# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _publ_contact_author_email JEAN-RENE.HAMON@UNIV-RENNES1.FR _publ_contact_author_name 'Dr Jean-Rene Hamon' _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _publ_contact_author_address ; Institut de Chimie UMR 6509 CNRS - Universite de Rennes 1 Campus de Beaulieu RENNES 35042 FRANCE ; _publ_section_title ; Preparation, characterization, electrochemical and X-ray structural studies of new conjugated 1,1'-ferrocenediyl-ended [CpFe-Arylhydrazone]+ salts ; loop_ _publ_author_name J.-R.Hamon 'D. Carrillo' 'M. Fuentealba' 'C. Manzur' 'Jose A. Mata' 'Lorena Millan' ; C.Zuniga ; data_toto _database_code_CSD 188753 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H31 F6 Fe2 N2 P' _chemical_formula_weight 700.26 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 10.612(3) _cell_length_b 11.147(3) _cell_length_c 13.521(4) _cell_angle_alpha 85.155(7) _cell_angle_beta 74.476(7) _cell_angle_gamma 77.999(7) _cell_volume 1506.8(8) _cell_formula_units_Z 2 _cell_measurement_temperature 566(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prism _exptl_crystal_colour red _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.543 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 716 _exptl_absorpt_coefficient_mu 1.079 _exptl_absorpt_correction_type 'Bruker SADABS' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 566(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 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8369 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_sigmaI/netI 0.0655 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 24.71 _reflns_number_total 5129 _reflns_number_gt 3754 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.4197P] 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 5129 _refine_ls_number_parameters 388 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0949 _refine_ls_R_factor_gt 0.0651 _refine_ls_wR_factor_ref 0.1271 _refine_ls_wR_factor_gt 0.1192 _refine_ls_goodness_of_fit_ref 1.174 _refine_ls_restrained_S_all 1.174 _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 0.28819(7) 0.22410(6) 0.89596(5) 0.0344(2) Uani 1 1 d . . . N1 N 0.3752(4) -0.0333(4) 0.7702(3) 0.0491(11) Uani 1 1 d . . . H1 H 0.3133 -0.0750 0.7787 0.059 Uiso 1 1 calc R . . P1 P 0.22162(15) 0.73433(13) 0.01503(12) 0.0553(4) Uani 1 1 d . . . F1 F 0.1898(4) 0.7663(4) -0.0929(3) 0.1023(13) Uani 1 1 d . . . C1 C 0.305(2) 0.3138(11) 1.0126(8) 0.161(8) Uani 1 1 d . . . H1A H 0.3365 0.3869 1.0034 0.193 Uiso 1 1 calc R . . Fe2 Fe 0.74135(7) -0.38813(6) 0.61567(5) 0.0367(2) Uani 1 1 d . . . N2 N 0.5066(4) -0.0934(4) 0.7532(3) 0.0445(10) Uani 1 1 d . . . F2 F 0.1319(4) 0.6331(3) 0.0365(3) 0.1016(14) Uani 1 1 d . . . C2 C 0.3783(7) 0.2011(13) 1.0120(5) 0.105(3) Uani 1 1 d . . . H2 H 0.4701 0.1809 1.0030 0.126 Uiso 1 1 calc R . . F3 F 0.2571(5) 0.7017(4) 0.1217(3) 0.1177(16) Uani 1 1 d . . . C3 C 0.2957(14) 0.1229(6) 1.0266(5) 0.096(3) Uani 1 1 d . . . H3 H 0.3187 0.0378 1.0296 0.116 Uiso 1 1 calc R . . F4 F 0.3115(4) 0.8342(3) -0.0081(3) 0.0943(13) Uani 1 1 d . . . C4 C 0.1725(12) 0.1902(19) 1.0364(6) 0.159(7) Uani 1 1 d . . . H4 H 0.0934 0.1617 1.0471 0.191 Uiso 1 1 calc R . . F5 F 0.3473(3) 0.6339(3) -0.0372(3) 0.0892(12) Uani 1 1 d . . . C5 C 0.1874(19) 0.3034(16) 1.0277(8) 0.187(11) Uani 1 1 d . . . H5 H 0.1170 0.3700 1.0324 0.224 Uiso 1 1 calc R . . C6 C 0.3431(5) 0.0911(4) 0.7737(3) 0.0387(12) Uani 1 1 d . . . F6 F 0.0973(3) 0.8331(3) 0.0669(3) 0.0968(13) Uani 1 1 d . . . C7 C 0.2090(5) 0.1495(5) 0.7950(4) 0.0405(12) Uani 1 1 d . . . H7 H 0.1435 0.1019 0.8099 0.049 Uiso 1 1 calc R . . C8 C 0.1704(5) 0.2778(5) 0.7948(4) 0.0454(13) Uani 1 1 d . . . H8 H 0.0806 0.3139 0.8066 0.055 Uiso 1 1 calc R . . C9 C 0.2663(6) 0.3515(5) 0.7768(4) 0.0480(14) Uani 1 1 d . . . C10 C 0.4011(6) 0.2938(5) 0.7641(4) 0.0546(15) Uani 1 1 d . . . H10 H 0.4658 0.3415 0.7553 0.065 Uiso 1 1 calc R . . C11 C 0.4391(5) 0.1637(5) 0.7646(4) 0.0471(13) Uani 1 1 d . . . H11 H 0.5277 0.1268 0.7590 0.057 Uiso 1 1 calc R . . C12 C 0.2271(7) 0.4894(5) 0.7790(5) 0.078(2) Uani 1 1 d . . . H12A H 0.3057 0.5243 0.7652 0.116 Uiso 1 1 calc R . . H12B H 0.1710 0.5132 0.8456 0.116 Uiso 1 1 calc R . . H12C H 0.1795 0.5186 0.7278 0.116 Uiso 1 1 calc R . . C13 C 0.5231(5) -0.2101(5) 0.7650(3) 0.0434(12) Uani 1 1 d . . . H13 H 0.4488 -0.2469 0.7871 0.052 Uiso 1 1 calc R . . C14 C 0.6551(5) -0.2862(4) 0.7446(3) 0.0401(12) Uani 1 1 d . . . C15 C 0.7772(5) -0.2511(4) 0.6907(4) 0.0437(13) Uani 1 1 d . . . H15 H 0.7879 -0.1733 0.6634 0.052 Uiso 1 1 calc R . . C16 C 0.8799(5) -0.3566(5) 0.6862(4) 0.0510(14) Uani 1 1 d . . . H16 H 0.9702 -0.3598 0.6559 0.061 Uiso 1 1 calc R . . C17 C 0.8215(6) -0.4562(5) 0.7359(4) 0.0531(15) Uani 1 1 d . . . H17 H 0.8667 -0.5359 0.7437 0.064 Uiso 1 1 calc R . . C18 C 0.6838(6) -0.4138(5) 0.7711(4) 0.0508(14) Uani 1 1 d . . . H18 H 0.6218 -0.4608 0.8059 0.061 Uiso 1 1 calc R . . C19 C 0.6054(5) -0.3683(5) 0.5283(4) 0.0476(13) Uani 1 1 d . . . C20 C 0.7227(6) -0.3232(5) 0.4732(4) 0.0496(14) Uani 1 1 d . . . H20 H 0.7256 -0.2433 0.4481 0.060 Uiso 1 1 calc R . . C21 C 0.8322(6) -0.4208(5) 0.4636(4) 0.0552(15) Uani 1 1 d . . . H21 H 0.9200 -0.4168 0.4299 0.066 Uiso 1 1 calc R . . C22 C 0.7870(7) -0.5255(5) 0.5136(4) 0.0614(16) Uani 1 1 d . . . H22 H 0.8396 -0.6024 0.5192 0.074 Uiso 1 1 calc R . . C23 C 0.6482(6) -0.4932(5) 0.5535(4) 0.0569(15) Uani 1 1 d . . . H23 H 0.5934 -0.5456 0.5905 0.068 Uiso 1 1 calc R . . C24 C 0.4682(6) -0.3023(6) 0.5595(4) 0.0604(16) Uani 1 1 d . . . H24 H 0.4079 -0.3445 0.6042 0.072 Uiso 1 1 calc R . . C25 C 0.4203(6) -0.1917(6) 0.5323(4) 0.0605(16) Uani 1 1 d . . . H25 H 0.4788 -0.1508 0.4843 0.073 Uiso 1 1 calc R . . C26 C 0.2800(6) -0.1228(5) 0.5704(4) 0.0519(14) Uani 1 1 d . . . C27 C 0.1858(6) -0.1631(6) 0.6514(5) 0.0645(16) Uani 1 1 d . . . H27 H 0.2078 -0.2389 0.6833 0.077 Uiso 1 1 calc R . . C28 C 0.0589(6) -0.0925(6) 0.6861(5) 0.0652(17) Uani 1 1 d . . . H28 H -0.0021 -0.1220 0.7407 0.078 Uiso 1 1 calc R . . C29 C 0.0216(6) 0.0211(5) 0.6406(5) 0.0560(15) Uani 1 1 d . . . C30 C 0.1163(6) 0.0592(5) 0.5603(5) 0.0611(16) Uani 1 1 d . . . H30 H 0.0945 0.1343 0.5274 0.073 Uiso 1 1 calc R . . C31 C 0.2419(6) -0.0098(6) 0.5270(5) 0.0619(16) Uani 1 1 d . . . H31 H 0.3031 0.0210 0.4734 0.074 Uiso 1 1 calc R . . C32 C -0.1149(6) 0.0989(7) 0.6794(6) 0.091(2) Uani 1 1 d . . . H32A H -0.1223 0.1738 0.6389 0.137 Uiso 1 1 calc R . . H32B H -0.1279 0.1175 0.7499 0.137 Uiso 1 1 calc R . . H32C H -0.1815 0.0549 0.6742 0.137 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 0.0392(4) 0.0349(4) 0.0297(4) -0.0062(3) -0.0118(3) -0.0030(3) N1 0.043(3) 0.042(3) 0.065(3) -0.018(2) -0.013(2) -0.006(2) P1 0.0524(9) 0.0457(9) 0.0615(10) -0.0007(7) -0.0024(8) -0.0118(7) F1 0.107(3) 0.123(3) 0.079(3) 0.011(2) -0.035(2) -0.019(3) C1 0.40(2) 0.084(7) 0.054(6) 0.015(6) -0.100(12) -0.130(12) Fe2 0.0462(4) 0.0352(4) 0.0275(4) -0.0060(3) -0.0100(3) -0.0024(3) N2 0.047(3) 0.044(3) 0.040(2) -0.014(2) -0.0096(19) 0.000(2) F2 0.082(3) 0.067(2) 0.142(4) -0.012(2) 0.012(3) -0.034(2) C2 0.056(4) 0.208(11) 0.054(5) -0.005(7) -0.033(4) -0.007(6) F3 0.168(4) 0.105(3) 0.076(3) 0.009(2) -0.039(3) -0.012(3) C3 0.223(11) 0.036(4) 0.045(4) 0.011(3) -0.058(6) -0.033(6) F4 0.081(3) 0.065(2) 0.138(4) -0.009(2) -0.013(2) -0.032(2) C4 0.092(7) 0.39(2) 0.031(4) 0.017(10) -0.013(5) -0.134(12) F5 0.063(2) 0.064(2) 0.123(3) -0.020(2) -0.002(2) 0.0027(18) C5 0.250(18) 0.191(15) 0.038(6) -0.046(10) -0.040(10) 0.157(15) C6 0.049(3) 0.037(3) 0.031(3) -0.011(2) -0.010(2) -0.007(2) F6 0.069(2) 0.071(2) 0.126(3) -0.024(2) 0.011(2) 0.0029(19) C7 0.031(3) 0.049(3) 0.037(3) -0.014(2) -0.004(2) 0.001(2) C8 0.054(3) 0.049(3) 0.032(3) -0.003(2) -0.018(2) 0.002(3) C9 0.071(4) 0.041(3) 0.031(3) -0.003(2) -0.017(3) -0.003(3) C10 0.071(4) 0.055(4) 0.036(3) -0.002(3) 0.000(3) -0.027(3) C11 0.040(3) 0.054(3) 0.042(3) -0.008(3) 0.002(2) -0.009(3) C12 0.122(6) 0.048(4) 0.060(4) 0.006(3) -0.025(4) -0.010(4) C13 0.047(3) 0.049(3) 0.033(3) -0.009(2) -0.008(2) -0.007(3) C14 0.052(3) 0.037(3) 0.029(3) -0.009(2) -0.008(2) -0.002(2) C15 0.057(3) 0.041(3) 0.034(3) -0.010(2) -0.015(2) -0.006(3) C16 0.049(3) 0.057(4) 0.046(3) -0.018(3) -0.018(3) 0.008(3) C17 0.065(4) 0.048(3) 0.043(3) -0.003(3) -0.024(3) 0.009(3) C18 0.078(4) 0.044(3) 0.030(3) -0.003(2) -0.016(3) -0.008(3) C19 0.046(3) 0.064(4) 0.039(3) -0.011(3) -0.018(3) -0.011(3) C20 0.076(4) 0.049(3) 0.028(3) -0.006(2) -0.018(3) -0.015(3) C21 0.059(4) 0.070(4) 0.030(3) -0.018(3) -0.007(3) 0.002(3) C22 0.087(5) 0.049(4) 0.044(3) -0.021(3) -0.016(3) 0.003(3) C23 0.083(5) 0.052(4) 0.044(3) -0.006(3) -0.015(3) -0.031(3) C24 0.077(4) 0.068(4) 0.052(4) 0.001(3) -0.031(3) -0.031(3) C25 0.078(4) 0.062(4) 0.051(4) 0.004(3) -0.028(3) -0.022(3) C26 0.058(4) 0.056(4) 0.049(3) -0.008(3) -0.027(3) -0.007(3) C27 0.076(5) 0.056(4) 0.066(4) 0.010(3) -0.028(4) -0.014(3) C28 0.064(4) 0.084(5) 0.056(4) 0.006(3) -0.018(3) -0.034(4) C29 0.051(4) 0.063(4) 0.062(4) -0.018(3) -0.026(3) -0.008(3) C30 0.067(4) 0.055(4) 0.068(4) 0.003(3) -0.028(3) -0.014(3) C31 0.059(4) 0.071(4) 0.055(4) 0.005(3) -0.016(3) -0.011(3) C32 0.069(5) 0.110(6) 0.095(6) -0.044(5) -0.028(4) 0.008(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 C5 1.988(9) . ? Fe1 C1 2.003(8) . ? Fe1 C2 2.018(7) . ? Fe1 C4 2.020(8) . ? Fe1 C3 2.025(6) . ? Fe1 C10 2.056(5) . ? Fe1 C8 2.064(5) . ? Fe1 C9 2.084(5) . ? Fe1 C7 2.087(5) . ? Fe1 C11 2.098(5) . ? Fe1 C6 2.193(5) . ? N1 C6 1.359(6) . ? N1 N2 1.383(5) . ? P1 F4 1.571(4) . ? P1 F6 1.574(4) . ? P1 F1 1.580(4) . ? P1 F3 1.580(4) . ? P1 F2 1.583(4) . ? P1 F5 1.593(3) . ? C1 C5 1.238(19) . ? C1 C2 1.333(14) . ? Fe2 C23 2.037(5) . ? Fe2 C18 2.039(5) . ? Fe2 C22 2.043(5) . ? Fe2 C20 2.046(5) . ? Fe2 C17 2.050(5) . ? Fe2 C21 2.051(5) . ? Fe2 C14 2.053(4) . ? Fe2 C16 2.054(5) . ? Fe2 C15 2.054(5) . ? Fe2 C19 2.064(5) . ? N2 C13 1.278(6) . ? C2 C3 1.327(11) . ? C3 C4 1.344(14) . ? C4 C5 1.296(17) . ? C6 C7 1.400(6) . ? C6 C11 1.403(7) . ? C7 C8 1.404(7) . ? C8 C9 1.397(7) . ? C9 C10 1.412(7) . ? C9 C12 1.507(7) . ? C10 C11 1.422(7) . ? C13 C14 1.448(7) . ? C14 C15 1.422(7) . ? C14 C18 1.428(7) . ? C15 C16 1.421(7) . ? C16 C17 1.415(7) . ? C17 C18 1.401(7) . ? C19 C23 1.415(7) . ? C19 C20 1.434(7) . ? C19 C24 1.455(8) . ? C20 C21 1.403(7) . ? C21 C22 1.405(8) . ? C22 C23 1.406(8) . ? C24 C25 1.296(7) . ? C25 C26 1.501(8) . ? C26 C31 1.374(7) . ? C26 C27 1.385(8) . ? C27 C28 1.391(8) . ? C28 C29 1.388(8) . ? C29 C30 1.372(8) . ? C29 C32 1.508(8) . ? C30 C31 1.372(8) . ? 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 C5 Fe1 C1 36.1(5) . . ? C5 Fe1 C2 62.3(5) . . ? C1 Fe1 C2 38.7(4) . . ? C5 Fe1 C4 37.7(5) . . ? C1 Fe1 C4 63.4(5) . . ? C2 Fe1 C4 64.2(3) . . ? C5 Fe1 C3 63.0(4) . . ? C1 Fe1 C3 64.2(3) . . ? C2 Fe1 C3 38.3(3) . . ? C4 Fe1 C3 38.8(4) . . ? C5 Fe1 C10 130.6(7) . . ? C1 Fe1 C10 106.5(4) . . ? C2 Fe1 C10 112.3(3) . . ? C4 Fe1 C10 168.3(6) . . ? C3 Fe1 C10 144.4(5) . . ? C5 Fe1 C8 106.3(4) . . ? C1 Fe1 C8 129.9(6) . . ? C2 Fe1 C8 168.1(3) . . ? C4 Fe1 C8 109.5(4) . . ? C3 Fe1 C8 141.9(4) . . ? C10 Fe1 C8 71.7(2) . . ? C5 Fe1 C9 108.0(4) . . ? C1 Fe1 C9 107.9(4) . . ? C2 Fe1 C9 137.6(5) . . ? C4 Fe1 C9 134.8(6) . . ? C3 Fe1 C9 170.9(3) . . ? C10 Fe1 C9 39.9(2) . . ? C8 Fe1 C9 39.3(2) . . ? C5 Fe1 C7 126.6(7) . . ? C1 Fe1 C7 162.5(6) . . ? C2 Fe1 C7 149.6(5) . . ? C4 Fe1 C7 104.2(3) . . ? C3 Fe1 C7 114.9(3) . . ? C10 Fe1 C7 84.2(2) . . ? C8 Fe1 C7 39.52(18) . . ? C9 Fe1 C7 71.2(2) . . ? C5 Fe1 C11 163.0(7) . . ? C1 Fe1 C11 127.0(6) . . ? C2 Fe1 C11 105.5(3) . . ? C4 Fe1 C11 150.6(6) . . ? C3 Fe1 C11 115.8(4) . . ? C10 Fe1 C11 40.02(19) . . ? C8 Fe1 C11 84.8(2) . . ? C9 Fe1 C11 72.2(2) . . ? C7 Fe1 C11 70.04(19) . . ? C5 Fe1 C6 157.8(7) . . ? C1 Fe1 C6 158.6(6) . . ? C2 Fe1 C6 121.6(4) . . ? C4 Fe1 C6 121.4(5) . . ? C3 Fe1 C6 105.5(2) . . ? C10 Fe1 C6 70.2(2) . . ? C8 Fe1 C6 70.22(19) . . ? C9 Fe1 C6 83.45(19) . . ? C7 Fe1 C6 38.07(17) . . ? C11 Fe1 C6 38.07(18) . . ? C6 N1 N2 120.7(4) . . ? F4 P1 F6 90.3(2) . . ? F4 P1 F1 89.2(2) . . ? F6 P1 F1 90.5(2) . . ? F4 P1 F3 90.0(3) . . ? F6 P1 F3 90.6(2) . . ? F1 P1 F3 178.6(3) . . ? F4 P1 F2 179.1(3) . . ? F6 P1 F2 90.3(2) . . ? F1 P1 F2 90.1(3) . . ? F3 P1 F2 90.7(3) . . ? F4 P1 F5 89.9(2) . . ? F6 P1 F5 179.8(3) . . ? F1 P1 F5 89.6(2) . . ? F3 P1 F5 89.3(2) . . ? F2 P1 F5 89.6(2) . . ? C5 C1 C2 107.5(11) . . ? C5 C1 Fe1 71.3(7) . . ? C2 C1 Fe1 71.3(5) . . ? C23 Fe2 C18 107.2(2) . . ? C23 Fe2 C22 40.3(2) . . ? C18 Fe2 C22 124.1(2) . . ? C23 Fe2 C20 68.0(2) . . ? C18 Fe2 C20 157.0(2) . . ? C22 Fe2 C20 67.8(2) . . ? C23 Fe2 C17 120.2(2) . . ? C18 Fe2 C17 40.1(2) . . ? C22 Fe2 C17 107.3(2) . . ? C20 Fe2 C17 162.1(2) . . ? C23 Fe2 C21 67.5(2) . . ? C18 Fe2 C21 161.0(2) . . ? C22 Fe2 C21 40.1(2) . . ? C20 Fe2 C21 40.0(2) . . ? C17 Fe2 C21 125.3(2) . . ? C23 Fe2 C14 125.2(2) . . ? C18 Fe2 C14 40.83(18) . . ? C22 Fe2 C14 161.5(2) . . ? C20 Fe2 C14 122.2(2) . . ? C17 Fe2 C14 67.9(2) . . ? C21 Fe2 C14 157.1(2) . . ? C23 Fe2 C16 155.3(2) . . ? C18 Fe2 C16 67.7(2) . . ? C22 Fe2 C16 121.0(2) . . ? C20 Fe2 C16 126.1(2) . . ? C17 Fe2 C16 40.3(2) . . ? C21 Fe2 C16 108.9(2) . . ? C14 Fe2 C16 67.8(2) . . ? C23 Fe2 C15 162.4(2) . . ? C18 Fe2 C15 68.4(2) . . ? C22 Fe2 C15 156.2(2) . . ? C20 Fe2 C15 109.0(2) . . ? C17 Fe2 C15 68.2(2) . . ? C21 Fe2 C15 122.1(2) . . ? C14 Fe2 C15 40.50(19) . . ? C16 Fe2 C15 40.47(19) . . ? C23 Fe2 C19 40.4(2) . . ? C18 Fe2 C19 120.9(2) . . ? C22 Fe2 C19 68.0(2) . . ? C20 Fe2 C19 40.8(2) . . ? C17 Fe2 C19 155.1(2) . . ? C21 Fe2 C19 67.8(2) . . ? C14 Fe2 C19 108.4(2) . . ? C16 Fe2 C19 163.2(2) . . ? C15 Fe2 C19 126.1(2) . . ? C13 N2 N1 114.9(4) . . ? C3 C2 C1 107.2(9) . . ? C3 C2 Fe1 71.1(4) . . ? C1 C2 Fe1 70.0(5) . . ? C2 C3 C4 107.0(9) . . ? C2 C3 Fe1 70.6(4) . . ? C4 C3 Fe1 70.4(5) . . ? C5 C4 C3 105.3(10) . . ? C5 C4 Fe1 69.8(6) . . ? C3 C4 Fe1 70.8(5) . . ? C1 C5 C4 113.0(12) . . ? C1 C5 Fe1 72.6(7) . . ? C4 C5 Fe1 72.5(6) . . ? N1 C6 C7 119.5(4) . . ? N1 C6 C11 122.3(5) . . ? C7 C6 C11 118.0(4) . . ? N1 C6 Fe1 134.8(3) . . ? C7 C6 Fe1 66.9(3) . . ? C11 C6 Fe1 67.3(3) . . ? C6 C7 C8 121.9(5) . . ? C6 C7 Fe1 75.1(3) . . ? C8 C7 Fe1 69.4(3) . . ? C9 C8 C7 120.2(5) . . ? C9 C8 Fe1 71.1(3) . . ? C7 C8 Fe1 71.1(3) . . ? C8 C9 C10 118.4(5) . . ? C8 C9 C12 121.2(5) . . ? C10 C9 C12 120.2(5) . . ? C8 C9 Fe1 69.5(3) . . ? C10 C9 Fe1 69.0(3) . . ? C12 C9 Fe1 129.7(4) . . ? C9 C10 C11 120.8(5) . . ? C9 C10 Fe1 71.1(3) . . ? C11 C10 Fe1 71.6(3) . . ? C6 C11 C10 120.1(5) . . ? C6 C11 Fe1 74.6(3) . . ? C10 C11 Fe1 68.4(3) . . ? N2 C13 C14 121.2(5) . . ? C15 C14 C18 107.7(4) . . ? C15 C14 C13 127.2(5) . . ? C18 C14 C13 125.0(5) . . ? C15 C14 Fe2 69.8(3) . . ? C18 C14 Fe2 69.0(3) . . ? C13 C14 Fe2 124.1(3) . . ? C16 C15 C14 107.4(5) . . ? C16 C15 Fe2 69.8(3) . . ? C14 C15 Fe2 69.7(3) . . ? C17 C16 C15 108.4(5) . . ? C17 C16 Fe2 69.7(3) . . ? C15 C16 Fe2 69.8(3) . . ? C18 C17 C16 108.2(5) . . ? C18 C17 Fe2 69.5(3) . . ? C16 C17 Fe2 70.0(3) . . ? C17 C18 C14 108.3(5) . . ? C17 C18 Fe2 70.4(3) . . ? C14 C18 Fe2 70.1(3) . . ? C23 C19 C20 106.5(5) . . ? C23 C19 C24 124.3(5) . . ? C20 C19 C24 129.1(5) . . ? C23 C19 Fe2 68.8(3) . . ? C20 C19 Fe2 68.9(3) . . ? C24 C19 Fe2 124.6(4) . . ? C21 C20 C19 108.1(5) . . ? C21 C20 Fe2 70.2(3) . . ? C19 C20 Fe2 70.3(3) . . ? C20 C21 C22 108.6(5) . . ? C20 C21 Fe2 69.8(3) . . ? C22 C21 Fe2 69.6(3) . . ? C21 C22 C23 107.8(5) . . ? C21 C22 Fe2 70.2(3) . . ? C23 C22 Fe2 69.6(3) . . ? C22 C23 C19 108.9(5) . . ? C22 C23 Fe2 70.1(3) . . ? C19 C23 Fe2 70.8(3) . . ? C25 C24 C19 127.5(6) . . ? C24 C25 C26 126.5(6) . . ? C31 C26 C27 116.6(5) . . ? C31 C26 C25 119.3(5) . . ? C27 C26 C25 124.1(5) . . ? C26 C27 C28 121.4(6) . . ? C29 C28 C27 121.3(6) . . ? C30 C29 C28 116.4(5) . . ? C30 C29 C32 122.2(6) . . ? C28 C29 C32 121.4(6) . . ? C31 C30 C29 122.3(6) . . ? C30 C31 C26 122.1(6) . . ? 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 C2 Fe1 C1 C5 -116.7(11) . . . . ? C4 Fe1 C1 C5 -35.5(8) . . . . ? C3 Fe1 C1 C5 -78.9(9) . . . . ? C10 Fe1 C1 C5 138.1(10) . . . . ? C8 Fe1 C1 C5 58.4(11) . . . . ? C9 Fe1 C1 C5 96.3(10) . . . . ? C7 Fe1 C1 C5 12(2) . . . . ? C11 Fe1 C1 C5 177.1(9) . . . . ? C6 Fe1 C1 C5 -144.1(13) . . . . ? C5 Fe1 C1 C2 116.7(11) . . . . ? C4 Fe1 C1 C2 81.2(7) . . . . ? C3 Fe1 C1 C2 37.8(6) . . . . ? C10 Fe1 C1 C2 -105.2(8) . . . . ? C8 Fe1 C1 C2 175.1(6) . . . . ? C9 Fe1 C1 C2 -147.0(7) . . . . ? C7 Fe1 C1 C2 129.0(14) . . . . ? C11 Fe1 C1 C2 -66.2(8) . . . . ? C6 Fe1 C1 C2 -27.4(15) . . . . ? C6 N1 N2 C13 171.2(4) . . . . ? C5 C1 C2 C3 0.7(12) . . . . ? Fe1 C1 C2 C3 -61.8(6) . . . . ? C5 C1 C2 Fe1 62.5(9) . . . . ? C5 Fe1 C2 C3 80.7(8) . . . . ? C1 Fe1 C2 C3 117.2(9) . . . . ? C4 Fe1 C2 C3 38.3(6) . . . . ? C10 Fe1 C2 C3 -154.0(6) . . . . ? C8 Fe1 C2 C3 99(2) . . . . ? C9 Fe1 C2 C3 167.4(6) . . . . ? C7 Fe1 C2 C3 -35.2(9) . . . . ? C11 Fe1 C2 C3 -112.1(6) . . . . ? C6 Fe1 C2 C3 -74.2(6) . . . . ? C5 Fe1 C2 C1 -36.5(8) . . . . ? C4 Fe1 C2 C1 -78.9(8) . . . . ? C3 Fe1 C2 C1 -117.2(9) . . . . ? C10 Fe1 C2 C1 88.9(9) . . . . ? C8 Fe1 C2 C1 -18(3) . . . . ? C9 Fe1 C2 C1 50.3(10) . . . . ? C7 Fe1 C2 C1 -152.4(9) . . . . ? C11 Fe1 C2 C1 130.7(9) . . . . ? C6 Fe1 C2 C1 168.7(8) . . . . ? C1 C2 C3 C4 -0.3(9) . . . . ? Fe1 C2 C3 C4 -61.3(5) . . . . ? C1 C2 C3 Fe1 61.0(6) . . . . ? C5 Fe1 C3 C2 -78.6(8) . . . . ? C1 Fe1 C3 C2 -38.2(7) . . . . ? C4 Fe1 C3 C2 -117.1(9) . . . . ? C10 Fe1 C3 C2 44.2(8) . . . . ? C8 Fe1 C3 C2 -160.7(6) . . . . ? C9 Fe1 C3 C2 -68(3) . . . . ? C7 Fe1 C3 C2 161.2(6) . . . . ? C11 Fe1 C3 C2 82.4(6) . . . . ? C6 Fe1 C3 C2 121.8(6) . . . . ? C5 Fe1 C3 C4 38.4(8) . . . . ? C1 Fe1 C3 C4 78.9(8) . . . . ? C2 Fe1 C3 C4 117.1(9) . . . . ? C10 Fe1 C3 C4 161.3(8) . . . . ? C8 Fe1 C3 C4 -43.6(9) . . . . ? C9 Fe1 C3 C4 49(3) . . . . ? C7 Fe1 C3 C4 -81.7(8) . . . . ? C11 Fe1 C3 C4 -160.5(8) . . . . ? C6 Fe1 C3 C4 -121.2(8) . . . . ? C2 C3 C4 C5 -0.3(10) . . . . ? Fe1 C3 C4 C5 -61.7(7) . . . . ? C2 C3 C4 Fe1 61.4(5) . . . . ? C1 Fe1 C4 C5 34.0(8) . . . . ? C2 Fe1 C4 C5 77.3(9) . . . . ? C3 Fe1 C4 C5 115.2(10) . . . . ? C10 Fe1 C4 C5 2(3) . . . . ? C8 Fe1 C4 C5 -91.7(10) . . . . ? C9 Fe1 C4 C5 -55.2(11) . . . . ? C7 Fe1 C4 C5 -132.7(10) . . . . ? C11 Fe1 C4 C5 152.8(11) . . . . ? C6 Fe1 C4 C5 -169.9(9) . . . . ? C5 Fe1 C4 C3 -115.2(10) . . . . ? C1 Fe1 C4 C3 -81.2(7) . . . . ? C2 Fe1 C4 C3 -37.8(5) . . . . ? C10 Fe1 C4 C3 -113(2) . . . . ? C8 Fe1 C4 C3 153.2(6) . . . . ? C9 Fe1 C4 C3 -170.4(5) . . . . ? C7 Fe1 C4 C3 112.2(7) . . . . ? C11 Fe1 C4 C3 37.7(11) . . . . ? C6 Fe1 C4 C3 75.0(7) . . . . ? C2 C1 C5 C4 -1.0(15) . . . . ? Fe1 C1 C5 C4 61.5(9) . . . . ? C2 C1 C5 Fe1 -62.5(7) . . . . ? C3 C4 C5 C1 0.8(14) . . . . ? Fe1 C4 C5 C1 -61.6(10) . . . . ? C3 C4 C5 Fe1 62.4(6) . . . . ? C2 Fe1 C5 C1 39.1(8) . . . . ? C4 Fe1 C5 C1 122.0(12) . . . . ? C3 Fe1 C5 C1 82.5(9) . . . . ? C10 Fe1 C5 C1 -57.5(11) . . . . ? C8 Fe1 C5 C1 -137.1(9) . . . . ? C9 Fe1 C5 C1 -95.9(10) . . . . ? C7 Fe1 C5 C1 -175.4(8) . . . . ? C11 Fe1 C5 C1 -8(2) . . . . ? C6 Fe1 C5 C1 145.5(12) . . . . ? C1 Fe1 C5 C4 -122.0(12) . . . . ? C2 Fe1 C5 C4 -82.9(8) . . . . ? C3 Fe1 C5 C4 -39.5(7) . . . . ? C10 Fe1 C5 C4 -179.4(8) . . . . ? C8 Fe1 C5 C4 101.0(9) . . . . ? C9 Fe1 C5 C4 142.2(9) . . . . ? C7 Fe1 C5 C4 62.6(10) . . . . ? C11 Fe1 C5 C4 -129.9(18) . . . . ? C6 Fe1 C5 C4 23.5(18) . . . . ? N2 N1 C6 C7 -177.5(4) . . . . ? N2 N1 C6 C11 -2.7(7) . . . . ? N2 N1 C6 Fe1 -91.8(6) . . . . ? C5 Fe1 C6 N1 -54.1(12) . . . . ? C1 Fe1 C6 N1 59.4(11) . . . . ? C2 Fe1 C6 N1 39.6(7) . . . . ? C4 Fe1 C6 N1 -37.5(7) . . . . ? C3 Fe1 C6 N1 1.4(7) . . . . ? C10 Fe1 C6 N1 144.2(6) . . . . ? C8 Fe1 C6 N1 -138.8(6) . . . . ? C9 Fe1 C6 N1 -177.0(5) . . . . ? C7 Fe1 C6 N1 -109.3(6) . . . . ? C11 Fe1 C6 N1 113.6(6) . . . . ? C5 Fe1 C6 C7 55.2(10) . . . . ? C1 Fe1 C6 C7 168.7(9) . . . . ? C2 Fe1 C6 C7 149.0(5) . . . . ? C4 Fe1 C6 C7 71.8(6) . . . . ? C3 Fe1 C6 C7 110.7(5) . . . . ? C10 Fe1 C6 C7 -106.5(3) . . . . ? C8 Fe1 C6 C7 -29.5(3) . . . . ? C9 Fe1 C6 C7 -67.7(3) . . . . ? C11 Fe1 C6 C7 -137.1(4) . . . . ? C5 Fe1 C6 C11 -167.7(10) . . . . ? C1 Fe1 C6 C11 -54.3(10) . . . . ? C2 Fe1 C6 C11 -74.0(5) . . . . ? C4 Fe1 C6 C11 -151.1(6) . . . . ? C3 Fe1 C6 C11 -112.2(5) . . . . ? C10 Fe1 C6 C11 30.6(3) . . . . ? C8 Fe1 C6 C11 107.6(3) . . . . ? C9 Fe1 C6 C11 69.4(3) . . . . ? C7 Fe1 C6 C11 137.1(4) . . . . ? N1 C6 C7 C8 -176.9(4) . . . . ? C11 C6 C7 C8 8.0(7) . . . . ? Fe1 C6 C7 C8 53.4(4) . . . . ? N1 C6 C7 Fe1 129.7(4) . . . . ? C11 C6 C7 Fe1 -45.4(4) . . . . ? C5 Fe1 C7 C6 -157.3(6) . . . . ? C1 Fe1 C7 C6 -166.3(10) . . . . ? C2 Fe1 C7 C6 -60.2(6) . . . . ? C4 Fe1 C7 C6 -123.2(7) . . . . ? C3 Fe1 C7 C6 -83.5(5) . . . . ? C10 Fe1 C7 C6 65.1(3) . . . . ? C8 Fe1 C7 C6 133.3(4) . . . . ? C9 Fe1 C7 C6 103.8(3) . . . . ? C11 Fe1 C7 C6 26.5(3) . . . . ? C5 Fe1 C7 C8 69.4(7) . . . . ? C1 Fe1 C7 C8 60.5(11) . . . . ? C2 Fe1 C7 C8 166.5(5) . . . . ? C4 Fe1 C7 C8 103.5(7) . . . . ? C3 Fe1 C7 C8 143.3(5) . . . . ? C10 Fe1 C7 C8 -68.2(3) . . . . ? C9 Fe1 C7 C8 -29.4(3) . . . . ? C11 Fe1 C7 C8 -106.7(3) . . . . ? C6 Fe1 C7 C8 -133.3(4) . . . . ? C6 C7 C8 C9 -2.5(7) . . . . ? Fe1 C7 C8 C9 53.5(4) . . . . ? C6 C7 C8 Fe1 -56.0(4) . . . . ? C5 Fe1 C8 C9 98.7(8) . . . . ? C1 Fe1 C8 C9 67.2(6) . . . . ? C2 Fe1 C8 C9 82.1(19) . . . . ? C4 Fe1 C8 C9 138.3(7) . . . . ? C3 Fe1 C8 C9 165.6(4) . . . . ? C10 Fe1 C8 C9 -29.4(3) . . . . ? C7 Fe1 C8 C9 -132.8(4) . . . . ? C11 Fe1 C8 C9 -68.1(3) . . . . ? C6 Fe1 C8 C9 -104.3(3) . . . . ? C5 Fe1 C8 C7 -128.5(8) . . . . ? C1 Fe1 C8 C7 -160.0(6) . . . . ? C2 Fe1 C8 C7 -145.1(19) . . . . ? C4 Fe1 C8 C7 -88.9(7) . . . . ? C3 Fe1 C8 C7 -61.6(5) . . . . ? C10 Fe1 C8 C7 103.4(3) . . . . ? C9 Fe1 C8 C7 132.8(4) . . . . ? C11 Fe1 C8 C7 64.7(3) . . . . ? C6 Fe1 C8 C7 28.5(3) . . . . ? C7 C8 C9 C10 -3.0(7) . . . . ? Fe1 C8 C9 C10 50.4(4) . . . . ? C7 C8 C9 C12 -178.2(5) . . . . ? Fe1 C8 C9 C12 -124.8(5) . . . . ? C7 C8 C9 Fe1 -53.5(4) . . . . ? C5 Fe1 C9 C8 -93.9(8) . . . . ? C1 Fe1 C9 C8 -132.0(7) . . . . ? C2 Fe1 C9 C8 -162.3(4) . . . . ? C4 Fe1 C9 C8 -62.0(6) . . . . ? C3 Fe1 C9 C8 -104(3) . . . . ? C10 Fe1 C9 C8 133.4(4) . . . . ? C7 Fe1 C9 C8 29.5(3) . . . . ? C11 Fe1 C9 C8 103.9(3) . . . . ? C6 Fe1 C9 C8 66.6(3) . . . . ? C5 Fe1 C9 C10 132.6(8) . . . . ? C1 Fe1 C9 C10 94.6(7) . . . . ? C2 Fe1 C9 C10 64.2(5) . . . . ? C4 Fe1 C9 C10 164.5(6) . . . . ? C3 Fe1 C9 C10 123(3) . . . . ? C8 Fe1 C9 C10 -133.4(4) . . . . ? C7 Fe1 C9 C10 -103.9(3) . . . . ? C11 Fe1 C9 C10 -29.5(3) . . . . ? C6 Fe1 C9 C10 -66.8(3) . . . . ? C5 Fe1 C9 C12 20.3(10) . . . . ? C1 Fe1 C9 C12 -17.8(9) . . . . ? C2 Fe1 C9 C12 -48.1(7) . . . . ? C4 Fe1 C9 C12 52.2(8) . . . . ? C3 Fe1 C9 C12 11(3) . . . . ? C10 Fe1 C9 C12 -112.4(7) . . . . ? C8 Fe1 C9 C12 114.2(7) . . . . ? C7 Fe1 C9 C12 143.7(6) . . . . ? C11 Fe1 C9 C12 -141.9(6) . . . . ? C6 Fe1 C9 C12 -179.2(6) . . . . ? C8 C9 C10 C11 3.0(7) . . . . ? C12 C9 C10 C11 178.3(5) . . . . ? Fe1 C9 C10 C11 53.7(4) . . . . ? C8 C9 C10 Fe1 -50.7(4) . . . . ? C12 C9 C10 Fe1 124.6(5) . . . . ? C5 Fe1 C10 C9 -67.1(7) . . . . ? C1 Fe1 C10 C9 -98.3(7) . . . . ? C2 Fe1 C10 C9 -139.0(5) . . . . ? C4 Fe1 C10 C9 -69(2) . . . . ? C3 Fe1 C10 C9 -166.9(4) . . . . ? C8 Fe1 C10 C9 29.0(3) . . . . ? C7 Fe1 C10 C9 67.5(3) . . . . ? C11 Fe1 C10 C9 133.2(5) . . . . ? C6 Fe1 C10 C9 103.9(3) . . . . ? C5 Fe1 C10 C11 159.8(7) . . . . ? C1 Fe1 C10 C11 128.5(7) . . . . ? C2 Fe1 C10 C11 87.8(5) . . . . ? C4 Fe1 C10 C11 158.1(19) . . . . ? C3 Fe1 C10 C11 60.0(5) . . . . ? C8 Fe1 C10 C11 -104.1(3) . . . . ? C9 Fe1 C10 C11 -133.2(5) . . . . ? C7 Fe1 C10 C11 -65.7(3) . . . . ? C6 Fe1 C10 C11 -29.2(3) . . . . ? N1 C6 C11 C10 177.1(4) . . . . ? C7 C6 C11 C10 -7.9(7) . . . . ? Fe1 C6 C11 C10 -53.1(4) . . . . ? N1 C6 C11 Fe1 -129.7(5) . . . . ? C7 C6 C11 Fe1 45.2(4) . . . . ? C9 C10 C11 C6 2.6(7) . . . . ? Fe1 C10 C11 C6 56.1(4) . . . . ? C9 C10 C11 Fe1 -53.5(4) . . . . ? C5 Fe1 C11 C6 164.1(14) . . . . ? C1 Fe1 C11 C6 158.3(5) . . . . ? C2 Fe1 C11 C6 121.8(5) . . . . ? C4 Fe1 C11 C6 57.0(7) . . . . ? C3 Fe1 C11 C6 82.2(5) . . . . ? C10 Fe1 C11 C6 -131.9(5) . . . . ? C8 Fe1 C11 C6 -64.3(3) . . . . ? C9 Fe1 C11 C6 -102.4(3) . . . . ? C7 Fe1 C11 C6 -26.5(3) . . . . ? C5 Fe1 C11 C10 -64.0(15) . . . . ? C1 Fe1 C11 C10 -69.9(6) . . . . ? C2 Fe1 C11 C10 -106.3(5) . . . . ? C4 Fe1 C11 C10 -171.1(6) . . . . ? C3 Fe1 C11 C10 -145.9(5) . . . . ? C8 Fe1 C11 C10 67.6(3) . . . . ? C9 Fe1 C11 C10 29.4(3) . . . . ? C7 Fe1 C11 C10 105.3(4) . . . . ? C6 Fe1 C11 C10 131.9(5) . . . . ? N1 N2 C13 C14 176.7(4) . . . . ? N2 C13 C14 C15 -14.4(8) . . . . ? N2 C13 C14 C18 169.3(5) . . . . ? N2 C13 C14 Fe2 -103.7(5) . . . . ? C23 Fe2 C14 C15 -166.1(3) . . . . ? C18 Fe2 C14 C15 119.2(4) . . . . ? C22 Fe2 C14 C15 160.1(7) . . . . ? C20 Fe2 C14 C15 -81.7(3) . . . . ? C17 Fe2 C14 C15 81.8(3) . . . . ? C21 Fe2 C14 C15 -48.2(7) . . . . ? C16 Fe2 C14 C15 38.0(3) . . . . ? C19 Fe2 C14 C15 -124.5(3) . . . . ? C23 Fe2 C14 C18 74.7(4) . . . . ? C22 Fe2 C14 C18 40.9(8) . . . . ? C20 Fe2 C14 C18 159.1(3) . . . . ? C17 Fe2 C14 C18 -37.4(3) . . . . ? C21 Fe2 C14 C18 -167.4(5) . . . . ? C16 Fe2 C14 C18 -81.1(3) . . . . ? C15 Fe2 C14 C18 -119.2(4) . . . . ? C19 Fe2 C14 C18 116.3(3) . . . . ? C23 Fe2 C14 C13 -44.1(5) . . . . ? C18 Fe2 C14 C13 -118.9(6) . . . . ? C22 Fe2 C14 C13 -77.9(8) . . . . ? C20 Fe2 C14 C13 40.3(5) . . . . ? C17 Fe2 C14 C13 -156.3(5) . . . . ? C21 Fe2 C14 C13 73.7(7) . . . . ? C16 Fe2 C14 C13 160.0(5) . . . . ? C15 Fe2 C14 C13 121.9(5) . . . . ? C19 Fe2 C14 C13 -2.6(5) . . . . ? C18 C14 C15 C16 -1.0(5) . . . . ? C13 C14 C15 C16 -177.8(5) . . . . ? Fe2 C14 C15 C16 -59.8(3) . . . . ? C18 C14 C15 Fe2 58.8(3) . . . . ? C13 C14 C15 Fe2 -118.0(5) . . . . ? C23 Fe2 C15 C16 159.2(6) . . . . ? C18 Fe2 C15 C16 80.6(3) . . . . ? C22 Fe2 C15 C16 -46.0(7) . . . . ? C20 Fe2 C15 C16 -123.9(3) . . . . ? C17 Fe2 C15 C16 37.3(3) . . . . ? C21 Fe2 C15 C16 -81.6(4) . . . . ? C14 Fe2 C15 C16 118.5(4) . . . . ? C19 Fe2 C15 C16 -166.2(3) . . . . ? C23 Fe2 C15 C14 40.7(8) . . . . ? C18 Fe2 C15 C14 -37.9(3) . . . . ? C22 Fe2 C15 C14 -164.5(5) . . . . ? C20 Fe2 C15 C14 117.7(3) . . . . ? C17 Fe2 C15 C14 -81.2(3) . . . . ? C21 Fe2 C15 C14 160.0(3) . . . . ? C16 Fe2 C15 C14 -118.5(4) . . . . ? C19 Fe2 C15 C14 75.4(4) . . . . ? C14 C15 C16 C17 0.6(6) . . . . ? Fe2 C15 C16 C17 -59.2(4) . . . . ? C14 C15 C16 Fe2 59.8(3) . . . . ? C23 Fe2 C16 C17 -45.5(6) . . . . ? C18 Fe2 C16 C17 37.3(3) . . . . ? C22 Fe2 C16 C17 -80.1(4) . . . . ? C20 Fe2 C16 C17 -163.9(3) . . . . ? C21 Fe2 C16 C17 -122.6(3) . . . . ? C14 Fe2 C16 C17 81.6(3) . . . . ? C15 Fe2 C16 C17 119.7(4) . . . . ? C19 Fe2 C16 C17 161.6(6) . . . . ? C23 Fe2 C16 C15 -165.1(5) . . . . ? C18 Fe2 C16 C15 -82.3(3) . . . . ? C22 Fe2 C16 C15 160.2(3) . . . . ? C20 Fe2 C16 C15 76.4(4) . . . . ? C17 Fe2 C16 C15 -119.7(4) . . . . ? C21 Fe2 C16 C15 117.7(3) . . . . ? C14 Fe2 C16 C15 -38.1(3) . . . . ? C19 Fe2 C16 C15 41.9(8) . . . . ? C15 C16 C17 C18 0.0(6) . . . . ? Fe2 C16 C17 C18 -59.2(4) . . . . ? C15 C16 C17 Fe2 59.2(4) . . . . ? C23 Fe2 C17 C18 -80.8(4) . . . . ? C22 Fe2 C17 C18 -122.8(3) . . . . ? C20 Fe2 C17 C18 166.3(6) . . . . ? C21 Fe2 C17 C18 -163.3(3) . . . . ? C14 Fe2 C17 C18 38.1(3) . . . . ? C16 Fe2 C17 C18 119.4(4) . . . . ? C15 Fe2 C17 C18 82.0(3) . . . . ? C19 Fe2 C17 C18 -48.1(6) . . . . ? C23 Fe2 C17 C16 159.8(3) . . . . ? C18 Fe2 C17 C16 -119.4(4) . . . . ? C22 Fe2 C17 C16 117.8(3) . . . . ? C20 Fe2 C17 C16 46.9(8) . . . . ? C21 Fe2 C17 C16 77.3(4) . . . . ? C14 Fe2 C17 C16 -81.2(3) . . . . ? C15 Fe2 C17 C16 -37.4(3) . . . . ? C19 Fe2 C17 C16 -167.5(4) . . . . ? C16 C17 C18 C14 -0.6(6) . . . . ? Fe2 C17 C18 C14 -60.1(3) . . . . ? C16 C17 C18 Fe2 59.5(4) . . . . ? C15 C14 C18 C17 1.0(5) . . . . ? C13 C14 C18 C17 177.9(4) . . . . ? Fe2 C14 C18 C17 60.3(3) . . . . ? C15 C14 C18 Fe2 -59.3(3) . . . . ? C13 C14 C18 Fe2 117.6(5) . . . . ? C23 Fe2 C18 C17 116.7(4) . . . . ? C22 Fe2 C18 C17 75.6(4) . . . . ? C20 Fe2 C18 C17 -169.3(5) . . . . ? C21 Fe2 C18 C17 46.0(8) . . . . ? C14 Fe2 C18 C17 -118.9(5) . . . . ? C16 Fe2 C18 C17 -37.6(3) . . . . ? C15 Fe2 C18 C17 -81.3(3) . . . . ? C19 Fe2 C18 C17 158.6(3) . . . . ? C23 Fe2 C18 C14 -124.4(3) . . . . ? C22 Fe2 C18 C14 -165.4(3) . . . . ? C20 Fe2 C18 C14 -50.4(7) . . . . ? C17 Fe2 C18 C14 118.9(5) . . . . ? C21 Fe2 C18 C14 164.9(6) . . . . ? C16 Fe2 C18 C14 81.4(3) . . . . ? C15 Fe2 C18 C14 37.6(3) . . . . ? C19 Fe2 C18 C14 -82.5(4) . . . . ? C18 Fe2 C19 C23 -80.1(4) . . . . ? C22 Fe2 C19 C23 37.4(3) . . . . ? C20 Fe2 C19 C23 118.5(4) . . . . ? C17 Fe2 C19 C23 -46.1(6) . . . . ? C21 Fe2 C19 C23 80.9(3) . . . . ? C14 Fe2 C19 C23 -123.2(3) . . . . ? C16 Fe2 C19 C23 162.9(6) . . . . ? C15 Fe2 C19 C23 -164.6(3) . . . . ? C23 Fe2 C19 C20 -118.5(4) . . . . ? C18 Fe2 C19 C20 161.4(3) . . . . ? C22 Fe2 C19 C20 -81.0(3) . . . . ? C17 Fe2 C19 C20 -164.6(4) . . . . ? C21 Fe2 C19 C20 -37.6(3) . . . . ? C14 Fe2 C19 C20 118.3(3) . . . . ? C16 Fe2 C19 C20 44.4(8) . . . . ? C15 Fe2 C19 C20 76.9(4) . . . . ? C23 Fe2 C19 C24 117.8(6) . . . . ? C18 Fe2 C19 C24 37.7(6) . . . . ? C22 Fe2 C19 C24 155.2(6) . . . . ? C20 Fe2 C19 C24 -123.7(6) . . . . ? C17 Fe2 C19 C24 71.6(7) . . . . ? C21 Fe2 C19 C24 -161.3(6) . . . . ? C14 Fe2 C19 C24 -5.4(5) . . . . ? C16 Fe2 C19 C24 -79.3(9) . . . . ? C15 Fe2 C19 C24 -46.9(6) . . . . ? C23 C19 C20 C21 1.5(6) . . . . ? C24 C19 C20 C21 178.4(5) . . . . ? Fe2 C19 C20 C21 60.3(3) . . . . ? C23 C19 C20 Fe2 -58.7(3) . . . . ? C24 C19 C20 Fe2 118.1(5) . . . . ? C23 Fe2 C20 C21 -80.8(4) . . . . ? C18 Fe2 C20 C21 -163.0(5) . . . . ? C22 Fe2 C20 C21 -37.1(3) . . . . ? C17 Fe2 C20 C21 40.0(8) . . . . ? C14 Fe2 C20 C21 160.5(3) . . . . ? C16 Fe2 C20 C21 75.8(4) . . . . ? C15 Fe2 C20 C21 117.7(4) . . . . ? C19 Fe2 C20 C21 -118.7(5) . . . . ? C23 Fe2 C20 C19 37.9(3) . . . . ? C18 Fe2 C20 C19 -44.3(7) . . . . ? C22 Fe2 C20 C19 81.6(3) . . . . ? C17 Fe2 C20 C19 158.7(6) . . . . ? C21 Fe2 C20 C19 118.7(5) . . . . ? C14 Fe2 C20 C19 -80.8(4) . . . . ? C16 Fe2 C20 C19 -165.5(3) . . . . ? C15 Fe2 C20 C19 -123.6(3) . . . . ? C19 C20 C21 C22 -1.4(6) . . . . ? Fe2 C20 C21 C22 59.0(4) . . . . ? C19 C20 C21 Fe2 -60.3(3) . . . . ? C23 Fe2 C21 C20 82.1(4) . . . . ? C18 Fe2 C21 C20 159.4(6) . . . . ? C22 Fe2 C21 C20 120.0(5) . . . . ? C17 Fe2 C21 C20 -166.0(3) . . . . ? C14 Fe2 C21 C20 -46.5(7) . . . . ? C16 Fe2 C21 C20 -124.1(3) . . . . ? C15 Fe2 C21 C20 -81.4(4) . . . . ? C19 Fe2 C21 C20 38.3(3) . . . . ? C23 Fe2 C21 C22 -37.9(3) . . . . ? C18 Fe2 C21 C22 39.5(9) . . . . ? C20 Fe2 C21 C22 -120.0(5) . . . . ? C17 Fe2 C21 C22 74.0(4) . . . . ? C14 Fe2 C21 C22 -166.5(5) . . . . ? C16 Fe2 C21 C22 115.9(4) . . . . ? C15 Fe2 C21 C22 158.7(3) . . . . ? C19 Fe2 C21 C22 -81.7(4) . . . . ? C20 C21 C22 C23 0.7(6) . . . . ? Fe2 C21 C22 C23 59.7(4) . . . . ? C20 C21 C22 Fe2 -59.1(4) . . . . ? C23 Fe2 C22 C21 118.7(5) . . . . ? C18 Fe2 C22 C21 -165.5(3) . . . . ? C20 Fe2 C22 C21 37.0(3) . . . . ? C17 Fe2 C22 C21 -124.7(4) . . . . ? C14 Fe2 C22 C21 163.4(6) . . . . ? C16 Fe2 C22 C21 -82.8(4) . . . . ? C15 Fe2 C22 C21 -49.8(7) . . . . ? C19 Fe2 C22 C21 81.3(4) . . . . ? C18 Fe2 C22 C23 75.8(4) . . . . ? C20 Fe2 C22 C23 -81.7(4) . . . . ? C17 Fe2 C22 C23 116.6(4) . . . . ? C21 Fe2 C22 C23 -118.7(5) . . . . ? C14 Fe2 C22 C23 44.6(8) . . . . ? C16 Fe2 C22 C23 158.4(3) . . . . ? C15 Fe2 C22 C23 -168.6(5) . . . . ? C19 Fe2 C22 C23 -37.5(3) . . . . ? C21 C22 C23 C19 0.3(6) . . . . ? Fe2 C22 C23 C19 60.4(4) . . . . ? C21 C22 C23 Fe2 -60.1(4) . . . . ? C20 C19 C23 C22 -1.2(6) . . . . ? C24 C19 C23 C22 -178.2(5) . . . . ? Fe2 C19 C23 C22 -60.0(4) . . . . ? C20 C19 C23 Fe2 58.8(3) . . . . ? C24 C19 C23 Fe2 -118.3(5) . . . . ? C18 Fe2 C23 C22 -122.8(3) . . . . ? C20 Fe2 C23 C22 81.1(4) . . . . ? C17 Fe2 C23 C22 -81.1(4) . . . . ? C21 Fe2 C23 C22 37.7(3) . . . . ? C14 Fe2 C23 C22 -164.1(3) . . . . ? C16 Fe2 C23 C22 -48.9(6) . . . . ? C15 Fe2 C23 C22 164.6(6) . . . . ? C19 Fe2 C23 C22 119.4(5) . . . . ? C18 Fe2 C23 C19 117.8(3) . . . . ? C22 Fe2 C23 C19 -119.4(5) . . . . ? C20 Fe2 C23 C19 -38.3(3) . . . . ? C17 Fe2 C23 C19 159.4(3) . . . . ? C21 Fe2 C23 C19 -81.7(3) . . . . ? C14 Fe2 C23 C19 76.4(4) . . . . ? C16 Fe2 C23 C19 -168.3(5) . . . . ? C15 Fe2 C23 C19 45.2(8) . . . . ? C23 C19 C24 C25 -173.8(6) . . . . ? C20 C19 C24 C25 9.9(9) . . . . ? Fe2 C19 C24 C25 99.7(7) . . . . ? C19 C24 C25 C26 -176.1(5) . . . . ? C24 C25 C26 C31 -174.2(6) . . . . ? C24 C25 C26 C27 9.1(9) . . . . ? C31 C26 C27 C28 0.5(9) . . . . ? C25 C26 C27 C28 177.2(5) . . . . ? C26 C27 C28 C29 0.1(9) . . . . ? C27 C28 C29 C30 0.0(9) . . . . ? C27 C28 C29 C32 -178.7(6) . . . . ? C28 C29 C30 C31 -0.9(9) . . . . ? C32 C29 C30 C31 177.9(6) . . . . ? C29 C30 C31 C26 1.6(9) . . . . ? C27 C26 C31 C30 -1.3(9) . . . . ? C25 C26 C31 C30 -178.2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.404 _refine_diff_density_min -0.585 _refine_diff_density_rms 0.072 data_mjdiome _database_code_CSD 209331 _chemical_name_common ; (1,1'-ferrocenedicarboxaldehyde-di((eta$5!-cyclopentadienyl) (eta$6!-4-methoxiphenylhydrazone)iron(ii)))hexaflurophosphate ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; {1,1'-ferrocenedicarboxaldehyde-di[(\h^5^-cyclopentadienyl) (\h^6^-4-methoxiphenylhydrazone)iron(II)]}hexaflurophosphate ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H18 F6 Fe1.50 N2 O P' _chemical_formula_weight 507.09 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 12.5730(11) _cell_length_b 16.5448(14) _cell_length_c 19.0521(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3963.2(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_preparation 'Dichloromethane/Diethylether 1/1' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.700 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2048 _exptl_absorpt_coefficient_mu 1.260 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 27421 _diffrn_reflns_av_R_equivalents 0.0944 _diffrn_reflns_av_sigmaI/netI 0.2081 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 28.00 _reflns_number_total 4559 _reflns_number_gt 1292 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _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^)+(0.0483P)^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 0.00000(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4559 _refine_ls_number_parameters 264 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1291 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.0991 _refine_ls_wR_factor_gt 0.0951 _refine_ls_goodness_of_fit_ref 0.606 _refine_ls_restrained_S_all 0.606 _refine_ls_shift/su_max 15.000 _refine_ls_shift/su_mean 0.057 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 P1 P 0.95242(15) 0.17466(9) 0.60689(8) 0.1098(5) Uani 1 1 d . . . F5 F 0.9178(3) 0.13717(19) 0.67694(16) 0.1829(14) Uani 1 1 d . . . F1 F 0.9890(3) 0.21584(19) 0.53651(16) 0.1696(13) Uani 1 1 d . . . F3 F 1.0423(4) 0.1171(3) 0.6021(2) 0.238(2) Uani 1 1 d . . . C18 C 0.9146(4) 0.4941(4) 0.4083(3) 0.0985(15) Uani 1 1 d . . . H18 H 0.9370 0.4712 0.3662 0.118 Uiso 1 1 calc R . . C14 C 0.8590(3) 0.4550(3) 0.4634(3) 0.0781(13) Uani 1 1 d . . . C13 C 0.8305(3) 0.3720(3) 0.4677(3) 0.0831(13) Uani 1 1 d . . . H13 H 0.8082 0.3517 0.5108 0.100 Uiso 1 1 calc R . . C15 C 0.8417(3) 0.5121(3) 0.5177(3) 0.0979(15) Uani 1 1 d . . . H15 H 0.8077 0.5018 0.5601 0.117 Uiso 1 1 calc R . . F2 F 1.0152(4) 0.2362(3) 0.64618(19) 0.238(2) Uani 1 1 d . . . F4 F 0.8812(4) 0.1204(3) 0.5662(2) 0.260(2) Uani 1 1 d . . . C17 C 0.9291(4) 0.5753(4) 0.4301(4) 0.117(2) Uani 1 1 d . . . H17 H 0.9633 0.6152 0.4041 0.141 Uiso 1 1 calc R . . F6 F 0.8613(4) 0.2346(3) 0.6108(2) 0.277(3) Uani 1 1 d . . . C16 C 0.8842(4) 0.5864(4) 0.4968(4) 0.118(2) Uani 1 1 d . . . H16 H 0.8830 0.6342 0.5224 0.141 Uiso 1 1 calc R . . C2 C 1.0858(4) 0.1998(5) 0.3080(7) 0.116(2) Uani 1 1 d . . . H2 H 1.0835 0.2502 0.2863 0.139 Uiso 1 1 calc R . . Fe1 Fe 0.95688(4) 0.13234(3) 0.32861(3) 0.0695(2) Uani 1 1 d . . . Fe2 Fe 1.0000 0.5000 0.5000 0.0831(3) Uani 1 2 d S . . C6 C 0.8201(3) 0.1878(3) 0.3756(2) 0.0706(12) Uiso 1 1 d . . . C7 C 0.8323(3) 0.2103(2) 0.3063(2) 0.0761(12) Uani 1 1 d . . . H7 H 0.8348 0.2647 0.2940 0.091 Uiso 1 1 calc R . . C9 C 0.8388(3) 0.0683(3) 0.2724(3) 0.0800(13) Uani 1 1 d . . . C11 C 0.8301(3) 0.1060(3) 0.3935(2) 0.0754(12) Uani 1 1 d . . . H11 H 0.8311 0.0912 0.4406 0.090 Uiso 1 1 calc R . . N1 N 0.8086(2) 0.2440(2) 0.42752(18) 0.0884(10) Uani 1 1 d . . . H1N H 0.7854 0.2295 0.4681 0.106 Uiso 1 1 calc R . . O1 O 0.8449(2) 0.0162(2) 0.21729(17) 0.1028(10) Uani 1 1 d . . . C10 C 0.8384(3) 0.0463(3) 0.3424(3) 0.0766(12) Uani 1 1 d . . . H10 H 0.8438 -0.0078 0.3552 0.092 Uiso 1 1 calc R . . N2 N 0.8339(2) 0.3241(2) 0.4154(2) 0.0812(10) Uani 1 1 d . . . C8 C 0.8409(3) 0.1502(3) 0.2547(2) 0.0777(12) Uani 1 1 d . . . H8 H 0.8482 0.1652 0.2079 0.093 Uiso 1 1 calc R . . C1 C 1.0807(4) 0.1864(8) 0.3769(7) 0.143(3) Uani 1 1 d . . . H1 H 1.0749 0.2255 0.4118 0.172 Uiso 1 1 calc R . . C4 C 1.0947(4) 0.0697(4) 0.3245(9) 0.140(3) Uani 1 1 d . . . H4 H 1.1001 0.0145 0.3159 0.168 Uiso 1 1 calc R . . C5 C 1.0857(5) 0.1036(10) 0.3869(6) 0.167(5) Uani 1 1 d . . . H5 H 1.0832 0.0768 0.4298 0.201 Uiso 1 1 calc R . . C3 C 1.0946(4) 0.1285(9) 0.2752(3) 0.123(2) Uani 1 1 d . . . H3 H 1.0998 0.1208 0.2270 0.148 Uiso 1 1 calc R . . C12 C 0.8410(4) -0.0679(3) 0.2316(3) 0.139(2) Uani 1 1 d . . . H12A H 0.8457 -0.0974 0.1883 0.208 Uiso 1 1 calc R . . H12B H 0.7753 -0.0806 0.2546 0.208 Uiso 1 1 calc R . . H12C H 0.8995 -0.0824 0.2614 0.208 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 P1 0.1473(14) 0.0870(10) 0.0953(12) -0.0004(10) -0.0124(12) 0.0060(13) F5 0.211(3) 0.215(3) 0.122(3) 0.057(2) 0.012(2) -0.037(3) F1 0.225(3) 0.172(3) 0.111(2) 0.029(2) 0.003(2) -0.005(3) F3 0.251(5) 0.227(4) 0.235(4) 0.073(3) 0.053(3) 0.143(4) C18 0.077(3) 0.107(5) 0.111(4) 0.043(4) -0.032(3) -0.006(3) C14 0.056(3) 0.060(3) 0.118(4) -0.005(3) -0.030(3) 0.009(3) C13 0.056(3) 0.094(4) 0.099(4) -0.003(3) -0.010(3) 0.009(3) C15 0.067(3) 0.081(4) 0.146(5) -0.010(4) -0.029(3) 0.017(3) F2 0.366(6) 0.196(4) 0.151(3) -0.026(3) -0.012(3) -0.139(4) F4 0.318(6) 0.291(5) 0.170(3) -0.032(3) -0.066(4) -0.159(5) C17 0.095(4) 0.076(4) 0.181(6) 0.045(5) -0.066(4) -0.014(3) F6 0.296(6) 0.304(6) 0.231(5) 0.031(4) 0.011(5) 0.171(6) C16 0.091(4) 0.075(4) 0.188(6) -0.010(5) -0.069(4) 0.017(3) C2 0.063(3) 0.097(5) 0.187(8) 0.032(6) -0.004(5) -0.028(3) Fe1 0.0442(3) 0.0810(4) 0.0832(4) 0.0070(3) 0.0001(3) -0.0058(3) Fe2 0.0631(5) 0.0676(5) 0.1186(7) 0.0129(6) -0.0290(5) 0.0022(5) C7 0.060(3) 0.068(3) 0.101(4) 0.005(3) -0.019(2) -0.001(2) C9 0.049(3) 0.079(4) 0.112(5) -0.017(4) -0.007(3) 0.000(2) C11 0.054(3) 0.078(3) 0.095(3) 0.011(3) 0.013(2) -0.011(2) N1 0.067(2) 0.086(3) 0.113(3) 0.002(2) 0.020(2) -0.012(2) O1 0.094(2) 0.094(3) 0.121(3) -0.018(2) -0.0178(19) 0.0070(19) C10 0.051(3) 0.075(3) 0.104(4) 0.000(3) 0.007(3) -0.011(2) N2 0.060(2) 0.071(3) 0.113(3) 0.000(2) -0.004(2) -0.003(2) C8 0.061(3) 0.091(4) 0.081(3) 0.005(3) -0.018(2) -0.005(3) C1 0.048(4) 0.244(10) 0.138(8) -0.090(8) -0.011(5) -0.022(5) C4 0.048(3) 0.095(5) 0.275(11) 0.037(8) 0.016(6) 0.010(3) C5 0.057(4) 0.316(16) 0.129(7) 0.085(10) -0.013(5) 0.015(7) C3 0.043(3) 0.223(8) 0.104(5) -0.045(7) 0.014(3) -0.025(5) C12 0.151(5) 0.085(4) 0.181(5) -0.023(4) -0.046(4) 0.018(3) _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 P1 F3 1.480(4) . ? P1 F4 1.487(4) . ? P1 F2 1.490(4) . ? P1 F6 1.517(4) . ? P1 F5 1.535(3) . ? P1 F1 1.573(3) . ? C18 C17 1.418(6) . ? C18 C14 1.418(5) . ? C18 Fe2 2.053(4) . ? C14 C15 1.418(6) . ? C14 C13 1.421(5) . ? C14 Fe2 2.045(4) . ? C13 N2 1.275(4) . ? C15 C16 1.399(6) . ? C15 Fe2 2.029(4) . ? C17 C16 1.403(6) . ? C17 Fe2 2.029(5) . ? C16 Fe2 2.041(5) . ? C2 C1 1.334(8) . ? C2 C3 1.339(7) . ? C2 Fe1 2.007(5) . ? Fe1 C3 2.009(5) . ? Fe1 C1 2.017(6) . ? Fe1 C4 2.020(5) . ? Fe1 C5 2.021(7) . ? Fe1 C8 2.048(4) . ? Fe1 C11 2.064(4) . ? Fe1 C7 2.073(4) . ? Fe1 C10 2.077(4) . ? Fe1 C9 2.116(5) . ? Fe1 C6 2.144(4) . ? Fe2 C15 2.029(4) 5_766 ? Fe2 C17 2.029(5) 5_766 ? Fe2 C16 2.041(5) 5_766 ? Fe2 C14 2.045(4) 5_766 ? Fe2 C18 2.053(4) 5_766 ? C6 N1 1.366(4) . ? C6 C7 1.380(5) . ? C6 C11 1.401(5) . ? C7 C8 1.402(5) . ? C9 O1 1.360(5) . ? C9 C10 1.384(5) . ? C9 C8 1.397(5) . ? C11 C10 1.390(5) . ? N1 N2 1.382(4) . ? O1 C12 1.419(4) . ? C1 C5 1.384(9) . ? C4 C5 1.319(9) . ? C4 C3 1.353(7) . ? 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 F3 P1 F4 92.2(3) . . ? F3 P1 F2 93.8(3) . . ? F4 P1 F2 173.8(3) . . ? F3 P1 F6 179.0(3) . . ? F4 P1 F6 88.0(3) . . ? F2 P1 F6 85.9(3) . . ? F3 P1 F5 90.6(2) . . ? F4 P1 F5 92.2(2) . . ? F2 P1 F5 89.4(2) . . ? F6 P1 F5 90.4(2) . . ? F3 P1 F1 90.2(2) . . ? F4 P1 F1 89.6(2) . . ? F2 P1 F1 88.7(2) . . ? F6 P1 F1 88.8(2) . . ? F5 P1 F1 178.0(2) . . ? C17 C18 C14 106.2(5) . . ? C17 C18 Fe2 68.8(3) . . ? C14 C18 Fe2 69.4(2) . . ? C15 C14 C18 108.2(5) . . ? C15 C14 C13 124.2(6) . . ? C18 C14 C13 127.5(5) . . ? C15 C14 Fe2 69.0(2) . . ? C18 C14 Fe2 70.1(2) . . ? C13 C14 Fe2 123.4(3) . . ? N2 C13 C14 123.2(5) . . ? C16 C15 C14 108.6(5) . . ? C16 C15 Fe2 70.4(3) . . ? C14 C15 Fe2 70.2(2) . . ? C16 C17 C18 109.8(6) . . ? C16 C17 Fe2 70.3(3) . . ? C18 C17 Fe2 70.6(3) . . ? C15 C16 C17 107.2(6) . . ? C15 C16 Fe2 69.4(3) . . ? C17 C16 Fe2 69.4(3) . . ? C1 C2 C3 108.4(7) . . ? C1 C2 Fe1 71.1(3) . . ? C3 C2 Fe1 70.6(3) . . ? C2 Fe1 C3 38.95(19) . . ? C2 Fe1 C1 38.7(2) . . ? C3 Fe1 C1 65.2(2) . . ? C2 Fe1 C4 65.5(2) . . ? C3 Fe1 C4 39.2(2) . . ? C1 Fe1 C4 65.4(3) . . ? C2 Fe1 C5 65.9(3) . . ? C3 Fe1 C5 65.2(3) . . ? C1 Fe1 C5 40.1(3) . . ? C4 Fe1 C5 38.1(3) . . ? C2 Fe1 C8 111.1(3) . . ? C3 Fe1 C8 105.7(2) . . ? C1 Fe1 C8 143.0(5) . . ? C4 Fe1 C8 131.2(5) . . ? C5 Fe1 C8 169.2(4) . . ? C2 Fe1 C11 149.2(4) . . ? C3 Fe1 C11 164.2(4) . . ? C1 Fe1 C11 114.6(4) . . ? C4 Fe1 C11 125.2(4) . . ? C5 Fe1 C11 103.9(3) . . ? C8 Fe1 C11 83.82(16) . . ? C2 Fe1 C7 102.9(2) . . ? C3 Fe1 C7 124.5(4) . . ? C1 Fe1 C7 113.6(4) . . ? C4 Fe1 C7 163.6(4) . . ? C5 Fe1 C7 149.8(5) . . ? C8 Fe1 C7 39.77(13) . . ? C11 Fe1 C7 70.77(15) . . ? C2 Fe1 C10 170.1(3) . . ? C3 Fe1 C10 131.4(4) . . ? C1 Fe1 C10 143.1(5) . . ? C4 Fe1 C10 105.6(2) . . ? C5 Fe1 C10 110.1(4) . . ? C8 Fe1 C10 71.08(16) . . ? C11 Fe1 C10 39.22(13) . . ? C7 Fe1 C10 84.87(15) . . ? C2 Fe1 C9 138.2(4) . . ? C3 Fe1 C9 109.4(3) . . ? C1 Fe1 C9 174.1(2) . . ? C4 Fe1 C9 109.0(3) . . ? C5 Fe1 C9 136.3(5) . . ? C8 Fe1 C9 39.17(14) . . ? C11 Fe1 C9 69.84(17) . . ? C7 Fe1 C9 71.19(16) . . ? C10 Fe1 C9 38.53(14) . . ? C2 Fe1 C6 119.4(3) . . ? C3 Fe1 C6 156.3(5) . . ? C1 Fe1 C6 103.8(2) . . ? C4 Fe1 C6 157.4(5) . . ? C5 Fe1 C6 120.9(4) . . ? C8 Fe1 C6 69.79(16) . . ? C11 Fe1 C6 38.84(14) . . ? C7 Fe1 C6 38.16(13) . . ? C10 Fe1 C6 70.44(16) . . ? C9 Fe1 C6 82.12(17) . . ? C15 Fe2 C15 180.0(3) . 5_766 ? C15 Fe2 C17 112.5(2) . 5_766 ? C15 Fe2 C17 67.5(2) 5_766 5_766 ? C15 Fe2 C17 67.5(2) . . ? C15 Fe2 C17 112.5(2) 5_766 . ? C17 Fe2 C17 180.0(3) 5_766 . ? C15 Fe2 C16 139.80(17) . 5_766 ? C15 Fe2 C16 40.20(17) 5_766 5_766 ? C17 Fe2 C16 40.31(18) 5_766 5_766 ? C17 Fe2 C16 139.69(18) . 5_766 ? C15 Fe2 C16 40.20(17) . . ? C15 Fe2 C16 139.80(17) 5_766 . ? C17 Fe2 C16 139.69(18) 5_766 . ? C17 Fe2 C16 40.31(18) . . ? C16 Fe2 C16 180.0(4) 5_766 . ? C15 Fe2 C14 40.73(16) . . ? C15 Fe2 C14 139.27(16) 5_766 . ? C17 Fe2 C14 112.37(19) 5_766 . ? C17 Fe2 C14 67.63(19) . . ? C16 Fe2 C14 111.9(2) 5_766 . ? C16 Fe2 C14 68.1(2) . . ? C15 Fe2 C14 139.27(16) . 5_766 ? C15 Fe2 C14 40.73(16) 5_766 5_766 ? C17 Fe2 C14 67.63(19) 5_766 5_766 ? C17 Fe2 C14 112.37(19) . 5_766 ? C16 Fe2 C14 68.1(2) 5_766 5_766 ? C16 Fe2 C14 111.9(2) . 5_766 ? C14 Fe2 C14 180.0 . 5_766 ? C15 Fe2 C18 111.52(19) . 5_766 ? C15 Fe2 C18 68.48(19) 5_766 5_766 ? C17 Fe2 C18 40.63(18) 5_766 5_766 ? C17 Fe2 C18 139.37(18) . 5_766 ? C16 Fe2 C18 68.6(2) 5_766 5_766 ? C16 Fe2 C18 111.4(2) . 5_766 ? C14 Fe2 C18 139.51(15) . 5_766 ? C14 Fe2 C18 40.49(15) 5_766 5_766 ? C15 Fe2 C18 68.48(19) . . ? C15 Fe2 C18 111.52(19) 5_766 . ? C17 Fe2 C18 139.37(18) 5_766 . ? C17 Fe2 C18 40.63(18) . . ? C16 Fe2 C18 111.4(2) 5_766 . ? C16 Fe2 C18 68.6(2) . . ? C14 Fe2 C18 40.49(15) . . ? C14 Fe2 C18 139.51(15) 5_766 . ? C18 Fe2 C18 180.000(1) 5_766 . ? N1 C6 C7 121.3(4) . . ? N1 C6 C11 119.4(4) . . ? C7 C6 C11 118.9(4) . . ? N1 C6 Fe1 132.8(3) . . ? C7 C6 Fe1 68.1(2) . . ? C11 C6 Fe1 67.5(2) . . ? C6 C7 C8 119.2(4) . . ? C6 C7 Fe1 73.7(2) . . ? C8 C7 Fe1 69.2(2) . . ? O1 C9 C10 125.3(5) . . ? O1 C9 C8 115.3(5) . . ? C10 C9 C8 119.2(4) . . ? O1 C9 Fe1 131.9(3) . . ? C10 C9 Fe1 69.2(2) . . ? C8 C9 Fe1 67.8(2) . . ? C10 C11 C6 121.5(4) . . ? C10 C11 Fe1 70.9(2) . . ? C6 C11 Fe1 73.7(2) . . ? C6 N1 N2 120.5(4) . . ? C9 O1 C12 118.1(4) . . ? C9 C10 C11 119.3(4) . . ? C9 C10 Fe1 72.3(3) . . ? C11 C10 Fe1 69.9(2) . . ? C13 N2 N1 117.2(4) . . ? C9 C8 C7 121.2(4) . . ? C9 C8 Fe1 73.0(3) . . ? C7 C8 Fe1 71.1(2) . . ? C2 C1 C5 107.3(9) . . ? C2 C1 Fe1 70.2(3) . . ? C5 C1 Fe1 70.1(4) . . ? C5 C4 C3 108.6(8) . . ? C5 C4 Fe1 71.0(4) . . ? C3 C4 Fe1 69.9(3) . . ? C4 C5 C1 107.5(10) . . ? C4 C5 Fe1 70.9(4) . . ? C1 C5 Fe1 69.8(4) . . ? C2 C3 C4 108.1(6) . . ? C2 C3 Fe1 70.4(3) . . ? C4 C3 Fe1 70.8(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 C17 C18 C14 C15 -0.6(4) . . . . ? Fe2 C18 C14 C15 58.7(3) . . . . ? C17 C18 C14 C13 -176.7(4) . . . . ? Fe2 C18 C14 C13 -117.4(4) . . . . ? C17 C18 C14 Fe2 -59.2(3) . . . . ? C15 C14 C13 N2 170.6(4) . . . . ? C18 C14 C13 N2 -13.9(6) . . . . ? Fe2 C14 C13 N2 -103.4(5) . . . . ? C18 C14 C15 C16 0.8(5) . . . . ? C13 C14 C15 C16 177.1(4) . . . . ? Fe2 C14 C15 C16 60.1(3) . . . . ? C18 C14 C15 Fe2 -59.3(3) . . . . ? C13 C14 C15 Fe2 116.9(4) . . . . ? C14 C18 C17 C16 0.1(5) . . . . ? Fe2 C18 C17 C16 -59.6(4) . . . . ? C14 C18 C17 Fe2 59.7(3) . . . . ? C14 C15 C16 C17 -0.7(5) . . . . ? Fe2 C15 C16 C17 59.3(4) . . . . ? C14 C15 C16 Fe2 -60.1(3) . . . . ? C18 C17 C16 C15 0.4(6) . . . . ? Fe2 C17 C16 C15 -59.4(3) . . . . ? C18 C17 C16 Fe2 59.7(3) . . . . ? C1 C2 Fe1 C3 -118.4(7) . . . . ? C3 C2 Fe1 C1 118.4(7) . . . . ? C1 C2 Fe1 C4 -80.6(5) . . . . ? C3 C2 Fe1 C4 37.8(4) . . . . ? C1 C2 Fe1 C5 -38.6(5) . . . . ? C3 C2 Fe1 C5 79.8(4) . . . . ? C1 C2 Fe1 C8 152.6(6) . . . . ? C3 C2 Fe1 C8 -89.0(6) . . . . ? C1 C2 Fe1 C11 37.7(8) . . . . ? C3 C2 Fe1 C11 156.1(6) . . . . ? C1 C2 Fe1 C7 111.8(7) . . . . ? C3 C2 Fe1 C7 -129.9(6) . . . . ? C1 C2 Fe1 C10 -107(2) . . . . ? C3 C2 Fe1 C10 12(3) . . . . ? C1 C2 Fe1 C9 -172.1(6) . . . . ? C3 C2 Fe1 C9 -53.8(7) . . . . ? C1 C2 Fe1 C6 74.6(7) . . . . ? C3 C2 Fe1 C6 -167.1(6) . . . . ? C16 C15 Fe2 C15 -143(100) . . . 5_766 ? C14 C15 Fe2 C15 -24(100) . . . 5_766 ? C16 C15 Fe2 C17 142.1(3) . . . 5_766 ? C14 C15 Fe2 C17 -98.7(3) . . . 5_766 ? C16 C15 Fe2 C17 -37.9(3) . . . . ? C14 C15 Fe2 C17 81.3(3) . . . . ? C16 C15 Fe2 C16 180.0 . . . 5_766 ? C14 C15 Fe2 C16 -60.8(5) . . . 5_766 ? C14 C15 Fe2 C16 119.2(5) . . . . ? C16 C15 Fe2 C14 -119.2(5) . . . . ? C16 C15 Fe2 C14 60.8(5) . . . 5_766 ? C14 C15 Fe2 C14 180.0 . . . 5_766 ? C16 C15 Fe2 C18 98.1(4) . . . 5_766 ? C14 C15 Fe2 C18 -142.6(3) . . . 5_766 ? C16 C15 Fe2 C18 -81.9(4) . . . . ? C14 C15 Fe2 C18 37.4(3) . . . . ? C16 C17 Fe2 C15 37.8(3) . . . . ? C18 C17 Fe2 C15 -82.7(3) . . . . ? C16 C17 Fe2 C15 -142.2(3) . . . 5_766 ? C18 C17 Fe2 C15 97.3(3) . . . 5_766 ? C16 C17 Fe2 C17 0(100) . . . 5_766 ? C18 C17 Fe2 C17 0(100) . . . 5_766 ? C16 C17 Fe2 C16 180.000(2) . . . 5_766 ? C18 C17 Fe2 C16 59.5(5) . . . 5_766 ? C18 C17 Fe2 C16 -120.5(5) . . . . ? C16 C17 Fe2 C14 82.0(4) . . . . ? C18 C17 Fe2 C14 -38.4(3) . . . . ? C16 C17 Fe2 C14 -98.0(4) . . . 5_766 ? C18 C17 Fe2 C14 141.6(3) . . . 5_766 ? C16 C17 Fe2 C18 -59.5(5) . . . 5_766 ? C18 C17 Fe2 C18 180.000(2) . . . 5_766 ? C16 C17 Fe2 C18 120.5(5) . . . . ? C17 C16 Fe2 C15 -118.6(5) . . . . ? C15 C16 Fe2 C15 180.0 . . . 5_766 ? C17 C16 Fe2 C15 61.4(5) . . . 5_766 ? C15 C16 Fe2 C17 -61.4(5) . . . 5_766 ? C17 C16 Fe2 C17 180.000(2) . . . 5_766 ? C15 C16 Fe2 C17 118.6(5) . . . . ? C15 C16 Fe2 C16 11.8(2) . . . 5_766 ? C17 C16 Fe2 C16 -106.8(5) . . . 5_766 ? C15 C16 Fe2 C14 37.9(3) . . . . ? C17 C16 Fe2 C14 -80.8(4) . . . . ? C15 C16 Fe2 C14 -142.1(3) . . . 5_766 ? C17 C16 Fe2 C14 99.2(4) . . . 5_766 ? C15 C16 Fe2 C18 -98.4(3) . . . 5_766 ? C17 C16 Fe2 C18 142.9(3) . . . 5_766 ? C15 C16 Fe2 C18 81.6(3) . . . . ? C17 C16 Fe2 C18 -37.1(3) . . . . ? C18 C14 Fe2 C15 119.6(4) . . . . ? C13 C14 Fe2 C15 -118.0(7) . . . . ? C15 C14 Fe2 C15 180.0 . . . 5_766 ? C18 C14 Fe2 C15 -60.4(4) . . . 5_766 ? C13 C14 Fe2 C15 62.0(7) . . . 5_766 ? C15 C14 Fe2 C17 98.9(3) . . . 5_766 ? C18 C14 Fe2 C17 -141.4(3) . . . 5_766 ? C13 C14 Fe2 C17 -19.0(6) . . . 5_766 ? C15 C14 Fe2 C17 -81.1(3) . . . . ? C18 C14 Fe2 C17 38.6(3) . . . . ? C13 C14 Fe2 C17 161.0(6) . . . . ? C15 C14 Fe2 C16 142.6(3) . . . 5_766 ? C18 C14 Fe2 C16 -97.7(3) . . . 5_766 ? C13 C14 Fe2 C16 24.7(6) . . . 5_766 ? C15 C14 Fe2 C16 -37.4(3) . . . . ? C18 C14 Fe2 C16 82.3(3) . . . . ? C13 C14 Fe2 C16 -155.3(6) . . . . ? C15 C14 Fe2 C14 -60.8(4) . . . 5_766 ? C18 C14 Fe2 C14 58.8(5) . . . 5_766 ? C13 C14 Fe2 C14 -178.8(4) . . . 5_766 ? C15 C14 Fe2 C18 60.4(4) . . . 5_766 ? C18 C14 Fe2 C18 180.0 . . . 5_766 ? C13 C14 Fe2 C18 -57.6(6) . . . 5_766 ? C15 C14 Fe2 C18 -119.6(4) . . . . ? C13 C14 Fe2 C18 122.4(6) . . . . ? C17 C18 Fe2 C15 80.1(3) . . . . ? C14 C18 Fe2 C15 -37.6(3) . . . . ? C17 C18 Fe2 C15 -99.9(3) . . . 5_766 ? C14 C18 Fe2 C15 142.4(3) . . . 5_766 ? C17 C18 Fe2 C17 180.000(2) . . . 5_766 ? C14 C18 Fe2 C17 62.3(5) . . . 5_766 ? C14 C18 Fe2 C17 -117.7(5) . . . . ? C17 C18 Fe2 C16 -143.2(3) . . . 5_766 ? C14 C18 Fe2 C16 99.1(3) . . . 5_766 ? C17 C18 Fe2 C16 36.8(3) . . . . ? C14 C18 Fe2 C16 -80.9(3) . . . . ? C17 C18 Fe2 C14 117.7(5) . . . . ? C17 C18 Fe2 C14 -62.3(5) . . . 5_766 ? C14 C18 Fe2 C14 180.0 . . . 5_766 ? C17 C18 Fe2 C18 13(100) . . . 5_766 ? C14 C18 Fe2 C18 -104(100) . . . 5_766 ? C2 Fe1 C6 N1 -40.7(6) . . . . ? C3 Fe1 C6 N1 -61.2(7) . . . . ? C1 Fe1 C6 N1 -2.3(7) . . . . ? C4 Fe1 C6 N1 56.0(8) . . . . ? C5 Fe1 C6 N1 37.2(7) . . . . ? C8 Fe1 C6 N1 -144.1(5) . . . . ? C11 Fe1 C6 N1 110.0(6) . . . . ? C7 Fe1 C6 N1 -113.1(6) . . . . ? C10 Fe1 C6 N1 139.5(5) . . . . ? C9 Fe1 C6 N1 177.4(5) . . . . ? C2 Fe1 C6 C7 72.4(4) . . . . ? C3 Fe1 C6 C7 51.9(6) . . . . ? C1 Fe1 C6 C7 110.8(5) . . . . ? C4 Fe1 C6 C7 169.1(5) . . . . ? C5 Fe1 C6 C7 150.3(5) . . . . ? C8 Fe1 C6 C7 -31.0(2) . . . . ? C11 Fe1 C6 C7 -137.0(4) . . . . ? C10 Fe1 C6 C7 -107.4(3) . . . . ? C9 Fe1 C6 C7 -69.5(3) . . . . ? C2 Fe1 C6 C11 -150.6(4) . . . . ? C3 Fe1 C6 C11 -171.2(4) . . . . ? C1 Fe1 C6 C11 -112.3(5) . . . . ? C4 Fe1 C6 C11 -54.0(7) . . . . ? C5 Fe1 C6 C11 -72.7(5) . . . . ? C8 Fe1 C6 C11 105.9(3) . . . . ? C7 Fe1 C6 C11 137.0(4) . . . . ? C10 Fe1 C6 C11 29.6(2) . . . . ? C9 Fe1 C6 C11 67.5(3) . . . . ? N1 C6 C7 C8 -178.3(3) . . . . ? C11 C6 C7 C8 7.9(6) . . . . ? Fe1 C6 C7 C8 54.0(3) . . . . ? N1 C6 C7 Fe1 127.7(4) . . . . ? C11 C6 C7 Fe1 -46.1(3) . . . . ? C2 Fe1 C7 C6 -121.6(5) . . . . ? C3 Fe1 C7 C6 -157.4(4) . . . . ? C1 Fe1 C7 C6 -82.3(5) . . . . ? C4 Fe1 C7 C6 -165.0(10) . . . . ? C5 Fe1 C7 C6 -57.7(6) . . . . ? C8 Fe1 C7 C6 130.9(4) . . . . ? C11 Fe1 C7 C6 27.0(2) . . . . ? C10 Fe1 C7 C6 64.5(3) . . . . ? C9 Fe1 C7 C6 101.5(3) . . . . ? C2 Fe1 C7 C8 107.5(5) . . . . ? C3 Fe1 C7 C8 71.7(4) . . . . ? C1 Fe1 C7 C8 146.8(5) . . . . ? C4 Fe1 C7 C8 64.1(11) . . . . ? C5 Fe1 C7 C8 171.4(5) . . . . ? C11 Fe1 C7 C8 -103.9(3) . . . . ? C10 Fe1 C7 C8 -66.4(3) . . . . ? C9 Fe1 C7 C8 -29.4(2) . . . . ? C6 Fe1 C7 C8 -130.9(4) . . . . ? C2 Fe1 C9 O1 46.1(7) . . . . ? C3 Fe1 C9 O1 13.6(7) . . . . ? C1 Fe1 C9 O1 -10(5) . . . . ? C4 Fe1 C9 O1 -28.0(7) . . . . ? C5 Fe1 C9 O1 -60.4(7) . . . . ? C8 Fe1 C9 O1 104.8(6) . . . . ? C11 Fe1 C9 O1 -149.6(5) . . . . ? C7 Fe1 C9 O1 134.6(5) . . . . ? C10 Fe1 C9 O1 -119.4(6) . . . . ? C6 Fe1 C9 O1 172.3(5) . . . . ? C2 Fe1 C9 C10 165.5(4) . . . . ? C3 Fe1 C9 C10 133.0(5) . . . . ? C1 Fe1 C9 C10 109(5) . . . . ? C4 Fe1 C9 C10 91.3(5) . . . . ? C5 Fe1 C9 C10 59.0(5) . . . . ? C8 Fe1 C9 C10 -135.9(4) . . . . ? C11 Fe1 C9 C10 -30.2(2) . . . . ? C7 Fe1 C9 C10 -106.0(3) . . . . ? C6 Fe1 C9 C10 -68.4(3) . . . . ? C2 Fe1 C9 C8 -58.6(5) . . . . ? C3 Fe1 C9 C8 -91.1(5) . . . . ? C1 Fe1 C9 C8 -115(5) . . . . ? C4 Fe1 C9 C8 -132.8(5) . . . . ? C5 Fe1 C9 C8 -165.2(5) . . . . ? C11 Fe1 C9 C8 105.6(3) . . . . ? C7 Fe1 C9 C8 29.8(2) . . . . ? C10 Fe1 C9 C8 135.9(4) . . . . ? C6 Fe1 C9 C8 67.5(3) . . . . ? N1 C6 C11 C10 177.9(3) . . . . ? C7 C6 C11 C10 -8.2(6) . . . . ? Fe1 C6 C11 C10 -54.6(3) . . . . ? N1 C6 C11 Fe1 -127.6(3) . . . . ? C7 C6 C11 Fe1 46.4(3) . . . . ? C2 Fe1 C11 C10 -170.9(4) . . . . ? C3 Fe1 C11 C10 -60.4(9) . . . . ? C1 Fe1 C11 C10 -146.0(5) . . . . ? C4 Fe1 C11 C10 -69.8(5) . . . . ? C5 Fe1 C11 C10 -104.9(6) . . . . ? C8 Fe1 C11 C10 67.5(3) . . . . ? C7 Fe1 C11 C10 106.1(3) . . . . ? C9 Fe1 C11 C10 29.8(2) . . . . ? C6 Fe1 C11 C10 132.7(4) . . . . ? C2 Fe1 C11 C6 56.4(5) . . . . ? C3 Fe1 C11 C6 166.9(8) . . . . ? C1 Fe1 C11 C6 81.3(5) . . . . ? C4 Fe1 C11 C6 157.6(5) . . . . ? C5 Fe1 C11 C6 122.4(6) . . . . ? C8 Fe1 C11 C6 -65.2(3) . . . . ? C7 Fe1 C11 C6 -26.5(2) . . . . ? C10 Fe1 C11 C6 -132.7(4) . . . . ? C9 Fe1 C11 C6 -102.9(3) . . . . ? C7 C6 N1 N2 -15.6(5) . . . . ? C11 C6 N1 N2 158.2(3) . . . . ? Fe1 C6 N1 N2 72.6(5) . . . . ? C10 C9 O1 C12 6.1(6) . . . . ? C8 C9 O1 C12 -178.8(3) . . . . ? Fe1 C9 O1 C12 99.1(5) . . . . ? O1 C9 C10 C11 -179.0(3) . . . . ? C8 C9 C10 C11 6.1(6) . . . . ? Fe1 C9 C10 C11 53.6(3) . . . . ? O1 C9 C10 Fe1 127.4(4) . . . . ? C8 C9 C10 Fe1 -47.6(3) . . . . ? C6 C11 C10 C9 1.1(6) . . . . ? Fe1 C11 C10 C9 -54.8(3) . . . . ? C6 C11 C10 Fe1 55.9(3) . . . . ? C2 Fe1 C10 C9 -77(2) . . . . ? C3 Fe1 C10 C9 -66.8(5) . . . . ? C1 Fe1 C10 C9 -170.7(4) . . . . ? C4 Fe1 C10 C9 -101.1(5) . . . . ? C5 Fe1 C10 C9 -140.9(5) . . . . ? C8 Fe1 C10 C9 27.7(3) . . . . ? C11 Fe1 C10 C9 131.6(4) . . . . ? C7 Fe1 C10 C9 66.0(3) . . . . ? C6 Fe1 C10 C9 102.3(3) . . . . ? C2 Fe1 C10 C11 152(2) . . . . ? C3 Fe1 C10 C11 161.6(4) . . . . ? C1 Fe1 C10 C11 57.8(5) . . . . ? C4 Fe1 C10 C11 127.3(5) . . . . ? C5 Fe1 C10 C11 87.5(5) . . . . ? C8 Fe1 C10 C11 -103.9(3) . . . . ? C7 Fe1 C10 C11 -65.6(3) . . . . ? C9 Fe1 C10 C11 -131.6(4) . . . . ? C6 Fe1 C10 C11 -29.3(2) . . . . ? C14 C13 N2 N1 177.1(3) . . . . ? C6 N1 N2 C13 -173.9(4) . . . . ? O1 C9 C8 C7 178.3(3) . . . . ? C10 C9 C8 C7 -6.3(6) . . . . ? Fe1 C9 C8 C7 -54.5(3) . . . . ? O1 C9 C8 Fe1 -127.2(3) . . . . ? C10 C9 C8 Fe1 48.2(3) . . . . ? C6 C7 C8 C9 -0.8(6) . . . . ? Fe1 C7 C8 C9 55.4(3) . . . . ? C6 C7 C8 Fe1 -56.2(3) . . . . ? C2 Fe1 C8 C9 142.5(5) . . . . ? C3 Fe1 C8 C9 101.7(5) . . . . ? C1 Fe1 C8 C9 171.0(5) . . . . ? C4 Fe1 C8 C9 67.1(5) . . . . ? C5 Fe1 C8 C9 71(2) . . . . ? C11 Fe1 C8 C9 -65.4(3) . . . . ? C7 Fe1 C8 C9 -132.6(4) . . . . ? C10 Fe1 C8 C9 -27.3(3) . . . . ? C6 Fe1 C8 C9 -102.7(3) . . . . ? C2 Fe1 C8 C7 -84.9(5) . . . . ? C3 Fe1 C8 C7 -125.7(5) . . . . ? C1 Fe1 C8 C7 -56.4(5) . . . . ? C4 Fe1 C8 C7 -160.3(4) . . . . ? C5 Fe1 C8 C7 -156(2) . . . . ? C11 Fe1 C8 C7 67.2(2) . . . . ? C10 Fe1 C8 C7 105.3(3) . . . . ? C9 Fe1 C8 C7 132.6(4) . . . . ? C6 Fe1 C8 C7 29.8(2) . . . . ? C3 C2 C1 C5 -0.5(8) . . . . ? Fe1 C2 C1 C5 60.5(5) . . . . ? C3 C2 C1 Fe1 -61.0(4) . . . . ? C3 Fe1 C1 C2 37.6(4) . . . . ? C4 Fe1 C1 C2 81.0(5) . . . . ? C5 Fe1 C1 C2 117.9(8) . . . . ? C8 Fe1 C1 C2 -45.5(8) . . . . ? C11 Fe1 C1 C2 -159.8(6) . . . . ? C7 Fe1 C1 C2 -81.1(6) . . . . ? C10 Fe1 C1 C2 164.1(5) . . . . ? C9 Fe1 C1 C2 62(5) . . . . ? C6 Fe1 C1 C2 -120.2(6) . . . . ? C2 Fe1 C1 C5 -117.9(8) . . . . ? C3 Fe1 C1 C5 -80.3(6) . . . . ? C4 Fe1 C1 C5 -36.9(5) . . . . ? C8 Fe1 C1 C5 -163.4(6) . . . . ? C11 Fe1 C1 C5 82.3(7) . . . . ? C7 Fe1 C1 C5 161.1(7) . . . . ? C10 Fe1 C1 C5 46.3(9) . . . . ? C9 Fe1 C1 C5 -56(5) . . . . ? C6 Fe1 C1 C5 122.0(7) . . . . ? C2 Fe1 C4 C5 81.6(6) . . . . ? C3 Fe1 C4 C5 119.1(8) . . . . ? C1 Fe1 C4 C5 38.8(6) . . . . ? C8 Fe1 C4 C5 178.8(7) . . . . ? C11 Fe1 C4 C5 -64.9(8) . . . . ? C7 Fe1 C4 C5 129.0(14) . . . . ? C10 Fe1 C4 C5 -102.9(8) . . . . ? C9 Fe1 C4 C5 -143.2(7) . . . . ? C6 Fe1 C4 C5 -26.5(12) . . . . ? C2 Fe1 C4 C3 -37.5(4) . . . . ? C1 Fe1 C4 C3 -80.3(4) . . . . ? C5 Fe1 C4 C3 -119.1(8) . . . . ? C8 Fe1 C4 C3 59.7(7) . . . . ? C11 Fe1 C4 C3 176.0(5) . . . . ? C7 Fe1 C4 C3 9.9(16) . . . . ? C10 Fe1 C4 C3 138.0(6) . . . . ? C9 Fe1 C4 C3 97.7(6) . . . . ? C6 Fe1 C4 C3 -145.6(8) . . . . ? C3 C4 C5 C1 -0.5(8) . . . . ? Fe1 C4 C5 C1 -60.5(5) . . . . ? C3 C4 C5 Fe1 60.0(4) . . . . ? C2 C1 C5 C4 0.6(9) . . . . ? Fe1 C1 C5 C4 61.3(5) . . . . ? C2 C1 C5 Fe1 -60.6(4) . . . . ? C2 Fe1 C5 C4 -80.5(5) . . . . ? C3 Fe1 C5 C4 -37.5(5) . . . . ? C1 Fe1 C5 C4 -117.8(9) . . . . ? C8 Fe1 C5 C4 -5(3) . . . . ? C11 Fe1 C5 C4 130.3(7) . . . . ? C7 Fe1 C5 C4 -154.1(6) . . . . ? C10 Fe1 C5 C4 89.7(7) . . . . ? C9 Fe1 C5 C4 55.1(8) . . . . ? C6 Fe1 C5 C4 168.4(6) . . . . ? C2 Fe1 C5 C1 37.3(5) . . . . ? C3 Fe1 C5 C1 80.3(5) . . . . ? C4 Fe1 C5 C1 117.8(9) . . . . ? C8 Fe1 C5 C1 113(2) . . . . ? C11 Fe1 C5 C1 -111.9(7) . . . . ? C7 Fe1 C5 C1 -36.3(11) . . . . ? C10 Fe1 C5 C1 -152.5(7) . . . . ? C9 Fe1 C5 C1 172.9(6) . . . . ? C6 Fe1 C5 C1 -73.8(7) . . . . ? C1 C2 C3 C4 0.2(6) . . . . ? Fe1 C2 C3 C4 -61.1(4) . . . . ? C1 C2 C3 Fe1 61.3(4) . . . . ? C5 C4 C3 C2 0.2(7) . . . . ? Fe1 C4 C3 C2 60.9(4) . . . . ? C5 C4 C3 Fe1 -60.7(5) . . . . ? C1 Fe1 C3 C2 -37.3(4) . . . . ? C4 Fe1 C3 C2 -118.2(6) . . . . ? C5 Fe1 C3 C2 -81.7(4) . . . . ? C8 Fe1 C3 C2 104.3(6) . . . . ? C11 Fe1 C3 C2 -130.2(12) . . . . ? C7 Fe1 C3 C2 65.2(6) . . . . ? C10 Fe1 C3 C2 -177.3(5) . . . . ? C9 Fe1 C3 C2 145.3(6) . . . . ? C6 Fe1 C3 C2 29.1(10) . . . . ? C2 Fe1 C3 C4 118.2(6) . . . . ? C1 Fe1 C3 C4 80.8(5) . . . . ? C5 Fe1 C3 C4 36.4(5) . . . . ? C8 Fe1 C3 C4 -137.5(7) . . . . ? C11 Fe1 C3 C4 -12.1(14) . . . . ? C7 Fe1 C3 C4 -176.6(6) . . . . ? C10 Fe1 C3 C4 -59.2(7) . . . . ? C9 Fe1 C3 C4 -96.5(7) . . . . ? C6 Fe1 C3 C4 147.2(8) . . . . ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 0.440 _refine_diff_density_min -0.207 _refine_diff_density_rms 0.073