe1 C1 C5 C4 -59.4(4) . . . . ? C2 C1 C5 Fe1 59.5(4) . . . . ? C2 Fe1 C5 C4 81.6(4) . . . . ? C1 Fe1 C5 C4 119.6(5) . . . . ? C7 Fe1 C5 C4 -43.3(8) . . . . ? C8 Fe1 C5 C4 -78.4(4) . . . . ? C6 Fe1 C5 C4 164.9(6) . . . . ? C3 Fe1 C5 C4 37.3(3) . . . . ? C9 Fe1 C5 C4 -120.4(3) . . . . ? C10 Fe1 C5 C4 -162.1(3) . . . . ? C2 Fe1 C5 C1 -38.0(3) . . . . ? C7 Fe1 C5 C1 -162.9(6) . . . . ? C8 Fe1 C5 C1 162.0(3) . . . . ? C6 Fe1 C5 C1 45.3(8) . . . . ? C4 Fe1 C5 C1 -119.6(5) . . . . ? C3 Fe1 C5 C1 -82.2(4) . . . . ? C9 Fe1 C5 C1 120.0(4) . . . . ? C10 Fe1 C5 C1 78.3(4) . . . . ? C2 Fe1 C6 C10 120.5(3) . . . . ? C1 Fe1 C6 C10 78.3(4) . . . . ? C7 Fe1 C6 C10 -119.8(5) . . . . ? C8 Fe1 C6 C10 -81.2(3) . . . . ? C5 Fe1 C6 C10 44.8(7) . . . . ? C4 Fe1 C6 C10 -163.8(5) . . . . ? C3 Fe1 C6 C10 162.9(3) . . . . ? C9 Fe1 C6 C10 -37.4(3) . . . . ? C2 Fe1 C6 C7 -119.6(4) . . . . ? C1 Fe1 C6 C7 -161.9(4) . . . . ? C8 Fe1 C6 C7 38.7(3) . . . . ? C5 Fe1 C6 C7 164.7(6) . . . . ? C4 Fe1 C6 C7 -44.0(7) . . . . ? C3 Fe1 C6 C7 -77.3(4) . . . . ? C9 Fe1 C6 C7 82.5(4) . . . . ? C10 Fe1 C6 C7 119.8(5) . . . . ? C2 Fe1 C6 C13 3.8(5) . . . . ? C1 Fe1 C6 C13 -38.5(5) . . . . ? C7 Fe1 C6 C13 123.4(6) . . . . ? C8 Fe1 C6 C13 162.1(5) . . . . ? C5 Fe1 C6 C13 -71.9(8) . . . . ? C4 Fe1 C6 C13 79.4(7) . . . . ? C3 Fe1 C6 C13 46.1(5) . . . . ? C9 Fe1 C6 C13 -154.1(5) . . . . ? C10 Fe1 C6 C13 -116.8(5) . . . . ? C10 C6 C7 C8 -0.3(6) . . . . ? C13 C6 C7 C8 -176.8(4) . . . . ? Fe1 C6 C7 C8 -59.9(4) . . . . ? C10 C6 C7 Fe1 59.7(3) . . . . ? C13 C6 C7 Fe1 -116.9(5) . . . . ? C2 Fe1 C7 C8 -162.6(3) . . . . ? C1 Fe1 C7 C8 165.1(6) . . . . ? C6 Fe1 C7 C8 117.5(5) . . . . ? C5 Fe1 C7 C8 -47.6(8) . . . . ? C4 Fe1 C7 C8 -79.3(4) . . . . ? C3 Fe1 C7 C8 -120.7(3) . . . . ? C9 Fe1 C7 C8 37.1(3) . . . . ? C10 Fe1 C7 C8 80.5(3) . . . . ? C2 Fe1 C7 C6 79.9(4) . . . . ? C1 Fe1 C7 C6 47.6(8) . . . . ? C8 Fe1 C7 C6 -117.5(5) . . . . ? C5 Fe1 C7 C6 -165.1(6) . . . . ? C4 Fe1 C7 C6 163.2(3) . . . . ? C3 Fe1 C7 C6 121.8(3) . . . . ? C9 Fe1 C7 C6 -80.4(3) . . . . ? C10 Fe1 C7 C6 -37.0(3) . . . . ? C6 C7 C8 C9 0.4(6) . . . . ? Fe1 C7 C8 C9 -59.4(4) . . . . ? C6 C7 C8 Fe1 59.8(4) . . . . ? C2 Fe1 C8 C9 165.4(5) . . . . ? C1 Fe1 C8 C9 -45.6(7) . . . . ? C7 Fe1 C8 C9 120.1(5) . . . . ? C6 Fe1 C8 C9 80.9(3) . . . . ? C5 Fe1 C8 C9 -78.9(4) . . . . ? C4 Fe1 C8 C9 -120.6(3) . . . . ? C3 Fe1 C8 C9 -162.0(3) . . . . ? C10 Fe1 C8 C9 37.3(3) . . . . ? C2 Fe1 C8 C7 45.4(7) . . . . ? C1 Fe1 C8 C7 -165.6(5) . . . . ? C6 Fe1 C8 C7 -39.1(3) . . . . ? C5 Fe1 C8 C7 161.1(3) . . . . ? C4 Fe1 C8 C7 119.4(3) . . . . ? C3 Fe1 C8 C7 77.9(4) . . . . ? C9 Fe1 C8 C7 -120.1(5) . . . . ? C10 Fe1 C8 C7 -82.8(3) . . . . ? C7 C8 C9 C10 -0.4(7) . . . . ? Fe1 C8 C9 C10 -59.3(4) . . . . ? C7 C8 C9 Fe1 58.9(4) . . . . ? C2 Fe1 C9 C8 -165.7(6) . . . . ? C1 Fe1 C9 C8 161.9(3) . . . . ? C7 Fe1 C9 C8 -37.5(3) . . . . ? C6 Fe1 C9 C8 -82.3(3) . . . . ? C5 Fe1 C9 C8 119.7(3) . . . . ? C4 Fe1 C9 C8 78.0(4) . . . . ? C3 Fe1 C9 C8 45.5(7) . . . . ? C10 Fe1 C9 C8 -119.7(4) . . . . ? C2 Fe1 C9 C10 -46.0(8) . . . . ? C1 Fe1 C9 C10 -78.4(4) . . . . ? C7 Fe1 C9 C10 82.2(3) . . . . ? C8 Fe1 C9 C10 119.7(4) . . . . ? C6 Fe1 C9 C10 37.5(3) . . . . ? C5 Fe1 C9 C10 -120.6(3) . . . . ? C4 Fe1 C9 C10 -162.3(3) . . . . ? C3 Fe1 C9 C10 165.2(5) . . . . ? C7 C6 C10 C9 0.0(6) . . . . ? C13 C6 C10 C9 176.8(4) . . . . ? Fe1 C6 C10 C9 58.9(4) . . . . ? C7 C6 C10 C11 -176.6(4) . . . . ? C13 C6 C10 C11 0.2(7) . . . . ? Fe1 C6 C10 C11 -117.8(4) . . . . ? C7 C6 C10 Fe1 -58.9(4) . . . . ? C13 C6 C10 Fe1 117.9(4) . . . . ? C8 C9 C10 C6 0.2(6) . . . . ? Fe1 C9 C10 C6 -58.5(3) . . . . ? C8 C9 C10 C11 176.3(5) . . . . ? Fe1 C9 C10 C11 117.5(6) . . . . ? C8 C9 C10 Fe1 58.8(4) . . . . ? C2 Fe1 C10 C6 -78.5(4) . . . . ? C1 Fe1 C10 C6 -120.3(3) . . . . ? C7 Fe1 C10 C6 38.0(3) . . . . ? C8 Fe1 C10 C6 82.1(3) . . . . ? C5 Fe1 C10 C6 -162.4(3) . . . . ? C4 Fe1 C10 C6 164.3(5) . . . . ? C3 Fe1 C10 C6 -44.9(7) . . . . ? C9 Fe1 C10 C6 119.6(4) . . . . ? C2 Fe1 C10 C9 162.0(3) . . . . ? C1 Fe1 C10 C9 120.1(3) . . . . ? C7 Fe1 C10 C9 -81.6(3) . . . . ? C8 Fe1 C10 C9 -37.5(3) . . . . ? C6 Fe1 C10 C9 -119.6(4) . . . . ? C5 Fe1 C10 C9 78.0(4) . . . . ? C4 Fe1 C10 C9 44.8(7) . . . . ? C3 Fe1 C10 C9 -164.5(5) . . . . ? C2 Fe1 C10 C11 33.5(5) . . . . ? C1 Fe1 C10 C11 -8.4(5) . . . . ? C7 Fe1 C10 C11 149.9(5) . . . . ? C8 Fe1 C10 C11 -165.9(5) . . . . ? C6 Fe1 C10 C11 112.0(5) . . . . ? C5 Fe1 C10 C11 -50.4(5) . . . . ? C4 Fe1 C10 C11 -83.7(7) . . . . ? C3 Fe1 C10 C11 67.1(8) . . . . ? C9 Fe1 C10 C11 -128.5(6) . . . . ? N1 C12 C11 C10 -1.2(7) . . . . ? C15 C12 C11 C10 176.5(5) . . . . ? N1 C12 C11 C14 -179.0(4) . . . . ? C15 C12 C11 C14 -1.3(8) . . . . ? C6 C10 C11 C12 0.5(7) . . . . ? C9 C10 C11 C12 -175.2(5) . . . . ? Fe1 C10 C11 C12 -82.6(5) . . . . ? C6 C10 C11 C14 178.4(4) . . . . ? C9 C10 C11 C14 2.7(9) . . . . ? Fe1 C10 C11 C14 95.3(5) . . . . ? C11 C12 N1 C13 1.4(7) . . . . ? C15 C12 N1 C13 -176.5(4) . . . . ? C11 C12 N1 C21 -179.9(5) . . . . ? C15 C12 N1 C21 2.2(6) . . . . ? C12 N1 C13 O1 -179.3(4) . . . . ? C21 N1 C13 O1 2.0(6) . . . . ? C12 N1 C13 C6 -0.7(6) . . . . ? C21 N1 C13 C6 -179.4(4) . . . . ? C10 C6 C13 O1 178.4(4) . . . . ? C7 C6 C13 O1 -5.5(8) . . . . ? Fe1 C6 C13 O1 -94.6(5) . . . . ? C10 C6 C13 N1 -0.1(6) . . . . ? C7 C6 C13 N1 176.0(5) . . . . ? Fe1 C6 C13 N1 87.0(5) . . . . ? C11 C12 C15 C16 85.9(6) . . . . ? N1 C12 C15 C16 -96.3(6) . . . . ? C11 C12 C15 C20 -90.9(7) . . . . ? N1 C12 C15 C20 86.9(6) . . . . ? C20 C15 C16 C17 -0.7(8) . . . . ? C12 C15 C16 C17 -177.4(4) . . . . ? C15 C16 C17 C18 1.3(8) . . . . ? C16 C17 C18 C19 -1.4(8) . . . . ? C17 C18 C19 C20 1.0(8) . . . . ? C16 C15 C20 C19 0.2(8) . . . . ? C12 C15 C20 C19 177.0(5) . . . . ? C18 C19 C20 C15 -0.4(8) . . . . ? C13 N1 C21 C26 87.7(6) . . . . ? C12 N1 C21 C26 -91.1(6) . . . . ? C13 N1 C21 C22 -90.8(5) . . . . ? C12 N1 C21 C22 90.4(5) . . . . ? C26 C21 C22 C23 -0.3(8) . . . . ? N1 C21 C22 C23 178.2(4) . . . . ? C21 C22 C23 C24 1.7(8) . . . . ? C22 C23 C24 C25 -1.6(8) . . . . ? C23 C24 C25 C26 0.1(9) . . . . ? C22 C21 C26 C25 -1.3(8) . . . . ? N1 C21 C26 C25 -179.7(5) . . . . ? C24 C25 C26 C21 1.3(9) . . . . ? C31 Fe2 C27 C28 119.9(5) . . . . ? C33 Fe2 C27 C28 -78.0(4) . . . . ? C35 Fe2 C27 C28 164.5(5) . . . . ? C30 Fe2 C27 C28 81.4(4) . . . . ? C32 Fe2 C27 C28 -120.0(3) . . . . ? C29 Fe2 C27 C28 38.0(3) . . . . ? C36 Fe2 C27 C28 -162.3(3) . . . . ? C34 Fe2 C27 C28 -45.1(8) . . . . ? C33 Fe2 C27 C31 162.1(3) . . . . ? C35 Fe2 C27 C31 44.6(7) . . . . ? C30 Fe2 C27 C31 -38.5(3) . . . . ? C32 Fe2 C27 C31 120.1(3) . . . . ? C29 Fe2 C27 C31 -81.9(3) . . . . ? C28 Fe2 C27 C31 -119.9(5) . . . . ? C36 Fe2 C27 C31 77.8(4) . . . . ? C34 Fe2 C27 C31 -165.0(5) . . . . ? C31 C27 C28 C29 -0.7(6) . . . . ? Fe2 C27 C28 C29 -59.5(4) . . . . ? C31 C27 C28 Fe2 58.8(4) . . . . ? C31 Fe2 C28 C27 -37.5(3) . . . . ? C33 Fe2 C28 C27 121.3(3) . . . . ? C35 Fe2 C28 C27 -163.3(6) . . . . ? C30 Fe2 C28 C27 -81.9(4) . . . . ? C32 Fe2 C28 C27 79.0(4) . . . . ? C29 Fe2 C28 C27 -118.7(5) . . . . ? C36 Fe2 C28 C27 44.4(7) . . . . ? C34 Fe2 C28 C27 163.0(3) . . . . ? C31 Fe2 C28 C29 81.2(4) . . . . ? C33 Fe2 C28 C29 -120.0(3) . . . . ? C35 Fe2 C28 C29 -44.5(8) . . . . ? C27 Fe2 C28 C29 118.7(5) . . . . ? C30 Fe2 C28 C29 36.8(3) . . . . ? C32 Fe2 C28 C29 -162.3(3) . . . . ? C36 Fe2 C28 C29 163.2(5) . . . . ? C34 Fe2 C28 C29 -78.3(4) . . . . ? C27 C28 C29 C30 0.5(6) . . . . ? Fe2 C28 C29 C30 -58.8(4) . . . . ? C27 C28 C29 Fe2 59.3(4) . . . . ? C31 Fe2 C29 C30 38.2(3) . . . . ? C33 Fe2 C29 C30 -160.6(4) . . . . ? C35 Fe2 C29 C30 -76.7(4) . . . . ? C27 Fe2 C29 C30 82.4(4) . . . . ? C32 Fe2 C29 C30 165.6(5) . . . . ? C28 Fe2 C29 C30 120.2(5) . . . . ? C36 Fe2 C29 C30 -42.4(7) . . . . ? C34 Fe2 C29 C30 -118.6(4) . . . . ? C31 Fe2 C29 C28 -82.0(4) . . . . ? C33 Fe2 C29 C28 79.3(4) . . . . ? C35 Fe2 C29 C28 163.2(3) . . . . ? C27 Fe2 C29 C28 -37.8(4) . . . . ? C30 Fe2 C29 C28 -120.2(5) . . . . ? C32 Fe2 C29 C28 45.5(8) . . . . ? C36 Fe2 C29 C28 -162.6(5) . . . . ? C34 Fe2 C29 C28 121.3(4) . . . . ? C28 C29 C30 C31 -0.1(6) . . . . ? Fe2 C29 C30 C31 -59.0(4) . . . . ? C28 C29 C30 Fe2 59.0(4) . . . . ? C31 Fe2 C30 C29 -119.1(5) . . . . ? C33 Fe2 C30 C29 47.9(9) . . . . ? C35 Fe2 C30 C29 121.9(4) . . . . ? C27 Fe2 C30 C29 -80.8(4) . . . . ? C32 Fe2 C30 C29 -165.2(6) . . . . ? C28 Fe2 C30 C29 -37.2(4) . . . . ? C36 Fe2 C30 C29 163.4(3) . . . . ? C34 Fe2 C30 C29 80.2(4) . . . . ? C33 Fe2 C30 C31 167.0(7) . . . . ? C35 Fe2 C30 C31 -119.1(3) . . . . ? C27 Fe2 C30 C31 38.3(3) . . . . ? C32 Fe2 C30 C31 -46.2(8) . . . . ? C29 Fe2 C30 C31 119.1(5) . . . . ? C28 Fe2 C30 C31 81.8(4) . . . . ? C36 Fe2 C30 C31 -77.6(4) . . . . ? C34 Fe2 C30 C31 -160.7(3) . . . . ? C28 C27 C31 C30 0.7(6) . . . . ? Fe2 C27 C31 C30 60.1(3) . . . . ? C28 C27 C31 Fe2 -59.5(4) . . . . ? C29 C30 C31 C27 -0.4(6) . . . . ? Fe2 C30 C31 C27 -60.2(4) . . . . ? C29 C30 C31 Fe2 59.8(4) . . . . ? C33 Fe2 C31 C27 -47.6(8) . . . . ? C35 Fe2 C31 C27 -162.2(3) . . . . ? C30 Fe2 C31 C27 118.2(5) . . . . ? C32 Fe2 C31 C27 -79.3(4) . . . . ? C29 Fe2 C31 C27 80.8(3) . . . . ? C28 Fe2 C31 C27 37.1(3) . . . . ? C36 Fe2 C31 C27 -120.7(3) . . . . ? C34 Fe2 C31 C27 166.3(5) . . . . ? C33 Fe2 C31 C30 -165.8(7) . . . . ? C35 Fe2 C31 C30 79.7(4) . . . . ? C27 Fe2 C31 C30 -118.2(5) . . . . ? C32 Fe2 C31 C30 162.5(3) . . . . ? C29 Fe2 C31 C30 -37.3(4) . . . . ? C28 Fe2 C31 C30 -81.1(4) . . . . ? C36 Fe2 C31 C30 121.2(4) . . . . ? C34 Fe2 C31 C30 48.2(7) . . . . ? C31 Fe2 C32 C33 163.9(4) . . . . ? C35 Fe2 C32 C33 -81.5(4) . . . . ? C27 Fe2 C32 C33 121.3(4) . . . . ? C30 Fe2 C32 C33 -161.6(7) . . . . ? C29 Fe2 C32 C33 45.7(7) . . . . ? C28 Fe2 C32 C33 79.3(4) . . . . ? C36 Fe2 C32 C33 -119.3(4) . . . . ? C34 Fe2 C32 C33 -37.8(3) . . . . ? C31 Fe2 C32 C36 -76.8(3) . . . . ? C33 Fe2 C32 C36 119.3(4) . . . . ? C35 Fe2 C32 C36 37.9(3) . . . . ? C27 Fe2 C32 C36 -119.4(3) . . . . ? C30 Fe2 C32 C36 -42.3(7) . . . . ? C29 Fe2 C32 C36 165.1(6) . . . . ? C28 Fe2 C32 C36 -161.3(3) . . . . ? C34 Fe2 C32 C36 81.5(3) . . . . ? C31 Fe2 C32 C39 37.7(5) . . . . ? C33 Fe2 C32 C39 -126.2(5) . . . . ? C35 Fe2 C32 C39 152.3(4) . . . . ? C27 Fe2 C32 C39 -4.9(5) . . . . ? C30 Fe2 C32 C39 72.2(8) . . . . ? C29 Fe2 C32 C39 -80.5(7) . . . . ? C28 Fe2 C32 C39 -46.9(5) . . . . ? C36 Fe2 C32 C39 114.5(5) . . . . ? C34 Fe2 C32 C39 -164.0(5) . . . . ? C36 C32 C33 C34 1.1(6) . . . . ? C39 C32 C33 C34 179.1(5) . . . . ? Fe2 C32 C33 C34 61.0(4) . . . . ? C36 C32 C33 Fe2 -59.9(3) . . . . ? C39 C32 C33 Fe2 118.1(5) . . . . ? C31 Fe2 C33 C34 -161.1(6) . . . . ? C35 Fe2 C33 C34 -37.4(3) . . . . ? C27 Fe2 C33 C34 163.3(3) . . . . ? C30 Fe2 C33 C34 44.4(9) . . . . ? C32 Fe2 C33 C34 -118.6(5) . . . . ? C29 Fe2 C33 C34 79.2(4) . . . . ? C28 Fe2 C33 C34 121.5(3) . . . . ? C36 Fe2 C33 C34 -81.1(3) . . . . ? C31 Fe2 C33 C32 -42.5(9) . . . . ? C35 Fe2 C33 C32 81.2(3) . . . . ? C27 Fe2 C33 C32 -78.1(4) . . . . ? C30 Fe2 C33 C32 163.0(6) . . . . ? C29 Fe2 C33 C32 -162.2(3) . . . . ? C28 Fe2 C33 C32 -119.9(3) . . . . ? C36 Fe2 C33 C32 37.5(3) . . . . ? C34 Fe2 C33 C32 118.6(5) . . . . ? C32 C33 C34 C35 -2.2(6) . . . . ? Fe2 C33 C34 C35 58.2(4) . . . . ? C32 C33 C34 Fe2 -60.4(4) . . . . ? C31 Fe2 C34 C33 162.7(5) . . . . ? C35 Fe2 C34 C33 119.4(4) . . . . ? C27 Fe2 C34 C33 -44.2(7) . . . . ? C30 Fe2 C34 C33 -161.9(3) . . . . ? C32 Fe2 C34 C33 38.1(3) . . . . ? C29 Fe2 C34 C33 -119.9(3) . . . . ? C28 Fe2 C34 C33 -77.8(4) . . . . ? C36 Fe2 C34 C33 81.9(3) . . . . ? C31 Fe2 C34 C35 43.3(7) . . . . ? C33 Fe2 C34 C35 -119.4(4) . . . . ? C27 Fe2 C34 C35 -163.6(6) . . . . ? C30 Fe2 C34 C35 78.7(4) . . . . ? C32 Fe2 C34 C35 -81.3(3) . . . . ? C29 Fe2 C34 C35 120.7(3) . . . . ? C28 Fe2 C34 C35 162.8(3) . . . . ? C36 Fe2 C34 C35 -37.5(3) . . . . ? C33 C34 C35 C36 2.5(7) . . . . ? Fe2 C34 C35 C36 60.7(4) . . . . ? C33 C34 C35 Fe2 -58.2(4) . . . . ? C31 Fe2 C35 C34 -162.3(3) . . . . ? C33 Fe2 C35 C34 37.4(3) . . . . ? C27 Fe2 C35 C34 164.9(5) . . . . ? C30 Fe2 C35 C34 -119.7(3) . . . . ? C32 Fe2 C35 C34 81.4(3) . . . . ? C29 Fe2 C35 C34 -78.6(4) . . . . ? C28 Fe2 C35 C34 -45.4(7) . . . . ? C36 Fe2 C35 C34 119.4(4) . . . . ? C31 Fe2 C35 C36 78.3(4) . . . . ? C33 Fe2 C35 C36 -82.0(3) . . . . ? C27 Fe2 C35 C36 45.5(7) . . . . ? C30 Fe2 C35 C36 120.9(3) . . . . ? C32 Fe2 C35 C36 -38.0(3) . . . . ? C29 Fe2 C35 C36 162.0(3) . . . . ? C28 Fe2 C35 C36 -164.8(6) . . . . ? C34 Fe2 C35 C36 -119.4(4) . . . . ? C34 C35 C36 C32 -1.8(6) . . . . ? Fe2 C35 C36 C32 58.9(3) . . . . ? C34 C35 C36 C37 -178.1(5) . . . . ? Fe2 C35 C36 C37 -117.3(6) . . . . ? C34 C35 C36 Fe2 -60.8(4) . . . . ? C33 C32 C36 C35 0.4(6) . . . . ? C39 C32 C36 C35 -177.8(4) . . . . ? Fe2 C32 C36 C35 -58.8(4) . . . . ? C33 C32 C36 C37 177.2(4) . . . . ? C39 C32 C36 C37 -1.0(7) . . . . ? Fe2 C32 C36 C37 118.0(4) . . . . ? C33 C32 C36 Fe2 59.2(3) . . . . ? C39 C32 C36 Fe2 -119.0(4) . . . . ? C31 Fe2 C36 C35 -119.8(3) . . . . ? C33 Fe2 C36 C35 81.0(3) . . . . ? C27 Fe2 C36 C35 -161.7(3) . . . . ? C30 Fe2 C36 C35 -77.6(4) . . . . ? C32 Fe2 C36 C35 118.6(4) . . . . ? C29 Fe2 C36 C35 -46.3(7) . . . . ? C28 Fe2 C36 C35 165.7(5) . . . . ? C34 Fe2 C36 C35 37.4(3) . . . . ? C31 Fe2 C36 C32 121.6(3) . . . . ? C33 Fe2 C36 C32 -37.6(3) . . . . ? C35 Fe2 C36 C32 -118.6(4) . . . . ? C27 Fe2 C36 C32 79.7(3) . . . . ? C30 Fe2 C36 C32 163.8(3) . . . . ? C29 Fe2 C36 C32 -165.0(6) . . . . ? C28 Fe2 C36 C32 47.1(7) . . . . ? C34 Fe2 C36 C32 -81.2(3) . . . . ? C31 Fe2 C36 C37 7.6(5) . . . . ? C33 Fe2 C36 C37 -151.6(5) . . . . ? C35 Fe2 C36 C37 127.4(6) . . . . ? C27 Fe2 C36 C37 -34.3(5) . . . . ? C30 Fe2 C36 C37 49.8(5) . . . . ? C32 Fe2 C36 C37 -113.9(5) . . . . ? C29 Fe2 C36 C37 81.1(7) . . . . ? C28 Fe2 C36 C37 -66.9(8) . . . . ? C34 Fe2 C36 C37 164.9(5) . . . . ? N2 C38 C37 C36 -0.5(6) . . . . ? C41 C38 C37 C36 -179.3(4) . . . . ? N2 C38 C37 C40 178.2(4) . . . . ? C41 C38 C37 C40 -0.5(7) . . . . ? C35 C36 C37 C38 175.8(5) . . . . ? C32 C36 C37 C38 -0.1(7) . . . . ? Fe2 C36 C37 C38 84.3(5) . . . . ? C35 C36 C37 C40 -3.0(8) . . . . ? C32 C36 C37 C40 -178.8(4) . . . . ? Fe2 C36 C37 C40 -94.4(5) . . . . ? C37 C38 N2 C39 2.4(6) . . . . ? C41 C38 N2 C39 -178.8(4) . . . . ? C37 C38 N2 C47 -178.0(4) . . . . ? C41 C38 N2 C47 0.8(6) . . . . ? C38 N2 C39 O2 176.0(4) . . . . ? C47 N2 C39 O2 -3.6(6) . . . . ? C38 N2 C39 C32 -3.4(6) . . . . ? C47 N2 C39 C32 177.1(4) . . . . ? C33 C32 C39 O2 5.5(8) . . . . ? C36 C32 C39 O2 -176.7(4) . . . . ? Fe2 C32 C39 O2 97.1(5) . . . . ? C33 C32 C39 N2 -175.2(5) . . . . ? C36 C32 C39 N2 2.6(6) . . . . ? Fe2 C32 C39 N2 -83.6(5) . . . . ? C37 C38 C41 C42 90.3(6) . . . . ? N2 C38 C41 C42 -88.5(5) . . . . ? C37 C38 C41 C46 -84.9(6) . . . . ? N2 C38 C41 C46 96.3(5) . . . . ? C46 C41 C42 C43 0.4(8) . . . . ? C38 C41 C42 C43 -174.8(4) . . . . ? C41 C42 C43 C44 0.5(8) . . . . ? C42 C43 C44 C45 -0.9(8) . . . . ? C43 C44 C45 C46 0.4(7) . . . . ? C42 C41 C46 C45 -0.9(7) . . . . ? C38 C41 C46 C45 174.3(4) . . . . ? C44 C45 C46 C41 0.5(7) . . . . ? C39 N2 C47 C48 88.0(5) . . . . ? C38 N2 C47 C48 -91.6(5) . . . . ? C39 N2 C47 C52 -90.1(5) . . . . ? C38 N2 C47 C52 90.3(5) . . . . ? C52 C47 C48 C49 -0.2(7) . . . . ? N2 C47 C48 C49 -178.2(4) . . . . ? C47 C48 C49 C50 -0.3(7) . . . . ? C48 C49 C50 C51 0.1(7) . . . . ? C49 C50 C51 C52 0.5(8) . . . . ? C50 C51 C52 C47 -0.9(8) . . . . ? C48 C47 C52 C51 0.8(8) . . . . ? N2 C47 C52 C51 178.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.95 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.616 _refine_diff_density_min -0.651 _refine_diff_density_rms 0.063 #===END