# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_Cambridge 1475 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Marc Walter' _publ_contact_author_email marc.walter@tu-bs.de _publ_section_title ; Reactivity Studies on [Cp'FeI]2: From Iron Hydrides to P4-Activation ; loop_ _publ_author_name M.Walter P.White # Attachment '- c06398.cif' data_c06398 _database_code_depnum_ccdc_archive 'CCDC 738662' #TrackingRef '- c06398.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H61 Fe2' _chemical_formula_sum 'C34 H61 Fe2' _chemical_formula_weight 581.53 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' 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 10.2629(2) _cell_length_b 12.4476(3) _cell_length_c 14.5233(3) _cell_angle_alpha 112.514(2) _cell_angle_beta 91.655(2) _cell_angle_gamma 105.741(2) _cell_volume 1631.16(7) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2791 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 26.51 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.184 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 634 _exptl_absorpt_coefficient_mu 0.908 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8392 _exptl_absorpt_correction_T_max 0.9560 _exptl_absorpt_process_details '(Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12986 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0724 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 27.18 _reflns_number_total 6865 _reflns_number_gt 4633 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 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^)+(0.0440P)^2^+0.7314P] 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 6865 _refine_ls_number_parameters 355 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0839 _refine_ls_R_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.1076 _refine_ls_wR_factor_gt 0.0930 _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 C1 C 1.0788(3) 0.4463(3) 0.1686(2) 0.0178(6) Uani 1 1 d . . . C2 C 1.0904(3) 0.5133(3) 0.2768(2) 0.0191(7) Uani 1 1 d . . . C3 C 0.9537(3) 0.4988(3) 0.2992(2) 0.0207(7) Uani 1 1 d . . . H3 H 0.9306 0.5334 0.3648 0.025 Uiso 1 1 calc R . . C4 C 0.8574(3) 0.4260(3) 0.2107(2) 0.0180(6) Uani 1 1 d . . . C5 C 0.9356(3) 0.3944(3) 0.1307(2) 0.0184(6) Uani 1 1 d . . . H5 H 0.8980 0.3457 0.0619 0.022 Uiso 1 1 calc R . . C6 C 1.0785(3) 0.0300(3) 0.2423(2) 0.0184(6) Uani 1 1 d . . . C7 C 1.0698(3) 0.0914(3) 0.3487(2) 0.0191(7) Uani 1 1 d . . . C8 C 0.9273(3) 0.0714(3) 0.3564(2) 0.0186(6) Uani 1 1 d . . . H8 H 0.8918 0.1016 0.4176 0.022 Uiso 1 1 calc R . . C9 C 0.8468(3) 0.0008(3) 0.2609(2) 0.0181(6) Uani 1 1 d . . . C10 C 0.9397(3) -0.0252(3) 0.1911(2) 0.0187(6) Uani 1 1 d . . . H10 H 0.9139 -0.0725 0.1207 0.022 Uiso 1 1 calc R . . C11 C 1.1855(3) 0.4310(3) 0.0949(2) 0.0198(7) Uani 1 1 d . . . C12 C 1.1122(3) 0.3698(3) -0.0148(2) 0.0252(7) Uani 1 1 d . . . H12A H 1.1802 0.3614 -0.0610 0.038 Uiso 1 1 calc R . . H12B H 1.0600 0.4203 -0.0258 0.038 Uiso 1 1 calc R . . H12C H 1.0497 0.2889 -0.0275 0.038 Uiso 1 1 calc R . . C13 C 1.2662(3) 0.3471(3) 0.1044(2) 0.0257(7) Uani 1 1 d . . . H13A H 1.3115 0.3794 0.1740 0.038 Uiso 1 1 calc R . . H13B H 1.3352 0.3437 0.0589 0.038 Uiso 1 1 calc R . . H13C H 1.2033 0.2648 0.0862 0.038 Uiso 1 1 calc R . . C14 C 1.2825(3) 0.5561(3) 0.1091(3) 0.0273(7) Uani 1 1 d . . . H14A H 1.3403 0.5938 0.1750 0.041 Uiso 1 1 calc R . . H14B H 1.2286 0.6089 0.1055 0.041 Uiso 1 1 calc R . . H14C H 1.3404 0.5455 0.0558 0.041 Uiso 1 1 calc R . . C21 C 1.2114(3) 0.5965(3) 0.3619(2) 0.0229(7) Uani 1 1 d . . . C22 C 1.1695(3) 0.6035(3) 0.4644(2) 0.0277(8) Uani 1 1 d . . . H22A H 1.0972 0.6428 0.4790 0.042 Uiso 1 1 calc R . . H22B H 1.2490 0.6515 0.5172 0.042 Uiso 1 1 calc R . . H22C H 1.1355 0.5209 0.4622 0.042 Uiso 1 1 calc R . . C23 C 1.3403(3) 0.5544(3) 0.3529(3) 0.0279(8) Uani 1 1 d . . . H23A H 1.3158 0.4699 0.3468 0.042 Uiso 1 1 calc R . . H23B H 1.4082 0.6074 0.4132 0.042 Uiso 1 1 calc R . . H23C H 1.3788 0.5592 0.2932 0.042 Uiso 1 1 calc R . . C24 C 1.2480(3) 0.7266(3) 0.3650(3) 0.0281(8) Uani 1 1 d . . . H24A H 1.2828 0.7265 0.3029 0.042 Uiso 1 1 calc R . . H24B H 1.3184 0.7825 0.4231 0.042 Uiso 1 1 calc R . . H24C H 1.1660 0.7534 0.3711 0.042 Uiso 1 1 calc R . . C41 C 0.7027(3) 0.3956(3) 0.2015(2) 0.0199(7) Uani 1 1 d . . . C42 C 0.6493(3) 0.3736(3) 0.2920(2) 0.0278(8) Uani 1 1 d . . . H42A H 0.6701 0.3023 0.2945 0.042 Uiso 1 1 calc R . . H42B H 0.5500 0.3588 0.2854 0.042 Uiso 1 1 calc R . . H42C H 0.6936 0.4456 0.3541 0.042 Uiso 1 1 calc R . . C43 C 0.6328(3) 0.2830(3) 0.1045(2) 0.0253(7) Uani 1 1 d . . . H43A H 0.6620 0.2990 0.0461 0.038 Uiso 1 1 calc R . . H43B H 0.5333 0.2650 0.1005 0.038 Uiso 1 1 calc R . . H43C H 0.6586 0.2129 0.1048 0.038 Uiso 1 1 calc R . . C44 C 0.6673(3) 0.5065(3) 0.1980(3) 0.0247(7) Uani 1 1 d . . . H44A H 0.7107 0.5787 0.2602 0.037 Uiso 1 1 calc R . . H44B H 0.5677 0.4902 0.1914 0.037 Uiso 1 1 calc R . . H44C H 0.7008 0.5214 0.1401 0.037 Uiso 1 1 calc R . . C61 C 1.1963(3) 0.0069(3) 0.1822(2) 0.0194(6) Uani 1 1 d . . . C62 C 1.2243(3) -0.1071(3) 0.1866(2) 0.0237(7) Uani 1 1 d . . . H62A H 1.2610 -0.0886 0.2558 0.036 Uiso 1 1 calc R . . H62B H 1.2910 -0.1300 0.1419 0.036 Uiso 1 1 calc R . . H62C H 1.1388 -0.1749 0.1647 0.036 Uiso 1 1 calc R . . C63 C 1.1548(3) -0.0208(3) 0.0703(2) 0.0243(7) Uani 1 1 d . . . H63A H 1.0793 -0.0973 0.0397 0.036 Uiso 1 1 calc R . . H63B H 1.2333 -0.0285 0.0344 0.036 Uiso 1 1 calc R . . H63C H 1.1253 0.0460 0.0661 0.036 Uiso 1 1 calc R . . C64 C 1.3284(3) 0.1147(3) 0.2182(2) 0.0243(7) Uani 1 1 d . . . H64A H 1.3090 0.1868 0.2167 0.037 Uiso 1 1 calc R . . H64B H 1.3962 0.0942 0.1738 0.037 Uiso 1 1 calc R . . H64C H 1.3647 0.1319 0.2873 0.037 Uiso 1 1 calc R . . C71 C 1.1790(3) 0.1619(3) 0.4440(2) 0.0213(7) Uani 1 1 d . . . C72 C 1.1080(3) 0.1864(3) 0.5390(2) 0.0257(7) Uani 1 1 d . . . H72A H 1.1774 0.2270 0.5993 0.039 Uiso 1 1 calc R . . H72B H 1.0498 0.1088 0.5375 0.039 Uiso 1 1 calc R . . H72C H 1.0515 0.2391 0.5405 0.039 Uiso 1 1 calc R . . C73 C 1.2697(3) 0.0836(3) 0.4505(2) 0.0253(7) Uani 1 1 d . . . H73A H 1.3225 0.0697 0.3942 0.038 Uiso 1 1 calc R . . H73B H 1.2117 0.0050 0.4471 0.038 Uiso 1 1 calc R . . H73C H 1.3326 0.1265 0.5143 0.038 Uiso 1 1 calc R . . C74 C 1.2676(3) 0.2870(3) 0.4520(3) 0.0275(8) Uani 1 1 d . . . H74A H 1.3168 0.2762 0.3939 0.041 Uiso 1 1 calc R . . H74B H 1.3336 0.3271 0.5142 0.041 Uiso 1 1 calc R . . H74C H 1.2089 0.3377 0.4530 0.041 Uiso 1 1 calc R . . C91 C 0.6909(3) -0.0477(3) 0.2363(2) 0.0200(7) Uani 1 1 d . . . C92 C 0.6266(3) 0.0281(3) 0.3217(2) 0.0281(8) Uani 1 1 d . . . H92A H 0.6539 0.0220 0.3843 0.042 Uiso 1 1 calc R . . H92B H 0.5267 -0.0029 0.3045 0.042 Uiso 1 1 calc R . . H92C H 0.6583 0.1138 0.3309 0.042 Uiso 1 1 calc R . . C93 C 0.6454(3) -0.1801(3) 0.2272(3) 0.0275(8) Uani 1 1 d . . . H93A H 0.6831 -0.2306 0.1714 0.041 Uiso 1 1 calc R . . H93B H 0.5453 -0.2119 0.2143 0.041 Uiso 1 1 calc R . . H93C H 0.6790 -0.1822 0.2902 0.041 Uiso 1 1 calc R . . C94 C 0.6415(3) -0.0452(3) 0.1369(2) 0.0273(8) Uani 1 1 d . . . H94A H 0.6703 0.0392 0.1425 0.041 Uiso 1 1 calc R . . H94B H 0.5414 -0.0778 0.1223 0.041 Uiso 1 1 calc R . . H94C H 0.6811 -0.0952 0.0823 0.041 Uiso 1 1 calc R . . Fe1 Fe 0.98357(4) 0.32823(4) 0.23596(3) 0.01708(12) Uani 1 1 d . . . Fe2 Fe 0.97926(4) 0.16273(4) 0.26179(3) 0.01682(12) Uani 1 1 d . . . H100 H 1.106(4) 0.281(4) 0.266(3) 0.053(12) Uiso 1 1 d . . . H101 H 0.942(4) 0.283(4) 0.319(3) 0.064(13) Uiso 1 1 d . . . H102 H 0.932(4) 0.187(4) 0.176(3) 0.068(13) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0124(14) 0.0146(15) 0.0277(17) 0.0109(13) 0.0008(11) 0.0031(12) C2 0.0183(15) 0.0133(15) 0.0286(17) 0.0113(13) 0.0014(12) 0.0053(12) C3 0.0198(16) 0.0174(16) 0.0272(17) 0.0097(14) 0.0047(12) 0.0081(12) C4 0.0143(15) 0.0154(15) 0.0273(17) 0.0096(13) 0.0020(12) 0.0075(12) C5 0.0150(15) 0.0164(16) 0.0235(16) 0.0088(13) -0.0007(11) 0.0036(12) C6 0.0147(15) 0.0132(15) 0.0262(17) 0.0065(13) 0.0003(12) 0.0050(12) C7 0.0153(15) 0.0161(16) 0.0259(16) 0.0082(13) -0.0010(12) 0.0057(12) C8 0.0163(15) 0.0187(16) 0.0239(16) 0.0107(13) 0.0048(12) 0.0068(12) C9 0.0131(14) 0.0143(15) 0.0285(17) 0.0096(13) 0.0023(12) 0.0053(12) C10 0.0133(14) 0.0158(16) 0.0259(17) 0.0082(13) -0.0007(12) 0.0038(12) C11 0.0131(14) 0.0195(16) 0.0296(17) 0.0118(14) 0.0041(12) 0.0065(12) C12 0.0216(16) 0.0253(18) 0.0334(19) 0.0150(15) 0.0089(13) 0.0095(14) C13 0.0192(16) 0.0285(19) 0.0339(19) 0.0138(15) 0.0076(13) 0.0123(14) C14 0.0208(17) 0.0239(18) 0.0368(19) 0.0139(15) 0.0065(14) 0.0039(14) C21 0.0196(16) 0.0192(17) 0.0287(17) 0.0093(14) -0.0005(12) 0.0050(13) C22 0.0259(18) 0.0238(18) 0.0288(18) 0.0063(15) -0.0014(13) 0.0075(14) C23 0.0175(16) 0.0259(19) 0.0364(19) 0.0099(15) -0.0022(13) 0.0055(13) C24 0.0272(18) 0.0188(17) 0.0318(19) 0.0064(15) -0.0034(14) 0.0036(14) C41 0.0158(15) 0.0169(16) 0.0273(17) 0.0097(13) 0.0023(12) 0.0048(12) C42 0.0196(16) 0.035(2) 0.0326(19) 0.0186(16) 0.0067(13) 0.0061(14) C43 0.0175(16) 0.0248(18) 0.0311(18) 0.0087(15) 0.0025(13) 0.0065(13) C44 0.0197(16) 0.0236(18) 0.0387(19) 0.0169(15) 0.0073(13) 0.0121(13) C61 0.0152(15) 0.0196(16) 0.0284(17) 0.0124(14) 0.0055(12) 0.0091(12) C62 0.0187(16) 0.0211(17) 0.0361(19) 0.0127(15) 0.0056(13) 0.0117(13) C63 0.0219(16) 0.0253(18) 0.0279(17) 0.0113(14) 0.0086(13) 0.0092(14) C64 0.0160(16) 0.0240(18) 0.0349(19) 0.0135(15) 0.0045(13) 0.0066(13) C71 0.0163(15) 0.0180(16) 0.0282(17) 0.0075(13) -0.0006(12) 0.0063(12) C72 0.0271(17) 0.0236(18) 0.0248(17) 0.0067(14) -0.0027(13) 0.0104(14) C73 0.0202(16) 0.0286(19) 0.0308(18) 0.0134(15) -0.0005(13) 0.0114(14) C74 0.0235(17) 0.0196(17) 0.0346(19) 0.0085(15) -0.0050(14) 0.0039(13) C91 0.0104(14) 0.0185(16) 0.0304(17) 0.0098(14) 0.0027(12) 0.0036(12) C92 0.0171(16) 0.0285(19) 0.0337(19) 0.0065(15) 0.0014(13) 0.0084(14) C93 0.0158(16) 0.0212(17) 0.044(2) 0.0157(16) 0.0012(14) -0.0006(13) C94 0.0158(16) 0.036(2) 0.0297(18) 0.0145(16) -0.0002(13) 0.0059(14) Fe1 0.0136(2) 0.0149(2) 0.0240(2) 0.00840(19) 0.00137(17) 0.00571(17) Fe2 0.0122(2) 0.0150(2) 0.0246(2) 0.00862(19) 0.00115(17) 0.00545(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C5 1.430(4) . ? C1 C2 1.453(4) . ? C1 C11 1.550(4) . ? C1 Fe1 2.109(3) . ? C2 C3 1.429(4) . ? C2 C21 1.541(4) . ? C2 Fe1 2.099(3) . ? C3 C4 1.414(4) . ? C3 Fe1 2.079(3) . ? C3 H3 0.9500 . ? C4 C5 1.423(4) . ? C4 C41 1.518(4) . ? C4 Fe1 2.112(3) . ? C5 Fe1 2.097(3) . ? C5 H5 0.9500 . ? C6 C10 1.439(4) . ? C6 C7 1.457(4) . ? C6 C61 1.537(4) . ? C6 Fe2 2.101(3) . ? C7 C8 1.430(4) . ? C7 C71 1.545(4) . ? C7 Fe2 2.118(3) . ? C8 C9 1.409(4) . ? C8 Fe2 2.092(3) . ? C8 H8 0.9500 . ? C9 C10 1.419(4) . ? C9 C91 1.526(4) . ? C9 Fe2 2.099(3) . ? C10 Fe2 2.077(3) . ? C10 H10 0.9500 . ? C11 C14 1.536(4) . ? C11 C13 1.540(4) . ? C11 C12 1.541(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C21 C22 1.538(5) . ? C21 C23 1.541(4) . ? C21 C24 1.542(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C41 C42 1.529(4) . ? C41 C43 1.532(4) . ? C41 C44 1.539(4) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C61 C64 1.532(4) . ? C61 C62 1.545(4) . ? C61 C63 1.546(4) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C71 C74 1.534(4) . ? C71 C73 1.543(4) . ? C71 C72 1.545(4) . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C91 C94 1.531(4) . ? C91 C92 1.534(4) . ? C91 C93 1.538(4) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? Fe1 Fe2 2.2205(6) . ? Fe1 H100 1.64(4) . ? Fe1 H101 1.54(4) . ? Fe1 H102 1.56(4) . ? Fe2 H100 1.66(4) . ? Fe2 H101 1.57(4) . ? Fe2 H102 1.49(4) . ? 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 C1 C2 106.5(2) . . ? C5 C1 C11 120.2(3) . . ? C2 C1 C11 133.1(2) . . ? C5 C1 Fe1 69.64(17) . . ? C2 C1 Fe1 69.42(17) . . ? C11 C1 Fe1 128.7(2) . . ? C3 C2 C1 106.4(2) . . ? C3 C2 C21 119.2(3) . . ? C1 C2 C21 134.2(3) . . ? C3 C2 Fe1 69.24(17) . . ? C1 C2 Fe1 70.19(16) . . ? C21 C2 Fe1 128.4(2) . . ? C4 C3 C2 110.8(3) . . ? C4 C3 Fe1 71.57(17) . . ? C2 C3 Fe1 70.75(17) . . ? C4 C3 H3 124.6 . . ? C2 C3 H3 124.6 . . ? Fe1 C3 H3 124.7 . . ? C3 C4 C5 105.8(2) . . ? C3 C4 C41 127.2(3) . . ? C5 C4 C41 126.9(3) . . ? C3 C4 Fe1 69.01(16) . . ? C5 C4 Fe1 69.64(16) . . ? C41 C4 Fe1 129.1(2) . . ? C4 C5 C1 110.4(3) . . ? C4 C5 Fe1 70.85(17) . . ? C1 C5 Fe1 70.61(17) . . ? C4 C5 H5 124.8 . . ? C1 C5 H5 124.8 . . ? Fe1 C5 H5 125.4 . . ? C10 C6 C7 106.1(2) . . ? C10 C6 C61 119.3(3) . . ? C7 C6 C61 134.3(2) . . ? C10 C6 Fe2 68.95(16) . . ? C7 C6 Fe2 70.40(16) . . ? C61 C6 Fe2 128.9(2) . . ? C8 C7 C6 106.5(2) . . ? C8 C7 C71 120.8(3) . . ? C6 C7 C71 132.7(3) . . ? C8 C7 Fe2 69.15(16) . . ? C6 C7 Fe2 69.20(16) . . ? C71 C7 Fe2 128.2(2) . . ? C9 C8 C7 110.9(3) . . ? C9 C8 Fe2 70.62(18) . . ? C7 C8 Fe2 71.12(18) . . ? C9 C8 H8 124.6 . . ? C7 C8 H8 124.6 . . ? Fe2 C8 H8 125.3 . . ? C8 C9 C10 106.2(2) . . ? C8 C9 C91 127.8(3) . . ? C10 C9 C91 125.8(3) . . ? C8 C9 Fe2 70.08(17) . . ? C10 C9 Fe2 69.32(18) . . ? C91 C9 Fe2 128.8(2) . . ? C9 C10 C6 110.4(3) . . ? C9 C10 Fe2 70.96(17) . . ? C6 C10 Fe2 70.78(16) . . ? C9 C10 H10 124.8 . . ? C6 C10 H10 124.8 . . ? Fe2 C10 H10 125.0 . . ? C14 C11 C13 111.1(2) . . ? C14 C11 C12 106.7(3) . . ? C13 C11 C12 105.7(2) . . ? C14 C11 C1 110.7(2) . . ? C13 C11 C1 112.5(3) . . ? C12 C11 C1 109.9(2) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C22 C21 C2 110.2(3) . . ? C22 C21 C23 106.1(2) . . ? C2 C21 C23 114.9(3) . . ? C22 C21 C24 107.4(3) . . ? C2 C21 C24 108.4(2) . . ? C23 C21 C24 109.6(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C4 C41 C42 111.7(2) . . ? C4 C41 C43 111.1(2) . . ? C42 C41 C43 109.3(3) . . ? C4 C41 C44 106.9(2) . . ? C42 C41 C44 108.7(3) . . ? C43 C41 C44 109.1(2) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C64 C61 C6 114.7(3) . . ? C64 C61 C62 110.2(2) . . ? C6 C61 C62 107.8(3) . . ? C64 C61 C63 105.5(3) . . ? C6 C61 C63 110.5(2) . . ? C62 C61 C63 107.9(2) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C61 C64 H64A 109.5 . . ? C61 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C61 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C74 C71 C73 110.6(2) . . ? C74 C71 C7 113.7(3) . . ? C73 C71 C7 110.6(2) . . ? C74 C71 C72 106.3(3) . . ? C73 C71 C72 105.7(3) . . ? C7 C71 C72 109.6(2) . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C71 C74 H74A 109.5 . . ? C71 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C71 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C9 C91 C94 111.0(3) . . ? C9 C91 C92 110.2(2) . . ? C94 C91 C92 109.8(3) . . ? C9 C91 C93 108.1(2) . . ? C94 C91 C93 109.3(3) . . ? C92 C91 C93 108.3(3) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C91 C93 H93A 109.5 . . ? C91 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C91 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C91 C94 H94A 109.5 . . ? C91 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C91 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C3 Fe1 C5 65.62(12) . . ? C3 Fe1 C2 40.01(11) . . ? C5 Fe1 C2 66.83(11) . . ? C3 Fe1 C1 66.85(12) . . ? C5 Fe1 C1 39.75(10) . . ? C2 Fe1 C1 40.39(12) . . ? C3 Fe1 C4 39.42(11) . . ? C5 Fe1 C4 39.51(11) . . ? C2 Fe1 C4 67.55(11) . . ? C1 Fe1 C4 67.42(11) . . ? C3 Fe1 Fe2 144.06(9) . . ? C5 Fe1 Fe2 145.44(9) . . ? C2 Fe1 Fe2 144.73(8) . . ? C1 Fe1 Fe2 145.69(8) . . ? C4 Fe1 Fe2 143.03(9) . . ? C3 Fe1 H100 129.9(13) . . ? C5 Fe1 H100 138.0(14) . . ? C2 Fe1 H100 100.3(14) . . ? C1 Fe1 H100 104.3(14) . . ? C4 Fe1 H100 167.8(13) . . ? Fe2 Fe1 H100 48.0(14) . . ? C3 Fe1 H101 99.2(16) . . ? C5 Fe1 H101 149.7(15) . . ? C2 Fe1 H101 119.2(15) . . ? C1 Fe1 H101 159.3(15) . . ? C4 Fe1 H101 112.2(15) . . ? Fe2 Fe1 H101 44.9(16) . . ? H100 Fe1 H101 72(2) . . ? C3 Fe1 H102 152.7(15) . . ? C5 Fe1 H102 103.4(16) . . ? C2 Fe1 H102 160.9(16) . . ? C1 Fe1 H102 121.8(16) . . ? C4 Fe1 H102 116.2(15) . . ? Fe2 Fe1 H102 42.0(15) . . ? H100 Fe1 H102 76(2) . . ? H101 Fe1 H102 78(2) . . ? C10 Fe2 C8 65.70(12) . . ? C10 Fe2 C9 39.72(11) . . ? C8 Fe2 C9 39.30(11) . . ? C10 Fe2 C6 40.27(10) . . ? C8 Fe2 C6 66.95(12) . . ? C9 Fe2 C6 67.92(11) . . ? C10 Fe2 C7 66.95(11) . . ? C8 Fe2 C7 39.73(11) . . ? C9 Fe2 C7 67.35(11) . . ? C6 Fe2 C7 40.40(11) . . ? C10 Fe2 Fe1 143.94(9) . . ? C8 Fe2 Fe1 145.44(8) . . ? C9 Fe2 Fe1 142.93(8) . . ? C6 Fe2 Fe1 144.58(9) . . ? C7 Fe2 Fe1 145.74(8) . . ? C10 Fe2 H100 133.6(13) . . ? C8 Fe2 H100 135.3(13) . . ? C9 Fe2 H100 169.7(13) . . ? C6 Fe2 H100 102.2(13) . . ? C7 Fe2 H100 103.4(13) . . ? Fe1 Fe2 H100 47.3(13) . . ? C10 Fe2 H101 155.1(14) . . ? C8 Fe2 H101 101.7(15) . . ? C9 Fe2 H101 117.0(15) . . ? C6 Fe2 H101 156.6(14) . . ? C7 Fe2 H101 118.0(15) . . ? Fe1 Fe2 H101 43.8(15) . . ? H100 Fe2 H101 71(2) . . ? C10 Fe2 H102 99.8(16) . . ? C8 Fe2 H102 146.7(16) . . ? C9 Fe2 H102 110.4(16) . . ? C6 Fe2 H102 122.1(16) . . ? C7 Fe2 H102 162.5(16) . . ? Fe1 Fe2 H102 44.5(16) . . ? H100 Fe2 H102 77(2) . . ? H101 Fe2 H102 79(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 C3 -0.1(3) . . . . ? C11 C1 C2 C3 175.6(3) . . . . ? Fe1 C1 C2 C3 -60.1(2) . . . . ? C5 C1 C2 C21 -175.1(3) . . . . ? C11 C1 C2 C21 0.6(6) . . . . ? Fe1 C1 C2 C21 124.8(3) . . . . ? C5 C1 C2 Fe1 60.1(2) . . . . ? C11 C1 C2 Fe1 -124.3(3) . . . . ? C1 C2 C3 C4 0.2(3) . . . . ? C21 C2 C3 C4 176.1(3) . . . . ? Fe1 C2 C3 C4 -60.6(2) . . . . ? C1 C2 C3 Fe1 60.7(2) . . . . ? C21 C2 C3 Fe1 -123.3(3) . . . . ? C2 C3 C4 C5 -0.2(4) . . . . ? Fe1 C3 C4 C5 -60.3(2) . . . . ? C2 C3 C4 C41 -176.1(3) . . . . ? Fe1 C3 C4 C41 123.8(3) . . . . ? C2 C3 C4 Fe1 60.1(2) . . . . ? C3 C4 C5 C1 0.2(4) . . . . ? C41 C4 C5 C1 176.1(3) . . . . ? Fe1 C4 C5 C1 -59.7(2) . . . . ? C3 C4 C5 Fe1 59.9(2) . . . . ? C41 C4 C5 Fe1 -124.2(3) . . . . ? C2 C1 C5 C4 -0.1(3) . . . . ? C11 C1 C5 C4 -176.4(3) . . . . ? Fe1 C1 C5 C4 59.8(2) . . . . ? C2 C1 C5 Fe1 -59.9(2) . . . . ? C11 C1 C5 Fe1 123.7(3) . . . . ? C10 C6 C7 C8 -0.6(3) . . . . ? C61 C6 C7 C8 -174.9(3) . . . . ? Fe2 C6 C7 C8 59.4(2) . . . . ? C10 C6 C7 C71 176.6(3) . . . . ? C61 C6 C7 C71 2.3(6) . . . . ? Fe2 C6 C7 C71 -123.4(3) . . . . ? C10 C6 C7 Fe2 -60.0(2) . . . . ? C61 C6 C7 Fe2 125.7(4) . . . . ? C6 C7 C8 C9 0.2(3) . . . . ? C71 C7 C8 C9 -177.4(3) . . . . ? Fe2 C7 C8 C9 59.6(2) . . . . ? C6 C7 C8 Fe2 -59.4(2) . . . . ? C71 C7 C8 Fe2 123.0(3) . . . . ? C7 C8 C9 C10 0.3(3) . . . . ? Fe2 C8 C9 C10 60.2(2) . . . . ? C7 C8 C9 C91 175.9(3) . . . . ? Fe2 C8 C9 C91 -124.2(3) . . . . ? C7 C8 C9 Fe2 -59.9(2) . . . . ? C8 C9 C10 C6 -0.7(4) . . . . ? C91 C9 C10 C6 -176.4(3) . . . . ? Fe2 C9 C10 C6 60.0(2) . . . . ? C8 C9 C10 Fe2 -60.7(2) . . . . ? C91 C9 C10 Fe2 123.5(3) . . . . ? C7 C6 C10 C9 0.9(4) . . . . ? C61 C6 C10 C9 176.1(3) . . . . ? Fe2 C6 C10 C9 -60.1(2) . . . . ? C7 C6 C10 Fe2 61.0(2) . . . . ? C61 C6 C10 Fe2 -123.8(3) . . . . ? C5 C1 C11 C14 124.0(3) . . . . ? C2 C1 C11 C14 -51.2(4) . . . . ? Fe1 C1 C11 C14 -148.8(2) . . . . ? C5 C1 C11 C13 -111.1(3) . . . . ? C2 C1 C11 C13 73.7(4) . . . . ? Fe1 C1 C11 C13 -23.9(4) . . . . ? C5 C1 C11 C12 6.5(4) . . . . ? C2 C1 C11 C12 -168.7(3) . . . . ? Fe1 C1 C11 C12 93.6(3) . . . . ? C3 C2 C21 C22 26.4(4) . . . . ? C1 C2 C21 C22 -159.1(3) . . . . ? Fe1 C2 C21 C22 -59.4(3) . . . . ? C3 C2 C21 C23 146.1(3) . . . . ? C1 C2 C21 C23 -39.3(5) . . . . ? Fe1 C2 C21 C23 60.4(4) . . . . ? C3 C2 C21 C24 -90.9(3) . . . . ? C1 C2 C21 C24 83.6(4) . . . . ? Fe1 C2 C21 C24 -176.7(2) . . . . ? C3 C4 C41 C42 -38.5(4) . . . . ? C5 C4 C41 C42 146.5(3) . . . . ? Fe1 C4 C41 C42 53.6(3) . . . . ? C3 C4 C41 C43 -160.8(3) . . . . ? C5 C4 C41 C43 24.1(4) . . . . ? Fe1 C4 C41 C43 -68.7(3) . . . . ? C3 C4 C41 C44 80.3(4) . . . . ? C5 C4 C41 C44 -94.8(4) . . . . ? Fe1 C4 C41 C44 172.4(2) . . . . ? C10 C6 C61 C64 146.2(3) . . . . ? C7 C6 C61 C64 -40.1(5) . . . . ? Fe2 C6 C61 C64 60.6(3) . . . . ? C10 C6 C61 C62 -90.6(3) . . . . ? C7 C6 C61 C62 83.0(4) . . . . ? Fe2 C6 C61 C62 -176.3(2) . . . . ? C10 C6 C61 C63 27.1(4) . . . . ? C7 C6 C61 C63 -159.3(3) . . . . ? Fe2 C6 C61 C63 -58.6(3) . . . . ? C8 C7 C71 C74 -111.3(3) . . . . ? C6 C7 C71 C74 71.8(4) . . . . ? Fe2 C7 C71 C74 -24.6(4) . . . . ? C8 C7 C71 C73 123.6(3) . . . . ? C6 C7 C71 C73 -53.2(5) . . . . ? Fe2 C7 C71 C73 -149.7(2) . . . . ? C8 C7 C71 C72 7.5(4) . . . . ? C6 C7 C71 C72 -169.4(3) . . . . ? Fe2 C7 C71 C72 94.1(3) . . . . ? C8 C9 C91 C94 143.7(3) . . . . ? C10 C9 C91 C94 -41.5(4) . . . . ? Fe2 C9 C91 C94 49.7(3) . . . . ? C8 C9 C91 C92 21.8(4) . . . . ? C10 C9 C91 C92 -163.4(3) . . . . ? Fe2 C9 C91 C92 -72.2(3) . . . . ? C8 C9 C91 C93 -96.4(4) . . . . ? C10 C9 C91 C93 78.4(4) . . . . ? Fe2 C9 C91 C93 169.6(2) . . . . ? C4 C3 Fe1 C5 38.50(18) . . . . ? C2 C3 Fe1 C5 -82.41(19) . . . . ? C4 C3 Fe1 C2 120.9(3) . . . . ? C4 C3 Fe1 C1 82.09(19) . . . . ? C2 C3 Fe1 C1 -38.82(17) . . . . ? C2 C3 Fe1 C4 -120.9(3) . . . . ? C4 C3 Fe1 Fe2 -117.74(18) . . . . ? C2 C3 Fe1 Fe2 121.35(17) . . . . ? C4 C5 Fe1 C3 -38.41(17) . . . . ? C1 C5 Fe1 C3 82.53(18) . . . . ? C4 C5 Fe1 C2 -82.30(19) . . . . ? C1 C5 Fe1 C2 38.64(17) . . . . ? C4 C5 Fe1 C1 -120.9(3) . . . . ? C1 C5 Fe1 C4 120.9(3) . . . . ? C4 C5 Fe1 Fe2 116.95(18) . . . . ? C1 C5 Fe1 Fe2 -122.11(17) . . . . ? C1 C2 Fe1 C3 -117.2(2) . . . . ? C21 C2 Fe1 C3 111.5(3) . . . . ? C3 C2 Fe1 C5 79.14(18) . . . . ? C1 C2 Fe1 C5 -38.04(15) . . . . ? C21 C2 Fe1 C5 -169.4(3) . . . . ? C3 C2 Fe1 C1 117.2(2) . . . . ? C21 C2 Fe1 C1 -131.4(3) . . . . ? C3 C2 Fe1 C4 36.12(17) . . . . ? C1 C2 Fe1 C4 -81.05(17) . . . . ? C21 C2 Fe1 C4 147.6(3) . . . . ? C3 C2 Fe1 Fe2 -119.76(17) . . . . ? C1 C2 Fe1 Fe2 123.06(16) . . . . ? C21 C2 Fe1 Fe2 -8.3(4) . . . . ? C5 C1 Fe1 C3 -79.16(18) . . . . ? C2 C1 Fe1 C3 38.47(16) . . . . ? C11 C1 Fe1 C3 167.9(3) . . . . ? C2 C1 Fe1 C5 117.6(2) . . . . ? C11 C1 Fe1 C5 -113.0(3) . . . . ? C5 C1 Fe1 C2 -117.6(2) . . . . ? C11 C1 Fe1 C2 129.4(3) . . . . ? C5 C1 Fe1 C4 -36.23(17) . . . . ? C2 C1 Fe1 C4 81.40(17) . . . . ? C11 C1 Fe1 C4 -149.2(3) . . . . ? C5 C1 Fe1 Fe2 121.52(16) . . . . ? C2 C1 Fe1 Fe2 -120.85(16) . . . . ? C11 C1 Fe1 Fe2 8.6(3) . . . . ? C5 C4 Fe1 C3 117.0(3) . . . . ? C41 C4 Fe1 C3 -121.5(3) . . . . ? C3 C4 Fe1 C5 -117.0(3) . . . . ? C41 C4 Fe1 C5 121.6(3) . . . . ? C3 C4 Fe1 C2 -36.65(18) . . . . ? C5 C4 Fe1 C2 80.33(19) . . . . ? C41 C4 Fe1 C2 -158.1(3) . . . . ? C3 C4 Fe1 C1 -80.54(19) . . . . ? C5 C4 Fe1 C1 36.44(17) . . . . ? C41 C4 Fe1 C1 158.0(3) . . . . ? C3 C4 Fe1 Fe2 120.26(18) . . . . ? C5 C4 Fe1 Fe2 -122.77(17) . . . . ? C41 C4 Fe1 Fe2 -1.2(3) . . . . ? C9 C10 Fe2 C8 38.26(16) . . . . ? C6 C10 Fe2 C8 -82.44(19) . . . . ? C6 C10 Fe2 C9 -120.7(3) . . . . ? C9 C10 Fe2 C6 120.7(3) . . . . ? C9 C10 Fe2 C7 81.80(18) . . . . ? C6 C10 Fe2 C7 -38.91(18) . . . . ? C9 C10 Fe2 Fe1 -117.91(17) . . . . ? C6 C10 Fe2 Fe1 121.38(17) . . . . ? C9 C8 Fe2 C10 -38.67(16) . . . . ? C7 C8 Fe2 C10 82.61(18) . . . . ? C7 C8 Fe2 C9 121.3(2) . . . . ? C9 C8 Fe2 C6 -82.81(17) . . . . ? C7 C8 Fe2 C6 38.47(17) . . . . ? C9 C8 Fe2 C7 -121.3(2) . . . . ? C9 C8 Fe2 Fe1 116.55(17) . . . . ? C7 C8 Fe2 Fe1 -122.18(17) . . . . ? C8 C9 Fe2 C10 117.0(2) . . . . ? C91 C9 Fe2 C10 -120.0(3) . . . . ? C10 C9 Fe2 C8 -117.0(2) . . . . ? C91 C9 Fe2 C8 123.0(3) . . . . ? C8 C9 Fe2 C6 80.14(17) . . . . ? C10 C9 Fe2 C6 -36.85(17) . . . . ? C91 C9 Fe2 C6 -156.8(3) . . . . ? C8 C9 Fe2 C7 36.29(16) . . . . ? C10 C9 Fe2 C7 -80.70(17) . . . . ? C91 C9 Fe2 C7 159.3(3) . . . . ? C8 C9 Fe2 Fe1 -122.66(16) . . . . ? C10 C9 Fe2 Fe1 120.35(16) . . . . ? C91 C9 Fe2 Fe1 0.4(3) . . . . ? C7 C6 Fe2 C10 -116.9(3) . . . . ? C61 C6 Fe2 C10 111.4(3) . . . . ? C10 C6 Fe2 C8 79.06(19) . . . . ? C7 C6 Fe2 C8 -37.84(16) . . . . ? C61 C6 Fe2 C8 -169.6(3) . . . . ? C10 C6 Fe2 C9 36.36(18) . . . . ? C7 C6 Fe2 C9 -80.54(18) . . . . ? C61 C6 Fe2 C9 147.7(3) . . . . ? C10 C6 Fe2 C7 116.9(3) . . . . ? C61 C6 Fe2 C7 -131.7(3) . . . . ? C10 C6 Fe2 Fe1 -119.87(18) . . . . ? C7 C6 Fe2 Fe1 123.23(17) . . . . ? C61 C6 Fe2 Fe1 -8.5(3) . . . . ? C8 C7 Fe2 C10 -79.18(18) . . . . ? C6 C7 Fe2 C10 38.79(17) . . . . ? C71 C7 Fe2 C10 167.5(3) . . . . ? C6 C7 Fe2 C8 118.0(2) . . . . ? C71 C7 Fe2 C8 -113.4(3) . . . . ? C8 C7 Fe2 C9 -35.91(17) . . . . ? C6 C7 Fe2 C9 82.05(18) . . . . ? C71 C7 Fe2 C9 -149.3(3) . . . . ? C8 C7 Fe2 C6 -118.0(2) . . . . ? C71 C7 Fe2 C6 128.7(3) . . . . ? C8 C7 Fe2 Fe1 121.47(17) . . . . ? C6 C7 Fe2 Fe1 -120.56(17) . . . . ? C71 C7 Fe2 Fe1 8.1(4) . . . . ? C3 Fe1 Fe2 C10 147.74(19) . . . . ? C5 Fe1 Fe2 C10 8.0(2) . . . . ? C2 Fe1 Fe2 C10 -140.29(19) . . . . ? C1 Fe1 Fe2 C10 -65.85(19) . . . . ? C4 Fe1 Fe2 C10 78.60(19) . . . . ? C3 Fe1 Fe2 C8 8.2(2) . . . . ? C5 Fe1 Fe2 C8 -131.49(19) . . . . ? C2 Fe1 Fe2 C8 80.2(2) . . . . ? C1 Fe1 Fe2 C8 154.61(19) . . . . ? C4 Fe1 Fe2 C8 -60.9(2) . . . . ? C3 Fe1 Fe2 C9 78.2(2) . . . . ? C5 Fe1 Fe2 C9 -61.5(2) . . . . ? C2 Fe1 Fe2 C9 150.2(2) . . . . ? C1 Fe1 Fe2 C9 -135.36(19) . . . . ? C4 Fe1 Fe2 C9 9.1(2) . . . . ? C3 Fe1 Fe2 C6 -140.05(19) . . . . ? C5 Fe1 Fe2 C6 80.3(2) . . . . ? C2 Fe1 Fe2 C6 -68.1(2) . . . . ? C1 Fe1 Fe2 C6 6.4(2) . . . . ? C4 Fe1 Fe2 C6 150.81(18) . . . . ? C3 Fe1 Fe2 C7 -65.7(2) . . . . ? C5 Fe1 Fe2 C7 154.6(2) . . . . ? C2 Fe1 Fe2 C7 6.3(2) . . . . ? C1 Fe1 Fe2 C7 80.7(2) . . . . ? C4 Fe1 Fe2 C7 -134.8(2) . . . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 27.18 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 0.501 _refine_diff_density_min -0.755 _refine_diff_density_rms 0.079 # Attachment '- c07302.cif' data_c07302 _database_code_depnum_ccdc_archive 'CCDC 738663' #TrackingRef '- c07302.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H62 Fe2' _chemical_formula_sum 'C34 H62 Fe2' _chemical_formula_weight 582.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P4(1)2(1)2 ' _symmetry_space_group_name_Hall 'P 4abw 2nw' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 9.0398(2) _cell_length_b 9.0398(2) _cell_length_c 40.2263(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3287.21(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9310 _cell_measurement_theta_min 4.40 _cell_measurement_theta_max 69.60 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.177 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1272 _exptl_absorpt_coefficient_mu 7.191 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2665 _exptl_absorpt_correction_T_max 0.5333 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22777 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0189 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_theta_min 4.40 _diffrn_reflns_theta_max 69.81 _reflns_number_total 3095 _reflns_number_gt 3020 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0392P)^2^+1.1409P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.080(4) _refine_ls_number_reflns 3095 _refine_ls_number_parameters 180 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0253 _refine_ls_wR_factor_ref 0.0653 _refine_ls_wR_factor_gt 0.0648 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _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 0.42642(3) 0.52424(3) 0.022482(6) 0.01244(8) Uani 1 1 d . . . C1 C 0.4650(2) 0.59737(19) 0.07049(4) 0.0142(3) Uani 1 1 d . . . C2 C 0.3613(2) 0.4728(2) 0.06999(4) 0.0149(3) Uani 1 1 d . . . C3 C 0.2366(2) 0.5211(2) 0.05053(4) 0.0164(4) Uani 1 1 d . . . H3 H 0.1506 0.4635 0.0465 0.020 Uiso 1 1 calc R . . C4 C 0.2594(2) 0.6659(2) 0.03833(4) 0.0151(4) Uani 1 1 d . . . C5 C 0.3986(2) 0.7119(2) 0.05077(4) 0.0150(4) Uani 1 1 d . . . H5 H 0.4421 0.8058 0.0466 0.018 Uiso 1 1 calc R . . C11 C 0.3540(2) 0.3215(2) 0.08736(4) 0.0174(4) Uani 1 1 d . . . C12 C 0.2727(2) 0.3434(2) 0.12077(4) 0.0245(4) Uani 1 1 d . . . H12A H 0.3291 0.4119 0.1348 0.037 Uiso 1 1 calc R . . H12B H 0.2632 0.2480 0.1321 0.037 Uiso 1 1 calc R . . H12C H 0.1740 0.3844 0.1166 0.037 Uiso 1 1 calc R . . C13 C 0.2633(2) 0.2112(2) 0.06615(5) 0.0228(4) Uani 1 1 d . . . H13A H 0.1604 0.2450 0.0648 0.034 Uiso 1 1 calc R . . H13B H 0.2664 0.1131 0.0765 0.034 Uiso 1 1 calc R . . H13C H 0.3055 0.2057 0.0437 0.034 Uiso 1 1 calc R . . C14 C 0.5032(2) 0.2454(2) 0.09354(5) 0.0238(4) Uani 1 1 d . . . H14A H 0.5546 0.2316 0.0723 0.036 Uiso 1 1 calc R . . H14B H 0.4865 0.1490 0.1040 0.036 Uiso 1 1 calc R . . H14C H 0.5637 0.3072 0.1082 0.036 Uiso 1 1 calc R . . C21 C 0.6127(2) 0.6237(2) 0.08887(4) 0.0165(4) Uani 1 1 d . . . C22 C 0.5907(2) 0.6037(2) 0.12685(4) 0.0200(4) Uani 1 1 d . . . H22A H 0.5125 0.6704 0.1346 0.030 Uiso 1 1 calc R . . H22B H 0.6832 0.6269 0.1384 0.030 Uiso 1 1 calc R . . H22C H 0.5624 0.5011 0.1315 0.030 Uiso 1 1 calc R . . C23 C 0.7410(2) 0.5271(2) 0.07634(5) 0.0215(4) Uani 1 1 d . . . H23A H 0.7149 0.4225 0.0789 0.032 Uiso 1 1 calc R . . H23B H 0.8301 0.5485 0.0893 0.032 Uiso 1 1 calc R . . H23C H 0.7597 0.5487 0.0528 0.032 Uiso 1 1 calc R . . C24 C 0.6624(2) 0.7853(2) 0.08402(5) 0.0236(4) Uani 1 1 d . . . H24A H 0.6768 0.8049 0.0603 0.035 Uiso 1 1 calc R . . H24B H 0.7556 0.8019 0.0959 0.035 Uiso 1 1 calc R . . H24C H 0.5864 0.8520 0.0928 0.035 Uiso 1 1 calc R . . C41 C 0.1512(2) 0.7559(2) 0.01773(4) 0.0178(4) Uani 1 1 d . . . C42 C 0.0513(2) 0.8409(2) 0.04222(4) 0.0216(4) Uani 1 1 d . . . H42A H 0.0042 0.7709 0.0575 0.032 Uiso 1 1 calc R . . H42B H -0.0251 0.8945 0.0298 0.032 Uiso 1 1 calc R . . H42C H 0.1112 0.9114 0.0549 0.032 Uiso 1 1 calc R . . C43 C 0.2324(2) 0.8668(2) -0.00466(5) 0.0252(4) Uani 1 1 d . . . H43A H 0.2916 0.9339 0.0091 0.038 Uiso 1 1 calc R . . H43B H 0.1601 0.9241 -0.0174 0.038 Uiso 1 1 calc R . . H43C H 0.2976 0.8132 -0.0200 0.038 Uiso 1 1 calc R . . C44 C 0.0535(2) 0.6546(2) -0.00361(5) 0.0256(4) Uani 1 1 d . . . H44A H 0.1162 0.5915 -0.0175 0.038 Uiso 1 1 calc R . . H44B H -0.0105 0.7150 -0.0178 0.038 Uiso 1 1 calc R . . H44C H -0.0077 0.5925 0.0109 0.038 Uiso 1 1 calc R . . H100 H 0.567(3) 0.567(3) 0.0000 0.047(11) Uiso 1 2 d S . . H101 H 0.400(4) 0.544(4) -0.0159(8) 0.076(11) Uiso 1 1 d . . . H102 H 0.381(3) 0.381(3) 0.0000 0.055(12) Uiso 1 2 d S . . 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 0.01230(14) 0.01276(14) 0.01224(12) -0.00004(10) 0.00003(9) 0.00081(10) C1 0.0157(9) 0.0146(9) 0.0123(7) -0.0024(6) 0.0011(6) -0.0003(7) C2 0.0153(8) 0.0173(9) 0.0121(7) 0.0006(7) 0.0015(6) 0.0000(7) C3 0.0146(9) 0.0189(9) 0.0156(8) -0.0026(7) 0.0008(6) -0.0005(7) C4 0.0129(9) 0.0169(9) 0.0156(8) -0.0024(7) 0.0012(7) 0.0025(7) C5 0.0156(9) 0.0149(9) 0.0145(7) -0.0027(7) 0.0010(6) -0.0005(7) C11 0.0199(10) 0.0149(9) 0.0174(8) 0.0025(7) -0.0013(7) -0.0021(7) C12 0.0295(12) 0.0260(11) 0.0179(8) 0.0022(8) 0.0037(8) -0.0058(9) C13 0.0293(11) 0.0177(10) 0.0214(8) 0.0026(7) -0.0024(8) -0.0059(8) C14 0.0266(11) 0.0179(9) 0.0271(9) 0.0028(7) -0.0045(8) 0.0023(8) C21 0.0151(9) 0.0173(9) 0.0172(8) 0.0009(7) -0.0014(7) -0.0008(7) C22 0.0184(9) 0.0250(10) 0.0165(8) -0.0022(7) -0.0041(7) 0.0005(8) C23 0.0156(9) 0.0263(10) 0.0226(9) -0.0005(8) 0.0005(7) -0.0006(8) C24 0.0219(10) 0.0227(11) 0.0260(9) 0.0003(8) -0.0070(8) -0.0057(8) C41 0.0163(9) 0.0182(9) 0.0188(8) -0.0004(7) -0.0018(7) 0.0035(7) C42 0.0186(10) 0.0221(10) 0.0242(9) 0.0000(7) -0.0005(7) 0.0065(8) C43 0.0217(10) 0.0274(11) 0.0266(9) 0.0082(8) 0.0003(8) 0.0055(8) C44 0.0241(11) 0.0258(11) 0.0270(9) -0.0041(8) -0.0112(8) 0.0059(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C2 2.0531(16) . ? Fe1 C3 2.0540(18) . ? Fe1 C5 2.0582(17) . ? Fe1 C1 2.0709(16) . ? Fe1 C4 2.0798(17) . ? Fe1 Fe1 2.1989(5) 7 ? Fe1 H100 1.61(3) . ? Fe1 H101 1.57(3) . ? Fe1 H102 1.63(3) . ? C1 C5 1.436(2) . ? C1 C2 1.466(2) . ? C1 C21 1.545(2) . ? C2 C3 1.440(3) . ? C2 C11 1.537(2) . ? C3 C4 1.413(3) . ? C3 H3 0.9500 . ? C4 C5 1.417(3) . ? C4 C41 1.518(2) . ? C5 H5 0.9500 . ? C11 C14 1.533(3) . ? C11 C12 1.545(2) . ? C11 C13 1.547(2) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C21 C23 1.536(3) . ? C21 C24 1.541(3) . ? C21 C22 1.551(2) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C41 C44 1.535(3) . ? C41 C43 1.535(3) . ? C41 C42 1.542(2) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Fe1 C3 41.06(7) . . ? C2 Fe1 C5 68.72(7) . . ? C3 Fe1 C5 66.77(7) . . ? C2 Fe1 C1 41.63(7) . . ? C3 Fe1 C1 68.46(7) . . ? C5 Fe1 C1 40.69(7) . . ? C2 Fe1 C4 69.27(7) . . ? C3 Fe1 C4 39.95(7) . . ? C5 Fe1 C4 40.06(7) . . ? C1 Fe1 C4 68.90(7) . . ? C2 Fe1 Fe1 142.16(5) . 7 ? C3 Fe1 Fe1 141.48(5) . 7 ? C5 Fe1 Fe1 146.65(5) . 7 ? C1 Fe1 Fe1 145.86(5) . 7 ? C4 Fe1 Fe1 142.33(5) . 7 ? C2 Fe1 H100 143.6(5) . . ? C3 Fe1 H100 166.7(7) . . ? C5 Fe1 H100 102.0(10) . . ? C1 Fe1 H100 108.3(9) . . ? C4 Fe1 H100 126.7(6) . . ? Fe1 Fe1 H100 46.9(10) 7 . ? C2 Fe1 H101 153.7(13) . . ? C3 Fe1 H101 114.5(13) . . ? C5 Fe1 H101 115.4(13) . . ? C1 Fe1 H101 154.7(13) . . ? C4 Fe1 H101 96.9(13) . . ? Fe1 Fe1 H101 45.6(13) 7 . ? H100 Fe1 H101 62.6(14) . . ? C2 Fe1 H102 105.4(9) . . ? C3 Fe1 H102 94.9(10) . . ? C5 Fe1 H102 158.5(8) . . ? C1 Fe1 H102 144.4(7) . . ? C4 Fe1 H102 118.5(8) . . ? Fe1 Fe1 H102 47.5(11) 7 . ? H100 Fe1 H102 94.4(14) . . ? H101 Fe1 H102 60.6(14) . . ? C5 C1 C2 106.22(15) . . ? C5 C1 C21 120.98(15) . . ? C2 C1 C21 132.67(16) . . ? C5 C1 Fe1 69.18(9) . . ? C2 C1 Fe1 68.53(9) . . ? C21 C1 Fe1 129.87(12) . . ? C3 C2 C1 105.95(16) . . ? C3 C2 C11 118.93(16) . . ? C1 C2 C11 134.81(16) . . ? C3 C2 Fe1 69.50(9) . . ? C1 C2 Fe1 69.83(9) . . ? C11 C2 Fe1 129.58(12) . . ? C4 C3 C2 110.86(16) . . ? C4 C3 Fe1 71.01(10) . . ? C2 C3 Fe1 69.44(10) . . ? C4 C3 H3 124.6 . . ? C2 C3 H3 124.6 . . ? Fe1 C3 H3 126.6 . . ? C3 C4 C5 106.18(15) . . ? C3 C4 C41 126.31(17) . . ? C5 C4 C41 127.42(17) . . ? C3 C4 Fe1 69.04(10) . . ? C5 C4 Fe1 69.15(10) . . ? C41 C4 Fe1 129.08(11) . . ? C4 C5 C1 110.77(16) . . ? C4 C5 Fe1 70.79(10) . . ? C1 C5 Fe1 70.13(9) . . ? C4 C5 H5 124.6 . . ? C1 C5 H5 124.6 . . ? Fe1 C5 H5 126.1 . . ? C14 C11 C2 115.78(15) . . ? C14 C11 C12 109.59(15) . . ? C2 C11 C12 107.54(15) . . ? C14 C11 C13 105.48(16) . . ? C2 C11 C13 110.18(14) . . ? C12 C11 C13 108.05(15) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C23 C21 C24 106.12(16) . . ? C23 C21 C1 114.07(14) . . ? C24 C21 C1 109.70(15) . . ? C23 C21 C22 110.72(15) . . ? C24 C21 C22 105.83(15) . . ? C1 C21 C22 110.01(14) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C4 C41 C44 110.87(16) . . ? C4 C41 C43 111.21(16) . . ? C44 C41 C43 109.69(15) . . ? C4 C41 C42 107.22(14) . . ? C44 C41 C42 108.54(16) . . ? C43 C41 C42 109.24(16) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Fe1 C1 C5 -118.08(15) . . . . ? C3 Fe1 C1 C5 -78.97(11) . . . . ? C4 Fe1 C1 C5 -35.95(10) . . . . ? Fe1 Fe1 C1 C5 124.60(10) 7 . . . ? C3 Fe1 C1 C2 39.10(11) . . . . ? C5 Fe1 C1 C2 118.08(15) . . . . ? C4 Fe1 C1 C2 82.13(12) . . . . ? Fe1 Fe1 C1 C2 -117.32(11) 7 . . . ? C2 Fe1 C1 C21 128.4(2) . . . . ? C3 Fe1 C1 C21 167.46(18) . . . . ? C5 Fe1 C1 C21 -113.57(19) . . . . ? C4 Fe1 C1 C21 -149.51(17) . . . . ? Fe1 Fe1 C1 C21 11.0(2) 7 . . . ? C5 C1 C2 C3 -1.28(18) . . . . ? C21 C1 C2 C3 174.48(17) . . . . ? Fe1 C1 C2 C3 -60.47(11) . . . . ? C5 C1 C2 C11 -174.52(18) . . . . ? C21 C1 C2 C11 1.2(3) . . . . ? Fe1 C1 C2 C11 126.3(2) . . . . ? C5 C1 C2 Fe1 59.19(11) . . . . ? C21 C1 C2 Fe1 -125.05(19) . . . . ? C5 Fe1 C2 C3 78.61(11) . . . . ? C1 Fe1 C2 C3 116.73(16) . . . . ? C4 Fe1 C2 C3 35.57(11) . . . . ? Fe1 Fe1 C2 C3 -117.63(11) 7 . . . ? C3 Fe1 C2 C1 -116.73(16) . . . . ? C5 Fe1 C2 C1 -38.12(11) . . . . ? C4 Fe1 C2 C1 -81.16(11) . . . . ? Fe1 Fe1 C2 C1 125.64(10) 7 . . . ? C3 Fe1 C2 C11 111.16(19) . . . . ? C5 Fe1 C2 C11 -170.23(18) . . . . ? C1 Fe1 C2 C11 -132.1(2) . . . . ? C4 Fe1 C2 C11 146.73(18) . . . . ? Fe1 Fe1 C2 C11 -6.5(2) 7 . . . ? C1 C2 C3 C4 1.67(19) . . . . ? C11 C2 C3 C4 176.20(15) . . . . ? Fe1 C2 C3 C4 -59.01(12) . . . . ? C1 C2 C3 Fe1 60.68(11) . . . . ? C11 C2 C3 Fe1 -124.79(15) . . . . ? C2 Fe1 C3 C4 122.09(15) . . . . ? C5 Fe1 C3 C4 38.31(10) . . . . ? C1 Fe1 C3 C4 82.45(11) . . . . ? Fe1 Fe1 C3 C4 -118.67(10) 7 . . . ? C5 Fe1 C3 C2 -83.78(11) . . . . ? C1 Fe1 C3 C2 -39.64(11) . . . . ? C4 Fe1 C3 C2 -122.09(15) . . . . ? Fe1 Fe1 C3 C2 119.24(10) 7 . . . ? C2 C3 C4 C5 -1.38(19) . . . . ? Fe1 C3 C4 C5 -59.47(11) . . . . ? C2 C3 C4 C41 -178.11(15) . . . . ? Fe1 C3 C4 C41 123.80(16) . . . . ? C2 C3 C4 Fe1 58.09(12) . . . . ? C2 Fe1 C4 C3 -36.51(10) . . . . ? C5 Fe1 C4 C3 -117.72(14) . . . . ? C1 Fe1 C4 C3 -81.23(11) . . . . ? Fe1 Fe1 C4 C3 116.58(10) 7 . . . ? C2 Fe1 C4 C5 81.21(11) . . . . ? C3 Fe1 C4 C5 117.72(14) . . . . ? C1 Fe1 C4 C5 36.49(10) . . . . ? Fe1 Fe1 C4 C5 -125.70(9) 7 . . . ? C2 Fe1 C4 C41 -156.90(19) . . . . ? C3 Fe1 C4 C41 -120.4(2) . . . . ? C5 Fe1 C4 C41 121.9(2) . . . . ? C1 Fe1 C4 C41 158.38(19) . . . . ? Fe1 Fe1 C4 C41 -3.8(2) 7 . . . ? C3 C4 C5 C1 0.53(18) . . . . ? C41 C4 C5 C1 177.22(15) . . . . ? Fe1 C4 C5 C1 -58.86(12) . . . . ? C3 C4 C5 Fe1 59.39(11) . . . . ? C41 C4 C5 Fe1 -123.92(17) . . . . ? C2 C1 C5 C4 0.48(19) . . . . ? C21 C1 C5 C4 -175.88(14) . . . . ? Fe1 C1 C5 C4 59.26(12) . . . . ? C2 C1 C5 Fe1 -58.77(11) . . . . ? C21 C1 C5 Fe1 124.86(15) . . . . ? C2 Fe1 C5 C4 -82.70(11) . . . . ? C3 Fe1 C5 C4 -38.22(10) . . . . ? C1 Fe1 C5 C4 -121.68(15) . . . . ? Fe1 Fe1 C5 C4 115.49(11) 7 . . . ? C2 Fe1 C5 C1 38.98(10) . . . . ? C3 Fe1 C5 C1 83.47(11) . . . . ? C4 Fe1 C5 C1 121.68(15) . . . . ? Fe1 Fe1 C5 C1 -122.83(10) 7 . . . ? C3 C2 C11 C14 152.94(16) . . . . ? C1 C2 C11 C14 -34.5(3) . . . . ? Fe1 C2 C11 C14 66.5(2) . . . . ? C3 C2 C11 C12 -84.16(19) . . . . ? C1 C2 C11 C12 88.4(2) . . . . ? Fe1 C2 C11 C12 -170.59(13) . . . . ? C3 C2 C11 C13 33.4(2) . . . . ? C1 C2 C11 C13 -154.04(19) . . . . ? Fe1 C2 C11 C13 -53.0(2) . . . . ? C5 C1 C21 C23 -115.26(18) . . . . ? C2 C1 C21 C23 69.5(2) . . . . ? Fe1 C1 C21 C23 -27.5(2) . . . . ? C5 C1 C21 C24 3.6(2) . . . . ? C2 C1 C21 C24 -171.63(18) . . . . ? Fe1 C1 C21 C24 91.39(18) . . . . ? C5 C1 C21 C22 119.63(17) . . . . ? C2 C1 C21 C22 -55.6(2) . . . . ? Fe1 C1 C21 C22 -152.59(14) . . . . ? C3 C4 C41 C44 -29.9(2) . . . . ? C5 C4 C41 C44 154.08(17) . . . . ? Fe1 C4 C41 C44 61.6(2) . . . . ? C3 C4 C41 C43 -152.19(17) . . . . ? C5 C4 C41 C43 31.8(2) . . . . ? Fe1 C4 C41 C43 -60.8(2) . . . . ? C3 C4 C41 C42 88.4(2) . . . . ? C5 C4 C41 C42 -87.6(2) . . . . ? Fe1 C4 C41 C42 179.88(14) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 69.81 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.392 _refine_diff_density_min -0.255 _refine_diff_density_rms 0.040 # Attachment '- c08397.cif' data_shelxl _database_code_depnum_ccdc_archive 'CCDC 738664' #TrackingRef '- c08397.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H58 Fe2 P4' _chemical_formula_sum 'C34 H58 Fe2 P4' _chemical_formula_weight 702.38 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' 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 orthorhombic _symmetry_space_group_name_H-M 'P2(1)2(1)2(1) ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 13.3878(3) _cell_length_b 13.7768(3) _cell_length_c 19.6471(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3623.73(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9996 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 26.33 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.287 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1496 _exptl_absorpt_coefficient_mu 0.999 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7884 _exptl_absorpt_correction_T_max 0.9518 _exptl_absorpt_process_details '(Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51726 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0419 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 26.39 _reflns_number_total 7410 _reflns_number_gt 6562 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+2.5753P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 7410 _refine_ls_number_parameters 379 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0476 _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.0879 _refine_ls_wR_factor_gt 0.0845 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7247(2) 0.9357(2) 0.29037(16) 0.0165(7) Uani 1 1 d . . . C2 C 0.7143(2) 1.0417(2) 0.29060(15) 0.0153(7) Uani 1 1 d . . . C3 C 0.6405(2) 1.0633(2) 0.24008(16) 0.0173(7) Uani 1 1 d . . . H3 H 0.6170 1.1267 0.2300 0.021 Uiso 1 1 calc R . . C4 C 0.6071(2) 0.9780(2) 0.20715(14) 0.0162(6) Uani 1 1 d . . . C5 C 0.6572(2) 0.9013(2) 0.23887(16) 0.0174(7) Uani 1 1 d . . . H5 H 0.6479 0.8348 0.2278 0.021 Uiso 1 1 calc R . . C6 C 0.2589(2) 1.0326(2) 0.44303(15) 0.0150(6) Uani 1 1 d . . . C7 C 0.2595(2) 0.9268(2) 0.45218(16) 0.0153(7) Uani 1 1 d . . . C8 C 0.3305(2) 0.9075(2) 0.50517(16) 0.0173(7) Uani 1 1 d . . . H8 H 0.3463 0.8444 0.5214 0.021 Uiso 1 1 calc R . . C9 C 0.3737(2) 0.9929(2) 0.52994(15) 0.0188(7) Uani 1 1 d . . . C10 C 0.3308(2) 1.0692(2) 0.49056(16) 0.0171(7) Uani 1 1 d . . . H10 H 0.3477 1.1358 0.4952 0.021 Uiso 1 1 calc R . . C11 C 0.7993(2) 0.8636(2) 0.32191(17) 0.0210(7) Uani 1 1 d . . . C12 C 0.8848(3) 0.8501(3) 0.26966(17) 0.0267(8) Uani 1 1 d . . . H12A H 0.9321 0.8015 0.2866 0.040 Uiso 1 1 calc R . . H12B H 0.9195 0.9121 0.2631 0.040 Uiso 1 1 calc R . . H12C H 0.8569 0.8283 0.2262 0.040 Uiso 1 1 calc R . . C13 C 0.8448(3) 0.8921(3) 0.39036(17) 0.0270(8) Uani 1 1 d . . . H13A H 0.7914 0.9010 0.4239 0.041 Uiso 1 1 calc R . . H13B H 0.8821 0.9529 0.3853 0.041 Uiso 1 1 calc R . . H13C H 0.8901 0.8407 0.4058 0.041 Uiso 1 1 calc R . . C14 C 0.7501(2) 0.7632(2) 0.33277(17) 0.0226(7) Uani 1 1 d . . . H14A H 0.6939 0.7697 0.3644 0.034 Uiso 1 1 calc R . . H14B H 0.7994 0.7181 0.3517 0.034 Uiso 1 1 calc R . . H14C H 0.7259 0.7383 0.2891 0.034 Uiso 1 1 calc R . . C21 C 0.7728(2) 1.1235(2) 0.32521(16) 0.0189(7) Uani 1 1 d . . . C22 C 0.8811(3) 1.1208(3) 0.29888(18) 0.0302(9) Uani 1 1 d . . . H22A H 0.8810 1.1220 0.2490 0.045 Uiso 1 1 calc R . . H22B H 0.9138 1.0613 0.3148 0.045 Uiso 1 1 calc R . . H22C H 0.9175 1.1774 0.3161 0.045 Uiso 1 1 calc R . . C23 C 0.7298(3) 1.2220(2) 0.30379(19) 0.0297(8) Uani 1 1 d . . . H23A H 0.6591 1.2254 0.3165 0.044 Uiso 1 1 calc R . . H23B H 0.7363 1.2297 0.2544 0.044 Uiso 1 1 calc R . . H23C H 0.7666 1.2741 0.3268 0.044 Uiso 1 1 calc R . . C24 C 0.7720(3) 1.1231(3) 0.40372(16) 0.0260(8) Uani 1 1 d . . . H24A H 0.7962 1.0604 0.4203 0.039 Uiso 1 1 calc R . . H24B H 0.7037 1.1339 0.4200 0.039 Uiso 1 1 calc R . . H24C H 0.8155 1.1750 0.4207 0.039 Uiso 1 1 calc R . . C41 C 0.5409(2) 0.9732(3) 0.14387(15) 0.0217(7) Uani 1 1 d . . . C42 C 0.6083(3) 0.9942(3) 0.08234(16) 0.0335(9) Uani 1 1 d . . . H42A H 0.5687 0.9905 0.0405 0.050 Uiso 1 1 calc R . . H42B H 0.6622 0.9461 0.0806 0.050 Uiso 1 1 calc R . . H42C H 0.6370 1.0593 0.0868 0.050 Uiso 1 1 calc R . . C43 C 0.4960(3) 0.8713(3) 0.13674(16) 0.0256(8) Uani 1 1 d . . . H43A H 0.4573 0.8557 0.1776 0.038 Uiso 1 1 calc R . . H43B H 0.5499 0.8238 0.1312 0.038 Uiso 1 1 calc R . . H43C H 0.4522 0.8693 0.0968 0.038 Uiso 1 1 calc R . . C44 C 0.4566(3) 1.0481(3) 0.14680(19) 0.0324(9) Uani 1 1 d . . . H44A H 0.4159 1.0368 0.1875 0.049 Uiso 1 1 calc R . . H44B H 0.4147 1.0420 0.1061 0.049 Uiso 1 1 calc R . . H44C H 0.4852 1.1135 0.1487 0.049 Uiso 1 1 calc R . . C61 C 0.1913(2) 1.1023(2) 0.40337(16) 0.0166(7) Uani 1 1 d . . . C62 C 0.1924(3) 1.0905(2) 0.32550(16) 0.0241(8) Uani 1 1 d . . . H62A H 0.1776 1.0229 0.3137 0.036 Uiso 1 1 calc R . . H62B H 0.2585 1.1080 0.3079 0.036 Uiso 1 1 calc R . . H62C H 0.1418 1.1330 0.3053 0.036 Uiso 1 1 calc R . . C63 C 0.0839(2) 1.0912(2) 0.43097(16) 0.0254(7) Uani 1 1 d . . . H63A H 0.0850 1.0938 0.4808 0.038 Uiso 1 1 calc R . . H63B H 0.0564 1.0287 0.4162 0.038 Uiso 1 1 calc R . . H63C H 0.0422 1.1440 0.4134 0.038 Uiso 1 1 calc R . . C64 C 0.2225(3) 1.2083(2) 0.41710(19) 0.0260(8) Uani 1 1 d . . . H64A H 0.2925 1.2174 0.4038 0.039 Uiso 1 1 calc R . . H64B H 0.2150 1.2226 0.4657 0.039 Uiso 1 1 calc R . . H64C H 0.1801 1.2521 0.3906 0.039 Uiso 1 1 calc R . . C71 C 0.1927(2) 0.8433(2) 0.42765(17) 0.0193(7) Uani 1 1 d . . . C72 C 0.2513(2) 0.7471(2) 0.42402(18) 0.0233(7) Uani 1 1 d . . . H72A H 0.3057 0.7534 0.3910 0.035 Uiso 1 1 calc R . . H72B H 0.2063 0.6947 0.4098 0.035 Uiso 1 1 calc R . . H72C H 0.2790 0.7320 0.4690 0.035 Uiso 1 1 calc R . . C73 C 0.1076(2) 0.8308(2) 0.48016(16) 0.0236(7) Uani 1 1 d . . . H73A H 0.0665 0.7747 0.4676 0.035 Uiso 1 1 calc R . . H73B H 0.0661 0.8894 0.4807 0.035 Uiso 1 1 calc R . . H73C H 0.1363 0.8203 0.5255 0.035 Uiso 1 1 calc R . . C74 C 0.1450(2) 0.8553(2) 0.35692(16) 0.0217(7) Uani 1 1 d . . . H74A H 0.1118 0.7948 0.3438 0.033 Uiso 1 1 calc R . . H74B H 0.1970 0.8709 0.3235 0.033 Uiso 1 1 calc R . . H74C H 0.0959 0.9080 0.3583 0.033 Uiso 1 1 calc R . . C91 C 0.4398(2) 1.0061(2) 0.59198(16) 0.0226(7) Uani 1 1 d . . . C92 C 0.5067(3) 1.0961(3) 0.58477(18) 0.0351(9) Uani 1 1 d . . . H92A H 0.4649 1.1543 0.5813 0.053 Uiso 1 1 calc R . . H92B H 0.5478 1.0899 0.5437 0.053 Uiso 1 1 calc R . . H92C H 0.5502 1.1014 0.6247 0.053 Uiso 1 1 calc R . . C93 C 0.3697(3) 1.0202(3) 0.65349(16) 0.0301(8) Uani 1 1 d . . . H93A H 0.3290 0.9617 0.6598 0.045 Uiso 1 1 calc R . . H93B H 0.3259 1.0760 0.6452 0.045 Uiso 1 1 calc R . . H93C H 0.4095 1.0319 0.6945 0.045 Uiso 1 1 calc R . . C94 C 0.5039(3) 0.9166(3) 0.60481(17) 0.0273(8) Uani 1 1 d . . . H94A H 0.5471 0.9050 0.5653 0.041 Uiso 1 1 calc R . . H94B H 0.4607 0.8602 0.6120 0.041 Uiso 1 1 calc R . . H94C H 0.5453 0.9271 0.6453 0.041 Uiso 1 1 calc R . . P1 P 0.40946(6) 0.93364(6) 0.31082(4) 0.02118(19) Uani 1 1 d . . . P2 P 0.49590(7) 0.84031(7) 0.37417(5) 0.0255(2) Uani 1 1 d . . . P3 P 0.57313(6) 0.95143(6) 0.42887(4) 0.0229(2) Uani 1 1 d . . . P4 P 0.48385(6) 1.08453(7) 0.36407(4) 0.0209(2) Uani 1 1 d . . . Fe1 Fe 0.57710(3) 0.97513(3) 0.31390(2) 0.01582(11) Uani 1 1 d . . . Fe2 Fe 0.40188(3) 0.97607(3) 0.42334(2) 0.01621(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0164(15) 0.0158(16) 0.0172(16) 0.0025(13) 0.0023(13) -0.0009(12) C2 0.0143(14) 0.0159(17) 0.0157(15) 0.0022(13) 0.0024(12) -0.0029(12) C3 0.0213(17) 0.0134(16) 0.0173(16) 0.0035(13) 0.0038(14) -0.0009(13) C4 0.0172(14) 0.0169(15) 0.0146(14) 0.0004(14) 0.0038(12) -0.0032(14) C5 0.0209(17) 0.0161(16) 0.0153(16) -0.0005(14) 0.0015(14) -0.0036(14) C6 0.0138(14) 0.0167(16) 0.0146(15) -0.0004(14) 0.0017(12) 0.0004(14) C7 0.0174(15) 0.0121(15) 0.0163(15) -0.0015(13) 0.0006(13) 0.0032(13) C8 0.0218(16) 0.0156(17) 0.0144(16) 0.0001(13) 0.0014(13) -0.0011(14) C9 0.0206(15) 0.0200(18) 0.0157(15) -0.0009(13) 0.0015(13) 0.0027(13) C10 0.0197(16) 0.0123(16) 0.0195(17) -0.0024(13) 0.0021(14) 0.0008(13) C11 0.0192(17) 0.0229(18) 0.0210(17) -0.0009(15) -0.0011(14) 0.0013(14) C12 0.0201(17) 0.036(2) 0.0239(18) 0.0001(16) 0.0015(15) 0.0061(16) C13 0.0263(18) 0.031(2) 0.0242(18) 0.0049(16) -0.0020(15) 0.0047(16) C14 0.0255(18) 0.0188(17) 0.0236(17) 0.0073(15) 0.0004(15) 0.0050(15) C21 0.0205(17) 0.0169(16) 0.0194(17) -0.0030(14) 0.0003(14) -0.0044(14) C22 0.0253(18) 0.037(2) 0.028(2) -0.0051(17) 0.0028(16) -0.0118(16) C23 0.037(2) 0.0166(17) 0.035(2) -0.0008(16) -0.0007(18) -0.0068(15) C24 0.0307(19) 0.0268(19) 0.0205(18) -0.0075(15) -0.0013(15) -0.0038(16) C41 0.0275(16) 0.0207(17) 0.0169(15) 0.0027(16) -0.0051(13) -0.0076(16) C42 0.043(2) 0.040(2) 0.0178(16) 0.0015(16) -0.0037(15) -0.0152(18) C43 0.0341(19) 0.0221(19) 0.0205(16) 0.0025(15) -0.0110(16) -0.0068(15) C44 0.036(2) 0.029(2) 0.032(2) 0.0067(16) -0.0115(16) 0.0019(16) C61 0.0166(15) 0.0186(17) 0.0146(16) 0.0009(13) -0.0002(13) 0.0017(13) C62 0.0295(18) 0.0263(18) 0.0164(17) 0.0042(15) -0.0031(15) 0.0064(16) C63 0.0214(17) 0.0313(19) 0.0234(17) -0.0013(16) 0.0038(15) 0.0063(15) C64 0.0318(19) 0.0172(17) 0.0291(19) -0.0001(15) -0.0012(17) 0.0073(15) C71 0.0213(16) 0.0193(16) 0.0175(16) -0.0049(15) 0.0039(14) -0.0033(14) C72 0.0236(17) 0.0198(17) 0.0264(18) -0.0065(16) -0.0023(16) -0.0023(14) C73 0.0220(17) 0.0267(18) 0.0220(17) -0.0010(15) 0.0050(15) -0.0053(15) C74 0.0242(17) 0.0220(18) 0.0188(17) -0.0038(14) -0.0008(14) -0.0038(14) C91 0.0265(16) 0.0179(17) 0.0233(17) -0.0001(13) -0.0086(13) -0.0022(14) C92 0.045(2) 0.033(2) 0.0272(19) 0.0003(17) -0.0153(19) -0.0120(18) C93 0.041(2) 0.0282(19) 0.0212(17) -0.0017(17) -0.0034(15) 0.0072(18) C94 0.0259(18) 0.035(2) 0.0209(16) -0.0036(17) -0.0058(15) 0.0051(16) P1 0.0190(4) 0.0238(4) 0.0208(4) -0.0044(4) 0.0030(4) -0.0032(4) P2 0.0233(5) 0.0160(5) 0.0371(5) 0.0024(4) 0.0106(4) 0.0002(4) P3 0.0184(4) 0.0298(5) 0.0204(4) 0.0053(4) 0.0019(4) 0.0016(4) P4 0.0228(4) 0.0152(4) 0.0245(4) 0.0013(4) 0.0058(4) -0.0002(4) Fe1 0.0173(2) 0.0148(2) 0.0154(2) 0.00075(19) 0.00167(18) -0.0018(2) Fe2 0.0147(2) 0.0145(2) 0.0194(2) 0.0000(2) 0.00014(18) 0.00032(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C5 1.437(4) . ? C1 C2 1.467(4) . ? C1 C11 1.540(4) . ? C1 Fe1 2.100(3) . ? C2 C3 1.432(4) . ? C2 C21 1.530(4) . ? C2 Fe1 2.104(3) . ? C3 C4 1.414(4) . ? C3 Fe1 2.073(3) . ? C3 H3 0.9500 . ? C4 C5 1.399(5) . ? C4 C41 1.528(4) . ? C4 Fe1 2.136(3) . ? C5 Fe1 2.088(3) . ? C5 H5 0.9500 . ? C6 C10 1.433(4) . ? C6 C7 1.469(4) . ? C6 C61 1.532(4) . ? C6 Fe2 2.103(3) . ? C7 C8 1.435(4) . ? C7 C71 1.535(4) . ? C7 Fe2 2.101(3) . ? C8 C9 1.399(4) . ? C8 Fe2 2.095(3) . ? C8 H8 0.9500 . ? C9 C10 1.426(4) . ? C9 C91 1.517(4) . ? C9 Fe2 2.141(3) . ? C10 Fe2 2.073(3) . ? C10 H10 0.9500 . ? C11 C13 1.528(5) . ? C11 C14 1.546(4) . ? C11 C12 1.549(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C21 C23 1.534(5) . ? C21 C22 1.540(5) . ? C21 C24 1.543(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C41 C44 1.531(5) . ? C41 C43 1.533(5) . ? C41 C42 1.536(4) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C61 C62 1.539(4) . ? C61 C64 1.542(4) . ? C61 C63 1.544(4) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C71 C74 1.538(4) . ? C71 C72 1.541(4) . ? C71 C73 1.547(4) . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C91 C94 1.524(5) . ? C91 C92 1.536(5) . ? C91 C93 1.543(5) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? P1 P2 2.1311(13) . ? P1 Fe2 2.2889(9) . ? P1 Fe1 2.3167(9) . ? P1 P4 2.5314(12) . ? P2 P3 2.1371(13) . ? P2 Fe2 2.4526(10) . ? P2 Fe1 2.4563(10) . ? P3 Fe1 2.2829(9) . ? P3 Fe2 2.3201(9) . ? P3 P4 2.5322(12) . ? P4 Fe2 2.1893(10) . ? P4 Fe1 2.1913(10) . ? 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 C1 C2 105.8(3) . . ? C5 C1 C11 118.5(3) . . ? C2 C1 C11 134.6(3) . . ? C5 C1 Fe1 69.46(18) . . ? C2 C1 Fe1 69.72(18) . . ? C11 C1 Fe1 133.5(2) . . ? C3 C2 C1 105.6(3) . . ? C3 C2 C21 120.6(3) . . ? C1 C2 C21 133.3(3) . . ? C3 C2 Fe1 68.79(17) . . ? C1 C2 Fe1 69.44(18) . . ? C21 C2 Fe1 132.1(2) . . ? C4 C3 C2 111.3(3) . . ? C4 C3 Fe1 72.78(17) . . ? C2 C3 Fe1 71.12(17) . . ? C4 C3 H3 124.3 . . ? C2 C3 H3 124.3 . . ? Fe1 C3 H3 123.3 . . ? C5 C4 C3 105.8(3) . . ? C5 C4 C41 127.5(3) . . ? C3 C4 C41 126.3(3) . . ? C5 C4 Fe1 68.81(17) . . ? C3 C4 Fe1 68.00(17) . . ? C41 C4 Fe1 133.6(2) . . ? C4 C5 C1 111.5(3) . . ? C4 C5 Fe1 72.53(18) . . ? C1 C5 Fe1 70.41(18) . . ? C4 C5 H5 124.3 . . ? C1 C5 H5 124.3 . . ? Fe1 C5 H5 124.3 . . ? C10 C6 C7 105.4(3) . . ? C10 C6 C61 120.5(3) . . ? C7 C6 C61 133.5(3) . . ? C10 C6 Fe2 68.80(17) . . ? C7 C6 Fe2 69.49(18) . . ? C61 C6 Fe2 132.5(2) . . ? C8 C7 C6 106.1(3) . . ? C8 C7 C71 118.3(3) . . ? C6 C7 C71 134.6(3) . . ? C8 C7 Fe2 69.78(18) . . ? C6 C7 Fe2 69.61(18) . . ? C71 C7 Fe2 133.3(2) . . ? C9 C8 C7 111.7(3) . . ? C9 C8 Fe2 72.47(18) . . ? C7 C8 Fe2 70.23(17) . . ? C9 C8 H8 124.1 . . ? C7 C8 H8 124.1 . . ? Fe2 C8 H8 124.7 . . ? C8 C9 C10 105.3(3) . . ? C8 C9 C91 128.4(3) . . ? C10 C9 C91 125.7(3) . . ? C8 C9 Fe2 68.97(17) . . ? C10 C9 Fe2 67.68(17) . . ? C91 C9 Fe2 134.1(2) . . ? C9 C10 C6 111.5(3) . . ? C9 C10 Fe2 72.81(18) . . ? C6 C10 Fe2 71.08(17) . . ? C9 C10 H10 124.3 . . ? C6 C10 H10 124.3 . . ? Fe2 C10 H10 123.4 . . ? C13 C11 C1 116.5(3) . . ? C13 C11 C14 106.2(3) . . ? C1 C11 C14 110.9(3) . . ? C13 C11 C12 108.7(3) . . ? C1 C11 C12 106.9(3) . . ? C14 C11 C12 107.4(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C2 C21 C23 109.7(3) . . ? C2 C21 C22 108.3(3) . . ? C23 C21 C22 106.4(3) . . ? C2 C21 C24 116.0(3) . . ? C23 C21 C24 105.9(3) . . ? C22 C21 C24 110.0(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C4 C41 C44 111.6(3) . . ? C4 C41 C43 110.0(3) . . ? C44 C41 C43 109.4(3) . . ? C4 C41 C42 106.9(2) . . ? C44 C41 C42 109.6(3) . . ? C43 C41 C42 109.3(3) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C6 C61 C62 115.7(3) . . ? C6 C61 C64 110.1(3) . . ? C62 C61 C64 105.8(3) . . ? C6 C61 C63 108.0(2) . . ? C62 C61 C63 110.3(3) . . ? C64 C61 C63 106.6(3) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C61 C64 H64A 109.5 . . ? C61 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C61 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C7 C71 C74 116.4(3) . . ? C7 C71 C72 111.3(3) . . ? C74 C71 C72 105.2(3) . . ? C7 C71 C73 107.6(3) . . ? C74 C71 C73 108.0(3) . . ? C72 C71 C73 108.1(3) . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C71 C74 H74A 109.5 . . ? C71 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C71 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C9 C91 C94 111.4(3) . . ? C9 C91 C92 111.3(3) . . ? C94 C91 C92 109.9(3) . . ? C9 C91 C93 106.8(3) . . ? C94 C91 C93 108.4(3) . . ? C92 C91 C93 109.0(3) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C91 C93 H93A 109.5 . . ? C91 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C91 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C91 C94 H94A 109.5 . . ? C91 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C91 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? P2 P1 Fe2 67.30(4) . . ? P2 P1 Fe1 66.89(4) . . ? Fe2 P1 Fe1 87.40(3) . . ? P2 P1 P4 92.32(4) . . ? Fe2 P1 P4 53.74(3) . . ? Fe1 P1 P4 53.52(3) . . ? P1 P2 P3 97.14(5) . . ? P1 P2 Fe2 59.42(3) . . ? P3 P2 Fe2 60.26(3) . . ? P1 P2 Fe1 60.17(3) . . ? P3 P2 Fe1 59.12(3) . . ? Fe2 P2 Fe1 80.82(3) . . ? P2 P3 Fe1 67.43(4) . . ? P2 P3 Fe2 66.62(4) . . ? Fe1 P3 Fe2 87.46(3) . . ? P2 P3 P4 92.15(5) . . ? Fe1 P3 P4 53.84(3) . . ? Fe2 P3 P4 53.42(3) . . ? Fe2 P4 Fe1 93.17(4) . . ? Fe2 P4 P1 57.46(3) . . ? Fe1 P4 P1 58.22(3) . . ? Fe2 P4 P3 58.32(3) . . ? Fe1 P4 P3 57.26(3) . . ? P1 P4 P3 78.39(4) . . ? C3 Fe1 C5 65.24(12) . . ? C3 Fe1 C1 67.18(12) . . ? C5 Fe1 C1 40.13(12) . . ? C3 Fe1 C2 40.08(12) . . ? C5 Fe1 C2 67.06(12) . . ? C1 Fe1 C2 40.84(12) . . ? C3 Fe1 C4 39.22(12) . . ? C5 Fe1 C4 38.65(12) . . ? C1 Fe1 C4 67.16(12) . . ? C2 Fe1 C4 67.31(12) . . ? C3 Fe1 P4 98.34(9) . . ? C5 Fe1 P4 161.00(9) . . ? C1 Fe1 P4 144.35(9) . . ? C2 Fe1 P4 107.18(9) . . ? C4 Fe1 P4 122.42(9) . . ? C3 Fe1 P3 141.77(9) . . ? C5 Fe1 P3 129.86(9) . . ? C1 Fe1 P3 101.70(9) . . ? C2 Fe1 P3 107.34(9) . . ? C4 Fe1 P3 168.14(9) . . ? P4 Fe1 P3 68.90(3) . . ? C3 Fe1 P1 121.52(9) . . ? C5 Fe1 P1 111.04(9) . . ? C1 Fe1 P1 147.33(9) . . ? C2 Fe1 P1 161.40(9) . . ? C4 Fe1 P1 99.26(8) . . ? P4 Fe1 P1 68.26(3) . . ? P3 Fe1 P1 88.17(3) . . ? C3 Fe1 P2 164.00(9) . . ? C5 Fe1 P2 101.50(9) . . ? C1 Fe1 P2 109.09(9) . . ? C2 Fe1 P2 145.20(9) . . ? C4 Fe1 P2 124.79(9) . . ? P4 Fe1 P2 92.93(3) . . ? P3 Fe1 P2 53.46(3) . . ? P1 Fe1 P2 52.94(3) . . ? C10 Fe2 C8 65.22(12) . . ? C10 Fe2 C7 67.13(12) . . ? C8 Fe2 C7 39.99(12) . . ? C10 Fe2 C6 40.12(12) . . ? C8 Fe2 C6 67.09(12) . . ? C7 Fe2 C6 40.89(11) . . ? C10 Fe2 C9 39.52(12) . . ? C8 Fe2 C9 38.56(12) . . ? C7 Fe2 C9 67.15(12) . . ? C6 Fe2 C9 67.64(11) . . ? C10 Fe2 P4 98.44(9) . . ? C8 Fe2 P4 160.82(9) . . ? C7 Fe2 P4 144.94(9) . . ? C6 Fe2 P4 107.54(9) . . ? C9 Fe2 P4 122.31(9) . . ? C10 Fe2 P1 142.54(9) . . ? C8 Fe2 P1 130.25(9) . . ? C7 Fe2 P1 102.60(9) . . ? C6 Fe2 P1 108.21(9) . . ? C9 Fe2 P1 168.66(9) . . ? P4 Fe2 P1 68.80(3) . . ? C10 Fe2 P3 120.98(10) . . ? C8 Fe2 P3 110.41(9) . . ? C7 Fe2 P3 146.78(9) . . ? C6 Fe2 P3 160.95(9) . . ? C9 Fe2 P3 98.28(8) . . ? P4 Fe2 P3 68.25(3) . . ? P1 Fe2 P3 87.94(3) . . ? C10 Fe2 P2 163.47(9) . . ? C8 Fe2 P2 101.09(9) . . ? C7 Fe2 P2 108.99(9) . . ? C6 Fe2 P2 145.30(9) . . ? C9 Fe2 P2 123.96(9) . . ? P4 Fe2 P2 93.08(3) . . ? P1 Fe2 P2 53.28(3) . . ? P3 Fe2 P2 53.11(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 C5 C1 C2 C3 0.8(3) . . . . ? C11 C1 C2 C3 168.6(3) . . . . ? Fe1 C1 C2 C3 -59.6(2) . . . . ? C5 C1 C2 C21 -170.4(3) . . . . ? C11 C1 C2 C21 -2.7(6) . . . . ? Fe1 C1 C2 C21 129.1(4) . . . . ? C5 C1 C2 Fe1 60.5(2) . . . . ? C11 C1 C2 Fe1 -131.8(4) . . . . ? C1 C2 C3 C4 -2.0(4) . . . . ? C21 C2 C3 C4 170.7(3) . . . . ? Fe1 C2 C3 C4 -62.0(2) . . . . ? C1 C2 C3 Fe1 60.0(2) . . . . ? C21 C2 C3 Fe1 -127.3(3) . . . . ? C2 C3 C4 C5 2.3(3) . . . . ? Fe1 C3 C4 C5 -58.7(2) . . . . ? C2 C3 C4 C41 -170.3(3) . . . . ? Fe1 C3 C4 C41 128.7(3) . . . . ? C2 C3 C4 Fe1 61.0(2) . . . . ? C3 C4 C5 C1 -1.7(3) . . . . ? C41 C4 C5 C1 170.7(3) . . . . ? Fe1 C4 C5 C1 -59.9(2) . . . . ? C3 C4 C5 Fe1 58.2(2) . . . . ? C41 C4 C5 Fe1 -129.3(3) . . . . ? C2 C1 C5 C4 0.5(4) . . . . ? C11 C1 C5 C4 -169.5(3) . . . . ? Fe1 C1 C5 C4 61.2(2) . . . . ? C2 C1 C5 Fe1 -60.6(2) . . . . ? C11 C1 C5 Fe1 129.3(3) . . . . ? C10 C6 C7 C8 0.8(3) . . . . ? C61 C6 C7 C8 -169.6(3) . . . . ? Fe2 C6 C7 C8 60.6(2) . . . . ? C10 C6 C7 C71 168.8(3) . . . . ? C61 C6 C7 C71 -1.6(6) . . . . ? Fe2 C6 C7 C71 -131.4(4) . . . . ? C10 C6 C7 Fe2 -59.8(2) . . . . ? C61 C6 C7 Fe2 129.8(3) . . . . ? C6 C7 C8 C9 0.3(4) . . . . ? C71 C7 C8 C9 -170.0(3) . . . . ? Fe2 C7 C8 C9 60.8(2) . . . . ? C6 C7 C8 Fe2 -60.5(2) . . . . ? C71 C7 C8 Fe2 129.2(3) . . . . ? C7 C8 C9 C10 -1.3(3) . . . . ? Fe2 C8 C9 C10 58.2(2) . . . . ? C7 C8 C9 C91 170.2(3) . . . . ? Fe2 C8 C9 C91 -130.3(3) . . . . ? C7 C8 C9 Fe2 -59.5(2) . . . . ? C8 C9 C10 C6 1.9(3) . . . . ? C91 C9 C10 C6 -169.9(3) . . . . ? Fe2 C9 C10 C6 60.9(2) . . . . ? C8 C9 C10 Fe2 -59.0(2) . . . . ? C91 C9 C10 Fe2 129.2(3) . . . . ? C7 C6 C10 C9 -1.7(3) . . . . ? C61 C6 C10 C9 170.3(3) . . . . ? Fe2 C6 C10 C9 -61.9(2) . . . . ? C7 C6 C10 Fe2 60.2(2) . . . . ? C61 C6 C10 Fe2 -127.8(3) . . . . ? C5 C1 C11 C13 -160.7(3) . . . . ? C2 C1 C11 C13 32.8(5) . . . . ? Fe1 C1 C11 C13 -72.7(4) . . . . ? C5 C1 C11 C14 -39.2(4) . . . . ? C2 C1 C11 C14 154.3(4) . . . . ? Fe1 C1 C11 C14 48.9(4) . . . . ? C5 C1 C11 C12 77.6(4) . . . . ? C2 C1 C11 C12 -88.9(4) . . . . ? Fe1 C1 C11 C12 165.6(2) . . . . ? C3 C2 C21 C23 7.0(4) . . . . ? C1 C2 C21 C23 177.3(3) . . . . ? Fe1 C2 C21 C23 -81.1(3) . . . . ? C3 C2 C21 C22 -108.7(3) . . . . ? C1 C2 C21 C22 61.5(4) . . . . ? Fe1 C2 C21 C22 163.1(2) . . . . ? C3 C2 C21 C24 127.0(3) . . . . ? C1 C2 C21 C24 -62.7(5) . . . . ? Fe1 C2 C21 C24 38.9(4) . . . . ? C5 C4 C41 C44 147.6(3) . . . . ? C3 C4 C41 C44 -41.4(4) . . . . ? Fe1 C4 C41 C44 51.8(4) . . . . ? C5 C4 C41 C43 26.0(4) . . . . ? C3 C4 C41 C43 -163.0(3) . . . . ? Fe1 C4 C41 C43 -69.7(4) . . . . ? C5 C4 C41 C42 -92.6(4) . . . . ? C3 C4 C41 C42 78.4(4) . . . . ? Fe1 C4 C41 C42 171.7(3) . . . . ? C10 C6 C61 C62 126.3(3) . . . . ? C7 C6 C61 C62 -64.4(5) . . . . ? Fe2 C6 C61 C62 37.9(4) . . . . ? C10 C6 C61 C64 6.4(4) . . . . ? C7 C6 C61 C64 175.7(3) . . . . ? Fe2 C6 C61 C64 -81.9(3) . . . . ? C10 C6 C61 C63 -109.6(3) . . . . ? C7 C6 C61 C63 59.7(4) . . . . ? Fe2 C6 C61 C63 162.1(2) . . . . ? C8 C7 C71 C74 -159.7(3) . . . . ? C6 C7 C71 C74 33.4(5) . . . . ? Fe2 C7 C71 C74 -71.5(4) . . . . ? C8 C7 C71 C72 -39.2(4) . . . . ? C6 C7 C71 C72 153.9(4) . . . . ? Fe2 C7 C71 C72 49.0(4) . . . . ? C8 C7 C71 C73 79.0(3) . . . . ? C6 C7 C71 C73 -87.9(4) . . . . ? Fe2 C7 C71 C73 167.2(2) . . . . ? C8 C9 C91 C94 32.2(4) . . . . ? C10 C9 C91 C94 -157.9(3) . . . . ? Fe2 C9 C91 C94 -65.3(4) . . . . ? C8 C9 C91 C92 155.2(3) . . . . ? C10 C9 C91 C92 -34.9(4) . . . . ? Fe2 C9 C91 C92 57.6(4) . . . . ? C8 C9 C91 C93 -85.9(4) . . . . ? C10 C9 C91 C93 83.9(4) . . . . ? Fe2 C9 C91 C93 176.5(3) . . . . ? Fe2 P1 P2 P3 -49.11(4) . . . . ? Fe1 P1 P2 P3 48.08(4) . . . . ? P4 P1 P2 P3 -0.30(4) . . . . ? Fe1 P1 P2 Fe2 97.19(3) . . . . ? P4 P1 P2 Fe2 48.81(3) . . . . ? Fe2 P1 P2 Fe1 -97.19(3) . . . . ? P4 P1 P2 Fe1 -48.38(3) . . . . ? P1 P2 P3 Fe1 -48.77(4) . . . . ? Fe2 P2 P3 Fe1 -97.32(3) . . . . ? P1 P2 P3 Fe2 48.55(4) . . . . ? Fe1 P2 P3 Fe2 97.32(3) . . . . ? P1 P2 P3 P4 0.30(4) . . . . ? Fe2 P2 P3 P4 -48.25(3) . . . . ? Fe1 P2 P3 P4 49.08(3) . . . . ? P2 P1 P4 Fe2 -59.42(4) . . . . ? Fe1 P1 P4 Fe2 -118.19(4) . . . . ? P2 P1 P4 Fe1 58.77(4) . . . . ? Fe2 P1 P4 Fe1 118.19(4) . . . . ? P2 P1 P4 P3 0.26(4) . . . . ? Fe2 P1 P4 P3 59.68(3) . . . . ? Fe1 P1 P4 P3 -58.52(3) . . . . ? P2 P3 P4 Fe2 58.51(4) . . . . ? Fe1 P3 P4 Fe2 118.30(4) . . . . ? P2 P3 P4 Fe1 -59.79(4) . . . . ? Fe2 P3 P4 Fe1 -118.30(4) . . . . ? P2 P3 P4 P1 -0.26(4) . . . . ? Fe1 P3 P4 P1 59.53(3) . . . . ? Fe2 P3 P4 P1 -58.77(3) . . . . ? C4 C3 Fe1 C5 37.35(17) . . . . ? C2 C3 Fe1 C5 -83.2(2) . . . . ? C4 C3 Fe1 C1 81.34(19) . . . . ? C2 C3 Fe1 C1 -39.21(18) . . . . ? C4 C3 Fe1 C2 120.6(3) . . . . ? C2 C3 Fe1 C4 -120.6(3) . . . . ? C4 C3 Fe1 P4 -132.63(16) . . . . ? C2 C3 Fe1 P4 106.82(17) . . . . ? C4 C3 Fe1 P3 161.06(14) . . . . ? C2 C3 Fe1 P3 40.5(2) . . . . ? C4 C3 Fe1 P1 -63.07(19) . . . . ? C2 C3 Fe1 P1 176.37(14) . . . . ? C4 C3 Fe1 P2 1.7(4) . . . . ? C2 C3 Fe1 P2 -118.9(3) . . . . ? C4 C5 Fe1 C3 -37.89(18) . . . . ? C1 C5 Fe1 C3 83.4(2) . . . . ? C4 C5 Fe1 C1 -121.3(3) . . . . ? C4 C5 Fe1 C2 -81.86(19) . . . . ? C1 C5 Fe1 C2 39.40(19) . . . . ? C1 C5 Fe1 C4 121.3(3) . . . . ? C4 C5 Fe1 P4 -6.0(4) . . . . ? C1 C5 Fe1 P4 115.3(3) . . . . ? C4 C5 Fe1 P3 -175.77(14) . . . . ? C1 C5 Fe1 P3 -54.5(2) . . . . ? C4 C5 Fe1 P1 78.17(18) . . . . ? C1 C5 Fe1 P1 -160.56(16) . . . . ? C4 C5 Fe1 P2 132.67(16) . . . . ? C1 C5 Fe1 P2 -106.06(17) . . . . ? C5 C1 Fe1 C3 -78.11(19) . . . . ? C2 C1 Fe1 C3 38.50(19) . . . . ? C11 C1 Fe1 C3 171.5(3) . . . . ? C2 C1 Fe1 C5 116.6(3) . . . . ? C11 C1 Fe1 C5 -110.4(4) . . . . ? C5 C1 Fe1 C2 -116.6(3) . . . . ? C11 C1 Fe1 C2 133.0(4) . . . . ? C5 C1 Fe1 C4 -35.40(18) . . . . ? C2 C1 Fe1 C4 81.2(2) . . . . ? C11 C1 Fe1 C4 -145.8(3) . . . . ? C5 C1 Fe1 P4 -149.66(16) . . . . ? C2 C1 Fe1 P4 -33.0(3) . . . . ? C11 C1 Fe1 P4 100.0(3) . . . . ? C5 C1 Fe1 P3 140.34(17) . . . . ? C2 C1 Fe1 P3 -103.05(18) . . . . ? C11 C1 Fe1 P3 30.0(3) . . . . ? C5 C1 Fe1 P1 35.1(3) . . . . ? C2 C1 Fe1 P1 151.74(15) . . . . ? C11 C1 Fe1 P1 -75.2(4) . . . . ? C5 C1 Fe1 P2 85.21(18) . . . . ? C2 C1 Fe1 P2 -158.17(16) . . . . ? C11 C1 Fe1 P2 -25.1(3) . . . . ? C1 C2 Fe1 C3 -117.0(3) . . . . ? C21 C2 Fe1 C3 112.6(4) . . . . ? C3 C2 Fe1 C5 78.25(19) . . . . ? C1 C2 Fe1 C5 -38.73(19) . . . . ? C21 C2 Fe1 C5 -169.1(3) . . . . ? C3 C2 Fe1 C1 117.0(3) . . . . ? C21 C2 Fe1 C1 -130.4(4) . . . . ? C3 C2 Fe1 C4 36.17(18) . . . . ? C1 C2 Fe1 C4 -80.8(2) . . . . ? C21 C2 Fe1 C4 148.8(3) . . . . ? C3 C2 Fe1 P4 -82.45(17) . . . . ? C1 C2 Fe1 P4 160.57(17) . . . . ? C21 C2 Fe1 P4 30.2(3) . . . . ? C3 C2 Fe1 P3 -155.10(16) . . . . ? C1 C2 Fe1 P3 87.92(18) . . . . ? C21 C2 Fe1 P3 -42.5(3) . . . . ? C3 C2 Fe1 P1 -9.7(4) . . . . ? C1 C2 Fe1 P1 -126.7(3) . . . . ? C21 C2 Fe1 P1 102.9(4) . . . . ? C3 C2 Fe1 P2 154.98(15) . . . . ? C1 C2 Fe1 P2 38.0(3) . . . . ? C21 C2 Fe1 P2 -92.4(3) . . . . ? C5 C4 Fe1 C3 118.1(2) . . . . ? C41 C4 Fe1 C3 -119.8(4) . . . . ? C3 C4 Fe1 C5 -118.1(2) . . . . ? C41 C4 Fe1 C5 122.1(4) . . . . ? C5 C4 Fe1 C1 36.71(18) . . . . ? C3 C4 Fe1 C1 -81.40(19) . . . . ? C41 C4 Fe1 C1 158.8(3) . . . . ? C5 C4 Fe1 C2 81.17(19) . . . . ? C3 C4 Fe1 C2 -36.94(18) . . . . ? C41 C4 Fe1 C2 -156.7(3) . . . . ? C5 C4 Fe1 P4 177.69(15) . . . . ? C3 C4 Fe1 P4 59.58(19) . . . . ? C41 C4 Fe1 P4 -60.2(3) . . . . ? C5 C4 Fe1 P3 16.0(5) . . . . ? C3 C4 Fe1 P3 -102.1(4) . . . . ? C41 C4 Fe1 P3 138.1(3) . . . . ? C5 C4 Fe1 P1 -112.25(17) . . . . ? C3 C4 Fe1 P1 129.64(17) . . . . ? C41 C4 Fe1 P1 9.9(3) . . . . ? C5 C4 Fe1 P2 -61.3(2) . . . . ? C3 C4 Fe1 P2 -179.43(15) . . . . ? C41 C4 Fe1 P2 60.8(3) . . . . ? Fe2 P4 Fe1 C3 168.77(10) . . . . ? P1 P4 Fe1 C3 120.69(10) . . . . ? P3 P4 Fe1 C3 -142.60(10) . . . . ? Fe2 P4 Fe1 C5 139.8(3) . . . . ? P1 P4 Fe1 C5 91.7(3) . . . . ? P3 P4 Fe1 C5 -171.6(3) . . . . ? Fe2 P4 Fe1 C1 -129.14(15) . . . . ? P1 P4 Fe1 C1 -177.22(16) . . . . ? P3 P4 Fe1 C1 -80.51(16) . . . . ? Fe2 P4 Fe1 C2 -151.05(9) . . . . ? P1 P4 Fe1 C2 160.86(9) . . . . ? P3 P4 Fe1 C2 -102.42(9) . . . . ? Fe2 P4 Fe1 C4 135.33(10) . . . . ? P1 P4 Fe1 C4 87.25(10) . . . . ? P3 P4 Fe1 C4 -176.04(10) . . . . ? Fe2 P4 Fe1 P3 -48.63(3) . . . . ? P1 P4 Fe1 P3 -96.72(4) . . . . ? Fe2 P4 Fe1 P1 48.09(3) . . . . ? P3 P4 Fe1 P1 96.72(4) . . . . ? Fe2 P4 Fe1 P2 0.16(4) . . . . ? P1 P4 Fe1 P2 -47.93(3) . . . . ? P3 P4 Fe1 P2 48.79(3) . . . . ? P2 P3 Fe1 C3 -173.05(15) . . . . ? Fe2 P3 Fe1 C3 121.26(15) . . . . ? P4 P3 Fe1 C3 76.20(15) . . . . ? P2 P3 Fe1 C5 -72.81(12) . . . . ? Fe2 P3 Fe1 C5 -138.49(12) . . . . ? P4 P3 Fe1 C5 176.45(12) . . . . ? P2 P3 Fe1 C1 -105.21(9) . . . . ? Fe2 P3 Fe1 C1 -170.90(9) . . . . ? P4 P3 Fe1 C1 144.05(9) . . . . ? P2 P3 Fe1 C2 -147.07(9) . . . . ? Fe2 P3 Fe1 C2 147.24(9) . . . . ? P4 P3 Fe1 C2 102.19(9) . . . . ? P2 P3 Fe1 C4 -85.8(4) . . . . ? Fe2 P3 Fe1 C4 -151.4(4) . . . . ? P4 P3 Fe1 C4 163.5(4) . . . . ? P2 P3 Fe1 P4 110.74(4) . . . . ? Fe2 P3 Fe1 P4 45.05(3) . . . . ? P2 P3 Fe1 P1 43.38(4) . . . . ? Fe2 P3 Fe1 P1 -22.31(3) . . . . ? P4 P3 Fe1 P1 -67.36(3) . . . . ? Fe2 P3 Fe1 P2 -65.69(3) . . . . ? P4 P3 Fe1 P2 -110.74(4) . . . . ? P2 P1 Fe1 C3 161.79(11) . . . . ? Fe2 P1 Fe1 C3 -131.83(11) . . . . ? P4 P1 Fe1 C3 -86.48(11) . . . . ? P2 P1 Fe1 C5 88.68(10) . . . . ? Fe2 P1 Fe1 C5 155.06(10) . . . . ? P4 P1 Fe1 C5 -159.59(10) . . . . ? P2 P1 Fe1 C1 65.28(17) . . . . ? Fe2 P1 Fe1 C1 131.65(16) . . . . ? P4 P1 Fe1 C1 177.00(17) . . . . ? P2 P1 Fe1 C2 169.1(3) . . . . ? Fe2 P1 Fe1 C2 -124.5(3) . . . . ? P4 P1 Fe1 C2 -79.1(3) . . . . ? P2 P1 Fe1 C4 126.96(9) . . . . ? Fe2 P1 Fe1 C4 -166.66(9) . . . . ? P4 P1 Fe1 C4 -121.32(9) . . . . ? P2 P1 Fe1 P4 -111.73(4) . . . . ? Fe2 P1 Fe1 P4 -45.35(3) . . . . ? P2 P1 Fe1 P3 -43.75(4) . . . . ? Fe2 P1 Fe1 P3 22.63(3) . . . . ? P4 P1 Fe1 P3 67.98(4) . . . . ? Fe2 P1 Fe1 P2 66.38(4) . . . . ? P4 P1 Fe1 P2 111.73(4) . . . . ? P1 P2 Fe1 C3 -75.1(3) . . . . ? P3 P2 Fe1 C3 164.2(3) . . . . ? Fe2 P2 Fe1 C3 -135.0(3) . . . . ? P1 P2 Fe1 C5 -107.79(10) . . . . ? P3 P2 Fe1 C5 131.55(10) . . . . ? Fe2 P2 Fe1 C5 -167.71(9) . . . . ? P1 P2 Fe1 C1 -148.74(10) . . . . ? P3 P2 Fe1 C1 90.60(10) . . . . ? Fe2 P2 Fe1 C1 151.35(9) . . . . ? P1 P2 Fe1 C2 -173.96(15) . . . . ? P3 P2 Fe1 C2 65.39(16) . . . . ? Fe2 P2 Fe1 C2 126.13(15) . . . . ? P1 P2 Fe1 C4 -73.79(10) . . . . ? P3 P2 Fe1 C4 165.55(10) . . . . ? Fe2 P2 Fe1 C4 -133.71(10) . . . . ? P1 P2 Fe1 P4 59.77(4) . . . . ? P3 P2 Fe1 P4 -60.88(4) . . . . ? Fe2 P2 Fe1 P4 -0.14(3) . . . . ? P1 P2 Fe1 P3 120.65(5) . . . . ? Fe2 P2 Fe1 P3 60.74(3) . . . . ? P3 P2 Fe1 P1 -120.65(5) . . . . ? Fe2 P2 Fe1 P1 -59.91(3) . . . . ? C9 C10 Fe2 C8 37.46(17) . . . . ? C6 C10 Fe2 C8 -83.3(2) . . . . ? C9 C10 Fe2 C7 81.31(19) . . . . ? C6 C10 Fe2 C7 -39.41(18) . . . . ? C9 C10 Fe2 C6 120.7(3) . . . . ? C6 C10 Fe2 C9 -120.7(3) . . . . ? C9 C10 Fe2 P4 -132.02(17) . . . . ? C6 C10 Fe2 P4 107.26(17) . . . . ? C9 C10 Fe2 P1 162.03(14) . . . . ? C6 C10 Fe2 P1 41.3(2) . . . . ? C9 C10 Fe2 P3 -62.37(19) . . . . ? C6 C10 Fe2 P3 176.91(14) . . . . ? C9 C10 Fe2 P2 1.7(4) . . . . ? C6 C10 Fe2 P2 -119.1(3) . . . . ? C9 C8 Fe2 C10 -38.38(18) . . . . ? C7 C8 Fe2 C10 83.4(2) . . . . ? C9 C8 Fe2 C7 -121.7(3) . . . . ? C9 C8 Fe2 C6 -82.38(19) . . . . ? C7 C8 Fe2 C6 39.36(18) . . . . ? C7 C8 Fe2 C9 121.7(3) . . . . ? C9 C8 Fe2 P4 -5.0(4) . . . . ? C7 C8 Fe2 P4 116.7(3) . . . . ? C9 C8 Fe2 P1 -177.37(14) . . . . ? C7 C8 Fe2 P1 -55.6(2) . . . . ? C9 C8 Fe2 P3 77.28(18) . . . . ? C7 C8 Fe2 P3 -160.98(15) . . . . ? C9 C8 Fe2 P2 131.85(17) . . . . ? C7 C8 Fe2 P2 -106.41(17) . . . . ? C8 C7 Fe2 C10 -78.2(2) . . . . ? C6 C7 Fe2 C10 38.67(18) . . . . ? C71 C7 Fe2 C10 171.5(3) . . . . ? C6 C7 Fe2 C8 116.8(3) . . . . ? C71 C7 Fe2 C8 -110.4(4) . . . . ? C8 C7 Fe2 C6 -116.8(3) . . . . ? C71 C7 Fe2 C6 132.8(4) . . . . ? C8 C7 Fe2 C9 -35.12(18) . . . . ? C6 C7 Fe2 C9 81.72(19) . . . . ? C71 C7 Fe2 C9 -145.5(3) . . . . ? C8 C7 Fe2 P4 -149.27(16) . . . . ? C6 C7 Fe2 P4 -32.4(3) . . . . ? C71 C7 Fe2 P4 100.4(3) . . . . ? C8 C7 Fe2 P1 139.79(16) . . . . ? C6 C7 Fe2 P1 -103.37(17) . . . . ? C71 C7 Fe2 P1 29.4(3) . . . . ? C8 C7 Fe2 P3 33.9(3) . . . . ? C6 C7 Fe2 P3 150.73(15) . . . . ? C71 C7 Fe2 P3 -76.5(3) . . . . ? C8 C7 Fe2 P2 84.61(18) . . . . ? C6 C7 Fe2 P2 -158.55(15) . . . . ? C71 C7 Fe2 P2 -25.8(3) . . . . ? C7 C6 Fe2 C10 -116.7(3) . . . . ? C61 C6 Fe2 C10 112.5(4) . . . . ? C10 C6 Fe2 C8 78.18(19) . . . . ? C7 C6 Fe2 C8 -38.50(18) . . . . ? C61 C6 Fe2 C8 -169.3(3) . . . . ? C10 C6 Fe2 C7 116.7(3) . . . . ? C61 C6 Fe2 C7 -130.8(4) . . . . ? C10 C6 Fe2 C9 36.26(18) . . . . ? C7 C6 Fe2 C9 -80.42(19) . . . . ? C61 C6 Fe2 C9 148.8(3) . . . . ? C10 C6 Fe2 P4 -82.17(17) . . . . ? C7 C6 Fe2 P4 161.15(16) . . . . ? C61 C6 Fe2 P4 30.3(3) . . . . ? C10 C6 Fe2 P1 -154.99(16) . . . . ? C7 C6 Fe2 P1 88.33(17) . . . . ? C61 C6 Fe2 P1 -42.5(3) . . . . ? C10 C6 Fe2 P3 -8.2(4) . . . . ? C7 C6 Fe2 P3 -124.8(3) . . . . ? C61 C6 Fe2 P3 104.4(3) . . . . ? C10 C6 Fe2 P2 154.09(16) . . . . ? C7 C6 Fe2 P2 37.4(3) . . . . ? C61 C6 Fe2 P2 -93.4(3) . . . . ? C8 C9 Fe2 C10 117.6(3) . . . . ? C91 C9 Fe2 C10 -118.7(4) . . . . ? C10 C9 Fe2 C8 -117.6(3) . . . . ? C91 C9 Fe2 C8 123.7(4) . . . . ? C8 C9 Fe2 C7 36.38(18) . . . . ? C10 C9 Fe2 C7 -81.27(19) . . . . ? C91 C9 Fe2 C7 160.1(3) . . . . ? C8 C9 Fe2 C6 80.8(2) . . . . ? C10 C9 Fe2 C6 -36.80(18) . . . . ? C91 C9 Fe2 C6 -155.5(3) . . . . ? C8 C9 Fe2 P4 178.05(16) . . . . ? C10 C9 Fe2 P4 60.40(19) . . . . ? C91 C9 Fe2 P4 -58.3(3) . . . . ? C8 C9 Fe2 P1 10.3(6) . . . . ? C10 C9 Fe2 P1 -107.4(5) . . . . ? C91 C9 Fe2 P1 133.9(4) . . . . ? C8 C9 Fe2 P3 -112.50(18) . . . . ? C10 C9 Fe2 P3 129.86(17) . . . . ? C91 C9 Fe2 P3 11.2(3) . . . . ? C8 C9 Fe2 P2 -61.8(2) . . . . ? C10 C9 Fe2 P2 -179.43(15) . . . . ? C91 C9 Fe2 P2 61.9(3) . . . . ? Fe1 P4 Fe2 C10 167.95(10) . . . . ? P1 P4 Fe2 C10 -143.43(10) . . . . ? P3 P4 Fe2 C10 120.07(10) . . . . ? Fe1 P4 Fe2 C8 137.6(3) . . . . ? P1 P4 Fe2 C8 -173.7(3) . . . . ? P3 P4 Fe2 C8 89.8(3) . . . . ? Fe1 P4 Fe2 C7 -130.26(15) . . . . ? P1 P4 Fe2 C7 -81.64(15) . . . . ? P3 P4 Fe2 C7 -178.14(15) . . . . ? Fe1 P4 Fe2 C6 -151.86(9) . . . . ? P1 P4 Fe2 C6 -103.24(9) . . . . ? P3 P4 Fe2 C6 160.26(9) . . . . ? Fe1 P4 Fe2 C9 133.94(10) . . . . ? P1 P4 Fe2 C9 -177.44(10) . . . . ? P3 P4 Fe2 C9 86.06(10) . . . . ? Fe1 P4 Fe2 P1 -48.62(3) . . . . ? P3 P4 Fe2 P1 -96.50(4) . . . . ? Fe1 P4 Fe2 P3 47.88(3) . . . . ? P1 P4 Fe2 P3 96.50(4) . . . . ? Fe1 P4 Fe2 P2 -0.16(4) . . . . ? P1 P4 Fe2 P2 48.46(3) . . . . ? P3 P4 Fe2 P2 -48.04(4) . . . . ? P2 P1 Fe2 C10 -173.15(15) . . . . ? Fe1 P1 Fe2 C10 120.86(15) . . . . ? P4 P1 Fe2 C10 75.67(15) . . . . ? P2 P1 Fe2 C8 -71.52(12) . . . . ? Fe1 P1 Fe2 C8 -137.51(12) . . . . ? P4 P1 Fe2 C8 177.31(12) . . . . ? P2 P1 Fe2 C7 -104.44(9) . . . . ? Fe1 P1 Fe2 C7 -170.43(9) . . . . ? P4 P1 Fe2 C7 144.38(9) . . . . ? P2 P1 Fe2 C6 -146.55(9) . . . . ? Fe1 P1 Fe2 C6 147.46(9) . . . . ? P4 P1 Fe2 C6 102.27(9) . . . . ? P2 P1 Fe2 C9 -79.9(4) . . . . ? Fe1 P1 Fe2 C9 -145.9(4) . . . . ? P4 P1 Fe2 C9 168.9(4) . . . . ? P2 P1 Fe2 P4 111.18(4) . . . . ? Fe1 P1 Fe2 P4 45.19(3) . . . . ? P2 P1 Fe2 P3 43.74(4) . . . . ? Fe1 P1 Fe2 P3 -22.25(3) . . . . ? P4 P1 Fe2 P3 -67.44(4) . . . . ? Fe1 P1 Fe2 P2 -65.99(3) . . . . ? P4 P1 Fe2 P2 -111.18(4) . . . . ? P2 P3 Fe2 C10 161.35(11) . . . . ? Fe1 P3 Fe2 C10 -132.20(11) . . . . ? P4 P3 Fe2 C10 -86.83(11) . . . . ? P2 P3 Fe2 C8 88.70(10) . . . . ? Fe1 P3 Fe2 C8 155.16(9) . . . . ? P4 P3 Fe2 C8 -159.48(10) . . . . ? P2 P3 Fe2 C7 66.23(16) . . . . ? Fe1 P3 Fe2 C7 132.68(16) . . . . ? P4 P3 Fe2 C7 178.05(16) . . . . ? P2 P3 Fe2 C6 167.5(3) . . . . ? Fe1 P3 Fe2 C6 -126.1(3) . . . . ? P4 P3 Fe2 C6 -80.7(3) . . . . ? P2 P3 Fe2 C9 126.62(9) . . . . ? Fe1 P3 Fe2 C9 -166.93(9) . . . . ? P4 P3 Fe2 C9 -121.56(9) . . . . ? P2 P3 Fe2 P4 -111.82(4) . . . . ? Fe1 P3 Fe2 P4 -45.36(3) . . . . ? P2 P3 Fe2 P1 -43.86(4) . . . . ? Fe1 P3 Fe2 P1 22.60(3) . . . . ? P4 P3 Fe2 P1 67.96(4) . . . . ? Fe1 P3 Fe2 P2 66.46(4) . . . . ? P4 P3 Fe2 P2 111.82(4) . . . . ? P1 P2 Fe2 C10 165.2(3) . . . . ? P3 P2 Fe2 C10 -74.5(3) . . . . ? Fe1 P2 Fe2 C10 -134.1(3) . . . . ? P1 P2 Fe2 C8 132.47(9) . . . . ? P3 P2 Fe2 C8 -107.29(9) . . . . ? Fe1 P2 Fe2 C8 -166.86(9) . . . . ? P1 P2 Fe2 C7 91.78(10) . . . . ? P3 P2 Fe2 C7 -147.98(10) . . . . ? Fe1 P2 Fe2 C7 152.45(9) . . . . ? P1 P2 Fe2 C6 66.90(15) . . . . ? P3 P2 Fe2 C6 -172.85(15) . . . . ? Fe1 P2 Fe2 C6 127.58(15) . . . . ? P1 P2 Fe2 C9 166.51(10) . . . . ? P3 P2 Fe2 C9 -73.25(11) . . . . ? Fe1 P2 Fe2 C9 -132.82(10) . . . . ? P1 P2 Fe2 P4 -60.53(4) . . . . ? P3 P2 Fe2 P4 59.71(4) . . . . ? Fe1 P2 Fe2 P4 0.14(3) . . . . ? P3 P2 Fe2 P1 120.25(5) . . . . ? Fe1 P2 Fe2 P1 60.67(3) . . . . ? P1 P2 Fe2 P3 -120.25(5) . . . . ? Fe1 P2 Fe2 P3 -59.57(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.948 _refine_diff_density_min -0.512 _refine_diff_density_rms 0.066