data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Valerio Zanotti' _publ_contact_author_email VALERIO.ZANOTTI@UNIBO.IT _publ_section_title ; [3+2+1] cycloaddition involving alkynes, CO, and bridging vinyliminium ligands in diiron complexes: a dinuclear version of the D tz reaction? ; loop_ _publ_author_name 'Valerio Zanotti' 'Luigi Busetto' 'Fabio Marchetti' 'Rita Mazzoni' 'Mauro Salmi' 'Stefano Zacchini' # Attachment 'P21N1.CIF' data_p21n _database_code_depnum_ccdc_archive 'CCDC 756445' #TrackingRef 'P21N1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H33 Fe N O2 Si' _chemical_formula_weight 511.50 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.3930(7) _cell_length_b 17.8941(12) _cell_length_c 13.7491(9) _cell_angle_alpha 90.00 _cell_angle_beta 92.8090(10) _cell_angle_gamma 90.00 _cell_volume 2553.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6076 _cell_measurement_theta_min 2.268 _cell_measurement_theta_max 24.8615 _exptl_crystal_description needle _exptl_crystal_colour pale-pink _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.330 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 0.664 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8898 _exptl_absorpt_correction_T_max 0.9306 _exptl_absorpt_process_details "SADABS (Bruker AXS, 2004)'" _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 840 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29162 _diffrn_reflns_av_R_equivalents 0.0870 _diffrn_reflns_av_sigmaI/netI 0.0829 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 28.00 _reflns_number_total 6061 _reflns_number_gt 3488 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX II' _computing_cell_refinement 'Bruker APEX II' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0401P)^2^+0.4461P] 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 6061 _refine_ls_number_parameters 315 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1110 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.1057 _refine_ls_wR_factor_gt 0.0842 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _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 0.45772(4) 0.15463(2) 0.83266(3) 0.02943(12) Uani 1 1 d . . . C7 C 0.6346(3) 0.1293(2) 0.7836(3) 0.0653(11) Uani 1 1 d . . . H7 H 0.6747 0.1544 0.7342 0.078 Uiso 1 1 calc R . . C8 C 0.5544(3) 0.0677(2) 0.7720(3) 0.0558(9) Uani 1 1 d . . . H8 H 0.5313 0.0444 0.7133 0.067 Uiso 1 1 calc R . . C9 C 0.5145(3) 0.04673(18) 0.8626(3) 0.0542(10) Uani 1 1 d . . . H9 H 0.4607 0.0068 0.8754 0.065 Uiso 1 1 calc R . . C10 C 0.5689(4) 0.0958(2) 0.9309(3) 0.0614(11) Uani 1 1 d . . . H10 H 0.5571 0.0950 0.9975 0.074 Uiso 1 1 calc R . . C11 C 0.6444(3) 0.1467(2) 0.8821(4) 0.0712(12) Uani 1 1 d . . . H11 H 0.6927 0.1854 0.9104 0.085 Uiso 1 1 calc R . . C3 C 0.3046(3) 0.17594(15) 0.7337(2) 0.0315(7) Uani 1 1 d . . . H3 H 0.2769 0.1508 0.6773 0.038 Uiso 1 1 calc R . . C2 C 0.3911(3) 0.23628(15) 0.7254(2) 0.0308(6) Uani 1 1 d . . . C1 C 0.4318(3) 0.27987(15) 0.8109(2) 0.0307(6) Uani 1 1 d . . . O1 O 0.50979(19) 0.33480(10) 0.80669(14) 0.0393(5) Uani 1 1 d . . . C6 C 0.3907(2) 0.25194(14) 0.90309(19) 0.0270(6) Uani 1 1 d . . . C5 C 0.3041(2) 0.19123(14) 0.90743(19) 0.0278(6) Uani 1 1 d . . . H5 H 0.2763 0.1767 0.9678 0.033 Uiso 1 1 calc R . . C4 C 0.2581(2) 0.15180(15) 0.82378(19) 0.0298(6) Uani 1 1 d . . . N1 N 0.4435(2) 0.25466(13) 0.63592(17) 0.0412(6) Uani 1 1 d . . . C12 C 0.4214(3) 0.20207(19) 0.5560(2) 0.0546(9) Uani 1 1 d . . . H12A H 0.4463 0.1528 0.5773 0.082 Uiso 1 1 calc R . . H12B H 0.4716 0.2166 0.5024 0.082 Uiso 1 1 calc R . . H12C H 0.3317 0.2022 0.5357 0.082 Uiso 1 1 calc R . . C13 C 0.4330(4) 0.33177(17) 0.6040(2) 0.0575(10) Uani 1 1 d . . . H13A H 0.3465 0.3415 0.5796 0.086 Uiso 1 1 calc R . . H13B H 0.4915 0.3405 0.5533 0.086 Uiso 1 1 calc R . . H13C H 0.4541 0.3644 0.6579 0.086 Uiso 1 1 calc R . . Si1 Si 0.14621(8) 0.06974(5) 0.83428(6) 0.0337(2) Uani 1 1 d . . . C14 C -0.0213(3) 0.1063(2) 0.8205(2) 0.0521(9) Uani 1 1 d . . . H14A H -0.0333 0.1311 0.7588 0.078 Uiso 1 1 calc R . . H14B H -0.0359 0.1411 0.8720 0.078 Uiso 1 1 calc R . . H14C H -0.0811 0.0656 0.8235 0.078 Uiso 1 1 calc R . . C15 C 0.1797(3) 0.00053(17) 0.7382(2) 0.0505(9) Uani 1 1 d . . . H15A H 0.1137 -0.0371 0.7358 0.076 Uiso 1 1 calc R . . H15B H 0.2618 -0.0224 0.7527 0.076 Uiso 1 1 calc R . . H15C H 0.1808 0.0253 0.6763 0.076 Uiso 1 1 calc R . . C16 C 0.1739(3) 0.02802(17) 0.9575(2) 0.0480(8) Uani 1 1 d . . . H16A H 0.1206 -0.0155 0.9630 0.072 Uiso 1 1 calc R . . H16B H 0.1525 0.0639 1.0060 0.072 Uiso 1 1 calc R . . H16C H 0.2628 0.0141 0.9670 0.072 Uiso 1 1 calc R . . C17 C 0.4391(3) 0.29407(15) 0.9957(2) 0.0300(6) Uani 1 1 d . . . O2 O 0.57138(18) 0.31368(11) 0.98849(14) 0.0385(5) Uani 1 1 d D . . H40 H 0.570(3) 0.3314(17) 0.9302(15) 0.058 Uiso 1 1 d D . . C18 C 0.4310(3) 0.24738(15) 1.0886(2) 0.0328(7) Uani 1 1 d . . . C19 C 0.3144(3) 0.23409(16) 1.1312(2) 0.0401(7) Uani 1 1 d . . . H19 H 0.2394 0.2552 1.1037 0.048 Uiso 1 1 calc R . . C20 C 0.3074(4) 0.19020(19) 1.2136(2) 0.0536(9) Uani 1 1 d . . . H20 H 0.2283 0.1809 1.2400 0.064 Uiso 1 1 calc R . . C21 C 0.4183(4) 0.1605(2) 1.2561(3) 0.0641(10) Uani 1 1 d . . . H21 H 0.4145 0.1310 1.3116 0.077 Uiso 1 1 calc R . . C22 C 0.5344(4) 0.17421(19) 1.2168(3) 0.0576(10) Uani 1 1 d . . . H22 H 0.6093 0.1544 1.2462 0.069 Uiso 1 1 calc R . . C23 C 0.5414(3) 0.21730(17) 1.1335(2) 0.0424(8) Uani 1 1 d . . . H23 H 0.6210 0.2261 1.1075 0.051 Uiso 1 1 calc R . . C24 C 0.3582(3) 0.36590(15) 1.0055(2) 0.0311(6) Uani 1 1 d . . . C25 C 0.2344(3) 0.37352(17) 0.9664(2) 0.0398(7) Uani 1 1 d . . . H25 H 0.1968 0.3346 0.9303 0.048 Uiso 1 1 calc R . . C26 C 0.1652(3) 0.43860(19) 0.9803(2) 0.0508(9) Uani 1 1 d . . . H26 H 0.0817 0.4430 0.9534 0.061 Uiso 1 1 calc R . . C27 C 0.2189(4) 0.49630(19) 1.0334(3) 0.0567(10) Uani 1 1 d . . . H27 H 0.1720 0.5398 1.0427 0.068 Uiso 1 1 calc R . . C28 C 0.3418(4) 0.48979(18) 1.0729(3) 0.0577(10) Uani 1 1 d . . . H28 H 0.3787 0.5288 1.1091 0.069 Uiso 1 1 calc R . . C29 C 0.4113(3) 0.42453(17) 1.0587(2) 0.0449(8) Uani 1 1 d . . . H29 H 0.4949 0.4204 1.0855 0.054 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0284(2) 0.0266(2) 0.0335(2) 0.00343(19) 0.00319(16) 0.00381(18) C7 0.039(2) 0.062(3) 0.097(3) 0.029(2) 0.028(2) 0.0200(18) C8 0.058(2) 0.053(2) 0.057(2) -0.0110(19) 0.0018(18) 0.0269(19) C9 0.051(2) 0.0318(19) 0.080(3) 0.0187(19) 0.010(2) 0.0126(16) C10 0.068(3) 0.069(3) 0.046(2) 0.008(2) -0.007(2) 0.038(2) C11 0.033(2) 0.050(2) 0.128(4) -0.007(3) -0.024(2) 0.0145(18) C3 0.0318(15) 0.0321(16) 0.0305(16) -0.0014(12) -0.0005(12) 0.0033(12) C2 0.0358(16) 0.0275(15) 0.0295(16) 0.0039(12) 0.0052(13) 0.0063(12) C1 0.0312(16) 0.0261(15) 0.0348(17) 0.0031(12) 0.0032(13) 0.0064(12) O1 0.0445(12) 0.0325(12) 0.0413(12) 0.0048(9) 0.0067(9) -0.0093(10) C6 0.0246(14) 0.0271(15) 0.0293(16) 0.0027(12) 0.0029(12) 0.0044(11) C5 0.0278(14) 0.0281(15) 0.0280(15) 0.0010(12) 0.0058(12) -0.0009(12) C4 0.0293(14) 0.0294(15) 0.0308(15) 0.0014(13) 0.0030(12) 0.0051(12) N1 0.0574(17) 0.0375(15) 0.0295(14) 0.0030(12) 0.0101(12) 0.0006(13) C12 0.071(2) 0.057(2) 0.0367(19) -0.0052(17) 0.0162(17) -0.0019(19) C13 0.085(3) 0.044(2) 0.043(2) 0.0126(16) 0.0067(18) -0.0070(19) Si1 0.0316(4) 0.0330(5) 0.0368(5) -0.0024(4) 0.0038(4) -0.0038(4) C14 0.0346(19) 0.069(2) 0.053(2) -0.0034(18) 0.0030(16) -0.0023(16) C15 0.058(2) 0.042(2) 0.052(2) -0.0112(16) 0.0046(17) -0.0050(16) C16 0.052(2) 0.0416(19) 0.052(2) 0.0072(16) 0.0089(16) -0.0082(16) C17 0.0279(15) 0.0305(16) 0.0315(16) -0.0006(13) 0.0014(12) -0.0025(12) O2 0.0293(11) 0.0437(12) 0.0422(13) 0.0042(10) -0.0009(10) -0.0064(9) C18 0.0396(17) 0.0283(15) 0.0302(16) -0.0024(12) -0.0009(13) -0.0021(13) C19 0.0466(19) 0.0417(19) 0.0319(17) 0.0007(14) 0.0026(14) 0.0016(15) C20 0.067(2) 0.053(2) 0.043(2) 0.0047(17) 0.0150(18) -0.0023(19) C21 0.090(3) 0.061(2) 0.041(2) 0.0166(19) 0.003(2) 0.005(2) C22 0.066(3) 0.058(2) 0.046(2) 0.0070(18) -0.0151(18) 0.0106(19) C23 0.0424(18) 0.0434(19) 0.0403(18) 0.0007(15) -0.0067(15) -0.0001(15) C24 0.0397(17) 0.0281(16) 0.0256(15) 0.0020(12) 0.0037(13) -0.0011(12) C25 0.0404(18) 0.0353(17) 0.0440(19) -0.0029(14) 0.0054(15) 0.0000(14) C26 0.046(2) 0.052(2) 0.055(2) 0.0072(18) 0.0085(17) 0.0166(17) C27 0.075(3) 0.036(2) 0.061(2) 0.0041(17) 0.025(2) 0.0152(19) C28 0.080(3) 0.035(2) 0.058(2) -0.0110(17) 0.007(2) -0.0062(19) C29 0.054(2) 0.0361(18) 0.045(2) -0.0042(15) -0.0002(16) -0.0022(16) _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 C10 2.028(3) . ? Fe1 C11 2.029(3) . ? Fe1 C7 2.040(3) . ? Fe1 C5 2.049(3) . ? Fe1 C8 2.051(3) . ? Fe1 C9 2.055(3) . ? Fe1 C4 2.073(3) . ? Fe1 C3 2.078(3) . ? Fe1 C6 2.126(3) . ? Fe1 C2 2.166(3) . ? Fe1 C1 2.275(3) . ? C7 C8 1.386(5) . ? C7 C11 1.388(5) . ? C7 H7 0.9300 . ? C8 C9 1.384(5) . ? C8 H8 0.9300 . ? C9 C10 1.386(5) . ? C9 H9 0.9300 . ? C10 C11 1.395(5) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C3 C2 1.413(4) . ? C3 C4 1.419(4) . ? C3 H3 0.9300 . ? C2 N1 1.408(3) . ? C2 C1 1.457(4) . ? C1 O1 1.277(3) . ? C1 C6 1.446(4) . ? C6 C5 1.414(3) . ? C6 C17 1.542(4) . ? C5 C4 1.413(4) . ? C5 H5 0.9300 . ? C4 Si1 1.883(3) . ? N1 C13 1.451(4) . ? N1 C12 1.456(4) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? Si1 C15 1.856(3) . ? Si1 C16 1.860(3) . ? Si1 C14 1.861(3) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 O2 1.427(3) . ? C17 C18 1.533(4) . ? C17 C24 1.546(4) . ? O2 H40 0.862(17) . ? C18 C23 1.385(4) . ? C18 C19 1.392(4) . ? C19 C20 1.383(4) . ? C19 H19 0.9300 . ? C20 C21 1.373(5) . ? C20 H20 0.9300 . ? C21 C22 1.368(5) . ? C21 H21 0.9300 . ? C22 C23 1.385(4) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C25 1.376(4) . ? C24 C29 1.379(4) . ? C25 C26 1.387(4) . ? C25 H25 0.9300 . ? C26 C27 1.368(5) . ? C26 H26 0.9300 . ? C27 C28 1.368(5) . ? C27 H27 0.9300 . ? C28 C29 1.392(4) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? 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 C10 Fe1 C11 40.22(15) . . ? C10 Fe1 C7 67.14(15) . . ? C11 Fe1 C7 39.89(15) . . ? C10 Fe1 C5 105.33(13) . . ? C11 Fe1 C5 127.63(16) . . ? C7 Fe1 C5 166.97(16) . . ? C10 Fe1 C8 66.59(14) . . ? C11 Fe1 C8 66.63(15) . . ? C7 Fe1 C8 39.59(14) . . ? C5 Fe1 C8 148.88(14) . . ? C10 Fe1 C9 39.68(14) . . ? C11 Fe1 C9 66.84(15) . . ? C7 Fe1 C9 66.59(14) . . ? C5 Fe1 C9 115.03(12) . . ? C8 Fe1 C9 39.40(13) . . ? C10 Fe1 C4 124.24(14) . . ? C11 Fe1 C4 162.92(17) . . ? C7 Fe1 C4 152.95(16) . . ? C5 Fe1 C4 40.08(10) . . ? C8 Fe1 C4 117.81(13) . . ? C9 Fe1 C4 105.41(13) . . ? C10 Fe1 C3 157.59(15) . . ? C11 Fe1 C3 157.09(17) . . ? C7 Fe1 C3 119.85(15) . . ? C5 Fe1 C3 71.29(10) . . ? C8 Fe1 C3 104.34(13) . . ? C9 Fe1 C3 120.47(14) . . ? C4 Fe1 C3 39.99(10) . . ? C10 Fe1 C6 108.07(13) . . ? C11 Fe1 C6 103.54(14) . . ? C7 Fe1 C6 130.80(15) . . ? C5 Fe1 C6 39.54(10) . . ? C8 Fe1 C6 169.79(13) . . ? C9 Fe1 C6 140.85(13) . . ? C4 Fe1 C6 72.39(10) . . ? C3 Fe1 C6 83.71(10) . . ? C10 Fe1 C2 162.99(15) . . ? C11 Fe1 C2 122.95(16) . . ? C7 Fe1 C2 100.84(13) . . ? C5 Fe1 C2 83.97(10) . . ? C8 Fe1 C2 112.42(13) . . ? C9 Fe1 C2 148.17(14) . . ? C4 Fe1 C2 71.98(10) . . ? C3 Fe1 C2 38.82(10) . . ? C6 Fe1 C2 69.92(10) . . ? C10 Fe1 C1 131.16(14) . . ? C11 Fe1 C1 102.58(13) . . ? C7 Fe1 C1 106.16(13) . . ? C5 Fe1 C1 70.17(10) . . ? C8 Fe1 C1 138.66(13) . . ? C9 Fe1 C1 169.38(13) . . ? C4 Fe1 C1 84.53(10) . . ? C3 Fe1 C1 69.60(10) . . ? C6 Fe1 C1 38.17(9) . . ? C2 Fe1 C1 38.21(10) . . ? C8 C7 C11 107.8(3) . . ? C8 C7 Fe1 70.63(19) . . ? C11 C7 Fe1 69.6(2) . . ? C8 C7 H7 126.1 . . ? C11 C7 H7 126.1 . . ? Fe1 C7 H7 125.2 . . ? C9 C8 C7 108.5(4) . . ? C9 C8 Fe1 70.44(18) . . ? C7 C8 Fe1 69.8(2) . . ? C9 C8 H8 125.7 . . ? C7 C8 H8 125.7 . . ? Fe1 C8 H8 125.6 . . ? C8 C9 C10 107.9(3) . . ? C8 C9 Fe1 70.16(18) . . ? C10 C9 Fe1 69.12(18) . . ? C8 C9 H9 126.1 . . ? C10 C9 H9 126.1 . . ? Fe1 C9 H9 126.2 . . ? C9 C10 C11 108.0(4) . . ? C9 C10 Fe1 71.20(19) . . ? C11 C10 Fe1 69.9(2) . . ? C9 C10 H10 126.0 . . ? C11 C10 H10 126.0 . . ? Fe1 C10 H10 124.4 . . ? C7 C11 C10 107.8(4) . . ? C7 C11 Fe1 70.5(2) . . ? C10 C11 Fe1 69.8(2) . . ? C7 C11 H11 126.1 . . ? C10 C11 H11 126.1 . . ? Fe1 C11 H11 125.2 . . ? C2 C3 C4 123.3(3) . . ? C2 C3 Fe1 73.96(16) . . ? C4 C3 Fe1 69.84(15) . . ? C2 C3 H3 118.4 . . ? C4 C3 H3 118.4 . . ? Fe1 C3 H3 130.8 . . ? N1 C2 C3 121.6(3) . . ? N1 C2 C1 118.1(2) . . ? C3 C2 C1 120.3(2) . . ? N1 C2 Fe1 128.89(19) . . ? C3 C2 Fe1 67.22(15) . . ? C1 C2 Fe1 74.96(15) . . ? O1 C1 C6 121.5(3) . . ? O1 C1 C2 122.3(2) . . ? C6 C1 C2 115.8(2) . . ? O1 C1 Fe1 133.88(19) . . ? C6 C1 Fe1 65.34(14) . . ? C2 C1 Fe1 66.83(14) . . ? C5 C6 C1 121.3(2) . . ? C5 C6 C17 121.6(2) . . ? C1 C6 C17 117.1(2) . . ? C5 C6 Fe1 67.26(15) . . ? C1 C6 Fe1 76.49(15) . . ? C17 C6 Fe1 132.46(18) . . ? C4 C5 C6 122.7(2) . . ? C4 C5 Fe1 70.90(15) . . ? C6 C5 Fe1 73.20(15) . . ? C4 C5 H5 118.6 . . ? C6 C5 H5 118.6 . . ? Fe1 C5 H5 130.0 . . ? C5 C4 C3 116.3(2) . . ? C5 C4 Si1 120.9(2) . . ? C3 C4 Si1 122.9(2) . . ? C5 C4 Fe1 69.02(15) . . ? C3 C4 Fe1 70.17(15) . . ? Si1 C4 Fe1 129.37(14) . . ? C2 N1 C13 117.4(2) . . ? C2 N1 C12 117.0(2) . . ? C13 N1 C12 112.3(2) . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 Si1 C16 110.77(15) . . ? C15 Si1 C14 111.64(15) . . ? C16 Si1 C14 109.63(15) . . ? C15 Si1 C4 109.14(13) . . ? C16 Si1 C4 108.33(13) . . ? C14 Si1 C4 107.22(14) . . ? Si1 C14 H14A 109.5 . . ? Si1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si1 C15 H15A 109.5 . . ? Si1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si1 C16 H16A 109.5 . . ? Si1 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si1 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O2 C17 C18 106.5(2) . . ? O2 C17 C6 109.9(2) . . ? C18 C17 C6 113.1(2) . . ? O2 C17 C24 109.4(2) . . ? C18 C17 C24 109.2(2) . . ? C6 C17 C24 108.7(2) . . ? C17 O2 H40 100(2) . . ? C23 C18 C19 117.7(3) . . ? C23 C18 C17 120.3(3) . . ? C19 C18 C17 121.9(3) . . ? C20 C19 C18 121.6(3) . . ? C20 C19 H19 119.2 . . ? C18 C19 H19 119.2 . . ? C21 C20 C19 119.4(3) . . ? C21 C20 H20 120.3 . . ? C19 C20 H20 120.3 . . ? C22 C21 C20 120.0(3) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.7(3) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C18 C23 C22 120.5(3) . . ? C18 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C25 C24 C29 118.3(3) . . ? C25 C24 C17 123.4(3) . . ? C29 C24 C17 118.3(3) . . ? C24 C25 C26 120.7(3) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 119.7 . . ? C27 C26 C25 120.5(3) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C26 C27 C28 119.7(3) . . ? C26 C27 H27 120.1 . . ? C28 C27 H27 120.1 . . ? C27 C28 C29 119.8(3) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C24 C29 C28 121.1(3) . . ? C24 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? 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 C10 Fe1 C7 C8 80.4(2) . . . . ? C11 Fe1 C7 C8 118.4(3) . . . . ? C5 Fe1 C7 C8 137.1(5) . . . . ? C9 Fe1 C7 C8 37.1(2) . . . . ? C4 Fe1 C7 C8 -40.7(4) . . . . ? C3 Fe1 C7 C8 -75.8(3) . . . . ? C6 Fe1 C7 C8 175.0(2) . . . . ? C2 Fe1 C7 C8 -112.2(2) . . . . ? C1 Fe1 C7 C8 -151.2(2) . . . . ? C10 Fe1 C7 C11 -38.0(2) . . . . ? C5 Fe1 C7 C11 18.7(7) . . . . ? C8 Fe1 C7 C11 -118.4(3) . . . . ? C9 Fe1 C7 C11 -81.4(2) . . . . ? C4 Fe1 C7 C11 -159.2(3) . . . . ? C3 Fe1 C7 C11 165.8(2) . . . . ? C6 Fe1 C7 C11 56.6(3) . . . . ? C2 Fe1 C7 C11 129.4(2) . . . . ? C1 Fe1 C7 C11 90.4(2) . . . . ? C11 C7 C8 C9 -0.1(4) . . . . ? Fe1 C7 C8 C9 -60.0(2) . . . . ? C11 C7 C8 Fe1 60.0(2) . . . . ? C10 Fe1 C8 C9 37.4(2) . . . . ? C11 Fe1 C8 C9 81.4(3) . . . . ? C7 Fe1 C8 C9 119.3(3) . . . . ? C5 Fe1 C8 C9 -43.4(4) . . . . ? C4 Fe1 C8 C9 -80.3(2) . . . . ? C3 Fe1 C8 C9 -120.9(2) . . . . ? C6 Fe1 C8 C9 97.7(8) . . . . ? C2 Fe1 C8 C9 -161.0(2) . . . . ? C1 Fe1 C8 C9 163.8(2) . . . . ? C10 Fe1 C8 C7 -81.9(3) . . . . ? C11 Fe1 C8 C7 -37.9(2) . . . . ? C5 Fe1 C8 C7 -162.7(3) . . . . ? C9 Fe1 C8 C7 -119.3(3) . . . . ? C4 Fe1 C8 C7 160.4(2) . . . . ? C3 Fe1 C8 C7 119.8(2) . . . . ? C6 Fe1 C8 C7 -21.7(9) . . . . ? C2 Fe1 C8 C7 79.7(3) . . . . ? C1 Fe1 C8 C7 44.5(3) . . . . ? C7 C8 C9 C10 0.6(4) . . . . ? Fe1 C8 C9 C10 -59.0(2) . . . . ? C7 C8 C9 Fe1 59.6(2) . . . . ? C10 Fe1 C9 C8 -119.1(3) . . . . ? C11 Fe1 C9 C8 -80.9(3) . . . . ? C7 Fe1 C9 C8 -37.3(2) . . . . ? C5 Fe1 C9 C8 156.9(2) . . . . ? C4 Fe1 C9 C8 115.3(2) . . . . ? C3 Fe1 C9 C8 74.7(2) . . . . ? C6 Fe1 C9 C8 -163.8(2) . . . . ? C2 Fe1 C9 C8 34.8(4) . . . . ? C1 Fe1 C9 C8 -85.7(8) . . . . ? C11 Fe1 C9 C10 38.3(2) . . . . ? C7 Fe1 C9 C10 81.9(3) . . . . ? C5 Fe1 C9 C10 -83.9(2) . . . . ? C8 Fe1 C9 C10 119.1(3) . . . . ? C4 Fe1 C9 C10 -125.6(2) . . . . ? C3 Fe1 C9 C10 -166.1(2) . . . . ? C6 Fe1 C9 C10 -44.7(3) . . . . ? C2 Fe1 C9 C10 153.9(2) . . . . ? C1 Fe1 C9 C10 33.4(8) . . . . ? C8 C9 C10 C11 -0.9(4) . . . . ? Fe1 C9 C10 C11 -60.6(2) . . . . ? C8 C9 C10 Fe1 59.7(2) . . . . ? C11 Fe1 C10 C9 -118.1(3) . . . . ? C7 Fe1 C10 C9 -80.4(2) . . . . ? C5 Fe1 C10 C9 110.9(2) . . . . ? C8 Fe1 C10 C9 -37.2(2) . . . . ? C4 Fe1 C10 C9 71.5(2) . . . . ? C3 Fe1 C10 C9 32.9(5) . . . . ? C6 Fe1 C10 C9 152.1(2) . . . . ? C2 Fe1 C10 C9 -127.5(4) . . . . ? C1 Fe1 C10 C9 -172.26(19) . . . . ? C7 Fe1 C10 C11 37.7(2) . . . . ? C5 Fe1 C10 C11 -131.0(2) . . . . ? C8 Fe1 C10 C11 80.9(3) . . . . ? C9 Fe1 C10 C11 118.1(3) . . . . ? C4 Fe1 C10 C11 -170.4(2) . . . . ? C3 Fe1 C10 C11 151.0(3) . . . . ? C6 Fe1 C10 C11 -89.7(3) . . . . ? C2 Fe1 C10 C11 -9.4(6) . . . . ? C1 Fe1 C10 C11 -54.1(3) . . . . ? C8 C7 C11 C10 -0.5(4) . . . . ? Fe1 C7 C11 C10 60.1(2) . . . . ? C8 C7 C11 Fe1 -60.6(2) . . . . ? C9 C10 C11 C7 0.9(4) . . . . ? Fe1 C10 C11 C7 -60.5(2) . . . . ? C9 C10 C11 Fe1 61.4(2) . . . . ? C10 Fe1 C11 C7 118.5(3) . . . . ? C5 Fe1 C11 C7 -174.8(2) . . . . ? C8 Fe1 C11 C7 37.6(2) . . . . ? C9 Fe1 C11 C7 80.7(2) . . . . ? C4 Fe1 C11 C7 146.6(4) . . . . ? C3 Fe1 C11 C7 -33.2(5) . . . . ? C6 Fe1 C11 C7 -139.5(2) . . . . ? C2 Fe1 C11 C7 -64.8(3) . . . . ? C1 Fe1 C11 C7 -100.2(2) . . . . ? C7 Fe1 C11 C10 -118.5(3) . . . . ? C5 Fe1 C11 C10 66.8(3) . . . . ? C8 Fe1 C11 C10 -80.8(2) . . . . ? C9 Fe1 C11 C10 -37.8(2) . . . . ? C4 Fe1 C11 C10 28.1(6) . . . . ? C3 Fe1 C11 C10 -151.6(3) . . . . ? C6 Fe1 C11 C10 102.1(2) . . . . ? C2 Fe1 C11 C10 176.7(2) . . . . ? C1 Fe1 C11 C10 141.3(2) . . . . ? C10 Fe1 C3 C2 -171.0(3) . . . . ? C11 Fe1 C3 C2 -44.6(4) . . . . ? C7 Fe1 C3 C2 -68.5(2) . . . . ? C5 Fe1 C3 C2 104.12(17) . . . . ? C8 Fe1 C3 C2 -108.07(19) . . . . ? C9 Fe1 C3 C2 -147.28(18) . . . . ? C4 Fe1 C3 C2 135.5(2) . . . . ? C6 Fe1 C3 C2 65.55(16) . . . . ? C1 Fe1 C3 C2 28.96(15) . . . . ? C10 Fe1 C3 C4 53.5(4) . . . . ? C11 Fe1 C3 C4 179.9(3) . . . . ? C7 Fe1 C3 C4 156.01(19) . . . . ? C5 Fe1 C3 C4 -31.42(15) . . . . ? C8 Fe1 C3 C4 116.39(18) . . . . ? C9 Fe1 C3 C4 77.2(2) . . . . ? C6 Fe1 C3 C4 -69.98(16) . . . . ? C2 Fe1 C3 C4 -135.5(2) . . . . ? C1 Fe1 C3 C4 -106.58(17) . . . . ? C4 C3 C2 N1 174.6(2) . . . . ? Fe1 C3 C2 N1 122.8(2) . . . . ? C4 C3 C2 C1 -3.3(4) . . . . ? Fe1 C3 C2 C1 -55.1(2) . . . . ? C4 C3 C2 Fe1 51.9(2) . . . . ? C10 Fe1 C2 N1 55.2(6) . . . . ? C11 Fe1 C2 N1 48.0(3) . . . . ? C7 Fe1 C2 N1 11.7(3) . . . . ? C5 Fe1 C2 N1 179.5(3) . . . . ? C8 Fe1 C2 N1 -27.9(3) . . . . ? C9 Fe1 C2 N1 -51.0(4) . . . . ? C4 Fe1 C2 N1 -141.3(3) . . . . ? C3 Fe1 C2 N1 -113.0(3) . . . . ? C6 Fe1 C2 N1 141.4(3) . . . . ? C1 Fe1 C2 N1 114.2(3) . . . . ? C10 Fe1 C2 C3 168.2(4) . . . . ? C11 Fe1 C2 C3 161.0(2) . . . . ? C7 Fe1 C2 C3 124.8(2) . . . . ? C5 Fe1 C2 C3 -67.47(17) . . . . ? C8 Fe1 C2 C3 85.1(2) . . . . ? C9 Fe1 C2 C3 62.1(3) . . . . ? C4 Fe1 C2 C3 -28.26(16) . . . . ? C6 Fe1 C2 C3 -105.56(17) . . . . ? C1 Fe1 C2 C3 -132.8(2) . . . . ? C10 Fe1 C2 C1 -59.0(5) . . . . ? C11 Fe1 C2 C1 -66.2(2) . . . . ? C7 Fe1 C2 C1 -102.4(2) . . . . ? C5 Fe1 C2 C1 65.34(16) . . . . ? C8 Fe1 C2 C1 -142.08(18) . . . . ? C9 Fe1 C2 C1 -165.1(2) . . . . ? C4 Fe1 C2 C1 104.56(17) . . . . ? C3 Fe1 C2 C1 132.8(2) . . . . ? C6 Fe1 C2 C1 27.26(15) . . . . ? N1 C2 C1 O1 2.0(4) . . . . ? C3 C2 C1 O1 180.0(2) . . . . ? Fe1 C2 C1 O1 128.4(3) . . . . ? N1 C2 C1 C6 -171.1(2) . . . . ? C3 C2 C1 C6 6.9(4) . . . . ? Fe1 C2 C1 C6 -44.6(2) . . . . ? N1 C2 C1 Fe1 -126.4(2) . . . . ? C3 C2 C1 Fe1 51.6(2) . . . . ? C10 Fe1 C1 O1 47.2(3) . . . . ? C11 Fe1 C1 O1 14.8(3) . . . . ? C7 Fe1 C1 O1 -26.3(3) . . . . ? C5 Fe1 C1 O1 140.6(3) . . . . ? C8 Fe1 C1 O1 -54.0(4) . . . . ? C9 Fe1 C1 O1 19.4(9) . . . . ? C4 Fe1 C1 O1 179.1(3) . . . . ? C3 Fe1 C1 O1 -142.7(3) . . . . ? C6 Fe1 C1 O1 110.8(3) . . . . ? C2 Fe1 C1 O1 -113.3(3) . . . . ? C10 Fe1 C1 C6 -63.6(2) . . . . ? C11 Fe1 C1 C6 -96.0(2) . . . . ? C7 Fe1 C1 C6 -137.1(2) . . . . ? C5 Fe1 C1 C6 29.78(15) . . . . ? C8 Fe1 C1 C6 -164.8(2) . . . . ? C9 Fe1 C1 C6 -91.4(7) . . . . ? C4 Fe1 C1 C6 68.28(16) . . . . ? C3 Fe1 C1 C6 106.50(17) . . . . ? C2 Fe1 C1 C6 135.9(2) . . . . ? C10 Fe1 C1 C2 160.55(19) . . . . ? C11 Fe1 C1 C2 128.1(2) . . . . ? C7 Fe1 C1 C2 87.0(2) . . . . ? C5 Fe1 C1 C2 -106.11(17) . . . . ? C8 Fe1 C1 C2 59.3(2) . . . . ? C9 Fe1 C1 C2 132.7(7) . . . . ? C4 Fe1 C1 C2 -67.61(16) . . . . ? C3 Fe1 C1 C2 -29.38(16) . . . . ? C6 Fe1 C1 C2 -135.9(2) . . . . ? O1 C1 C6 C5 179.8(2) . . . . ? C2 C1 C6 C5 -7.0(4) . . . . ? Fe1 C1 C6 C5 -52.4(2) . . . . ? O1 C1 C6 C17 3.2(4) . . . . ? C2 C1 C6 C17 176.4(2) . . . . ? Fe1 C1 C6 C17 131.1(2) . . . . ? O1 C1 C6 Fe1 -127.8(2) . . . . ? C2 C1 C6 Fe1 45.3(2) . . . . ? C10 Fe1 C6 C5 -92.4(2) . . . . ? C11 Fe1 C6 C5 -134.0(2) . . . . ? C7 Fe1 C6 C5 -167.4(2) . . . . ? C8 Fe1 C6 C5 -149.3(7) . . . . ? C9 Fe1 C6 C5 -64.2(2) . . . . ? C4 Fe1 C6 C5 28.77(16) . . . . ? C3 Fe1 C6 C5 68.08(16) . . . . ? C2 Fe1 C6 C5 105.49(17) . . . . ? C1 Fe1 C6 C5 132.8(2) . . . . ? C10 Fe1 C6 C1 134.84(19) . . . . ? C11 Fe1 C6 C1 93.2(2) . . . . ? C7 Fe1 C6 C1 59.8(2) . . . . ? C5 Fe1 C6 C1 -132.8(2) . . . . ? C8 Fe1 C6 C1 77.9(7) . . . . ? C9 Fe1 C6 C1 163.0(2) . . . . ? C4 Fe1 C6 C1 -104.01(17) . . . . ? C3 Fe1 C6 C1 -64.70(16) . . . . ? C2 Fe1 C6 C1 -27.29(15) . . . . ? C10 Fe1 C6 C17 20.3(3) . . . . ? C11 Fe1 C6 C17 -21.3(3) . . . . ? C7 Fe1 C6 C17 -54.7(3) . . . . ? C5 Fe1 C6 C17 112.7(3) . . . . ? C8 Fe1 C6 C17 -36.6(8) . . . . ? C9 Fe1 C6 C17 48.5(3) . . . . ? C4 Fe1 C6 C17 141.5(3) . . . . ? C3 Fe1 C6 C17 -179.2(2) . . . . ? C2 Fe1 C6 C17 -141.8(3) . . . . ? C1 Fe1 C6 C17 -114.5(3) . . . . ? C1 C6 C5 C4 3.5(4) . . . . ? C17 C6 C5 C4 179.9(2) . . . . ? Fe1 C6 C5 C4 -53.1(2) . . . . ? C1 C6 C5 Fe1 56.6(2) . . . . ? C17 C6 C5 Fe1 -127.0(2) . . . . ? C10 Fe1 C5 C4 -125.46(19) . . . . ? C11 Fe1 C5 C4 -163.44(19) . . . . ? C7 Fe1 C5 C4 -178.5(5) . . . . ? C8 Fe1 C5 C4 -55.5(3) . . . . ? C9 Fe1 C5 C4 -84.3(2) . . . . ? C3 Fe1 C5 C4 31.35(15) . . . . ? C6 Fe1 C5 C4 134.6(2) . . . . ? C2 Fe1 C5 C4 69.04(16) . . . . ? C1 Fe1 C5 C4 105.74(17) . . . . ? C10 Fe1 C5 C6 100.0(2) . . . . ? C11 Fe1 C5 C6 62.0(2) . . . . ? C7 Fe1 C5 C6 47.0(6) . . . . ? C8 Fe1 C5 C6 169.9(2) . . . . ? C9 Fe1 C5 C6 141.15(18) . . . . ? C4 Fe1 C5 C6 -134.6(2) . . . . ? C3 Fe1 C5 C6 -103.21(17) . . . . ? C2 Fe1 C5 C6 -65.53(16) . . . . ? C1 Fe1 C5 C6 -28.83(15) . . . . ? C6 C5 C4 C3 0.6(4) . . . . ? Fe1 C5 C4 C3 -53.5(2) . . . . ? C6 C5 C4 Si1 178.4(2) . . . . ? Fe1 C5 C4 Si1 124.22(19) . . . . ? C6 C5 C4 Fe1 54.1(2) . . . . ? C2 C3 C4 C5 -0.7(4) . . . . ? Fe1 C3 C4 C5 53.0(2) . . . . ? C2 C3 C4 Si1 -178.4(2) . . . . ? Fe1 C3 C4 Si1 -124.7(2) . . . . ? C2 C3 C4 Fe1 -53.6(2) . . . . ? C10 Fe1 C4 C5 71.8(2) . . . . ? C11 Fe1 C4 C5 50.2(5) . . . . ? C7 Fe1 C4 C5 179.2(3) . . . . ? C8 Fe1 C4 C5 151.20(17) . . . . ? C9 Fe1 C4 C5 110.74(18) . . . . ? C3 Fe1 C4 C5 -129.9(2) . . . . ? C6 Fe1 C4 C5 -28.41(15) . . . . ? C2 Fe1 C4 C5 -102.43(17) . . . . ? C1 Fe1 C4 C5 -65.45(16) . . . . ? C10 Fe1 C4 C3 -158.25(18) . . . . ? C11 Fe1 C4 C3 -179.8(4) . . . . ? C7 Fe1 C4 C3 -50.8(3) . . . . ? C5 Fe1 C4 C3 129.9(2) . . . . ? C8 Fe1 C4 C3 -78.9(2) . . . . ? C9 Fe1 C4 C3 -119.33(19) . . . . ? C6 Fe1 C4 C3 101.51(17) . . . . ? C2 Fe1 C4 C3 27.50(16) . . . . ? C1 Fe1 C4 C3 64.48(16) . . . . ? C10 Fe1 C4 Si1 -41.5(3) . . . . ? C11 Fe1 C4 Si1 -63.1(5) . . . . ? C7 Fe1 C4 Si1 65.9(3) . . . . ? C5 Fe1 C4 Si1 -113.3(2) . . . . ? C8 Fe1 C4 Si1 37.9(2) . . . . ? C9 Fe1 C4 Si1 -2.6(2) . . . . ? C3 Fe1 C4 Si1 116.8(3) . . . . ? C6 Fe1 C4 Si1 -141.7(2) . . . . ? C2 Fe1 C4 Si1 144.3(2) . . . . ? C1 Fe1 C4 Si1 -178.77(19) . . . . ? C3 C2 N1 C13 128.6(3) . . . . ? C1 C2 N1 C13 -53.5(4) . . . . ? Fe1 C2 N1 C13 -146.5(2) . . . . ? C3 C2 N1 C12 -9.5(4) . . . . ? C1 C2 N1 C12 168.5(3) . . . . ? Fe1 C2 N1 C12 75.5(3) . . . . ? C5 C4 Si1 C15 -146.6(2) . . . . ? C3 C4 Si1 C15 31.0(3) . . . . ? Fe1 C4 Si1 C15 -59.4(2) . . . . ? C5 C4 Si1 C16 -25.9(3) . . . . ? C3 C4 Si1 C16 151.7(2) . . . . ? Fe1 C4 Si1 C16 61.3(2) . . . . ? C5 C4 Si1 C14 92.3(2) . . . . ? C3 C4 Si1 C14 -90.1(2) . . . . ? Fe1 C4 Si1 C14 179.51(17) . . . . ? C5 C6 C17 O2 142.0(2) . . . . ? C1 C6 C17 O2 -41.4(3) . . . . ? Fe1 C6 C17 O2 55.0(3) . . . . ? C5 C6 C17 C18 23.1(3) . . . . ? C1 C6 C17 C18 -160.3(2) . . . . ? Fe1 C6 C17 C18 -63.9(3) . . . . ? C5 C6 C17 C24 -98.3(3) . . . . ? C1 C6 C17 C24 78.2(3) . . . . ? Fe1 C6 C17 C24 174.70(19) . . . . ? O2 C17 C18 C23 -15.5(3) . . . . ? C6 C17 C18 C23 105.3(3) . . . . ? C24 C17 C18 C23 -133.5(3) . . . . ? O2 C17 C18 C19 164.0(2) . . . . ? C6 C17 C18 C19 -75.2(3) . . . . ? C24 C17 C18 C19 46.0(3) . . . . ? C23 C18 C19 C20 -2.3(4) . . . . ? C17 C18 C19 C20 178.2(3) . . . . ? C18 C19 C20 C21 1.7(5) . . . . ? C19 C20 C21 C22 -0.2(5) . . . . ? C20 C21 C22 C23 -0.7(6) . . . . ? C19 C18 C23 C22 1.4(4) . . . . ? C17 C18 C23 C22 -179.1(3) . . . . ? C21 C22 C23 C18 0.1(5) . . . . ? O2 C17 C24 C25 145.8(3) . . . . ? C18 C17 C24 C25 -98.0(3) . . . . ? C6 C17 C24 C25 25.8(4) . . . . ? O2 C17 C24 C29 -36.3(3) . . . . ? C18 C17 C24 C29 79.9(3) . . . . ? C6 C17 C24 C29 -156.3(2) . . . . ? C29 C24 C25 C26 0.0(4) . . . . ? C17 C24 C25 C26 177.9(3) . . . . ? C24 C25 C26 C27 -0.2(5) . . . . ? C25 C26 C27 C28 0.1(5) . . . . ? C26 C27 C28 C29 0.0(5) . . . . ? C25 C24 C29 C28 0.1(5) . . . . ? C17 C24 C29 C28 -177.9(3) . . . . ? C27 C28 C29 C24 -0.2(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2 H40 O1 0.862(17) 1.78(2) 2.578(3) 153(3) . _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.294 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.062