# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_shelxl _database_code_depnum_ccdc_archive 'CCDC 889603' _iucr_compatibility_tag ? _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C19 H18 Fe N2 O S' _chemical_formula_sum 'C19 H18 Fe N2 O S' _chemical_formula_weight 378.27 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' S S 0.1246 0.1234 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.0003(4) _cell_length_b 11.0413(6) _cell_length_c 19.8358(12) _cell_angle_alpha 81.868(4) _cell_angle_beta 80.899(3) _cell_angle_gamma 86.194(4) _cell_volume 1710.98(16) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.469 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 784 _exptl_absorpt_coefficient_mu 1.011 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.747 _exptl_absorpt_correction_T_max 0.834 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23583 _diffrn_reflns_av_R_equivalents 0.0939 _diffrn_reflns_av_sigmaI/netI 0.1207 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 25.25 _reflns_number_total 6192 _reflns_number_gt 2734 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6116 _refine_ls_number_parameters 435 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1578 _refine_ls_R_factor_gt 0.0585 _refine_ls_wR_factor_ref 0.1479 _refine_ls_wR_factor_gt 0.1123 _refine_ls_goodness_of_fit_ref 0.969 _refine_ls_restrained_S_all 0.969 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.57604(9) 0.67447(7) 0.37398(4) 0.0568(3) Uani 1 1 d . . . S1 S 1.2226(3) 1.07161(15) 0.09494(9) 0.0920(7) Uani 1 1 d . . . O1 O 1.2097(6) 0.8175(4) -0.0650(2) 0.0858(14) Uani 1 1 d . . . N1 N 1.1301(5) 0.8609(4) 0.0644(2) 0.0553(12) Uani 1 1 d . . . H1A H 1.1310 0.8169 0.0319 0.066 Uiso 1 1 calc R . . N2 N 1.2628(5) 0.9911(4) -0.0252(2) 0.0589(13) Uani 1 1 d . . . H2A H 1.3072 1.0610 -0.0383 0.071 Uiso 1 1 calc R . . C1 C 0.5104(11) 0.8439(8) 0.3307(6) 0.102(3) Uani 1 1 d . . . H1 H 0.5793 0.8925 0.2967 0.123 Uiso 1 1 calc R . . C2 C 0.5002(12) 0.8426(8) 0.4000(7) 0.101(3) Uani 1 1 d . . . H2 H 0.5612 0.8906 0.4214 0.121 Uiso 1 1 calc R . . C3 C 0.3851(15) 0.7587(11) 0.4329(5) 0.114(3) Uani 1 1 d . . . H3 H 0.3538 0.7405 0.4802 0.137 Uiso 1 1 calc R . . C4 C 0.3249(9) 0.7070(8) 0.3837(8) 0.120(3) Uani 1 1 d . . . H4 H 0.2465 0.6461 0.3918 0.144 Uiso 1 1 calc R . . C5 C 0.3994(15) 0.7597(11) 0.3199(5) 0.113(3) Uani 1 1 d . . . H5 H 0.3792 0.7421 0.2775 0.136 Uiso 1 1 calc R . . C6 C 0.8212(6) 0.6373(5) 0.3869(3) 0.0537(15) Uani 1 1 d . . . H6 H 0.8928 0.6916 0.3984 0.064 Uiso 1 1 calc R . . C7 C 0.7148(7) 0.5564(6) 0.4340(3) 0.0685(18) Uani 1 1 d . . . H7 H 0.7060 0.5479 0.4817 0.082 Uiso 1 1 calc R . . C8 C 0.6252(8) 0.4916(6) 0.3967(3) 0.0725(19) Uani 1 1 d . . . H8 H 0.5450 0.4339 0.4151 0.087 Uiso 1 1 calc R . . C9 C 0.6780(7) 0.5292(5) 0.3265(3) 0.0587(16) Uani 1 1 d . . . H9 H 0.6396 0.4990 0.2905 0.070 Uiso 1 1 calc R . . C10 C 0.7996(6) 0.6212(5) 0.3185(3) 0.0460(14) Uani 1 1 d . . . C11 C 0.8840(6) 0.6856(5) 0.2543(3) 0.0454(14) Uani 1 1 d . . . C12 C 0.8604(7) 0.6565(5) 0.1910(3) 0.0649(17) Uani 1 1 d . . . H12 H 0.7863 0.5959 0.1893 0.078 Uiso 1 1 calc R . . C13 C 0.9440(7) 0.7152(5) 0.1305(3) 0.0601(16) Uani 1 1 d . . . H13 H 0.9271 0.6924 0.0888 0.072 Uiso 1 1 calc R . . C14 C 1.0517(6) 0.8066(5) 0.1305(3) 0.0487(14) Uani 1 1 d . . . C15 C 1.0765(7) 0.8375(6) 0.1922(3) 0.0707(19) Uani 1 1 d . . . H15 H 1.1479 0.9001 0.1933 0.085 Uiso 1 1 calc R . . C16 C 0.9968(7) 0.7768(5) 0.2523(3) 0.0667(18) Uani 1 1 d . . . H16 H 1.0192 0.7976 0.2938 0.080 Uiso 1 1 calc R . . C17 C 1.2015(6) 0.9671(5) 0.0448(3) 0.0520(15) Uani 1 1 d . . . C18 C 1.2626(8) 0.9198(6) -0.0759(3) 0.0617(17) Uani 1 1 d . . . C19 C 1.3331(8) 0.9775(5) -0.1470(3) 0.080(2) Uani 1 1 d . . . H19A H 1.2739 0.9499 -0.1800 0.119 Uiso 1 1 calc R . . H19B H 1.4514 0.9546 -0.1567 0.119 Uiso 1 1 calc R . . H19C H 1.3191 1.0650 -0.1496 0.119 Uiso 1 1 calc R . . Fe2 Fe 0.08298(10) 0.18287(8) 0.37468(4) 0.0612(3) Uani 1 1 d . . . S2 S 0.5143(2) 0.75371(15) 0.08515(9) 0.0762(5) Uani 1 1 d . . . O2 O 0.8167(5) 0.4527(4) -0.0200(2) 0.0732(13) Uani 1 1 d . . . N3 N 0.5841(5) 0.5149(4) 0.0816(2) 0.0525(12) Uani 1 1 d . . . H3A H 0.6338 0.4611 0.0570 0.063 Uiso 1 1 calc R . . N4 N 0.7124(5) 0.6467(4) -0.0091(2) 0.0572(13) Uani 1 1 d . . . H4A H 0.7152 0.7202 -0.0303 0.069 Uiso 1 1 calc R . . C20 C -0.1312(14) 0.0918(13) 0.3942(5) 0.114(3) Uani 1 1 d . . . H20 H -0.2099 0.0900 0.4341 0.136 Uiso 1 1 calc R . . C21 C -0.1322(15) 0.1780(10) 0.3354(10) 0.135(4) Uani 1 1 d . . . H21 H -0.2087 0.2442 0.3287 0.162 Uiso 1 1 calc R . . C22 C 0.007(2) 0.1432(14) 0.2889(5) 0.128(4) Uani 1 1 d . . . H22 H 0.0403 0.1815 0.2444 0.153 Uiso 1 1 calc R . . C23 C 0.0837(12) 0.0439(13) 0.3206(8) 0.123(4) Uani 1 1 d . . . H23 H 0.1810 0.0032 0.3011 0.148 Uiso 1 1 calc R . . C24 C 0.0010(17) 0.0119(8) 0.3839(7) 0.119(3) Uani 1 1 d . . . H24 H 0.0300 -0.0539 0.4153 0.143 Uiso 1 1 calc R . . C25 C 0.1147(8) 0.3590(6) 0.3867(3) 0.0703(18) Uani 1 1 d . . . H25 H 0.0472 0.4269 0.3727 0.084 Uiso 1 1 calc R . . C26 C 0.0891(9) 0.2862(8) 0.4505(4) 0.093(2) Uani 1 1 d . . . H26 H 0.0006 0.2971 0.4860 0.111 Uiso 1 1 calc R . . C27 C 0.2165(10) 0.1949(8) 0.4526(3) 0.096(3) Uani 1 1 d . . . H27 H 0.2298 0.1351 0.4897 0.115 Uiso 1 1 calc R . . C28 C 0.3236(8) 0.2096(6) 0.3876(3) 0.081(2) Uani 1 1 d . . . H28 H 0.4181 0.1597 0.3747 0.098 Uiso 1 1 calc R . . C29 C 0.2624(7) 0.3118(5) 0.3464(3) 0.0541(15) Uani 1 1 d . . . C30 C 0.3386(7) 0.3614(5) 0.2764(3) 0.0524(15) Uani 1 1 d . . . C31 C 0.4750(7) 0.3027(5) 0.2402(3) 0.0639(17) Uani 1 1 d . . . H31 H 0.5155 0.2268 0.2593 0.077 Uiso 1 1 calc R . . C32 C 0.5521(7) 0.3544(5) 0.1764(3) 0.0639(17) Uani 1 1 d . . . H32 H 0.6435 0.3130 0.1531 0.077 Uiso 1 1 calc R . . C33 C 0.4944(7) 0.4673(5) 0.1469(3) 0.0479(14) Uani 1 1 d . . . C34 C 0.3553(7) 0.5253(5) 0.1805(3) 0.0627(17) Uani 1 1 d . . . H34 H 0.3116 0.5993 0.1603 0.075 Uiso 1 1 calc R . . C35 C 0.2806(7) 0.4722(6) 0.2451(3) 0.0611(16) Uani 1 1 d . . . H35 H 0.1880 0.5130 0.2680 0.073 Uiso 1 1 calc R . . C36 C 0.6015(6) 0.6304(5) 0.0536(3) 0.0530(15) Uani 1 1 d . . . C37 C 0.8170(7) 0.5616(6) -0.0413(3) 0.0555(16) Uani 1 1 d . . . C38 C 0.9278(7) 0.6170(5) -0.1050(3) 0.0727(19) Uani 1 1 d . . . H38A H 0.9910 0.5531 -0.1274 0.109 Uiso 1 1 calc R . . H38B H 1.0048 0.6702 -0.0925 0.109 Uiso 1 1 calc R . . H38C H 0.8586 0.6633 -0.1358 0.109 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 0.0457(5) 0.0672(6) 0.0551(6) -0.0069(4) 0.0006(4) -0.0065(4) S1 0.1472(18) 0.0598(11) 0.0624(12) -0.0068(9) 0.0115(12) -0.0260(11) O1 0.119(4) 0.077(3) 0.061(3) -0.009(3) 0.001(3) -0.038(3) N1 0.055(3) 0.059(3) 0.052(3) -0.005(3) -0.004(2) -0.015(2) N2 0.060(3) 0.056(3) 0.055(3) 0.000(3) 0.003(3) -0.010(3) C1 0.070(6) 0.092(7) 0.122(9) 0.022(6) 0.012(6) 0.013(5) C2 0.098(7) 0.090(7) 0.128(9) -0.033(6) -0.047(7) 0.014(5) C3 0.115(8) 0.135(9) 0.075(7) -0.016(6) 0.022(6) 0.045(7) C4 0.048(5) 0.115(8) 0.184(12) -0.010(9) 0.011(7) 0.002(4) C5 0.109(7) 0.142(9) 0.100(8) -0.041(7) -0.054(7) 0.054(6) C6 0.043(3) 0.067(4) 0.049(4) 0.002(3) -0.007(3) -0.005(3) C7 0.072(4) 0.075(5) 0.047(4) 0.008(4) 0.009(3) 0.003(4) C8 0.076(5) 0.065(4) 0.069(5) -0.005(4) 0.015(4) -0.019(4) C9 0.060(4) 0.052(4) 0.064(4) -0.010(3) 0.000(3) -0.019(3) C10 0.044(3) 0.051(4) 0.043(4) -0.009(3) -0.004(3) 0.001(3) C11 0.035(3) 0.051(4) 0.049(4) -0.006(3) -0.003(3) -0.005(3) C12 0.064(4) 0.077(5) 0.055(4) -0.013(4) 0.002(3) -0.037(3) C13 0.062(4) 0.073(4) 0.048(4) -0.012(3) -0.004(3) -0.021(3) C14 0.043(3) 0.057(4) 0.043(4) -0.001(3) 0.002(3) -0.008(3) C15 0.083(5) 0.084(5) 0.050(4) -0.002(4) -0.012(4) -0.048(4) C16 0.081(4) 0.081(5) 0.043(4) -0.003(3) -0.015(3) -0.032(4) C17 0.046(3) 0.054(4) 0.053(4) -0.003(3) -0.005(3) 0.002(3) C18 0.073(4) 0.061(4) 0.049(4) -0.009(4) 0.000(3) -0.006(4) C19 0.098(5) 0.076(5) 0.058(4) -0.004(4) 0.007(4) -0.005(4) Fe2 0.0601(6) 0.0651(6) 0.0552(6) -0.0038(5) 0.0027(4) -0.0169(4) S2 0.0655(11) 0.0628(11) 0.0904(14) -0.0016(10) 0.0132(9) -0.0081(9) O2 0.088(3) 0.058(3) 0.067(3) -0.009(2) 0.011(2) -0.011(2) N3 0.053(3) 0.053(3) 0.048(3) -0.001(2) 0.004(2) -0.012(2) N4 0.061(3) 0.053(3) 0.055(3) 0.003(3) -0.004(3) -0.014(3) C20 0.092(7) 0.126(9) 0.122(9) -0.036(8) 0.028(6) -0.063(7) C21 0.104(8) 0.103(9) 0.225(15) -0.042(10) -0.080(9) -0.013(7) C22 0.178(13) 0.134(10) 0.086(8) 0.006(8) -0.053(9) -0.081(9) C23 0.113(8) 0.134(10) 0.134(10) -0.088(8) 0.031(8) -0.049(8) C24 0.130(9) 0.074(6) 0.153(11) -0.012(6) -0.015(8) -0.024(7) C25 0.070(4) 0.077(5) 0.060(5) -0.014(4) 0.011(4) -0.016(4) C26 0.080(5) 0.138(7) 0.062(5) -0.024(5) 0.005(4) -0.036(5) C27 0.089(5) 0.141(7) 0.053(5) 0.023(5) -0.018(4) -0.039(5) C28 0.065(4) 0.105(6) 0.069(5) 0.014(4) -0.008(4) -0.029(4) C29 0.051(4) 0.059(4) 0.052(4) -0.002(3) -0.008(3) -0.016(3) C30 0.043(3) 0.061(4) 0.053(4) -0.006(3) -0.003(3) -0.015(3) C31 0.066(4) 0.045(4) 0.070(5) 0.008(3) 0.009(3) -0.003(3) C32 0.064(4) 0.047(4) 0.073(5) -0.006(3) 0.009(3) 0.001(3) C33 0.046(3) 0.045(4) 0.055(4) -0.010(3) -0.006(3) -0.017(3) C34 0.047(4) 0.066(4) 0.070(5) 0.007(3) -0.008(3) -0.002(3) C35 0.048(3) 0.067(4) 0.064(4) -0.008(4) 0.003(3) -0.001(3) C36 0.045(3) 0.055(4) 0.059(4) 0.002(3) -0.009(3) -0.014(3) C37 0.064(4) 0.054(4) 0.053(4) -0.010(3) -0.014(3) -0.014(3) C38 0.075(4) 0.079(5) 0.057(4) -0.002(3) 0.014(3) -0.022(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C4 2.001(7) . ? Fe1 C5 2.013(7) . ? Fe1 C1 2.018(7) . ? Fe1 C2 2.025(7) . ? Fe1 C6 2.026(5) . ? Fe1 C3 2.029(7) . ? Fe1 C8 2.032(6) . ? Fe1 C9 2.033(5) . ? Fe1 C7 2.034(6) . ? Fe1 C10 2.044(5) . ? S1 C17 1.659(6) . ? O1 C18 1.212(6) . ? N1 C17 1.320(6) . ? N1 C14 1.427(6) . ? N1 H1A 0.8600 . ? N2 C18 1.363(7) . ? N2 C17 1.391(6) . ? N2 H2A 0.8600 . ? C1 C2 1.362(10) . ? C1 C5 1.388(10) . ? C1 H1 0.9300 . ? C2 C3 1.373(11) . ? C2 H2 0.9300 . ? C3 C4 1.361(11) . ? C3 H3 0.9300 . ? C4 C5 1.376(11) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.418(7) . ? C6 C10 1.432(7) . ? C6 H6 0.9300 . ? C7 C8 1.401(8) . ? C7 H7 0.9300 . ? C8 C9 1.401(7) . ? C8 H8 0.9300 . ? C9 C10 1.428(7) . ? C9 H9 0.9300 . ? C10 C11 1.455(7) . ? C11 C12 1.384(7) . ? C11 C16 1.389(7) . ? C12 C13 1.376(7) . ? C12 H12 0.9300 . ? C13 C14 1.370(7) . ? C13 H13 0.9300 . ? C14 C15 1.363(7) . ? C15 C16 1.367(7) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C18 C19 1.501(7) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? Fe2 C23 1.992(8) . ? Fe2 C20 2.001(7) . ? Fe2 C21 2.005(8) . ? Fe2 C22 2.007(9) . ? Fe2 C24 2.013(8) . ? Fe2 C26 2.021(7) . ? Fe2 C28 2.027(6) . ? Fe2 C25 2.030(6) . ? Fe2 C27 2.037(7) . ? Fe2 C29 2.048(5) . ? S2 C36 1.646(6) . ? O2 C37 1.217(6) . ? N3 C36 1.323(6) . ? N3 C33 1.425(6) . ? N3 H3A 0.8600 . ? N4 C37 1.374(6) . ? N4 C36 1.406(6) . ? N4 H4A 0.8600 . ? C20 C24 1.340(11) . ? C20 C21 1.397(12) . ? C20 H20 0.9300 . ? C21 C22 1.399(12) . ? C21 H21 0.9300 . ? C22 C23 1.346(12) . ? C22 H22 0.9300 . ? C23 C24 1.335(11) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.393(8) . ? C25 C29 1.430(7) . ? C25 H25 0.9300 . ? C26 C27 1.387(9) . ? C26 H26 0.9300 . ? C27 C28 1.426(8) . ? C27 H27 0.9300 . ? C28 C29 1.405(8) . ? C28 H28 0.9300 . ? C29 C30 1.469(7) . ? C30 C35 1.379(7) . ? C30 C31 1.384(7) . ? C31 C32 1.379(7) . ? C31 H31 0.9300 . ? C32 C33 1.383(7) . ? C32 H32 0.9300 . ? C33 C34 1.372(7) . ? C34 C35 1.390(7) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C37 C38 1.502(7) . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? 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 C4 Fe1 C5 40.1(3) . . ? C4 Fe1 C1 67.2(3) . . ? C5 Fe1 C1 40.3(3) . . ? C4 Fe1 C2 66.5(3) . . ? C5 Fe1 C2 66.7(3) . . ? C1 Fe1 C2 39.4(3) . . ? C4 Fe1 C6 167.5(5) . . ? C5 Fe1 C6 151.0(5) . . ? C1 Fe1 C6 118.2(3) . . ? C2 Fe1 C6 109.8(3) . . ? C4 Fe1 C3 39.5(3) . . ? C5 Fe1 C3 66.8(3) . . ? C1 Fe1 C3 66.6(3) . . ? C2 Fe1 C3 39.6(3) . . ? C6 Fe1 C3 130.2(4) . . ? C4 Fe1 C8 108.8(3) . . ? C5 Fe1 C8 128.1(4) . . ? C1 Fe1 C8 166.0(5) . . ? C2 Fe1 C8 153.0(4) . . ? C6 Fe1 C8 68.7(2) . . ? C3 Fe1 C8 119.6(4) . . ? C4 Fe1 C9 118.3(4) . . ? C5 Fe1 C9 107.9(3) . . ? C1 Fe1 C9 128.4(4) . . ? C2 Fe1 C9 166.2(4) . . ? C6 Fe1 C9 68.3(2) . . ? C3 Fe1 C9 151.8(5) . . ? C8 Fe1 C9 40.3(2) . . ? C4 Fe1 C7 129.5(4) . . ? C5 Fe1 C7 166.4(5) . . ? C1 Fe1 C7 152.4(4) . . ? C2 Fe1 C7 120.6(4) . . ? C6 Fe1 C7 40.9(2) . . ? C3 Fe1 C7 110.7(3) . . ? C8 Fe1 C7 40.3(2) . . ? C9 Fe1 C7 67.6(2) . . ? C4 Fe1 C10 150.6(5) . . ? C5 Fe1 C10 116.7(4) . . ? C1 Fe1 C10 107.2(3) . . ? C2 Fe1 C10 128.6(4) . . ? C6 Fe1 C10 41.19(19) . . ? C3 Fe1 C10 167.0(5) . . ? C8 Fe1 C10 69.2(2) . . ? C9 Fe1 C10 40.99(19) . . ? C7 Fe1 C10 69.0(2) . . ? C17 N1 C14 131.0(5) . . ? C17 N1 H1A 114.5 . . ? C14 N1 H1A 114.5 . . ? C18 N2 C17 129.3(5) . . ? C18 N2 H2A 115.4 . . ? C17 N2 H2A 115.4 . . ? C2 C1 C5 107.6(8) . . ? C2 C1 Fe1 70.6(5) . . ? C5 C1 Fe1 69.7(5) . . ? C2 C1 H1 126.2 . . ? C5 C1 H1 126.2 . . ? Fe1 C1 H1 125.2 . . ? C1 C2 C3 108.8(9) . . ? C1 C2 Fe1 70.0(5) . . ? C3 C2 Fe1 70.4(5) . . ? C1 C2 H2 125.6 . . ? C3 C2 H2 125.6 . . ? Fe1 C2 H2 125.6 . . ? C4 C3 C2 107.7(9) . . ? C4 C3 Fe1 69.1(5) . . ? C2 C3 Fe1 70.0(5) . . ? C4 C3 H3 126.2 . . ? C2 C3 H3 126.2 . . ? Fe1 C3 H3 126.2 . . ? C3 C4 C5 108.7(9) . . ? C3 C4 Fe1 71.4(5) . . ? C5 C4 Fe1 70.4(4) . . ? C3 C4 H4 125.6 . . ? C5 C4 H4 125.6 . . ? Fe1 C4 H4 124.2 . . ? C4 C5 C1 107.2(9) . . ? C4 C5 Fe1 69.5(5) . . ? C1 C5 Fe1 70.1(4) . . ? C4 C5 H5 126.4 . . ? C1 C5 H5 126.4 . . ? Fe1 C5 H5 125.6 . . ? C7 C6 C10 108.3(5) . . ? C7 C6 Fe1 69.9(3) . . ? C10 C6 Fe1 70.1(3) . . ? C7 C6 H6 125.9 . . ? C10 C6 H6 125.9 . . ? Fe1 C6 H6 125.8 . . ? C8 C7 C6 108.6(5) . . ? C8 C7 Fe1 69.8(4) . . ? C6 C7 Fe1 69.3(3) . . ? C8 C7 H7 125.7 . . ? C6 C7 H7 125.7 . . ? Fe1 C7 H7 126.8 . . ? C7 C8 C9 107.7(5) . . ? C7 C8 Fe1 69.9(3) . . ? C9 C8 Fe1 69.9(3) . . ? C7 C8 H8 126.2 . . ? C9 C8 H8 126.2 . . ? Fe1 C8 H8 125.6 . . ? C8 C9 C10 109.7(5) . . ? C8 C9 Fe1 69.8(3) . . ? C10 C9 Fe1 69.9(3) . . ? C8 C9 H9 125.1 . . ? C10 C9 H9 125.1 . . ? Fe1 C9 H9 126.8 . . ? C9 C10 C6 105.7(5) . . ? C9 C10 C11 127.4(5) . . ? C6 C10 C11 126.9(5) . . ? C9 C10 Fe1 69.1(3) . . ? C6 C10 Fe1 68.7(3) . . ? C11 C10 Fe1 126.4(4) . . ? C12 C11 C16 115.6(5) . . ? C12 C11 C10 121.6(5) . . ? C16 C11 C10 122.8(5) . . ? C13 C12 C11 121.4(5) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C14 C13 C12 121.3(5) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C15 C14 C13 118.4(5) . . ? C15 C14 N1 125.6(5) . . ? C13 C14 N1 116.0(5) . . ? C14 C15 C16 120.2(5) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 122.9(5) . . ? C15 C16 H16 118.5 . . ? C11 C16 H16 118.5 . . ? N1 C17 N2 115.1(5) . . ? N1 C17 S1 126.4(5) . . ? N2 C17 S1 118.5(4) . . ? O1 C18 N2 123.0(6) . . ? O1 C18 C19 122.0(6) . . ? N2 C18 C19 115.0(6) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C23 Fe2 C20 65.5(3) . . ? C23 Fe2 C21 67.2(4) . . ? C20 Fe2 C21 40.8(3) . . ? C23 Fe2 C22 39.3(3) . . ? C20 Fe2 C22 67.2(4) . . ? C21 Fe2 C22 40.8(4) . . ? C23 Fe2 C24 38.9(3) . . ? C20 Fe2 C24 39.0(3) . . ? C21 Fe2 C24 67.5(4) . . ? C22 Fe2 C24 66.5(4) . . ? C23 Fe2 C26 164.3(6) . . ? C20 Fe2 C26 109.3(3) . . ? C21 Fe2 C26 119.6(5) . . ? C22 Fe2 C26 154.5(6) . . ? C24 Fe2 C26 127.8(4) . . ? C23 Fe2 C28 109.4(4) . . ? C20 Fe2 C28 153.4(5) . . ? C21 Fe2 C28 164.2(6) . . ? C22 Fe2 C28 126.7(5) . . ? C24 Fe2 C28 120.3(4) . . ? C26 Fe2 C28 68.1(3) . . ? C23 Fe2 C25 154.6(5) . . ? C20 Fe2 C25 128.2(4) . . ? C21 Fe2 C25 108.1(3) . . ? C22 Fe2 C25 120.6(5) . . ? C24 Fe2 C25 164.6(5) . . ? C26 Fe2 C25 40.2(2) . . ? C28 Fe2 C25 68.0(3) . . ? C23 Fe2 C27 128.1(5) . . ? C20 Fe2 C27 119.7(4) . . ? C21 Fe2 C27 153.3(6) . . ? C22 Fe2 C27 164.4(6) . . ? C24 Fe2 C27 109.2(4) . . ? C26 Fe2 C27 40.0(3) . . ? C28 Fe2 C27 41.1(2) . . ? C25 Fe2 C27 67.7(3) . . ? C23 Fe2 C29 120.3(4) . . ? C20 Fe2 C29 165.6(5) . . ? C21 Fe2 C29 126.7(5) . . ? C22 Fe2 C29 108.2(3) . . ? C24 Fe2 C29 153.4(5) . . ? C26 Fe2 C29 68.5(2) . . ? C28 Fe2 C29 40.3(2) . . ? C25 Fe2 C29 41.1(2) . . ? C27 Fe2 C29 68.5(2) . . ? C36 N3 C33 129.0(5) . . ? C36 N3 H3A 115.5 . . ? C33 N3 H3A 115.5 . . ? C37 N4 C36 129.1(5) . . ? C37 N4 H4A 115.5 . . ? C36 N4 H4A 115.5 . . ? C24 C20 C21 109.4(9) . . ? C24 C20 Fe2 71.0(5) . . ? C21 C20 Fe2 69.7(5) . . ? C24 C20 H20 125.3 . . ? C21 C20 H20 125.3 . . ? Fe2 C20 H20 125.6 . . ? C20 C21 C22 105.0(9) . . ? C20 C21 Fe2 69.5(5) . . ? C22 C21 Fe2 69.7(5) . . ? C20 C21 H21 127.5 . . ? C22 C21 H21 127.5 . . ? Fe2 C21 H21 125.0 . . ? C23 C22 C21 107.3(11) . . ? C23 C22 Fe2 69.7(6) . . ? C21 C22 Fe2 69.5(6) . . ? C23 C22 H22 126.4 . . ? C21 C22 H22 126.4 . . ? Fe2 C22 H22 126.0 . . ? C24 C23 C22 110.6(11) . . ? C24 C23 Fe2 71.4(5) . . ? C22 C23 Fe2 70.9(6) . . ? C24 C23 H23 124.7 . . ? C22 C23 H23 124.7 . . ? Fe2 C23 H23 124.6 . . ? C23 C24 C20 107.8(10) . . ? C23 C24 Fe2 69.7(5) . . ? C20 C24 Fe2 70.0(5) . . ? C23 C24 H24 126.1 . . ? C20 C24 H24 126.1 . . ? Fe2 C24 H24 125.8 . . ? C26 C25 C29 108.5(6) . . ? C26 C25 Fe2 69.5(4) . . ? C29 C25 Fe2 70.1(3) . . ? C26 C25 H25 125.8 . . ? C29 C25 H25 125.8 . . ? Fe2 C25 H25 126.1 . . ? C27 C26 C25 109.1(6) . . ? C27 C26 Fe2 70.7(4) . . ? C25 C26 Fe2 70.2(4) . . ? C27 C26 H26 125.5 . . ? C25 C26 H26 125.5 . . ? Fe2 C26 H26 125.2 . . ? C26 C27 C28 107.4(6) . . ? C26 C27 Fe2 69.4(4) . . ? C28 C27 Fe2 69.1(4) . . ? C26 C27 H27 126.3 . . ? C28 C27 H27 126.3 . . ? Fe2 C27 H27 126.8 . . ? C29 C28 C27 108.7(7) . . ? C29 C28 Fe2 70.6(3) . . ? C27 C28 Fe2 69.8(4) . . ? C29 C28 H28 125.7 . . ? C27 C28 H28 125.7 . . ? Fe2 C28 H28 125.5 . . ? C28 C29 C25 106.3(6) . . ? C28 C29 C30 126.4(6) . . ? C25 C29 C30 127.2(6) . . ? C28 C29 Fe2 69.1(3) . . ? C25 C29 Fe2 68.8(3) . . ? C30 C29 Fe2 127.9(4) . . ? C35 C30 C31 117.0(5) . . ? C35 C30 C29 120.8(5) . . ? C31 C30 C29 122.2(5) . . ? C32 C31 C30 121.5(5) . . ? C32 C31 H31 119.3 . . ? C30 C31 H31 119.3 . . ? C31 C32 C33 120.4(5) . . ? C31 C32 H32 119.8 . . ? C33 C32 H32 119.8 . . ? C34 C33 C32 119.3(5) . . ? C34 C33 N3 124.1(5) . . ? C32 C33 N3 116.6(5) . . ? C33 C34 C35 119.3(5) . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 120.3 . . ? C30 C35 C34 122.5(5) . . ? C30 C35 H35 118.8 . . ? C34 C35 H35 118.8 . . ? N3 C36 N4 114.7(5) . . ? N3 C36 S2 127.5(5) . . ? N4 C36 S2 117.8(4) . . ? O2 C37 N4 122.5(5) . . ? O2 C37 C38 124.4(6) . . ? N4 C37 C38 113.1(5) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 Fe1 C1 C2 80.2(6) . . . . ? C5 Fe1 C1 C2 118.2(7) . . . . ? C6 Fe1 C1 C2 -87.3(6) . . . . ? C3 Fe1 C1 C2 37.1(5) . . . . ? C8 Fe1 C1 C2 156.5(10) . . . . ? C9 Fe1 C1 C2 -171.0(5) . . . . ? C7 Fe1 C1 C2 -53.1(8) . . . . ? C10 Fe1 C1 C2 -130.6(6) . . . . ? C4 Fe1 C1 C5 -38.0(5) . . . . ? C2 Fe1 C1 C5 -118.2(7) . . . . ? C6 Fe1 C1 C5 154.4(6) . . . . ? C3 Fe1 C1 C5 -81.1(5) . . . . ? C8 Fe1 C1 C5 38.2(14) . . . . ? C9 Fe1 C1 C5 70.8(7) . . . . ? C7 Fe1 C1 C5 -171.4(6) . . . . ? C10 Fe1 C1 C5 111.1(6) . . . . ? C5 C1 C2 C3 0.2(9) . . . . ? Fe1 C1 C2 C3 -59.9(6) . . . . ? C5 C1 C2 Fe1 60.1(5) . . . . ? C4 Fe1 C2 C1 -82.2(6) . . . . ? C5 Fe1 C2 C1 -38.3(5) . . . . ? C6 Fe1 C2 C1 110.6(6) . . . . ? C3 Fe1 C2 C1 -119.6(8) . . . . ? C8 Fe1 C2 C1 -167.7(6) . . . . ? C9 Fe1 C2 C1 31.1(15) . . . . ? C7 Fe1 C2 C1 154.5(5) . . . . ? C10 Fe1 C2 C1 68.0(7) . . . . ? C4 Fe1 C2 C3 37.4(6) . . . . ? C5 Fe1 C2 C3 81.2(6) . . . . ? C1 Fe1 C2 C3 119.6(8) . . . . ? C6 Fe1 C2 C3 -129.8(6) . . . . ? C8 Fe1 C2 C3 -48.2(9) . . . . ? C9 Fe1 C2 C3 150.7(11) . . . . ? C7 Fe1 C2 C3 -85.9(7) . . . . ? C10 Fe1 C2 C3 -172.4(6) . . . . ? C1 C2 C3 C4 0.6(10) . . . . ? Fe1 C2 C3 C4 -59.1(6) . . . . ? C1 C2 C3 Fe1 59.7(6) . . . . ? C5 Fe1 C3 C4 38.0(6) . . . . ? C1 Fe1 C3 C4 82.0(6) . . . . ? C2 Fe1 C3 C4 118.9(9) . . . . ? C6 Fe1 C3 C4 -170.1(6) . . . . ? C8 Fe1 C3 C4 -84.0(7) . . . . ? C9 Fe1 C3 C4 -46.8(10) . . . . ? C7 Fe1 C3 C4 -127.7(7) . . . . ? C10 Fe1 C3 C4 146.2(13) . . . . ? C4 Fe1 C3 C2 -118.9(9) . . . . ? C5 Fe1 C3 C2 -81.0(6) . . . . ? C1 Fe1 C3 C2 -36.9(5) . . . . ? C6 Fe1 C3 C2 71.0(7) . . . . ? C8 Fe1 C3 C2 157.1(6) . . . . ? C9 Fe1 C3 C2 -165.7(6) . . . . ? C7 Fe1 C3 C2 113.4(6) . . . . ? C10 Fe1 C3 C2 27.3(18) . . . . ? C2 C3 C4 C5 -1.1(10) . . . . ? Fe1 C3 C4 C5 -60.8(6) . . . . ? C2 C3 C4 Fe1 59.7(6) . . . . ? C5 Fe1 C4 C3 -118.7(9) . . . . ? C1 Fe1 C4 C3 -80.4(6) . . . . ? C2 Fe1 C4 C3 -37.5(6) . . . . ? C6 Fe1 C4 C3 37.6(18) . . . . ? C8 Fe1 C4 C3 113.9(7) . . . . ? C9 Fe1 C4 C3 157.0(6) . . . . ? C7 Fe1 C4 C3 73.7(8) . . . . ? C10 Fe1 C4 C3 -165.2(6) . . . . ? C1 Fe1 C4 C5 38.2(6) . . . . ? C2 Fe1 C4 C5 81.2(6) . . . . ? C6 Fe1 C4 C5 156.3(12) . . . . ? C3 Fe1 C4 C5 118.7(9) . . . . ? C8 Fe1 C4 C5 -127.4(7) . . . . ? C9 Fe1 C4 C5 -84.4(7) . . . . ? C7 Fe1 C4 C5 -167.7(6) . . . . ? C10 Fe1 C4 C5 -46.6(10) . . . . ? C3 C4 C5 C1 1.2(10) . . . . ? Fe1 C4 C5 C1 -60.2(5) . . . . ? C3 C4 C5 Fe1 61.4(6) . . . . ? C2 C1 C5 C4 -0.8(9) . . . . ? Fe1 C1 C5 C4 59.9(6) . . . . ? C2 C1 C5 Fe1 -60.7(5) . . . . ? C1 Fe1 C5 C4 -118.1(8) . . . . ? C2 Fe1 C5 C4 -80.6(6) . . . . ? C6 Fe1 C5 C4 -169.7(6) . . . . ? C3 Fe1 C5 C4 -37.4(6) . . . . ? C8 Fe1 C5 C4 72.9(7) . . . . ? C9 Fe1 C5 C4 113.0(7) . . . . ? C7 Fe1 C5 C4 44.7(15) . . . . ? C10 Fe1 C5 C4 156.5(7) . . . . ? C4 Fe1 C5 C1 118.1(8) . . . . ? C2 Fe1 C5 C1 37.5(5) . . . . ? C6 Fe1 C5 C1 -51.6(9) . . . . ? C3 Fe1 C5 C1 80.7(5) . . . . ? C8 Fe1 C5 C1 -169.0(5) . . . . ? C9 Fe1 C5 C1 -128.9(6) . . . . ? C7 Fe1 C5 C1 162.8(10) . . . . ? C10 Fe1 C5 C1 -85.4(6) . . . . ? C4 Fe1 C6 C7 44.0(16) . . . . ? C5 Fe1 C6 C7 -168.3(6) . . . . ? C1 Fe1 C6 C7 156.6(5) . . . . ? C2 Fe1 C6 C7 114.3(6) . . . . ? C3 Fe1 C6 C7 74.4(6) . . . . ? C8 Fe1 C6 C7 -36.9(3) . . . . ? C9 Fe1 C6 C7 -80.4(4) . . . . ? C10 Fe1 C6 C7 -119.2(5) . . . . ? C4 Fe1 C6 C10 163.2(14) . . . . ? C5 Fe1 C6 C10 -49.1(7) . . . . ? C1 Fe1 C6 C10 -84.2(5) . . . . ? C2 Fe1 C6 C10 -126.5(5) . . . . ? C3 Fe1 C6 C10 -166.3(5) . . . . ? C8 Fe1 C6 C10 82.3(3) . . . . ? C9 Fe1 C6 C10 38.8(3) . . . . ? C7 Fe1 C6 C10 119.2(5) . . . . ? C10 C6 C7 C8 -1.0(6) . . . . ? Fe1 C6 C7 C8 58.8(4) . . . . ? C10 C6 C7 Fe1 -59.8(4) . . . . ? C4 Fe1 C7 C8 71.0(6) . . . . ? C5 Fe1 C7 C8 35.1(14) . . . . ? C1 Fe1 C7 C8 -169.4(6) . . . . ? C2 Fe1 C7 C8 154.5(5) . . . . ? C6 Fe1 C7 C8 -120.2(5) . . . . ? C3 Fe1 C7 C8 111.7(6) . . . . ? C9 Fe1 C7 C8 -37.9(3) . . . . ? C10 Fe1 C7 C8 -82.2(4) . . . . ? C4 Fe1 C7 C6 -168.8(6) . . . . ? C5 Fe1 C7 C6 155.3(12) . . . . ? C1 Fe1 C7 C6 -49.2(8) . . . . ? C2 Fe1 C7 C6 -85.3(5) . . . . ? C3 Fe1 C7 C6 -128.1(6) . . . . ? C8 Fe1 C7 C6 120.2(5) . . . . ? C9 Fe1 C7 C6 82.3(3) . . . . ? C10 Fe1 C7 C6 38.0(3) . . . . ? C6 C7 C8 C9 1.4(7) . . . . ? Fe1 C7 C8 C9 60.0(4) . . . . ? C6 C7 C8 Fe1 -58.5(4) . . . . ? C4 Fe1 C8 C7 -129.6(6) . . . . ? C5 Fe1 C8 C7 -170.1(5) . . . . ? C1 Fe1 C8 C7 159.3(10) . . . . ? C2 Fe1 C8 C7 -54.6(8) . . . . ? C6 Fe1 C8 C7 37.4(3) . . . . ? C3 Fe1 C8 C7 -87.7(6) . . . . ? C9 Fe1 C8 C7 118.6(5) . . . . ? C10 Fe1 C8 C7 81.7(4) . . . . ? C4 Fe1 C8 C9 111.8(6) . . . . ? C5 Fe1 C8 C9 71.3(6) . . . . ? C1 Fe1 C8 C9 40.7(12) . . . . ? C2 Fe1 C8 C9 -173.2(6) . . . . ? C6 Fe1 C8 C9 -81.2(4) . . . . ? C3 Fe1 C8 C9 153.8(5) . . . . ? C7 Fe1 C8 C9 -118.6(5) . . . . ? C10 Fe1 C8 C9 -36.9(3) . . . . ? C7 C8 C9 C10 -1.4(7) . . . . ? Fe1 C8 C9 C10 58.6(4) . . . . ? C7 C8 C9 Fe1 -60.0(4) . . . . ? C4 Fe1 C9 C8 -86.1(6) . . . . ? C5 Fe1 C9 C8 -128.5(6) . . . . ? C1 Fe1 C9 C8 -168.4(5) . . . . ? C2 Fe1 C9 C8 166.9(11) . . . . ? C6 Fe1 C9 C8 82.2(4) . . . . ? C3 Fe1 C9 C8 -54.4(8) . . . . ? C7 Fe1 C9 C8 37.9(3) . . . . ? C10 Fe1 C9 C8 121.2(5) . . . . ? C4 Fe1 C9 C10 152.7(5) . . . . ? C5 Fe1 C9 C10 110.3(6) . . . . ? C1 Fe1 C9 C10 70.4(5) . . . . ? C2 Fe1 C9 C10 45.7(12) . . . . ? C6 Fe1 C9 C10 -39.0(3) . . . . ? C3 Fe1 C9 C10 -175.6(6) . . . . ? C8 Fe1 C9 C10 -121.2(5) . . . . ? C7 Fe1 C9 C10 -83.3(3) . . . . ? C8 C9 C10 C6 0.8(6) . . . . ? Fe1 C9 C10 C6 59.3(3) . . . . ? C8 C9 C10 C11 -179.1(5) . . . . ? Fe1 C9 C10 C11 -120.6(5) . . . . ? C8 C9 C10 Fe1 -58.5(4) . . . . ? C7 C6 C10 C9 0.1(6) . . . . ? Fe1 C6 C10 C9 -59.5(3) . . . . ? C7 C6 C10 C11 180.0(5) . . . . ? Fe1 C6 C10 C11 120.3(5) . . . . ? C7 C6 C10 Fe1 59.7(4) . . . . ? C4 Fe1 C10 C9 -55.3(7) . . . . ? C5 Fe1 C10 C9 -86.9(5) . . . . ? C1 Fe1 C10 C9 -129.4(5) . . . . ? C2 Fe1 C10 C9 -167.4(5) . . . . ? C6 Fe1 C10 C9 117.3(5) . . . . ? C3 Fe1 C10 C9 170.7(13) . . . . ? C8 Fe1 C10 C9 36.3(3) . . . . ? C7 Fe1 C10 C9 79.6(4) . . . . ? C4 Fe1 C10 C6 -172.7(6) . . . . ? C5 Fe1 C10 C6 155.7(5) . . . . ? C1 Fe1 C10 C6 113.3(5) . . . . ? C2 Fe1 C10 C6 75.3(5) . . . . ? C3 Fe1 C10 C6 53.4(14) . . . . ? C8 Fe1 C10 C6 -81.0(4) . . . . ? C9 Fe1 C10 C6 -117.3(5) . . . . ? C7 Fe1 C10 C6 -37.7(3) . . . . ? C4 Fe1 C10 C11 66.4(8) . . . . ? C5 Fe1 C10 C11 34.8(7) . . . . ? C1 Fe1 C10 C11 -7.6(7) . . . . ? C2 Fe1 C10 C11 -45.6(7) . . . . ? C6 Fe1 C10 C11 -120.9(6) . . . . ? C3 Fe1 C10 C11 -67.6(15) . . . . ? C8 Fe1 C10 C11 158.1(6) . . . . ? C9 Fe1 C10 C11 121.7(6) . . . . ? C7 Fe1 C10 C11 -158.7(6) . . . . ? C9 C10 C11 C12 -4.2(8) . . . . ? C6 C10 C11 C12 175.9(5) . . . . ? Fe1 C10 C11 C12 -94.6(6) . . . . ? C9 C10 C11 C16 177.8(5) . . . . ? C6 C10 C11 C16 -2.0(8) . . . . ? Fe1 C10 C11 C16 87.4(6) . . . . ? C16 C11 C12 C13 -0.1(8) . . . . ? C10 C11 C12 C13 -178.2(5) . . . . ? C11 C12 C13 C14 -1.3(9) . . . . ? C12 C13 C14 C15 0.9(8) . . . . ? C12 C13 C14 N1 -179.7(5) . . . . ? C17 N1 C14 C15 -20.6(9) . . . . ? C17 N1 C14 C13 160.0(5) . . . . ? C13 C14 C15 C16 0.9(9) . . . . ? N1 C14 C15 C16 -178.5(5) . . . . ? C14 C15 C16 C11 -2.4(10) . . . . ? C12 C11 C16 C15 1.9(9) . . . . ? C10 C11 C16 C15 180.0(6) . . . . ? C14 N1 C17 N2 -178.7(5) . . . . ? C14 N1 C17 S1 0.9(8) . . . . ? C18 N2 C17 N1 -1.4(8) . . . . ? C18 N2 C17 S1 178.9(5) . . . . ? C17 N2 C18 O1 -2.6(10) . . . . ? C17 N2 C18 C19 177.4(5) . . . . ? C23 Fe2 C20 C24 37.3(6) . . . . ? C21 Fe2 C20 C24 120.1(9) . . . . ? C22 Fe2 C20 C24 80.3(7) . . . . ? C26 Fe2 C20 C24 -126.8(7) . . . . ? C28 Fe2 C20 C24 -47.2(10) . . . . ? C25 Fe2 C20 C24 -167.9(6) . . . . ? C27 Fe2 C20 C24 -84.1(8) . . . . ? C29 Fe2 C20 C24 154.3(11) . . . . ? C23 Fe2 C20 C21 -82.8(7) . . . . ? C22 Fe2 C20 C21 -39.7(6) . . . . ? C24 Fe2 C20 C21 -120.1(9) . . . . ? C26 Fe2 C20 C21 113.2(8) . . . . ? C28 Fe2 C20 C21 -167.3(7) . . . . ? C25 Fe2 C20 C21 72.1(8) . . . . ? C27 Fe2 C20 C21 155.9(7) . . . . ? C29 Fe2 C20 C21 34.2(16) . . . . ? C24 C20 C21 C22 0.9(10) . . . . ? Fe2 C20 C21 C22 61.0(6) . . . . ? C24 C20 C21 Fe2 -60.1(6) . . . . ? C23 Fe2 C21 C20 78.4(6) . . . . ? C22 Fe2 C21 C20 115.6(9) . . . . ? C24 Fe2 C21 C20 36.1(6) . . . . ? C26 Fe2 C21 C20 -85.8(7) . . . . ? C28 Fe2 C21 C20 158.9(11) . . . . ? C25 Fe2 C21 C20 -128.2(7) . . . . ? C27 Fe2 C21 C20 -52.2(11) . . . . ? C29 Fe2 C21 C20 -169.9(6) . . . . ? C23 Fe2 C21 C22 -37.2(6) . . . . ? C20 Fe2 C21 C22 -115.6(9) . . . . ? C24 Fe2 C21 C22 -79.5(6) . . . . ? C26 Fe2 C21 C22 158.6(7) . . . . ? C28 Fe2 C21 C22 43.2(16) . . . . ? C25 Fe2 C21 C22 116.2(8) . . . . ? C27 Fe2 C21 C22 -167.8(8) . . . . ? C29 Fe2 C21 C22 74.4(8) . . . . ? C20 C21 C22 C23 -1.1(11) . . . . ? Fe2 C21 C22 C23 59.8(7) . . . . ? C20 C21 C22 Fe2 -60.9(6) . . . . ? C20 Fe2 C22 C23 -78.7(6) . . . . ? C21 Fe2 C22 C23 -118.4(10) . . . . ? C24 Fe2 C22 C23 -36.1(6) . . . . ? C26 Fe2 C22 C23 -166.0(7) . . . . ? C28 Fe2 C22 C23 75.0(8) . . . . ? C25 Fe2 C22 C23 159.2(6) . . . . ? C27 Fe2 C22 C23 40.8(16) . . . . ? C29 Fe2 C22 C23 115.9(7) . . . . ? C23 Fe2 C22 C21 118.4(10) . . . . ? C20 Fe2 C22 C21 39.7(6) . . . . ? C24 Fe2 C22 C21 82.3(6) . . . . ? C26 Fe2 C22 C21 -47.5(12) . . . . ? C28 Fe2 C22 C21 -166.5(7) . . . . ? C25 Fe2 C22 C21 -82.3(8) . . . . ? C27 Fe2 C22 C21 159.3(11) . . . . ? C29 Fe2 C22 C21 -125.6(8) . . . . ? C21 C22 C23 C24 1.0(11) . . . . ? Fe2 C22 C23 C24 60.6(7) . . . . ? C21 C22 C23 Fe2 -59.6(7) . . . . ? C20 Fe2 C23 C24 -37.3(6) . . . . ? C21 Fe2 C23 C24 -82.0(7) . . . . ? C22 Fe2 C23 C24 -120.6(10) . . . . ? C26 Fe2 C23 C24 36.7(17) . . . . ? C28 Fe2 C23 C24 114.5(8) . . . . ? C25 Fe2 C23 C24 -166.1(7) . . . . ? C27 Fe2 C23 C24 72.2(8) . . . . ? C29 Fe2 C23 C24 157.6(7) . . . . ? C20 Fe2 C23 C22 83.3(7) . . . . ? C21 Fe2 C23 C22 38.6(7) . . . . ? C24 Fe2 C23 C22 120.6(10) . . . . ? C26 Fe2 C23 C22 157.3(12) . . . . ? C28 Fe2 C23 C22 -124.8(7) . . . . ? C25 Fe2 C23 C22 -45.5(11) . . . . ? C27 Fe2 C23 C22 -167.1(7) . . . . ? C29 Fe2 C23 C22 -81.8(8) . . . . ? C22 C23 C24 C20 -0.4(11) . . . . ? Fe2 C23 C24 C20 59.9(6) . . . . ? C22 C23 C24 Fe2 -60.3(7) . . . . ? C21 C20 C24 C23 -0.3(11) . . . . ? Fe2 C20 C24 C23 -59.7(6) . . . . ? C21 C20 C24 Fe2 59.4(6) . . . . ? C20 Fe2 C24 C23 118.7(10) . . . . ? C21 Fe2 C24 C23 81.0(7) . . . . ? C22 Fe2 C24 C23 36.5(7) . . . . ? C26 Fe2 C24 C23 -168.2(7) . . . . ? C28 Fe2 C24 C23 -83.6(8) . . . . ? C25 Fe2 C24 C23 157.2(12) . . . . ? C27 Fe2 C24 C23 -127.4(8) . . . . ? C29 Fe2 C24 C23 -47.3(11) . . . . ? C23 Fe2 C24 C20 -118.7(10) . . . . ? C21 Fe2 C24 C20 -37.8(6) . . . . ? C22 Fe2 C24 C20 -82.3(7) . . . . ? C26 Fe2 C24 C20 73.0(8) . . . . ? C28 Fe2 C24 C20 157.7(6) . . . . ? C25 Fe2 C24 C20 38.5(16) . . . . ? C27 Fe2 C24 C20 113.8(7) . . . . ? C29 Fe2 C24 C20 -166.0(7) . . . . ? C23 Fe2 C25 C26 -170.7(9) . . . . ? C20 Fe2 C25 C26 73.8(6) . . . . ? C21 Fe2 C25 C26 114.7(7) . . . . ? C22 Fe2 C25 C26 157.6(6) . . . . ? C24 Fe2 C25 C26 43.9(14) . . . . ? C28 Fe2 C25 C26 -81.7(4) . . . . ? C27 Fe2 C25 C26 -37.1(4) . . . . ? C29 Fe2 C25 C26 -119.6(6) . . . . ? C23 Fe2 C25 C29 -51.0(10) . . . . ? C20 Fe2 C25 C29 -166.5(5) . . . . ? C21 Fe2 C25 C29 -125.7(7) . . . . ? C22 Fe2 C25 C29 -82.7(6) . . . . ? C24 Fe2 C25 C29 163.6(12) . . . . ? C26 Fe2 C25 C29 119.6(6) . . . . ? C28 Fe2 C25 C29 38.0(3) . . . . ? C27 Fe2 C25 C29 82.5(4) . . . . ? C29 C25 C26 C27 0.7(8) . . . . ? Fe2 C25 C26 C27 60.2(5) . . . . ? C29 C25 C26 Fe2 -59.5(4) . . . . ? C23 Fe2 C26 C27 45.5(13) . . . . ? C20 Fe2 C26 C27 113.5(6) . . . . ? C21 Fe2 C26 C27 157.2(7) . . . . ? C22 Fe2 C26 C27 -169.1(8) . . . . ? C24 Fe2 C26 C27 73.9(6) . . . . ? C28 Fe2 C26 C27 -38.2(4) . . . . ? C25 Fe2 C26 C27 -119.6(6) . . . . ? C29 Fe2 C26 C27 -81.8(4) . . . . ? C23 Fe2 C26 C25 165.1(11) . . . . ? C20 Fe2 C26 C25 -126.9(6) . . . . ? C21 Fe2 C26 C25 -83.2(7) . . . . ? C22 Fe2 C26 C25 -49.5(9) . . . . ? C24 Fe2 C26 C25 -166.5(5) . . . . ? C28 Fe2 C26 C25 81.4(4) . . . . ? C27 Fe2 C26 C25 119.6(6) . . . . ? C29 Fe2 C26 C25 37.8(4) . . . . ? C25 C26 C27 C28 -1.1(8) . . . . ? Fe2 C26 C27 C28 58.8(5) . . . . ? C25 C26 C27 Fe2 -60.0(5) . . . . ? C23 Fe2 C27 C26 -165.8(6) . . . . ? C20 Fe2 C27 C26 -85.0(7) . . . . ? C21 Fe2 C27 C26 -48.5(10) . . . . ? C22 Fe2 C27 C26 162.4(12) . . . . ? C24 Fe2 C27 C26 -126.5(6) . . . . ? C28 Fe2 C27 C26 119.1(6) . . . . ? C25 Fe2 C27 C26 37.4(4) . . . . ? C29 Fe2 C27 C26 81.8(4) . . . . ? C23 Fe2 C27 C28 75.1(6) . . . . ? C20 Fe2 C27 C28 155.9(6) . . . . ? C21 Fe2 C27 C28 -167.6(8) . . . . ? C22 Fe2 C27 C28 43.3(15) . . . . ? C24 Fe2 C27 C28 114.4(6) . . . . ? C26 Fe2 C27 C28 -119.1(6) . . . . ? C25 Fe2 C27 C28 -81.7(4) . . . . ? C29 Fe2 C27 C28 -37.3(4) . . . . ? C26 C27 C28 C29 1.2(8) . . . . ? Fe2 C27 C28 C29 60.2(4) . . . . ? C26 C27 C28 Fe2 -59.0(5) . . . . ? C23 Fe2 C28 C29 114.4(6) . . . . ? C20 Fe2 C28 C29 -171.9(7) . . . . ? C21 Fe2 C28 C29 39.9(15) . . . . ? C22 Fe2 C28 C29 73.9(7) . . . . ? C24 Fe2 C28 C29 155.8(6) . . . . ? C26 Fe2 C28 C29 -82.2(4) . . . . ? C25 Fe2 C28 C29 -38.7(4) . . . . ? C27 Fe2 C28 C29 -119.4(6) . . . . ? C23 Fe2 C28 C27 -126.2(7) . . . . ? C20 Fe2 C28 C27 -52.5(9) . . . . ? C21 Fe2 C28 C27 159.3(12) . . . . ? C22 Fe2 C28 C27 -166.7(7) . . . . ? C24 Fe2 C28 C27 -84.8(7) . . . . ? C26 Fe2 C28 C27 37.2(4) . . . . ? C25 Fe2 C28 C27 80.7(5) . . . . ? C29 Fe2 C28 C27 119.4(6) . . . . ? C27 C28 C29 C25 -0.7(7) . . . . ? Fe2 C28 C29 C25 59.0(4) . . . . ? C27 C28 C29 C30 177.9(5) . . . . ? Fe2 C28 C29 C30 -122.4(6) . . . . ? C27 C28 C29 Fe2 -59.7(5) . . . . ? C26 C25 C29 C28 0.0(7) . . . . ? Fe2 C25 C29 C28 -59.1(4) . . . . ? C26 C25 C29 C30 -178.6(5) . . . . ? Fe2 C25 C29 C30 122.2(6) . . . . ? C26 C25 C29 Fe2 59.2(4) . . . . ? C23 Fe2 C29 C28 -84.6(7) . . . . ? C20 Fe2 C29 C28 165.3(11) . . . . ? C21 Fe2 C29 C28 -167.4(6) . . . . ? C22 Fe2 C29 C28 -125.9(7) . . . . ? C24 Fe2 C29 C28 -52.2(9) . . . . ? C26 Fe2 C29 C28 81.0(5) . . . . ? C25 Fe2 C29 C28 118.1(6) . . . . ? C27 Fe2 C29 C28 37.9(4) . . . . ? C23 Fe2 C29 C25 157.3(6) . . . . ? C20 Fe2 C29 C25 47.2(13) . . . . ? C21 Fe2 C29 C25 74.5(7) . . . . ? C22 Fe2 C29 C25 116.0(7) . . . . ? C24 Fe2 C29 C25 -170.4(7) . . . . ? C26 Fe2 C29 C25 -37.1(4) . . . . ? C28 Fe2 C29 C25 -118.1(6) . . . . ? C27 Fe2 C29 C25 -80.2(4) . . . . ? C23 Fe2 C29 C30 36.0(8) . . . . ? C20 Fe2 C29 C30 -74.2(14) . . . . ? C21 Fe2 C29 C30 -46.9(8) . . . . ? C22 Fe2 C29 C30 -5.3(8) . . . . ? C24 Fe2 C29 C30 68.3(10) . . . . ? C26 Fe2 C29 C30 -158.4(6) . . . . ? C28 Fe2 C29 C30 120.5(7) . . . . ? C25 Fe2 C29 C30 -121.4(7) . . . . ? C27 Fe2 C29 C30 158.5(6) . . . . ? C28 C29 C30 C35 -170.7(6) . . . . ? C25 C29 C30 C35 7.7(9) . . . . ? Fe2 C29 C30 C35 98.6(6) . . . . ? C28 C29 C30 C31 6.6(9) . . . . ? C25 C29 C30 C31 -175.1(5) . . . . ? Fe2 C29 C30 C31 -84.1(7) . . . . ? C35 C30 C31 C32 1.7(9) . . . . ? C29 C30 C31 C32 -175.7(5) . . . . ? C30 C31 C32 C33 0.1(9) . . . . ? C31 C32 C33 C34 -2.5(9) . . . . ? C31 C32 C33 N3 178.6(5) . . . . ? C36 N3 C33 C34 28.4(8) . . . . ? C36 N3 C33 C32 -152.8(5) . . . . ? C32 C33 C34 C35 3.2(8) . . . . ? N3 C33 C34 C35 -178.1(5) . . . . ? C31 C30 C35 C34 -1.0(8) . . . . ? C29 C30 C35 C34 176.4(5) . . . . ? C33 C34 C35 C30 -1.4(9) . . . . ? C33 N3 C36 N4 174.1(5) . . . . ? C33 N3 C36 S2 -3.7(8) . . . . ? C37 N4 C36 N3 -7.4(8) . . . . ? C37 N4 C36 S2 170.6(4) . . . . ? C36 N4 C37 O2 5.7(9) . . . . ? C36 N4 C37 C38 -175.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.291 _refine_diff_density_min -0.367 _refine_diff_density_rms 0.063 data_shelxl2 _database_code_depnum_ccdc_archive 'CCDC 889604' _iucr_compatibility_tag ? _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H20 Fe N2 O S' _chemical_formula_sum 'C24 H20 Fe N2 O S' _chemical_formula_weight 440.34 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.0296(4) _cell_length_b 31.5720(13) _cell_length_c 12.3030(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.412(2) _cell_angle_gamma 90.00 _cell_volume 4167.4(3) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.404 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824.0 _exptl_absorpt_coefficient_mu 0.841 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.809 _exptl_absorpt_correction_T_max 0.881 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41426 _diffrn_reflns_av_R_equivalents 0.0916 _diffrn_reflns_av_sigmaI/netI 0.1041 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 28.33 _reflns_number_total 10405 _reflns_number_gt 4460 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.7634P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10370 _refine_ls_number_parameters 515 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1672 _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.1430 _refine_ls_wR_factor_gt 0.1089 _refine_ls_goodness_of_fit_ref 0.966 _refine_ls_restrained_S_all 0.966 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 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 C1 C 0.5936(5) 0.27629(18) -0.0566(6) 0.1078(18) Uani 1 1 d . . . H1 H 0.5705 0.2987 -0.1061 0.129 Uiso 1 1 calc R . . C2 C 0.6717(5) 0.2446(2) -0.0672(4) 0.0987(16) Uani 1 1 d . . . H2 H 0.7120 0.2415 -0.1253 0.118 Uiso 1 1 calc R . . C3 C 0.6821(5) 0.21731(18) 0.0228(6) 0.1078(18) Uani 1 1 d . . . H3 H 0.7297 0.1927 0.0356 0.129 Uiso 1 1 calc R . . C4 C 0.6088(7) 0.2333(3) 0.0897(5) 0.139(3) Uani 1 1 d . . . H4 H 0.5980 0.2218 0.1564 0.167 Uiso 1 1 calc R . . C5 C 0.5543(6) 0.2700(3) 0.0386(7) 0.133(3) Uani 1 1 d . . . H5 H 0.4997 0.2874 0.0653 0.160 Uiso 1 1 calc R . . C6 C 0.3544(3) 0.18588(12) -0.0413(3) 0.0582(10) Uani 1 1 d . . . C7 C 0.4353(4) 0.16008(13) -0.0871(3) 0.0695(11) Uani 1 1 d . . . H7 H 0.4748 0.1355 -0.0551 0.083 Uiso 1 1 calc R . . C8 C 0.4455(4) 0.17816(15) -0.1901(3) 0.0781(13) Uani 1 1 d . . . H8 H 0.4929 0.1675 -0.2373 0.094 Uiso 1 1 calc R . . C9 C 0.3721(4) 0.21465(15) -0.2084(3) 0.0736(12) Uani 1 1 d . . . H9 H 0.3625 0.2325 -0.2699 0.088 Uiso 1 1 calc R . . C10 C 0.3151(3) 0.21979(14) -0.1180(3) 0.0645(11) Uani 1 1 d . . . H10 H 0.2612 0.2416 -0.1096 0.077 Uiso 1 1 calc R . . C11 C 0.3181(3) 0.17977(12) 0.0659(3) 0.0525(9) Uani 1 1 d . . . C12 C 0.3875(4) 0.15420(13) 0.1487(3) 0.0663(11) Uani 1 1 d . . . H12 H 0.4577 0.1406 0.1358 0.080 Uiso 1 1 calc R . . C13 C 0.3560(3) 0.14811(13) 0.2502(3) 0.0651(11) Uani 1 1 d . . . H13 H 0.4040 0.1305 0.3040 0.078 Uiso 1 1 calc R . . C14 C 0.2528(3) 0.16839(12) 0.2709(3) 0.0543(10) Uani 1 1 d . . . C15 C 0.1818(3) 0.19354(12) 0.1888(3) 0.0605(10) Uani 1 1 d . . . H15 H 0.1111 0.2069 0.2015 0.073 Uiso 1 1 calc R . . C16 C 0.2144(4) 0.19922(12) 0.0879(3) 0.0611(10) Uani 1 1 d . . . H16 H 0.1655 0.2165 0.0338 0.073 Uiso 1 1 calc R . . C17 C 0.2589(3) 0.14699(12) 0.4688(3) 0.0571(10) Uani 1 1 d . . . C18 C 0.0956(3) 0.18287(12) 0.5472(3) 0.0538(9) Uani 1 1 d . . . C19 C 0.0408(3) 0.18443(12) 0.6463(3) 0.0545(9) Uani 1 1 d . . . C20 C 0.0807(4) 0.16101(13) 0.7407(3) 0.0627(10) Uani 1 1 d . . . H20 H 0.1472 0.1425 0.7452 0.075 Uiso 1 1 calc R . . C21 C 0.0253(4) 0.16401(14) 0.8295(3) 0.0736(12) Uani 1 1 d . . . H21 H 0.0531 0.1472 0.8924 0.088 Uiso 1 1 calc R . . C22 C -0.0677(5) 0.1909(2) 0.8253(4) 0.123(2) Uani 1 1 d . . . H22 H -0.1053 0.1931 0.8854 0.148 Uiso 1 1 calc R . . C23 C -0.1084(6) 0.2153(3) 0.7322(5) 0.187(4) Uani 1 1 d . . . H23 H -0.1724 0.2347 0.7303 0.224 Uiso 1 1 calc R . . C24 C -0.0567(5) 0.2117(2) 0.6420(4) 0.124(2) Uani 1 1 d . . . H24 H -0.0874 0.2277 0.5781 0.149 Uiso 1 1 calc R . . C25 C 0.8664(3) 0.04931(12) 0.4808(3) 0.0546(9) Uani 1 1 d . . . C26 C 0.9673(3) 0.07714(13) 0.4854(3) 0.0639(11) Uani 1 1 d . . . H26 H 0.9921 0.0986 0.5377 0.077 Uiso 1 1 calc R . . C27 C 1.0244(4) 0.06696(15) 0.3973(4) 0.0756(13) Uani 1 1 d . . . H27 H 1.0925 0.0808 0.3811 0.091 Uiso 1 1 calc R . . C28 C 0.9621(4) 0.03302(14) 0.3394(4) 0.0757(13) Uani 1 1 d . . . H28 H 0.9809 0.0199 0.2776 0.091 Uiso 1 1 calc R . . C29 C 0.8645(4) 0.02170(13) 0.3905(3) 0.0682(11) Uani 1 1 d . . . H29 H 0.8083 -0.0003 0.3682 0.082 Uiso 1 1 calc R . . C30 C 0.7770(3) 0.05022(12) 0.5536(3) 0.0538(9) Uani 1 1 d . . . C31 C 0.7033(3) 0.01585(13) 0.5621(3) 0.0651(11) Uani 1 1 d . . . H31 H 0.7140 -0.0093 0.5261 0.078 Uiso 1 1 calc R . . C32 C 0.6128(3) 0.01822(14) 0.6239(3) 0.0678(11) Uani 1 1 d . . . H32 H 0.5628 -0.0051 0.6280 0.081 Uiso 1 1 calc R . . C33 C 0.5972(3) 0.05469(14) 0.6785(3) 0.0546(10) Uani 1 1 d . . . C34 C 0.6719(3) 0.08851(14) 0.6749(3) 0.0672(11) Uani 1 1 d . . . H34 H 0.6631 0.1131 0.7141 0.081 Uiso 1 1 calc R . . C35 C 0.7619(3) 0.08627(13) 0.6124(3) 0.0661(11) Uani 1 1 d . . . H35 H 0.8130 0.1096 0.6101 0.079 Uiso 1 1 calc R . . C36 C 0.5033(3) 0.04237(13) 0.8355(3) 0.0580(10) Uani 1 1 d . . . C37 C 0.2835(3) 0.06333(12) 0.8256(3) 0.0521(9) Uani 1 1 d . . . C38 C 0.1859(4) 0.06212(12) 0.8915(3) 0.0563(10) Uani 1 1 d . . . C39 C 0.2142(4) 0.06690(13) 1.0059(3) 0.0719(12) Uani 1 1 d . . . H39 H 0.2963 0.0709 1.0449 0.086 Uiso 1 1 calc R . . C40 C 0.1184(5) 0.06570(15) 1.0625(4) 0.0955(16) Uani 1 1 d . . . H40 H 0.1353 0.0697 1.1395 0.115 Uiso 1 1 calc R . . C41 C -0.0015(5) 0.05854(17) 1.0027(6) 0.1040(18) Uani 1 1 d . . . H41 H -0.0650 0.0569 1.0408 0.125 Uiso 1 1 calc R . . C42 C -0.0305(4) 0.05378(15) 0.8905(5) 0.0922(15) Uani 1 1 d . . . H42 H -0.1124 0.0488 0.8522 0.111 Uiso 1 1 calc R . . C43 C 0.0633(4) 0.05646(12) 0.8337(4) 0.0681(11) Uani 1 1 d . . . H43 H 0.0442 0.0545 0.7562 0.082 Uiso 1 1 calc R . . C44 C 0.6883(5) 0.1170(2) 0.3237(4) 0.115(2) Uani 1 1 d G . . H44 H 0.6429 0.1191 0.3785 0.138 Uiso 1 1 calc R . . C45 C 0.7867(6) 0.14237(13) 0.3145(5) 0.131(2) Uani 1 1 d G . . H45 H 0.8196 0.1646 0.3620 0.157 Uiso 1 1 calc R . . C46 C 0.8279(4) 0.1292(2) 0.2230(6) 0.170(4) Uani 1 1 d G . . H46 H 0.8936 0.1409 0.1975 0.204 Uiso 1 1 calc R . . C47 C 0.7550(7) 0.0957(2) 0.1756(3) 0.158(4) Uani 1 1 d G . . H47 H 0.7627 0.0807 0.1124 0.189 Uiso 1 1 calc R . . C48 C 0.6687(4) 0.08818(16) 0.2378(6) 0.131(2) Uani 1 1 d G . . H48 H 0.6077 0.0672 0.2242 0.157 Uiso 1 1 calc R . . Fe1 Fe 0.50370(5) 0.220009(18) -0.06240(4) 0.05860(18) Uani 1 1 d . . . Fe2 Fe 0.84278(5) 0.082259(19) 0.33580(5) 0.0653(2) Uani 1 1 d . . . N1 N 0.2138(3) 0.16697(10) 0.3724(2) 0.0602(9) Uani 1 1 d . . . H1A H 0.1484 0.1819 0.3719 0.072 Uiso 1 1 calc R . . N2 N 0.1930(3) 0.15554(10) 0.5510(2) 0.0575(8) Uani 1 1 d . . . H2A H 0.2171 0.1417 0.6124 0.069 Uiso 1 1 calc R . . N3 N 0.4972(3) 0.05770(10) 0.7353(2) 0.0621(9) Uani 1 1 d . . . H3A H 0.4297 0.0703 0.7017 0.074 Uiso 1 1 calc R . . N4 N 0.3959(2) 0.04578(10) 0.8764(2) 0.0555(8) Uani 1 1 d . . . H4A H 0.4009 0.0355 0.9420 0.067 Uiso 1 1 calc R . . O1 O 0.0545(3) 0.20512(9) 0.4651(2) 0.0767(8) Uani 1 1 d . . . O2 O 0.2629(2) 0.07835(8) 0.7318(2) 0.0629(7) Uani 1 1 d . . . S1 S 0.37910(10) 0.11451(4) 0.50056(9) 0.0868(4) Uani 1 1 d . . . S2 S 0.62886(10) 0.01984(5) 0.91313(10) 0.1004(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.083(4) 0.080(4) 0.153(6) 0.021(4) 0.013(4) -0.019(3) C2 0.073(3) 0.129(5) 0.105(4) 0.007(4) 0.044(3) -0.010(3) C3 0.080(4) 0.092(4) 0.135(5) 0.023(4) -0.010(4) -0.001(3) C4 0.136(6) 0.215(9) 0.057(3) 0.004(5) 0.002(4) -0.107(6) C5 0.105(5) 0.157(7) 0.154(7) -0.087(5) 0.062(5) -0.056(5) C6 0.061(2) 0.062(3) 0.050(2) 0.000(2) 0.0084(19) -0.009(2) C7 0.091(3) 0.058(3) 0.063(2) -0.003(2) 0.025(2) 0.001(2) C8 0.101(3) 0.083(3) 0.055(3) -0.010(2) 0.027(2) -0.001(3) C9 0.083(3) 0.092(4) 0.047(2) 0.011(2) 0.018(2) -0.006(3) C10 0.062(2) 0.078(3) 0.052(2) 0.012(2) 0.011(2) -0.001(2) C11 0.053(2) 0.052(2) 0.051(2) 0.0073(19) 0.0103(19) -0.006(2) C12 0.063(3) 0.075(3) 0.066(3) 0.013(2) 0.024(2) 0.009(2) C13 0.061(2) 0.078(3) 0.057(2) 0.020(2) 0.014(2) 0.008(2) C14 0.049(2) 0.061(3) 0.052(2) 0.008(2) 0.0103(19) -0.006(2) C15 0.057(2) 0.068(3) 0.056(2) 0.011(2) 0.012(2) 0.011(2) C16 0.068(3) 0.063(3) 0.050(2) 0.0074(19) 0.007(2) 0.008(2) C17 0.051(2) 0.069(3) 0.052(2) 0.009(2) 0.0151(19) -0.004(2) C18 0.054(2) 0.050(2) 0.055(2) 0.004(2) 0.0076(19) -0.002(2) C19 0.052(2) 0.057(3) 0.052(2) 0.000(2) 0.0067(19) 0.006(2) C20 0.061(2) 0.068(3) 0.062(2) 0.003(2) 0.019(2) 0.014(2) C21 0.073(3) 0.090(3) 0.058(3) -0.001(2) 0.015(2) 0.013(3) C22 0.104(4) 0.202(7) 0.071(3) 0.019(4) 0.038(3) 0.080(4) C23 0.153(6) 0.319(11) 0.105(5) 0.066(6) 0.064(4) 0.166(7) C24 0.108(4) 0.193(6) 0.078(3) 0.037(4) 0.033(3) 0.090(4) C25 0.049(2) 0.056(3) 0.062(2) 0.001(2) 0.0207(18) 0.005(2) C26 0.053(2) 0.072(3) 0.070(3) -0.007(2) 0.019(2) -0.005(2) C27 0.062(3) 0.083(3) 0.094(3) 0.007(3) 0.041(2) 0.009(2) C28 0.086(3) 0.066(3) 0.089(3) 0.000(3) 0.050(3) 0.019(3) C29 0.075(3) 0.055(3) 0.084(3) -0.005(2) 0.037(2) 0.007(2) C30 0.047(2) 0.060(3) 0.055(2) 0.005(2) 0.0147(18) 0.004(2) C31 0.068(3) 0.056(3) 0.079(3) 0.001(2) 0.033(2) 0.001(2) C32 0.059(2) 0.072(3) 0.080(3) 0.010(2) 0.031(2) -0.009(2) C33 0.044(2) 0.071(3) 0.052(2) 0.016(2) 0.0180(18) 0.012(2) C34 0.066(3) 0.074(3) 0.069(3) -0.009(2) 0.031(2) -0.002(2) C35 0.063(3) 0.067(3) 0.077(3) -0.013(2) 0.033(2) -0.014(2) C36 0.047(2) 0.076(3) 0.055(2) 0.014(2) 0.0179(18) 0.004(2) C37 0.050(2) 0.052(2) 0.057(2) -0.002(2) 0.018(2) -0.0012(19) C38 0.057(2) 0.053(2) 0.064(3) 0.004(2) 0.025(2) 0.004(2) C39 0.073(3) 0.082(3) 0.068(3) -0.001(2) 0.031(2) 0.010(2) C40 0.117(4) 0.103(4) 0.083(3) 0.012(3) 0.056(3) 0.021(4) C41 0.094(4) 0.109(4) 0.134(5) 0.021(4) 0.077(4) 0.021(3) C42 0.071(3) 0.092(4) 0.127(4) 0.015(3) 0.050(3) 0.003(3) C43 0.058(3) 0.065(3) 0.086(3) 0.004(2) 0.027(2) 0.001(2) C44 0.100(4) 0.151(6) 0.100(5) 0.034(4) 0.034(4) 0.075(4) C45 0.158(7) 0.073(4) 0.147(7) 0.016(4) 0.006(5) 0.049(5) C46 0.169(7) 0.198(9) 0.170(8) 0.130(7) 0.094(7) 0.095(7) C47 0.171(8) 0.231(10) 0.073(4) 0.013(5) 0.031(5) 0.106(7) C48 0.098(5) 0.155(6) 0.122(5) 0.000(5) -0.012(4) 0.045(4) Fe1 0.0632(4) 0.0631(4) 0.0530(3) 0.0032(3) 0.0206(3) -0.0018(3) Fe2 0.0690(4) 0.0681(4) 0.0655(4) 0.0049(3) 0.0293(3) 0.0189(3) N1 0.0552(19) 0.074(2) 0.0547(19) 0.0157(17) 0.0193(16) 0.0091(16) N2 0.0497(18) 0.073(2) 0.0515(18) 0.0138(16) 0.0144(15) 0.0105(17) N3 0.0472(17) 0.089(3) 0.0544(18) 0.0253(17) 0.0199(15) 0.0207(17) N4 0.0435(17) 0.077(2) 0.0492(17) 0.0168(16) 0.0177(14) 0.0079(16) O1 0.086(2) 0.076(2) 0.0715(18) 0.0247(16) 0.0253(16) 0.0241(16) O2 0.0542(15) 0.080(2) 0.0580(16) 0.0199(14) 0.0200(13) 0.0137(14) S1 0.0766(7) 0.1225(11) 0.0699(7) 0.0407(7) 0.0344(6) 0.0394(7) S2 0.0517(6) 0.1683(14) 0.0865(8) 0.0673(9) 0.0266(6) 0.0230(8) _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 C1 C2 1.347(7) . ? C1 C5 1.354(8) . ? C1 Fe1 2.028(5) . ? C1 H1 0.9300 . ? C2 C3 1.386(7) . ? C2 Fe1 2.022(4) . ? C2 H2 0.9300 . ? C3 C4 1.376(8) . ? C3 Fe1 2.005(5) . ? C3 H3 0.9300 . ? C4 C5 1.387(9) . ? C4 Fe1 2.004(5) . ? C4 H4 0.9300 . ? C5 Fe1 2.007(6) . ? C5 H5 0.9300 . ? C6 C7 1.418(5) . ? C6 C10 1.426(5) . ? C6 C11 1.477(5) . ? C6 Fe1 2.034(4) . ? C7 C8 1.417(5) . ? C7 Fe1 2.034(4) . ? C7 H7 0.9300 . ? C8 C9 1.396(6) . ? C8 Fe1 2.039(4) . ? C8 H8 0.9300 . ? C9 C10 1.408(5) . ? C9 Fe1 2.038(4) . ? C9 H9 0.9300 . ? C10 Fe1 2.033(4) . ? C10 H10 0.9300 . ? C11 C16 1.379(5) . ? C11 C12 1.384(5) . ? C12 C13 1.385(5) . ? C12 H12 0.9300 . ? C13 C14 1.379(5) . ? C13 H13 0.9300 . ? C14 C15 1.377(5) . ? C14 N1 1.413(4) . ? C15 C16 1.383(5) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 N1 1.334(4) . ? C17 N2 1.401(4) . ? C17 S1 1.650(4) . ? C18 O1 1.228(4) . ? C18 N2 1.370(4) . ? C18 C19 1.482(5) . ? C19 C20 1.361(5) . ? C19 C24 1.369(5) . ? C20 C21 1.373(5) . ? C20 H20 0.9300 . ? C21 C22 1.323(6) . ? C21 H21 0.9300 . ? C22 C23 1.368(7) . ? C22 H22 0.9300 . ? C23 C24 1.365(6) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C29 1.408(5) . ? C25 C26 1.409(5) . ? C25 C30 1.479(4) . ? C25 Fe2 2.029(4) . ? C26 C27 1.411(5) . ? C26 Fe2 2.032(4) . ? C26 H26 0.9300 . ? C27 C28 1.379(6) . ? C27 Fe2 2.029(4) . ? C27 H27 0.9300 . ? C28 C29 1.413(5) . ? C28 Fe2 2.031(4) . ? C28 H28 0.9300 . ? C29 Fe2 2.023(4) . ? C29 H29 0.9300 . ? C30 C31 1.374(5) . ? C30 C35 1.379(5) . ? C31 C32 1.389(5) . ? C31 H31 0.9300 . ? C32 C33 1.364(5) . ? C32 H32 0.9300 . ? C33 C34 1.356(5) . ? C33 N3 1.440(4) . ? C34 C35 1.392(5) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 N3 1.312(4) . ? C36 N4 1.394(4) . ? C36 S2 1.650(4) . ? C37 O2 1.220(4) . ? C37 N4 1.369(4) . ? C37 C38 1.490(5) . ? C38 C39 1.377(5) . ? C38 C43 1.385(5) . ? C39 C40 1.395(5) . ? C39 H39 0.9300 . ? C40 C41 1.375(7) . ? C40 H40 0.9300 . ? C41 C42 1.351(7) . ? C41 H41 0.9300 . ? C42 C43 1.379(5) . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C44 C48 1.374(3) . ? C44 C45 1.374(3) . ? C44 Fe2 2.004(3) . ? C44 H44 0.9300 . ? C45 C46 1.374(3) . ? C45 Fe2 1.994(4) . ? C45 H45 0.9300 . ? C46 C47 1.374(3) . ? C46 Fe2 2.011(4) . ? C46 H46 0.9300 . ? C47 C48 1.374(3) . ? C47 Fe2 2.029(4) . ? C47 H47 0.9300 . ? C48 Fe2 2.025(4) . ? C48 H48 0.9300 . ? N1 H1A 0.8600 . ? N2 H2A 0.8600 . ? N3 H3A 0.8600 . ? N4 H4A 0.8600 . ? 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 C1 C5 108.4(6) . . ? C2 C1 Fe1 70.3(3) . . ? C5 C1 Fe1 69.5(3) . . ? C2 C1 H1 125.8 . . ? C5 C1 H1 125.8 . . ? Fe1 C1 H1 125.9 . . ? C1 C2 C3 108.7(5) . . ? C1 C2 Fe1 70.8(3) . . ? C3 C2 Fe1 69.2(3) . . ? C1 C2 H2 125.7 . . ? C3 C2 H2 125.7 . . ? Fe1 C2 H2 125.9 . . ? C4 C3 C2 107.4(6) . . ? C4 C3 Fe1 69.9(3) . . ? C2 C3 Fe1 70.5(3) . . ? C4 C3 H3 126.3 . . ? C2 C3 H3 126.3 . . ? Fe1 C3 H3 124.8 . . ? C3 C4 C5 106.8(6) . . ? C3 C4 Fe1 69.9(3) . . ? C5 C4 Fe1 69.9(4) . . ? C3 C4 H4 126.6 . . ? C5 C4 H4 126.6 . . ? Fe1 C4 H4 125.2 . . ? C1 C5 C4 108.8(6) . . ? C1 C5 Fe1 71.2(3) . . ? C4 C5 Fe1 69.7(4) . . ? C1 C5 H5 125.6 . . ? C4 C5 H5 125.6 . . ? Fe1 C5 H5 125.1 . . ? C7 C6 C10 106.9(3) . . ? C7 C6 C11 127.3(4) . . ? C10 C6 C11 125.8(4) . . ? C7 C6 Fe1 69.6(2) . . ? C10 C6 Fe1 69.4(2) . . ? C11 C6 Fe1 125.3(3) . . ? C8 C7 C6 108.1(4) . . ? C8 C7 Fe1 69.8(2) . . ? C6 C7 Fe1 69.6(2) . . ? C8 C7 H7 125.9 . . ? C6 C7 H7 125.9 . . ? Fe1 C7 H7 126.2 . . ? C9 C8 C7 108.3(4) . . ? C9 C8 Fe1 69.9(2) . . ? C7 C8 Fe1 69.4(2) . . ? C9 C8 H8 125.9 . . ? C7 C8 H8 125.9 . . ? Fe1 C8 H8 126.4 . . ? C8 C9 C10 108.4(4) . . ? C8 C9 Fe1 70.0(2) . . ? C10 C9 Fe1 69.6(2) . . ? C8 C9 H9 125.8 . . ? C10 C9 H9 125.8 . . ? Fe1 C9 H9 126.2 . . ? C9 C10 C6 108.2(4) . . ? C9 C10 Fe1 69.9(2) . . ? C6 C10 Fe1 69.5(2) . . ? C9 C10 H10 125.9 . . ? C6 C10 H10 125.9 . . ? Fe1 C10 H10 126.2 . . ? C16 C11 C12 117.2(3) . . ? C16 C11 C6 121.7(3) . . ? C12 C11 C6 121.1(3) . . ? C11 C12 C13 122.2(4) . . ? C11 C12 H12 118.9 . . ? C13 C12 H12 118.9 . . ? C14 C13 C12 119.5(4) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C15 C14 C13 119.1(3) . . ? C15 C14 N1 115.3(3) . . ? C13 C14 N1 125.6(3) . . ? C14 C15 C16 120.7(4) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C11 C16 C15 121.3(4) . . ? C11 C16 H16 119.4 . . ? C15 C16 H16 119.4 . . ? N1 C17 N2 113.7(3) . . ? N1 C17 S1 128.2(3) . . ? N2 C17 S1 118.1(3) . . ? O1 C18 N2 121.7(3) . . ? O1 C18 C19 121.0(3) . . ? N2 C18 C19 117.3(3) . . ? C20 C19 C24 118.0(4) . . ? C20 C19 C18 124.9(3) . . ? C24 C19 C18 117.1(4) . . ? C19 C20 C21 121.8(4) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C22 C21 C20 119.8(4) . . ? C22 C21 H21 120.1 . . ? C20 C21 H21 120.1 . . ? C21 C22 C23 119.7(4) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C24 C23 C22 121.0(5) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C19 119.6(5) . . ? C23 C24 H24 120.2 . . ? C19 C24 H24 120.2 . . ? C29 C25 C26 106.6(3) . . ? C29 C25 C30 126.8(3) . . ? C26 C25 C30 126.5(3) . . ? C29 C25 Fe2 69.4(2) . . ? C26 C25 Fe2 69.8(2) . . ? C30 C25 Fe2 123.7(2) . . ? C25 C26 C27 108.4(4) . . ? C25 C26 Fe2 69.6(2) . . ? C27 C26 Fe2 69.6(2) . . ? C25 C26 H26 125.8 . . ? C27 C26 H26 125.8 . . ? Fe2 C26 H26 126.7 . . ? C28 C27 C26 108.4(4) . . ? C28 C27 Fe2 70.2(2) . . ? C26 C27 Fe2 69.8(2) . . ? C28 C27 H27 125.8 . . ? C26 C27 H27 125.8 . . ? Fe2 C27 H27 125.8 . . ? C27 C28 C29 107.9(4) . . ? C27 C28 Fe2 70.1(2) . . ? C29 C28 Fe2 69.3(2) . . ? C27 C28 H28 126.1 . . ? C29 C28 H28 126.1 . . ? Fe2 C28 H28 126.1 . . ? C25 C29 C28 108.7(4) . . ? C25 C29 Fe2 69.9(2) . . ? C28 C29 Fe2 69.9(2) . . ? C25 C29 H29 125.6 . . ? C28 C29 H29 125.6 . . ? Fe2 C29 H29 126.2 . . ? C31 C30 C35 117.8(3) . . ? C31 C30 C25 121.3(3) . . ? C35 C30 C25 120.8(3) . . ? C30 C31 C32 120.7(4) . . ? C30 C31 H31 119.6 . . ? C32 C31 H31 119.6 . . ? C33 C32 C31 120.2(4) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C34 C33 C32 120.1(3) . . ? C34 C33 N3 120.2(4) . . ? C32 C33 N3 119.6(4) . . ? C33 C34 C35 119.6(4) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C30 C35 C34 121.3(4) . . ? C30 C35 H35 119.3 . . ? C34 C35 H35 119.3 . . ? N3 C36 N4 116.6(3) . . ? N3 C36 S2 123.8(3) . . ? N4 C36 S2 119.6(3) . . ? O2 C37 N4 122.6(3) . . ? O2 C37 C38 121.7(3) . . ? N4 C37 C38 115.7(3) . . ? C39 C38 C43 120.1(3) . . ? C39 C38 C37 122.1(4) . . ? C43 C38 C37 117.8(3) . . ? C38 C39 C40 119.3(4) . . ? C38 C39 H39 120.3 . . ? C40 C39 H39 120.3 . . ? C41 C40 C39 118.9(5) . . ? C41 C40 H40 120.6 . . ? C39 C40 H40 120.6 . . ? C42 C41 C40 122.4(4) . . ? C42 C41 H41 118.8 . . ? C40 C41 H41 118.8 . . ? C41 C42 C43 118.9(5) . . ? C41 C42 H42 120.6 . . ? C43 C42 H42 120.6 . . ? C42 C43 C38 120.4(4) . . ? C42 C43 H43 119.8 . . ? C38 C43 H43 119.8 . . ? C48 C44 C45 108.0 . . ? C48 C44 Fe2 70.91(16) . . ? C45 C44 Fe2 69.55(16) . . ? C48 C44 H44 126.0 . . ? C45 C44 H44 126.0 . . ? Fe2 C44 H44 125.1 . . ? C46 C45 C44 108.0 . . ? C46 C45 Fe2 70.57(15) . . ? C44 C45 Fe2 70.26(16) . . ? C46 C45 H45 126.0 . . ? C44 C45 H45 126.0 . . ? Fe2 C45 H45 124.8 . . ? C47 C46 C45 108.0 . . ? C47 C46 Fe2 70.86(17) . . ? C45 C46 Fe2 69.31(15) . . ? C47 C46 H46 126.0 . . ? C45 C46 H46 126.0 . . ? Fe2 C46 H46 125.4 . . ? C46 C47 C48 108.0 . . ? C46 C47 Fe2 69.39(16) . . ? C48 C47 Fe2 70.03(15) . . ? C46 C47 H47 126.0 . . ? C48 C47 H47 126.0 . . ? Fe2 C47 H47 126.2 . . ? C47 C48 C44 108.0 . . ? C47 C48 Fe2 70.36(14) . . ? C44 C48 Fe2 69.22(15) . . ? C47 C48 H48 126.0 . . ? C44 C48 H48 126.0 . . ? Fe2 C48 H48 126.0 . . ? C4 Fe1 C3 40.2(2) . . ? C4 Fe1 C5 40.5(3) . . ? C3 Fe1 C5 67.1(3) . . ? C4 Fe1 C2 67.1(2) . . ? C3 Fe1 C2 40.3(2) . . ? C5 Fe1 C2 65.9(2) . . ? C4 Fe1 C1 67.1(3) . . ? C3 Fe1 C1 66.8(2) . . ? C5 Fe1 C1 39.2(2) . . ? C2 Fe1 C1 38.9(2) . . ? C4 Fe1 C10 129.8(3) . . ? C3 Fe1 C10 168.2(2) . . ? C5 Fe1 C10 109.1(2) . . ? C2 Fe1 C10 149.8(2) . . ? C1 Fe1 C10 117.9(2) . . ? C4 Fe1 C7 116.7(3) . . ? C3 Fe1 C7 108.9(2) . . ? C5 Fe1 C7 149.9(3) . . ? C2 Fe1 C7 131.6(2) . . ? C1 Fe1 C7 169.1(2) . . ? C10 Fe1 C7 68.36(17) . . ? C4 Fe1 C6 107.6(2) . . ? C3 Fe1 C6 129.5(2) . . ? C5 Fe1 C6 117.0(2) . . ? C2 Fe1 C6 168.9(2) . . ? C1 Fe1 C6 149.7(2) . . ? C10 Fe1 C6 41.04(14) . . ? C7 Fe1 C6 40.79(14) . . ? C4 Fe1 C9 168.5(3) . . ? C3 Fe1 C9 150.4(3) . . ? C5 Fe1 C9 130.6(3) . . ? C2 Fe1 C9 118.45(19) . . ? C1 Fe1 C9 110.3(2) . . ? C10 Fe1 C9 40.48(14) . . ? C7 Fe1 C9 68.10(17) . . ? C6 Fe1 C9 68.66(15) . . ? C4 Fe1 C8 150.0(4) . . ? C3 Fe1 C8 118.1(2) . . ? C5 Fe1 C8 168.4(3) . . ? C2 Fe1 C8 110.7(2) . . ? C1 Fe1 C8 131.2(2) . . ? C10 Fe1 C8 67.91(17) . . ? C7 Fe1 C8 40.73(15) . . ? C6 Fe1 C8 68.61(15) . . ? C9 Fe1 C8 40.05(16) . . ? C45 Fe2 C44 40.19(8) . . ? C45 Fe2 C46 40.12(9) . . ? C44 Fe2 C46 67.25(13) . . ? C45 Fe2 C29 162.2(3) . . ? C44 Fe2 C29 125.1(2) . . ? C46 Fe2 C29 155.6(3) . . ? C45 Fe2 C48 67.14(13) . . ? C44 Fe2 C48 39.87(9) . . ? C46 Fe2 C48 66.84(13) . . ? C29 Fe2 C48 107.94(18) . . ? C45 Fe2 C27 121.7(2) . . ? C44 Fe2 C27 155.2(3) . . ? C46 Fe2 C27 110.39(18) . . ? C29 Fe2 C27 67.69(17) . . ? C48 Fe2 C27 164.1(3) . . ? C45 Fe2 C25 125.2(2) . . ? C44 Fe2 C25 106.25(15) . . ? C46 Fe2 C25 163.4(3) . . ? C29 Fe2 C25 40.68(14) . . ? C48 Fe2 C25 118.8(2) . . ? C27 Fe2 C25 68.63(15) . . ? C45 Fe2 C47 67.06(13) . . ? C44 Fe2 C47 66.89(13) . . ? C46 Fe2 C47 39.76(8) . . ? C29 Fe2 C47 120.9(2) . . ? C48 Fe2 C47 39.61(9) . . ? C27 Fe2 C47 128.3(2) . . ? C25 Fe2 C47 153.7(3) . . ? C45 Fe2 C28 155.7(3) . . ? C44 Fe2 C28 163.1(3) . . ? C46 Fe2 C28 121.8(2) . . ? C29 Fe2 C28 40.80(14) . . ? C48 Fe2 C28 127.1(2) . . ? C27 Fe2 C28 39.72(16) . . ? C25 Fe2 C28 68.77(15) . . ? C47 Fe2 C28 109.98(17) . . ? C45 Fe2 C26 108.58(18) . . ? C44 Fe2 C26 119.7(2) . . ? C46 Fe2 C26 127.9(3) . . ? C29 Fe2 C26 67.69(16) . . ? C48 Fe2 C26 153.5(3) . . ? C27 Fe2 C26 40.66(15) . . ? C25 Fe2 C26 40.60(14) . . ? C47 Fe2 C26 165.2(3) . . ? C28 Fe2 C26 67.71(17) . . ? C17 N1 C14 132.4(3) . . ? C17 N1 H1A 113.8 . . ? C14 N1 H1A 113.8 . . ? C18 N2 C17 129.1(3) . . ? C18 N2 H2A 115.5 . . ? C17 N2 H2A 115.5 . . ? C36 N3 C33 123.6(3) . . ? C36 N3 H3A 118.2 . . ? C33 N3 H3A 118.2 . . ? C37 N4 C36 128.5(3) . . ? C37 N4 H4A 115.8 . . ? C36 N4 H4A 115.8 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.344 _refine_diff_density_min -0.280 _refine_diff_density_rms 0.052