# 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_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Ian Manners' _publ_contact_author_email Ian.Manners@bristol.ac.uk loop_ _publ_author_name J.Gilroy A.Russell A.Stonor L.Chabanne S.Baljak M.Haddow I.Manners data_meso-13 _database_code_depnum_ccdc_archive 'CCDC 839550' #TrackingRef '- Combined_cifs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H32 Fe' _chemical_formula_sum 'C24 H32 Fe' _chemical_formula_weight 376.35 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 ' _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.731(3) _cell_length_b 11.057(4) _cell_length_c 18.275(5) _cell_angle_alpha 89.321(18) _cell_angle_beta 76.443(17) _cell_angle_gamma 87.163(19) _cell_volume 1909.2(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7399 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 32.08 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.172 _exptl_crystal_size_mid 0.097 _exptl_crystal_size_min 0.053 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.309 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 808 _exptl_absorpt_coefficient_mu 0.793 _exptl_absorpt_correction_type multi_scan _exptl_absorpt_correction_T_min 0.6570 _exptl_absorpt_correction_T_max 0.7466 _exptl_absorpt_process_details 'SADABS v2008/1' _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 kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 41473 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_sigmaI/netI 0.0613 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 33.64 _reflns_number_total 12596 _reflns_number_gt 7599 _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, 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^)+(0.0499P)^2^+0.1870P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12596 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0979 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.1127 _refine_ls_wR_factor_gt 0.0939 _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_restrained_S_all 0.986 _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 -0.30642(3) 0.14537(3) 0.418884(14) 0.03208(8) Uani 1 1 d . . . Fe2 Fe -0.29636(3) 0.66246(3) 0.156642(14) 0.03170(8) Uani 1 1 d . . . C1 C -0.16926(19) 0.19064(17) 0.47662(9) 0.0308(4) Uani 1 1 d . . . C2 C -0.1864(2) 0.06303(18) 0.48221(10) 0.0331(4) Uani 1 1 d . . . H2 H -0.1100 -0.0009 0.4643 0.040 Uiso 1 1 calc R . . C3 C -0.3314(2) 0.0415(2) 0.51597(10) 0.0397(5) Uani 1 1 d . . . H3 H -0.3741 -0.0394 0.5240 0.048 Uiso 1 1 calc R . . C4 C -0.4045(2) 0.1550(2) 0.53328(10) 0.0415(5) Uani 1 1 d . . . H4 H -0.5083 0.1687 0.5553 0.050 Uiso 1 1 calc R . . C5 C -0.3058(2) 0.24646(19) 0.51045(10) 0.0382(4) Uani 1 1 d . . . H5 H -0.3284 0.3356 0.5153 0.046 Uiso 1 1 calc R . . C6 C -0.16320(19) 0.19281(17) 0.32773(9) 0.0317(4) Uani 1 1 d . . . C7 C -0.2079(2) 0.07375(19) 0.31769(10) 0.0361(4) Uani 1 1 d . . . H7 H -0.1453 -0.0018 0.3097 0.043 Uiso 1 1 calc R . . C8 C -0.3564(2) 0.0798(2) 0.32334(11) 0.0441(5) Uani 1 1 d . . . H8 H -0.4160 0.0094 0.3213 0.053 Uiso 1 1 calc R . . C9 C -0.4062(2) 0.2021(2) 0.33496(11) 0.0461(5) Uani 1 1 d . . . H9 H -0.5067 0.2333 0.3425 0.055 Uiso 1 1 calc R . . C10 C -0.2878(2) 0.2723(2) 0.33649(10) 0.0407(5) Uani 1 1 d . . . H10 H -0.2914 0.3619 0.3443 0.049 Uiso 1 1 calc R . . C11 C -0.04769(19) 0.26111(17) 0.42954(9) 0.0306(4) Uani 1 1 d . . . H11 H -0.0857 0.3471 0.4337 0.037 Uiso 1 1 calc R . . C12 C -0.02280(19) 0.23152(17) 0.34229(9) 0.0301(4) Uani 1 1 d . . . H12 H -0.0069 0.3117 0.3166 0.036 Uiso 1 1 calc R . . C13 C 0.08466(19) 0.26360(16) 0.46208(9) 0.0296(4) Uani 1 1 d . . . H13 H 0.1432 0.1871 0.4472 0.035 Uiso 1 1 calc R . . C14 C 0.1752(2) 0.37129(19) 0.43128(11) 0.0399(5) Uani 1 1 d . . . H14A H 0.2077 0.3637 0.3759 0.048 Uiso 1 1 calc R . . H14B H 0.1161 0.4473 0.4423 0.048 Uiso 1 1 calc R . . C15 C 0.3037(2) 0.3786(2) 0.46515(12) 0.0485(5) Uani 1 1 d . . . H15A H 0.3688 0.3072 0.4491 0.058 Uiso 1 1 calc R . . H15B H 0.3549 0.4520 0.4460 0.058 Uiso 1 1 calc R . . C16 C 0.2611(2) 0.3831(2) 0.55035(12) 0.0481(5) Uani 1 1 d . . . H16A H 0.2058 0.4597 0.5666 0.058 Uiso 1 1 calc R . . H16B H 0.3470 0.3816 0.5706 0.058 Uiso 1 1 calc R . . C17 C 0.1727(2) 0.2763(2) 0.58164(11) 0.0435(5) Uani 1 1 d . . . H17A H 0.1414 0.2837 0.6371 0.052 Uiso 1 1 calc R . . H17B H 0.2316 0.2002 0.5701 0.052 Uiso 1 1 calc R . . C18 C 0.0433(2) 0.27041(18) 0.54825(10) 0.0362(4) Uani 1 1 d . . . H18A H -0.0199 0.3431 0.5639 0.043 Uiso 1 1 calc R . . H18B H -0.0096 0.1983 0.5683 0.043 Uiso 1 1 calc R . . C19 C 0.10963(19) 0.15071(17) 0.30533(9) 0.0304(4) Uani 1 1 d . . . H19 H 0.1925 0.1941 0.3136 0.036 Uiso 1 1 calc R . . C20 C 0.1287(2) 0.14563(19) 0.21944(10) 0.0381(4) Uani 1 1 d . . . H20A H 0.0546 0.0964 0.2073 0.046 Uiso 1 1 calc R . . H20B H 0.1174 0.2285 0.1999 0.046 Uiso 1 1 calc R . . C21 C 0.2751(2) 0.0903(2) 0.18111(12) 0.0508(6) Uani 1 1 d . . . H21A H 0.2823 0.0834 0.1264 0.061 Uiso 1 1 calc R . . H21B H 0.3487 0.1446 0.1884 0.061 Uiso 1 1 calc R . . C22 C 0.3013(2) -0.0339(2) 0.21282(12) 0.0535(6) Uani 1 1 d . . . H22A H 0.4006 -0.0622 0.1914 0.064 Uiso 1 1 calc R . . H22B H 0.2390 -0.0917 0.1973 0.064 Uiso 1 1 calc R . . C23 C 0.2740(2) -0.0331(2) 0.29823(11) 0.0439(5) Uani 1 1 d . . . H23A H 0.3467 0.0137 0.3135 0.053 Uiso 1 1 calc R . . H23B H 0.2823 -0.1172 0.3165 0.053 Uiso 1 1 calc R . . C24 C 0.12695(19) 0.02246(18) 0.33477(10) 0.0337(4) Uani 1 1 d . . . H24A H 0.0535 -0.0281 0.3233 0.040 Uiso 1 1 calc R . . H24B H 0.1144 0.0246 0.3901 0.040 Uiso 1 1 calc R . . C25 C -0.15055(19) 0.70128(18) 0.21103(9) 0.0319(4) Uani 1 1 d . . . C26 C -0.20519(19) 0.58562(19) 0.23538(10) 0.0357(4) Uani 1 1 d . . . H26 H -0.1490 0.5067 0.2301 0.043 Uiso 1 1 calc R . . C27 C -0.3545(2) 0.6015(2) 0.26684(10) 0.0420(5) Uani 1 1 d . . . H27 H -0.4206 0.5355 0.2856 0.050 Uiso 1 1 calc R . . C28 C -0.3928(2) 0.7257(2) 0.26351(11) 0.0467(5) Uani 1 1 d . . . H28 H -0.4907 0.7634 0.2796 0.056 Uiso 1 1 calc R . . C29 C -0.2676(2) 0.7875(2) 0.23052(11) 0.0406(5) Uani 1 1 d . . . H29 H -0.2632 0.8766 0.2209 0.049 Uiso 1 1 calc R . . C30 C -0.15606(19) 0.70069(18) 0.06294(9) 0.0325(4) Uani 1 1 d . . . C31 C -0.1823(2) 0.57407(18) 0.06501(10) 0.0356(4) Uani 1 1 d . . . H31 H -0.1103 0.5063 0.0650 0.043 Uiso 1 1 calc R . . C32 C -0.3295(2) 0.5610(2) 0.06894(11) 0.0423(5) Uani 1 1 d . . . H32 H -0.3785 0.4828 0.0738 0.051 Uiso 1 1 calc R . . C33 C -0.3949(2) 0.6783(2) 0.06766(11) 0.0454(5) Uani 1 1 d . . . H33 H -0.4979 0.6976 0.0716 0.055 Uiso 1 1 calc R . . C34 C -0.2883(2) 0.7640(2) 0.06271(11) 0.0423(5) Uani 1 1 d . . . H34 H -0.3041 0.8540 0.0616 0.051 Uiso 1 1 calc R . . C35 C -0.00635(19) 0.73146(17) 0.15971(10) 0.0316(4) Uani 1 1 d . . . H35 H 0.0163 0.8098 0.1799 0.038 Uiso 1 1 calc R . . C36 C -0.02935(19) 0.76470(17) 0.07866(9) 0.0314(4) Uani 1 1 d . . . H36 H -0.0614 0.8522 0.0828 0.038 Uiso 1 1 calc R . . C37 C 0.11997(19) 0.64431(17) 0.16461(9) 0.0318(4) Uani 1 1 d . . . H37 H 0.2056 0.6838 0.1348 0.038 Uiso 1 1 calc R . . C38 C 0.12898(19) 0.51603(17) 0.13280(10) 0.0343(4) Uani 1 1 d . . . H38A H 0.1148 0.5196 0.0809 0.041 Uiso 1 1 calc R . . H38B H 0.0532 0.4683 0.1639 0.041 Uiso 1 1 calc R . . C39 C 0.2735(2) 0.4541(2) 0.13224(11) 0.0423(5) Uani 1 1 d . . . H39A H 0.2768 0.3706 0.1128 0.051 Uiso 1 1 calc R . . H39B H 0.3484 0.4987 0.0980 0.051 Uiso 1 1 calc R . . C40 C 0.3020(2) 0.4499(2) 0.21051(12) 0.0505(6) Uani 1 1 d . . . H40A H 0.2362 0.3948 0.2426 0.061 Uiso 1 1 calc R . . H40B H 0.3997 0.4169 0.2072 0.061 Uiso 1 1 calc R . . C41 C 0.2840(2) 0.5742(2) 0.24675(12) 0.0463(5) Uani 1 1 d . . . H41A H 0.3604 0.6253 0.2196 0.056 Uiso 1 1 calc R . . H41B H 0.2926 0.5661 0.2995 0.056 Uiso 1 1 calc R . . C42 C 0.1402(2) 0.63616(19) 0.24549(10) 0.0378(4) Uani 1 1 d . . . H42A H 0.1342 0.7186 0.2669 0.045 Uiso 1 1 calc R . . H42B H 0.0637 0.5897 0.2770 0.045 Uiso 1 1 calc R . . C43 C 0.1048(2) 0.76095(17) 0.01316(9) 0.0323(4) Uani 1 1 d . . . H43 H 0.1564 0.6807 0.0143 0.039 Uiso 1 1 calc R . . C44 C 0.0667(2) 0.7745(2) -0.06321(10) 0.0405(5) Uani 1 1 d . . . H44A H 0.0124 0.8523 -0.0646 0.049 Uiso 1 1 calc R . . H44B H 0.0057 0.7083 -0.0697 0.049 Uiso 1 1 calc R . . C45 C 0.1990(2) 0.7709(2) -0.12794(11) 0.0496(6) Uani 1 1 d . . . H45A H 0.2483 0.6902 -0.1295 0.059 Uiso 1 1 calc R . . H45B H 0.1705 0.7832 -0.1762 0.059 Uiso 1 1 calc R . . C46 C 0.2997(3) 0.8675(3) -0.11942(12) 0.0572(6) Uani 1 1 d . . . H46A H 0.3868 0.8586 -0.1602 0.069 Uiso 1 1 calc R . . H46B H 0.2547 0.9486 -0.1242 0.069 Uiso 1 1 calc R . . C47 C 0.3382(2) 0.8574(3) -0.04380(12) 0.0561(6) Uani 1 1 d . . . H47A H 0.3975 0.9252 -0.0379 0.067 Uiso 1 1 calc R . . H47B H 0.3940 0.7807 -0.0416 0.067 Uiso 1 1 calc R . . C48 C 0.2048(2) 0.8606(2) 0.02069(11) 0.0456(5) Uani 1 1 d . . . H48A H 0.2328 0.8508 0.0692 0.055 Uiso 1 1 calc R . . H48B H 0.1540 0.9406 0.0212 0.055 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 0.03025(14) 0.04063(17) 0.02586(13) -0.00110(11) -0.00831(10) 0.00214(11) Fe2 0.03180(14) 0.03829(16) 0.02605(13) -0.00204(11) -0.00908(10) -0.00021(11) C1 0.0329(9) 0.0378(10) 0.0228(8) -0.0011(7) -0.0087(7) -0.0012(8) C2 0.0350(10) 0.0364(10) 0.0293(9) 0.0038(8) -0.0110(7) -0.0013(8) C3 0.0398(11) 0.0479(12) 0.0326(10) 0.0065(9) -0.0103(8) -0.0071(9) C4 0.0356(10) 0.0584(14) 0.0285(9) -0.0006(9) -0.0037(8) -0.0007(10) C5 0.0431(11) 0.0423(11) 0.0286(9) -0.0045(8) -0.0082(8) 0.0043(9) C6 0.0338(9) 0.0393(11) 0.0223(8) 0.0010(7) -0.0084(7) 0.0050(8) C7 0.0326(10) 0.0451(12) 0.0320(9) -0.0079(8) -0.0107(7) 0.0019(8) C8 0.0323(10) 0.0677(15) 0.0343(10) -0.0105(10) -0.0112(8) -0.0008(10) C9 0.0353(11) 0.0731(16) 0.0314(10) -0.0020(10) -0.0132(8) 0.0099(10) C10 0.0458(12) 0.0478(12) 0.0296(9) 0.0039(8) -0.0136(8) 0.0095(10) C11 0.0369(10) 0.0281(9) 0.0269(8) 0.0006(7) -0.0084(7) 0.0009(8) C12 0.0356(9) 0.0304(9) 0.0249(8) 0.0034(7) -0.0083(7) -0.0015(8) C13 0.0346(9) 0.0282(9) 0.0268(8) -0.0012(7) -0.0089(7) -0.0014(7) C14 0.0490(12) 0.0362(11) 0.0356(10) -0.0001(8) -0.0106(9) -0.0085(9) C15 0.0482(12) 0.0490(13) 0.0500(12) -0.0082(10) -0.0123(10) -0.0125(10) C16 0.0487(12) 0.0511(14) 0.0489(12) -0.0181(10) -0.0203(10) 0.0012(10) C17 0.0507(12) 0.0500(13) 0.0327(10) -0.0090(9) -0.0170(9) 0.0059(10) C18 0.0425(11) 0.0385(11) 0.0282(9) -0.0031(8) -0.0097(8) -0.0003(9) C19 0.0300(9) 0.0349(10) 0.0270(8) -0.0002(7) -0.0077(7) -0.0039(8) C20 0.0417(11) 0.0465(12) 0.0261(9) 0.0018(8) -0.0071(8) -0.0051(9) C21 0.0458(12) 0.0658(16) 0.0357(11) -0.0047(10) 0.0020(9) -0.0083(11) C22 0.0421(12) 0.0647(16) 0.0489(13) -0.0163(11) -0.0022(10) 0.0057(11) C23 0.0350(10) 0.0503(13) 0.0474(12) -0.0065(10) -0.0133(9) 0.0073(9) C24 0.0333(9) 0.0380(11) 0.0308(9) -0.0008(8) -0.0100(7) 0.0006(8) C25 0.0351(10) 0.0393(11) 0.0227(8) -0.0043(7) -0.0094(7) -0.0019(8) C26 0.0316(9) 0.0474(12) 0.0279(8) 0.0043(8) -0.0074(7) -0.0002(8) C27 0.0337(10) 0.0609(14) 0.0311(10) 0.0055(9) -0.0067(8) -0.0062(10) C28 0.0371(11) 0.0691(16) 0.0322(10) -0.0113(10) -0.0059(8) 0.0072(10) C29 0.0444(11) 0.0437(12) 0.0340(10) -0.0108(9) -0.0109(8) 0.0043(9) C30 0.0357(10) 0.0410(11) 0.0220(8) 0.0013(7) -0.0089(7) -0.0022(8) C31 0.0397(10) 0.0396(11) 0.0279(9) -0.0070(8) -0.0084(8) -0.0025(8) C32 0.0429(11) 0.0532(13) 0.0345(10) -0.0058(9) -0.0148(8) -0.0104(10) C33 0.0389(11) 0.0656(15) 0.0368(10) 0.0044(10) -0.0186(9) -0.0054(11) C34 0.0463(12) 0.0474(13) 0.0367(10) 0.0076(9) -0.0177(9) 0.0000(10) C35 0.0366(10) 0.0341(10) 0.0254(8) -0.0018(7) -0.0095(7) -0.0042(8) C36 0.0387(10) 0.0306(10) 0.0265(8) 0.0017(7) -0.0104(7) -0.0031(8) C37 0.0320(9) 0.0389(10) 0.0252(8) 0.0012(7) -0.0073(7) -0.0071(8) C38 0.0352(10) 0.0385(11) 0.0296(9) 0.0002(8) -0.0080(7) -0.0035(8) C39 0.0392(11) 0.0457(12) 0.0402(11) 0.0026(9) -0.0066(9) 0.0018(9) C40 0.0424(12) 0.0623(16) 0.0497(13) 0.0121(11) -0.0177(10) 0.0014(11) C41 0.0429(12) 0.0634(15) 0.0388(11) 0.0092(10) -0.0200(9) -0.0134(11) C42 0.0387(10) 0.0478(12) 0.0303(9) 0.0009(8) -0.0135(8) -0.0099(9) C43 0.0388(10) 0.0333(10) 0.0261(8) 0.0030(7) -0.0101(7) -0.0045(8) C44 0.0464(12) 0.0473(12) 0.0293(9) 0.0055(8) -0.0117(8) -0.0050(10) C45 0.0531(13) 0.0664(16) 0.0281(10) 0.0072(10) -0.0081(9) -0.0007(11) C46 0.0519(14) 0.0757(18) 0.0407(12) 0.0196(11) -0.0037(10) -0.0119(12) C47 0.0499(13) 0.0733(17) 0.0468(13) 0.0144(12) -0.0114(10) -0.0223(12) C48 0.0527(13) 0.0468(13) 0.0393(11) 0.0046(9) -0.0119(9) -0.0163(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C1 1.9709(18) . ? Fe1 C6 1.9888(18) . ? Fe1 C2 2.0086(19) . ? Fe1 C7 2.0235(19) . ? Fe1 C5 2.0248(19) . ? Fe1 C10 2.029(2) . ? Fe1 C8 2.067(2) . ? Fe1 C3 2.074(2) . ? Fe1 C9 2.074(2) . ? Fe1 C4 2.0864(19) . ? Fe2 C25 1.9792(18) . ? Fe2 C30 1.9796(18) . ? Fe2 C31 2.0128(19) . ? Fe2 C29 2.018(2) . ? Fe2 C26 2.018(2) . ? Fe2 C34 2.028(2) . ? Fe2 C32 2.062(2) . ? Fe2 C28 2.072(2) . ? Fe2 C27 2.074(2) . ? Fe2 C33 2.074(2) . ? C1 C2 1.429(3) . ? C1 C5 1.439(3) . ? C1 C11 1.531(2) . ? C2 C3 1.431(3) . ? C2 H2 1.0000 . ? C3 C4 1.414(3) . ? C3 H3 1.0000 . ? C4 C5 1.420(3) . ? C4 H4 1.0000 . ? C5 H5 1.0000 . ? C6 C7 1.434(3) . ? C6 C10 1.441(3) . ? C6 C12 1.534(3) . ? C7 C8 1.423(3) . ? C7 H7 1.0000 . ? C8 C9 1.414(3) . ? C8 H8 1.0000 . ? C9 C10 1.426(3) . ? C9 H9 1.0000 . ? C10 H10 1.0000 . ? C11 C13 1.541(3) . ? C11 C12 1.591(2) . ? C11 H11 1.0000 . ? C12 C19 1.552(3) . ? C12 H12 1.0000 . ? C13 C18 1.533(2) . ? C13 C14 1.538(3) . ? C13 H13 1.0000 . ? C14 C15 1.525(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.515(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.522(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.526(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C24 1.526(3) . ? C19 C20 1.538(2) . ? C19 H19 1.0000 . ? C20 C21 1.533(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.518(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.521(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.531(3) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C29 1.429(3) . ? C25 C26 1.435(3) . ? C25 C35 1.543(2) . ? C26 C27 1.434(3) . ? C26 H26 1.0000 . ? C27 C28 1.410(3) . ? C27 H27 1.0000 . ? C28 C29 1.429(3) . ? C28 H28 1.0000 . ? C29 H29 1.0000 . ? C30 C31 1.434(3) . ? C30 C34 1.435(3) . ? C30 C36 1.536(3) . ? C31 C32 1.432(3) . ? C31 H31 1.0000 . ? C32 C33 1.419(3) . ? C32 H32 1.0000 . ? C33 C34 1.426(3) . ? C33 H33 1.0000 . ? C34 H34 1.0000 . ? C35 C37 1.543(3) . ? C35 C36 1.586(3) . ? C35 H35 1.0000 . ? C36 C43 1.550(2) . ? C36 H36 1.0000 . ? C37 C38 1.530(3) . ? C37 C42 1.537(2) . ? C37 H37 1.0000 . ? C38 C39 1.531(3) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.519(3) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.516(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.532(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.530(2) . ? C43 C48 1.533(3) . ? C43 H43 1.0000 . ? C44 C45 1.530(3) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.518(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.516(3) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.534(3) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C6 86.28(7) . . ? C1 Fe1 C2 42.07(8) . . ? C6 Fe1 C2 102.48(8) . . ? C1 Fe1 C7 111.45(8) . . ? C6 Fe1 C7 41.86(8) . . ? C2 Fe1 C7 98.85(8) . . ? C1 Fe1 C5 42.20(8) . . ? C6 Fe1 C5 113.14(8) . . ? C2 Fe1 C5 69.15(8) . . ? C7 Fe1 C5 151.13(8) . . ? C1 Fe1 C10 103.96(8) . . ? C6 Fe1 C10 42.01(8) . . ? C2 Fe1 C10 138.73(8) . . ? C7 Fe1 C10 68.99(9) . . ? C5 Fe1 C10 102.11(9) . . ? C1 Fe1 C8 152.09(8) . . ? C6 Fe1 C8 69.93(8) . . ? C2 Fe1 C8 127.89(9) . . ? C7 Fe1 C8 40.70(7) . . ? C5 Fe1 C8 162.53(9) . . ? C10 Fe1 C8 68.10(9) . . ? C1 Fe1 C3 70.23(8) . . ? C6 Fe1 C3 142.51(8) . . ? C2 Fe1 C3 41.00(7) . . ? C7 Fe1 C3 120.61(9) . . ? C5 Fe1 C3 67.92(9) . . ? C10 Fe1 C3 169.86(8) . . ? C8 Fe1 C3 120.96(9) . . ? C1 Fe1 C9 143.91(9) . . ? C6 Fe1 C9 70.09(8) . . ? C2 Fe1 C9 166.85(8) . . ? C7 Fe1 C9 68.28(8) . . ? C5 Fe1 C9 123.46(9) . . ? C10 Fe1 C9 40.66(9) . . ? C8 Fe1 C9 39.94(9) . . ? C3 Fe1 C9 143.09(9) . . ? C1 Fe1 C4 70.09(8) . . ? C6 Fe1 C4 153.32(8) . . ? C2 Fe1 C4 68.32(8) . . ? C7 Fe1 C4 159.79(9) . . ? C5 Fe1 C4 40.39(8) . . ? C10 Fe1 C4 130.99(9) . . ? C8 Fe1 C4 135.94(8) . . ? C3 Fe1 C4 39.72(8) . . ? C9 Fe1 C4 123.14(8) . . ? C25 Fe2 C30 86.78(8) . . ? C25 Fe2 C31 102.66(8) . . ? C30 Fe2 C31 42.09(8) . . ? C25 Fe2 C29 41.89(8) . . ? C30 Fe2 C29 103.72(8) . . ? C31 Fe2 C29 138.47(8) . . ? C25 Fe2 C26 42.05(8) . . ? C30 Fe2 C26 112.38(8) . . ? C31 Fe2 C26 99.32(8) . . ? C29 Fe2 C26 69.14(9) . . ? C25 Fe2 C34 113.19(8) . . ? C30 Fe2 C34 41.94(8) . . ? C31 Fe2 C34 69.30(9) . . ? C29 Fe2 C34 101.56(9) . . ? C26 Fe2 C34 151.64(8) . . ? C25 Fe2 C32 142.73(8) . . ? C30 Fe2 C32 70.27(8) . . ? C31 Fe2 C32 41.12(8) . . ? C29 Fe2 C32 169.71(9) . . ? C26 Fe2 C32 120.62(9) . . ? C34 Fe2 C32 68.31(9) . . ? C25 Fe2 C28 70.21(8) . . ? C30 Fe2 C28 143.69(9) . . ? C31 Fe2 C28 167.54(9) . . ? C29 Fe2 C28 40.89(8) . . ? C26 Fe2 C28 68.45(9) . . ? C34 Fe2 C28 122.63(10) . . ? C32 Fe2 C28 142.85(9) . . ? C25 Fe2 C27 70.20(8) . . ? C30 Fe2 C27 153.29(8) . . ? C31 Fe2 C27 128.78(9) . . ? C29 Fe2 C27 68.18(9) . . ? C26 Fe2 C27 41.01(8) . . ? C34 Fe2 C27 161.43(9) . . ? C32 Fe2 C27 120.95(9) . . ? C28 Fe2 C27 39.76(9) . . ? C25 Fe2 C33 153.70(8) . . ? C30 Fe2 C33 70.16(8) . . ? C31 Fe2 C33 68.76(9) . . ? C29 Fe2 C33 130.51(9) . . ? C26 Fe2 C33 159.98(9) . . ? C34 Fe2 C33 40.67(8) . . ? C32 Fe2 C33 40.11(9) . . ? C28 Fe2 C33 122.14(9) . . ? C27 Fe2 C33 135.03(8) . . ? C2 C1 C5 105.90(16) . . ? C2 C1 C11 129.67(16) . . ? C5 C1 C11 122.96(17) . . ? C2 C1 Fe1 70.38(10) . . ? C5 C1 Fe1 70.90(11) . . ? C11 C1 Fe1 112.81(12) . . ? C1 C2 C3 109.02(17) . . ? C1 C2 Fe1 67.56(10) . . ? C3 C2 Fe1 71.97(11) . . ? C1 C2 H2 125.5 . . ? C3 C2 H2 125.5 . . ? Fe1 C2 H2 125.5 . . ? C4 C3 C2 107.92(18) . . ? C4 C3 Fe1 70.60(12) . . ? C2 C3 Fe1 67.04(11) . . ? C4 C3 H3 126.0 . . ? C2 C3 H3 126.0 . . ? Fe1 C3 H3 126.0 . . ? C3 C4 C5 107.84(18) . . ? C3 C4 Fe1 69.68(11) . . ? C5 C4 Fe1 67.47(10) . . ? C3 C4 H4 126.0 . . ? C5 C4 H4 126.0 . . ? Fe1 C4 H4 126.0 . . ? C4 C5 C1 109.27(18) . . ? C4 C5 Fe1 72.14(11) . . ? C1 C5 Fe1 66.90(10) . . ? C4 C5 H5 125.3 . . ? C1 C5 H5 125.3 . . ? Fe1 C5 H5 125.3 . . ? C7 C6 C10 105.97(17) . . ? C7 C6 C12 129.40(17) . . ? C10 C6 C12 123.66(17) . . ? C7 C6 Fe1 70.36(10) . . ? C10 C6 Fe1 70.50(11) . . ? C12 C6 Fe1 115.17(12) . . ? C8 C7 C6 108.98(18) . . ? C8 C7 Fe1 71.31(11) . . ? C6 C7 Fe1 67.78(10) . . ? C8 C7 H7 125.5 . . ? C6 C7 H7 125.5 . . ? Fe1 C7 H7 125.5 . . ? C9 C8 C7 108.31(19) . . ? C9 C8 Fe1 70.30(12) . . ? C7 C8 Fe1 68.00(11) . . ? C9 C8 H8 125.8 . . ? C7 C8 H8 125.8 . . ? Fe1 C8 H8 125.8 . . ? C8 C9 C10 107.69(18) . . ? C8 C9 Fe1 69.77(12) . . ? C10 C9 Fe1 67.97(11) . . ? C8 C9 H9 126.1 . . ? C10 C9 H9 126.1 . . ? Fe1 C9 H9 126.1 . . ? C9 C10 C6 108.99(19) . . ? C9 C10 Fe1 71.36(12) . . ? C6 C10 Fe1 67.49(11) . . ? C9 C10 H10 125.5 . . ? C6 C10 H10 125.5 . . ? Fe1 C10 H10 125.5 . . ? C1 C11 C13 114.94(14) . . ? C1 C11 C12 111.45(14) . . ? C13 C11 C12 117.07(14) . . ? C1 C11 H11 103.8 . . ? C13 C11 H11 103.8 . . ? C12 C11 H11 103.8 . . ? C6 C12 C19 115.47(15) . . ? C6 C12 C11 108.02(13) . . ? C19 C12 C11 117.75(15) . . ? C6 C12 H12 104.7 . . ? C19 C12 H12 104.7 . . ? C11 C12 H12 104.7 . . ? C18 C13 C14 109.10(15) . . ? C18 C13 C11 110.96(14) . . ? C14 C13 C11 111.56(15) . . ? C18 C13 H13 108.4 . . ? C14 C13 H13 108.4 . . ? C11 C13 H13 108.4 . . ? C15 C14 C13 112.51(17) . . ? C15 C14 H14A 109.1 . . ? C13 C14 H14A 109.1 . . ? C15 C14 H14B 109.1 . . ? C13 C14 H14B 109.1 . . ? H14A C14 H14B 107.8 . . ? C16 C15 C14 111.53(18) . . ? C16 C15 H15A 109.3 . . ? C14 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? C14 C15 H15B 109.3 . . ? H15A C15 H15B 108.0 . . ? C15 C16 C17 110.81(17) . . ? C15 C16 H16A 109.5 . . ? C17 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C17 C16 H16B 109.5 . . ? H16A C16 H16B 108.1 . . ? C16 C17 C18 111.42(18) . . ? C16 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? C16 C17 H17B 109.3 . . ? C18 C17 H17B 109.3 . . ? H17A C17 H17B 108.0 . . ? C17 C18 C13 111.88(15) . . ? C17 C18 H18A 109.2 . . ? C13 C18 H18A 109.2 . . ? C17 C18 H18B 109.2 . . ? C13 C18 H18B 109.2 . . ? H18A C18 H18B 107.9 . . ? C24 C19 C20 108.88(15) . . ? C24 C19 C12 119.45(14) . . ? C20 C19 C12 110.89(15) . . ? C24 C19 H19 105.5 . . ? C20 C19 H19 105.5 . . ? C12 C19 H19 105.5 . . ? C21 C20 C19 111.01(17) . . ? C21 C20 H20A 109.4 . . ? C19 C20 H20A 109.4 . . ? C21 C20 H20B 109.4 . . ? C19 C20 H20B 109.4 . . ? H20A C20 H20B 108.0 . . ? C22 C21 C20 111.49(17) . . ? C22 C21 H21A 109.3 . . ? C20 C21 H21A 109.3 . . ? C22 C21 H21B 109.3 . . ? C20 C21 H21B 109.3 . . ? H21A C21 H21B 108.0 . . ? C21 C22 C23 112.28(18) . . ? C21 C22 H22A 109.1 . . ? C23 C22 H22A 109.1 . . ? C21 C22 H22B 109.1 . . ? C23 C22 H22B 109.1 . . ? H22A C22 H22B 107.9 . . ? C22 C23 C24 111.84(18) . . ? C22 C23 H23A 109.2 . . ? C24 C23 H23A 109.2 . . ? C22 C23 H23B 109.2 . . ? C24 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? C19 C24 C23 110.26(16) . . ? C19 C24 H24A 109.6 . . ? C23 C24 H24A 109.6 . . ? C19 C24 H24B 109.6 . . ? C23 C24 H24B 109.6 . . ? H24A C24 H24B 108.1 . . ? C29 C25 C26 106.18(17) . . ? C29 C25 C35 123.21(17) . . ? C26 C25 C35 129.49(17) . . ? C29 C25 Fe2 70.50(11) . . ? C26 C25 Fe2 70.44(10) . . ? C35 C25 Fe2 114.55(12) . . ? C27 C26 C25 108.72(19) . . ? C27 C26 Fe2 71.58(12) . . ? C25 C26 Fe2 67.51(11) . . ? C27 C26 H26 125.6 . . ? C25 C26 H26 125.6 . . ? Fe2 C26 H26 125.6 . . ? C28 C27 C26 108.01(19) . . ? C28 C27 Fe2 70.03(12) . . ? C26 C27 Fe2 67.42(11) . . ? C28 C27 H27 126.0 . . ? C26 C27 H27 126.0 . . ? Fe2 C27 H27 126.0 . . ? C27 C28 C29 107.81(18) . . ? C27 C28 Fe2 70.21(11) . . ? C29 C28 Fe2 67.54(11) . . ? C27 C28 H28 126.1 . . ? C29 C28 H28 126.1 . . ? Fe2 C28 H28 126.1 . . ? C25 C29 C28 109.24(19) . . ? C25 C29 Fe2 67.60(10) . . ? C28 C29 Fe2 71.58(12) . . ? C25 C29 H29 125.4 . . ? C28 C29 H29 125.4 . . ? Fe2 C29 H29 125.4 . . ? C31 C30 C34 106.42(17) . . ? C31 C30 C36 129.46(17) . . ? C34 C30 C36 122.37(18) . . ? C31 C30 Fe2 70.19(10) . . ? C34 C30 Fe2 70.84(11) . . ? C36 C30 Fe2 112.19(11) . . ? C32 C31 C30 108.58(18) . . ? C32 C31 Fe2 71.30(11) . . ? C30 C31 Fe2 67.72(10) . . ? C32 C31 H31 125.7 . . ? C30 C31 H31 125.7 . . ? Fe2 C31 H31 125.7 . . ? C33 C32 C31 108.14(19) . . ? C33 C32 Fe2 70.39(12) . . ? C31 C32 Fe2 67.58(10) . . ? C33 C32 H32 125.9 . . ? C31 C32 H32 125.9 . . ? Fe2 C32 H32 125.9 . . ? C32 C33 C34 107.68(19) . . ? C32 C33 Fe2 69.49(12) . . ? C34 C33 Fe2 67.93(11) . . ? C32 C33 H33 126.1 . . ? C34 C33 H33 126.1 . . ? Fe2 C33 H33 126.1 . . ? C33 C34 C30 109.12(19) . . ? C33 C34 Fe2 71.41(12) . . ? C30 C34 Fe2 67.22(11) . . ? C33 C34 H34 125.4 . . ? C30 C34 H34 125.4 . . ? Fe2 C34 H34 125.4 . . ? C37 C35 C25 115.98(15) . . ? C37 C35 C36 117.86(15) . . ? C25 C35 C36 108.39(15) . . ? C37 C35 H35 104.3 . . ? C25 C35 H35 104.3 . . ? C36 C35 H35 104.3 . . ? C30 C36 C43 115.15(14) . . ? C30 C36 C35 111.20(14) . . ? C43 C36 C35 116.45(16) . . ? C30 C36 H36 104.1 . . ? C43 C36 H36 104.1 . . ? C35 C36 H36 104.1 . . ? C38 C37 C42 108.57(16) . . ? C38 C37 C35 119.76(15) . . ? C42 C37 C35 111.24(15) . . ? C38 C37 H37 105.4 . . ? C42 C37 H37 105.4 . . ? C35 C37 H37 105.4 . . ? C37 C38 C39 110.26(16) . . ? C37 C38 H38A 109.6 . . ? C39 C38 H38A 109.6 . . ? C37 C38 H38B 109.6 . . ? C39 C38 H38B 109.6 . . ? H38A C38 H38B 108.1 . . ? C40 C39 C38 111.54(16) . . ? C40 C39 H39A 109.3 . . ? C38 C39 H39A 109.3 . . ? C40 C39 H39B 109.3 . . ? C38 C39 H39B 109.3 . . ? H39A C39 H39B 108.0 . . ? C41 C40 C39 111.95(19) . . ? C41 C40 H40A 109.2 . . ? C39 C40 H40A 109.2 . . ? C41 C40 H40B 109.2 . . ? C39 C40 H40B 109.2 . . ? H40A C40 H40B 107.9 . . ? C40 C41 C42 111.71(17) . . ? C40 C41 H41A 109.3 . . ? C42 C41 H41A 109.3 . . ? C40 C41 H41B 109.3 . . ? C42 C41 H41B 109.3 . . ? H41A C41 H41B 107.9 . . ? C41 C42 C37 110.68(16) . . ? C41 C42 H42A 109.5 . . ? C37 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? C37 C42 H42B 109.5 . . ? H42A C42 H42B 108.1 . . ? C44 C43 C48 108.61(16) . . ? C44 C43 C36 111.40(16) . . ? C48 C43 C36 111.79(15) . . ? C44 C43 H43 108.3 . . ? C48 C43 H43 108.3 . . ? C36 C43 H43 108.3 . . ? C43 C44 C45 111.49(17) . . ? C43 C44 H44A 109.3 . . ? C45 C44 H44A 109.3 . . ? C43 C44 H44B 109.3 . . ? C45 C44 H44B 109.3 . . ? H44A C44 H44B 108.0 . . ? C46 C45 C44 111.77(19) . . ? C46 C45 H45A 109.3 . . ? C44 C45 H45A 109.3 . . ? C46 C45 H45B 109.3 . . ? C44 C45 H45B 109.3 . . ? H45A C45 H45B 107.9 . . ? C47 C46 C45 111.06(18) . . ? C47 C46 H46A 109.4 . . ? C45 C46 H46A 109.4 . . ? C47 C46 H46B 109.4 . . ? C45 C46 H46B 109.4 . . ? H46A C46 H46B 108.0 . . ? C46 C47 C48 110.9(2) . . ? C46 C47 H47A 109.5 . . ? C48 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? C48 C47 H47B 109.5 . . ? H47A C47 H47B 108.1 . . ? C43 C48 C47 112.18(18) . . ? C43 C48 H48A 109.2 . . ? C47 C48 H48A 109.2 . . ? C43 C48 H48B 109.2 . . ? C47 C48 H48B 109.2 . . ? H48A C48 H48B 107.9 . . ? 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 C6 Fe1 C1 C2 -113.29(11) . . . . ? C7 Fe1 C1 C2 -79.13(12) . . . . ? C5 Fe1 C1 C2 115.55(15) . . . . ? C10 Fe1 C1 C2 -151.71(11) . . . . ? C8 Fe1 C1 C2 -82.3(2) . . . . ? C3 Fe1 C1 C2 36.98(11) . . . . ? C9 Fe1 C1 C2 -161.32(13) . . . . ? C4 Fe1 C1 C2 79.32(12) . . . . ? C6 Fe1 C1 C5 131.16(12) . . . . ? C2 Fe1 C1 C5 -115.55(15) . . . . ? C7 Fe1 C1 C5 165.32(12) . . . . ? C10 Fe1 C1 C5 92.74(12) . . . . ? C8 Fe1 C1 C5 162.13(18) . . . . ? C3 Fe1 C1 C5 -78.57(12) . . . . ? C9 Fe1 C1 C5 83.13(16) . . . . ? C4 Fe1 C1 C5 -36.23(12) . . . . ? C6 Fe1 C1 C11 12.54(13) . . . . ? C2 Fe1 C1 C11 125.83(18) . . . . ? C7 Fe1 C1 C11 46.70(15) . . . . ? C5 Fe1 C1 C11 -118.62(18) . . . . ? C10 Fe1 C1 C11 -25.88(15) . . . . ? C8 Fe1 C1 C11 43.5(3) . . . . ? C3 Fe1 C1 C11 162.81(15) . . . . ? C9 Fe1 C1 C11 -35.5(2) . . . . ? C4 Fe1 C1 C11 -154.85(16) . . . . ? C5 C1 C2 C3 2.2(2) . . . . ? C11 C1 C2 C3 -164.06(17) . . . . ? Fe1 C1 C2 C3 -60.22(13) . . . . ? C5 C1 C2 Fe1 62.44(12) . . . . ? C11 C1 C2 Fe1 -103.83(18) . . . . ? C6 Fe1 C2 C1 69.85(11) . . . . ? C7 Fe1 C2 C1 112.33(11) . . . . ? C5 Fe1 C2 C1 -40.42(10) . . . . ? C10 Fe1 C2 C1 44.21(16) . . . . ? C8 Fe1 C2 C1 144.00(11) . . . . ? C3 Fe1 C2 C1 -120.35(16) . . . . ? C9 Fe1 C2 C1 124.0(4) . . . . ? C4 Fe1 C2 C1 -83.90(12) . . . . ? C1 Fe1 C2 C3 120.35(16) . . . . ? C6 Fe1 C2 C3 -169.80(12) . . . . ? C7 Fe1 C2 C3 -127.32(12) . . . . ? C5 Fe1 C2 C3 79.92(13) . . . . ? C10 Fe1 C2 C3 164.56(13) . . . . ? C8 Fe1 C2 C3 -95.65(14) . . . . ? C9 Fe1 C2 C3 -115.7(4) . . . . ? C4 Fe1 C2 C3 36.45(12) . . . . ? C1 C2 C3 C4 -1.4(2) . . . . ? Fe1 C2 C3 C4 -58.93(14) . . . . ? C1 C2 C3 Fe1 57.53(12) . . . . ? C1 Fe1 C3 C4 82.32(13) . . . . ? C6 Fe1 C3 C4 136.73(14) . . . . ? C2 Fe1 C3 C4 120.23(17) . . . . ? C7 Fe1 C3 C4 -173.85(11) . . . . ? C5 Fe1 C3 C4 37.05(12) . . . . ? C10 Fe1 C3 C4 25.9(5) . . . . ? C8 Fe1 C3 C4 -126.10(13) . . . . ? C9 Fe1 C3 C4 -79.74(18) . . . . ? C1 Fe1 C3 C2 -37.91(11) . . . . ? C6 Fe1 C3 C2 16.50(19) . . . . ? C7 Fe1 C3 C2 65.92(14) . . . . ? C5 Fe1 C3 C2 -83.18(12) . . . . ? C10 Fe1 C3 C2 -94.3(5) . . . . ? C8 Fe1 C3 C2 113.67(12) . . . . ? C9 Fe1 C3 C2 160.03(14) . . . . ? C4 Fe1 C3 C2 -120.23(17) . . . . ? C2 C3 C4 C5 0.0(2) . . . . ? Fe1 C3 C4 C5 -56.74(13) . . . . ? C2 C3 C4 Fe1 56.73(13) . . . . ? C1 Fe1 C4 C3 -82.70(13) . . . . ? C6 Fe1 C4 C3 -111.7(2) . . . . ? C2 Fe1 C4 C3 -37.59(12) . . . . ? C7 Fe1 C4 C3 15.5(3) . . . . ? C5 Fe1 C4 C3 -120.48(18) . . . . ? C10 Fe1 C4 C3 -174.14(12) . . . . ? C8 Fe1 C4 C3 85.06(17) . . . . ? C9 Fe1 C4 C3 135.11(13) . . . . ? C1 Fe1 C4 C5 37.78(12) . . . . ? C6 Fe1 C4 C5 8.8(2) . . . . ? C2 Fe1 C4 C5 82.90(13) . . . . ? C7 Fe1 C4 C5 136.0(2) . . . . ? C10 Fe1 C4 C5 -53.66(16) . . . . ? C8 Fe1 C4 C5 -154.45(14) . . . . ? C3 Fe1 C4 C5 120.48(18) . . . . ? C9 Fe1 C4 C5 -104.40(14) . . . . ? C3 C4 C5 C1 1.4(2) . . . . ? Fe1 C4 C5 C1 -56.68(13) . . . . ? C3 C4 C5 Fe1 58.10(14) . . . . ? C2 C1 C5 C4 -2.2(2) . . . . ? C11 C1 C5 C4 165.19(16) . . . . ? Fe1 C1 C5 C4 59.85(14) . . . . ? C2 C1 C5 Fe1 -62.08(12) . . . . ? C11 C1 C5 Fe1 105.34(16) . . . . ? C1 Fe1 C5 C4 -120.95(18) . . . . ? C6 Fe1 C5 C4 -175.73(12) . . . . ? C2 Fe1 C5 C4 -80.65(13) . . . . ? C7 Fe1 C5 C4 -150.18(17) . . . . ? C10 Fe1 C5 C4 141.55(13) . . . . ? C8 Fe1 C5 C4 87.6(3) . . . . ? C3 Fe1 C5 C4 -36.46(12) . . . . ? C9 Fe1 C5 C4 103.56(14) . . . . ? C6 Fe1 C5 C1 -54.79(13) . . . . ? C2 Fe1 C5 C1 40.30(11) . . . . ? C7 Fe1 C5 C1 -29.2(2) . . . . ? C10 Fe1 C5 C1 -97.50(12) . . . . ? C8 Fe1 C5 C1 -151.4(3) . . . . ? C3 Fe1 C5 C1 84.49(12) . . . . ? C9 Fe1 C5 C1 -135.49(12) . . . . ? C4 Fe1 C5 C1 120.95(18) . . . . ? C1 Fe1 C6 C7 128.45(12) . . . . ? C2 Fe1 C6 C7 89.38(12) . . . . ? C5 Fe1 C6 C7 161.82(11) . . . . ? C10 Fe1 C6 C7 -115.86(16) . . . . ? C8 Fe1 C6 C7 -36.69(12) . . . . ? C3 Fe1 C6 C7 78.38(16) . . . . ? C9 Fe1 C6 C7 -79.31(13) . . . . ? C4 Fe1 C6 C7 155.65(17) . . . . ? C1 Fe1 C6 C10 -115.68(13) . . . . ? C2 Fe1 C6 C10 -154.76(12) . . . . ? C7 Fe1 C6 C10 115.86(16) . . . . ? C5 Fe1 C6 C10 -82.32(13) . . . . ? C8 Fe1 C6 C10 79.17(13) . . . . ? C3 Fe1 C6 C10 -165.76(13) . . . . ? C9 Fe1 C6 C10 36.55(12) . . . . ? C4 Fe1 C6 C10 -88.5(2) . . . . ? C1 Fe1 C6 C12 3.22(14) . . . . ? C2 Fe1 C6 C12 -35.86(15) . . . . ? C7 Fe1 C6 C12 -125.24(19) . . . . ? C5 Fe1 C6 C12 36.58(16) . . . . ? C10 Fe1 C6 C12 118.90(19) . . . . ? C8 Fe1 C6 C12 -161.93(16) . . . . ? C3 Fe1 C6 C12 -46.9(2) . . . . ? C9 Fe1 C6 C12 155.45(16) . . . . ? C4 Fe1 C6 C12 30.4(3) . . . . ? C10 C6 C7 C8 -2.4(2) . . . . ? C12 C6 C7 C8 166.50(17) . . . . ? Fe1 C6 C7 C8 59.56(13) . . . . ? C10 C6 C7 Fe1 -61.91(12) . . . . ? C12 C6 C7 Fe1 106.94(18) . . . . ? C1 Fe1 C7 C8 -177.71(13) . . . . ? C6 Fe1 C7 C8 -120.60(18) . . . . ? C2 Fe1 C7 C8 140.54(14) . . . . ? C5 Fe1 C7 C8 -157.07(17) . . . . ? C10 Fe1 C7 C8 -80.43(14) . . . . ? C3 Fe1 C7 C8 103.23(14) . . . . ? C9 Fe1 C7 C8 -36.62(14) . . . . ? C4 Fe1 C7 C8 91.8(3) . . . . ? C1 Fe1 C7 C6 -57.10(13) . . . . ? C2 Fe1 C7 C6 -98.85(12) . . . . ? C5 Fe1 C7 C6 -36.5(2) . . . . ? C10 Fe1 C7 C6 40.17(11) . . . . ? C8 Fe1 C7 C6 120.60(18) . . . . ? C3 Fe1 C7 C6 -136.16(11) . . . . ? C9 Fe1 C7 C6 83.98(13) . . . . ? C4 Fe1 C7 C6 -147.6(2) . . . . ? C6 C7 C8 C9 1.5(2) . . . . ? Fe1 C7 C8 C9 58.88(14) . . . . ? C6 C7 C8 Fe1 -57.41(13) . . . . ? C1 Fe1 C8 C9 -115.75(19) . . . . ? C6 Fe1 C8 C9 -82.62(13) . . . . ? C2 Fe1 C8 C9 -173.03(11) . . . . ? C7 Fe1 C8 C9 -120.31(19) . . . . ? C5 Fe1 C8 C9 20.9(3) . . . . ? C10 Fe1 C8 C9 -37.51(12) . . . . ? C3 Fe1 C8 C9 137.39(13) . . . . ? C4 Fe1 C8 C9 89.45(17) . . . . ? C1 Fe1 C8 C7 4.6(3) . . . . ? C6 Fe1 C8 C7 37.70(12) . . . . ? C2 Fe1 C8 C7 -52.72(16) . . . . ? C5 Fe1 C8 C7 141.2(3) . . . . ? C10 Fe1 C8 C7 82.81(14) . . . . ? C3 Fe1 C8 C7 -102.30(14) . . . . ? C9 Fe1 C8 C7 120.31(19) . . . . ? C4 Fe1 C8 C7 -150.24(14) . . . . ? C7 C8 C9 C10 0.0(2) . . . . ? Fe1 C8 C9 C10 57.51(13) . . . . ? C7 C8 C9 Fe1 -57.47(14) . . . . ? C1 Fe1 C9 C8 134.30(14) . . . . ? C6 Fe1 C9 C8 82.19(13) . . . . ? C2 Fe1 C9 C8 24.9(4) . . . . ? C7 Fe1 C9 C8 37.30(12) . . . . ? C5 Fe1 C9 C8 -172.63(11) . . . . ? C10 Fe1 C9 C8 119.90(17) . . . . ? C3 Fe1 C9 C8 -75.18(18) . . . . ? C4 Fe1 C9 C8 -123.85(13) . . . . ? C1 Fe1 C9 C10 14.40(19) . . . . ? C6 Fe1 C9 C10 -37.71(12) . . . . ? C2 Fe1 C9 C10 -95.0(4) . . . . ? C7 Fe1 C9 C10 -82.61(13) . . . . ? C5 Fe1 C9 C10 67.46(14) . . . . ? C8 Fe1 C9 C10 -119.90(17) . . . . ? C3 Fe1 C9 C10 164.92(14) . . . . ? C4 Fe1 C9 C10 116.25(13) . . . . ? C8 C9 C10 C6 -1.5(2) . . . . ? Fe1 C9 C10 C6 57.09(12) . . . . ? C8 C9 C10 Fe1 -58.62(14) . . . . ? C7 C6 C10 C9 2.4(2) . . . . ? C12 C6 C10 C9 -167.28(16) . . . . ? Fe1 C6 C10 C9 -59.44(13) . . . . ? C7 C6 C10 Fe1 61.83(12) . . . . ? C12 C6 C10 Fe1 -107.83(16) . . . . ? C1 Fe1 C10 C9 -171.32(12) . . . . ? C6 Fe1 C10 C9 120.76(17) . . . . ? C2 Fe1 C10 C9 159.90(13) . . . . ? C7 Fe1 C10 C9 80.73(13) . . . . ? C5 Fe1 C10 C9 -127.99(12) . . . . ? C8 Fe1 C10 C9 36.86(12) . . . . ? C3 Fe1 C10 C9 -117.5(4) . . . . ? C4 Fe1 C10 C9 -95.73(15) . . . . ? C1 Fe1 C10 C6 67.92(12) . . . . ? C2 Fe1 C10 C6 39.14(17) . . . . ? C7 Fe1 C10 C6 -40.04(11) . . . . ? C5 Fe1 C10 C6 111.25(12) . . . . ? C8 Fe1 C10 C6 -83.91(12) . . . . ? C3 Fe1 C10 C6 121.8(4) . . . . ? C9 Fe1 C10 C6 -120.76(17) . . . . ? C4 Fe1 C10 C6 143.51(12) . . . . ? C2 C1 C11 C13 -78.5(2) . . . . ? C5 C1 C11 C13 117.30(19) . . . . ? Fe1 C1 C11 C13 -161.34(12) . . . . ? C2 C1 C11 C12 57.7(2) . . . . ? C5 C1 C11 C12 -106.48(19) . . . . ? Fe1 C1 C11 C12 -25.12(19) . . . . ? C7 C6 C12 C19 32.5(3) . . . . ? C10 C6 C12 C19 -160.36(16) . . . . ? Fe1 C6 C12 C19 117.12(14) . . . . ? C7 C6 C12 C11 -101.7(2) . . . . ? C10 C6 C12 C11 65.4(2) . . . . ? Fe1 C6 C12 C11 -17.09(19) . . . . ? C1 C11 C12 C6 26.4(2) . . . . ? C13 C11 C12 C6 161.65(15) . . . . ? C1 C11 C12 C19 -106.56(18) . . . . ? C13 C11 C12 C19 28.6(2) . . . . ? C1 C11 C13 C18 -36.1(2) . . . . ? C12 C11 C13 C18 -169.82(15) . . . . ? C1 C11 C13 C14 -158.01(15) . . . . ? C12 C11 C13 C14 68.3(2) . . . . ? C18 C13 C14 C15 54.7(2) . . . . ? C11 C13 C14 C15 177.66(16) . . . . ? C13 C14 C15 C16 -55.5(2) . . . . ? C14 C15 C16 C17 54.9(3) . . . . ? C15 C16 C17 C18 -55.7(2) . . . . ? C16 C17 C18 C13 56.8(2) . . . . ? C14 C13 C18 C17 -55.2(2) . . . . ? C11 C13 C18 C17 -178.53(16) . . . . ? C6 C12 C19 C24 -69.7(2) . . . . ? C11 C12 C19 C24 60.0(2) . . . . ? C6 C12 C19 C20 58.2(2) . . . . ? C11 C12 C19 C20 -172.20(15) . . . . ? C24 C19 C20 C21 -59.3(2) . . . . ? C12 C19 C20 C21 167.37(16) . . . . ? C19 C20 C21 C22 55.5(2) . . . . ? C20 C21 C22 C23 -51.9(3) . . . . ? C21 C22 C23 C24 52.8(3) . . . . ? C20 C19 C24 C23 59.6(2) . . . . ? C12 C19 C24 C23 -171.67(16) . . . . ? C22 C23 C24 C19 -56.9(2) . . . . ? C30 Fe2 C25 C29 114.74(13) . . . . ? C31 Fe2 C25 C29 153.99(12) . . . . ? C26 Fe2 C25 C29 -116.08(15) . . . . ? C34 Fe2 C25 C29 81.32(13) . . . . ? C32 Fe2 C25 C29 165.52(14) . . . . ? C28 Fe2 C25 C29 -36.67(12) . . . . ? C27 Fe2 C25 C29 -79.04(13) . . . . ? C33 Fe2 C25 C29 86.6(2) . . . . ? C30 Fe2 C25 C26 -129.19(12) . . . . ? C31 Fe2 C25 C26 -89.94(12) . . . . ? C29 Fe2 C25 C26 116.08(15) . . . . ? C34 Fe2 C25 C26 -162.61(11) . . . . ? C32 Fe2 C25 C26 -78.40(16) . . . . ? C28 Fe2 C25 C26 79.41(12) . . . . ? C27 Fe2 C25 C26 37.04(11) . . . . ? C33 Fe2 C25 C26 -157.37(18) . . . . ? C30 Fe2 C25 C35 -3.75(14) . . . . ? C31 Fe2 C25 C35 35.49(15) . . . . ? C29 Fe2 C25 C35 -118.49(19) . . . . ? C26 Fe2 C25 C35 125.43(18) . . . . ? C34 Fe2 C25 C35 -37.18(16) . . . . ? C32 Fe2 C25 C35 47.0(2) . . . . ? C28 Fe2 C25 C35 -155.16(17) . . . . ? C27 Fe2 C25 C35 162.47(16) . . . . ? C33 Fe2 C25 C35 -31.9(3) . . . . ? C29 C25 C26 C27 1.9(2) . . . . ? C35 C25 C26 C27 -166.08(18) . . . . ? Fe2 C25 C26 C27 -59.90(13) . . . . ? C29 C25 C26 Fe2 61.84(12) . . . . ? C35 C25 C26 Fe2 -106.18(18) . . . . ? C25 Fe2 C26 C27 120.27(17) . . . . ? C30 Fe2 C26 C27 177.09(12) . . . . ? C31 Fe2 C26 C27 -141.13(13) . . . . ? C29 Fe2 C26 C27 80.34(13) . . . . ? C34 Fe2 C26 C27 155.60(17) . . . . ? C32 Fe2 C26 C27 -103.31(14) . . . . ? C28 Fe2 C26 C27 36.34(13) . . . . ? C33 Fe2 C26 C27 -89.6(3) . . . . ? C30 Fe2 C26 C25 56.82(12) . . . . ? C31 Fe2 C26 C25 98.60(11) . . . . ? C29 Fe2 C26 C25 -39.93(11) . . . . ? C34 Fe2 C26 C25 35.3(2) . . . . ? C32 Fe2 C26 C25 136.42(11) . . . . ? C28 Fe2 C26 C25 -83.93(12) . . . . ? C27 Fe2 C26 C25 -120.27(17) . . . . ? C33 Fe2 C26 C25 150.1(2) . . . . ? C25 C26 C27 C28 -1.0(2) . . . . ? Fe2 C26 C27 C28 -58.39(14) . . . . ? C25 C26 C27 Fe2 57.41(12) . . . . ? C25 Fe2 C27 C28 82.54(13) . . . . ? C30 Fe2 C27 C28 114.5(2) . . . . ? C31 Fe2 C27 C28 173.08(12) . . . . ? C29 Fe2 C27 C28 37.62(13) . . . . ? C26 Fe2 C27 C28 120.49(18) . . . . ? C34 Fe2 C27 C28 -21.5(3) . . . . ? C32 Fe2 C27 C28 -137.08(13) . . . . ? C33 Fe2 C27 C28 -88.49(17) . . . . ? C25 Fe2 C27 C26 -37.94(12) . . . . ? C30 Fe2 C27 C26 -6.0(3) . . . . ? C31 Fe2 C27 C26 52.60(16) . . . . ? C29 Fe2 C27 C26 -82.87(13) . . . . ? C34 Fe2 C27 C26 -142.0(2) . . . . ? C32 Fe2 C27 C26 102.43(14) . . . . ? C28 Fe2 C27 C26 -120.49(18) . . . . ? C33 Fe2 C27 C26 151.03(14) . . . . ? C26 C27 C28 C29 -0.4(2) . . . . ? Fe2 C27 C28 C29 -57.17(13) . . . . ? C26 C27 C28 Fe2 56.79(13) . . . . ? C25 Fe2 C28 C27 -82.50(13) . . . . ? C30 Fe2 C28 C27 -136.30(15) . . . . ? C31 Fe2 C28 C27 -25.8(4) . . . . ? C29 Fe2 C28 C27 -120.03(18) . . . . ? C26 Fe2 C28 C27 -37.44(12) . . . . ? C34 Fe2 C28 C27 172.04(12) . . . . ? C32 Fe2 C28 C27 75.24(19) . . . . ? C33 Fe2 C28 C27 123.45(13) . . . . ? C25 Fe2 C28 C29 37.53(12) . . . . ? C30 Fe2 C28 C29 -16.3(2) . . . . ? C31 Fe2 C28 C29 94.3(4) . . . . ? C26 Fe2 C28 C29 82.60(13) . . . . ? C34 Fe2 C28 C29 -67.93(15) . . . . ? C32 Fe2 C28 C29 -164.72(15) . . . . ? C27 Fe2 C28 C29 120.03(18) . . . . ? C33 Fe2 C28 C29 -116.51(14) . . . . ? C26 C25 C29 C28 -2.2(2) . . . . ? C35 C25 C29 C28 166.78(16) . . . . ? Fe2 C25 C29 C28 59.61(14) . . . . ? C26 C25 C29 Fe2 -61.79(12) . . . . ? C35 C25 C29 Fe2 107.16(16) . . . . ? C27 C28 C29 C25 1.6(2) . . . . ? Fe2 C28 C29 C25 -57.21(13) . . . . ? C27 C28 C29 Fe2 58.83(14) . . . . ? C30 Fe2 C29 C25 -68.97(13) . . . . ? C31 Fe2 C29 C25 -40.20(18) . . . . ? C26 Fe2 C29 C25 40.08(11) . . . . ? C34 Fe2 C29 C25 -111.95(12) . . . . ? C32 Fe2 C29 C25 -122.1(4) . . . . ? C28 Fe2 C29 C25 120.86(18) . . . . ? C27 Fe2 C29 C25 84.25(13) . . . . ? C33 Fe2 C29 C25 -144.44(12) . . . . ? C25 Fe2 C29 C28 -120.86(18) . . . . ? C30 Fe2 C29 C28 170.17(13) . . . . ? C31 Fe2 C29 C28 -161.05(14) . . . . ? C26 Fe2 C29 C28 -80.78(14) . . . . ? C34 Fe2 C29 C28 127.19(13) . . . . ? C32 Fe2 C29 C28 117.1(4) . . . . ? C27 Fe2 C29 C28 -36.61(13) . . . . ? C33 Fe2 C29 C28 94.71(15) . . . . ? C25 Fe2 C30 C31 112.94(12) . . . . ? C29 Fe2 C30 C31 151.57(12) . . . . ? C26 Fe2 C30 C31 78.78(13) . . . . ? C34 Fe2 C30 C31 -116.31(16) . . . . ? C32 Fe2 C30 C31 -37.16(12) . . . . ? C28 Fe2 C30 C31 162.45(14) . . . . ? C27 Fe2 C30 C31 83.0(2) . . . . ? C33 Fe2 C30 C31 -79.91(13) . . . . ? C25 Fe2 C30 C34 -130.75(13) . . . . ? C31 Fe2 C30 C34 116.31(16) . . . . ? C29 Fe2 C30 C34 -92.12(13) . . . . ? C26 Fe2 C30 C34 -164.91(12) . . . . ? C32 Fe2 C30 C34 79.15(13) . . . . ? C28 Fe2 C30 C34 -81.24(17) . . . . ? C27 Fe2 C30 C34 -160.65(18) . . . . ? C33 Fe2 C30 C34 36.40(12) . . . . ? C25 Fe2 C30 C36 -12.69(14) . . . . ? C31 Fe2 C30 C36 -125.63(19) . . . . ? C29 Fe2 C30 C36 25.93(15) . . . . ? C26 Fe2 C30 C36 -46.85(16) . . . . ? C34 Fe2 C30 C36 118.06(19) . . . . ? C32 Fe2 C30 C36 -162.80(16) . . . . ? C28 Fe2 C30 C36 36.8(2) . . . . ? C27 Fe2 C30 C36 -42.6(3) . . . . ? C33 Fe2 C30 C36 154.45(16) . . . . ? C34 C30 C31 C32 -2.20(19) . . . . ? C36 C30 C31 C32 162.68(17) . . . . ? Fe2 C30 C31 C32 59.77(13) . . . . ? C34 C30 C31 Fe2 -61.97(12) . . . . ? C36 C30 C31 Fe2 102.91(18) . . . . ? C25 Fe2 C31 C32 169.39(13) . . . . ? C30 Fe2 C31 C32 -120.16(17) . . . . ? C29 Fe2 C31 C32 -164.40(14) . . . . ? C26 Fe2 C31 C32 126.64(13) . . . . ? C34 Fe2 C31 C32 -80.33(14) . . . . ? C28 Fe2 C31 C32 115.7(4) . . . . ? C27 Fe2 C31 C32 94.76(15) . . . . ? C33 Fe2 C31 C32 -36.64(13) . . . . ? C25 Fe2 C31 C30 -70.45(12) . . . . ? C29 Fe2 C31 C30 -44.24(17) . . . . ? C26 Fe2 C31 C30 -113.20(12) . . . . ? C34 Fe2 C31 C30 39.82(11) . . . . ? C32 Fe2 C31 C30 120.16(17) . . . . ? C28 Fe2 C31 C30 -124.2(4) . . . . ? C27 Fe2 C31 C30 -145.09(12) . . . . ? C33 Fe2 C31 C30 83.51(12) . . . . ? C30 C31 C32 C33 1.3(2) . . . . ? Fe2 C31 C32 C33 58.86(14) . . . . ? C30 C31 C32 Fe2 -57.57(12) . . . . ? C25 Fe2 C32 C33 -137.56(14) . . . . ? C30 Fe2 C32 C33 -82.29(13) . . . . ? C31 Fe2 C32 C33 -120.30(18) . . . . ? C29 Fe2 C32 C33 -26.7(5) . . . . ? C26 Fe2 C32 C33 172.76(11) . . . . ? C34 Fe2 C32 C33 -37.35(12) . . . . ? C28 Fe2 C32 C33 78.49(19) . . . . ? C27 Fe2 C32 C33 124.64(13) . . . . ? C25 Fe2 C32 C31 -17.3(2) . . . . ? C30 Fe2 C32 C31 38.01(12) . . . . ? C29 Fe2 C32 C31 93.6(5) . . . . ? C26 Fe2 C32 C31 -66.94(14) . . . . ? C34 Fe2 C32 C31 82.95(13) . . . . ? C28 Fe2 C32 C31 -161.21(15) . . . . ? C27 Fe2 C32 C31 -115.06(13) . . . . ? C33 Fe2 C32 C31 120.30(18) . . . . ? C31 C32 C33 C34 0.2(2) . . . . ? Fe2 C32 C33 C34 57.30(13) . . . . ? C31 C32 C33 Fe2 -57.13(13) . . . . ? C25 Fe2 C33 C32 112.7(2) . . . . ? C30 Fe2 C33 C32 82.61(13) . . . . ? C31 Fe2 C33 C32 37.53(12) . . . . ? C29 Fe2 C33 C32 173.95(12) . . . . ? C26 Fe2 C33 C32 -18.5(3) . . . . ? C34 Fe2 C33 C32 120.10(18) . . . . ? C28 Fe2 C33 C32 -135.66(13) . . . . ? C27 Fe2 C33 C32 -86.64(16) . . . . ? C25 Fe2 C33 C34 -7.4(3) . . . . ? C30 Fe2 C33 C34 -37.49(12) . . . . ? C31 Fe2 C33 C34 -82.57(14) . . . . ? C29 Fe2 C33 C34 53.85(16) . . . . ? C26 Fe2 C33 C34 -138.6(2) . . . . ? C32 Fe2 C33 C34 -120.10(18) . . . . ? C28 Fe2 C33 C34 104.24(14) . . . . ? C27 Fe2 C33 C34 153.26(14) . . . . ? C32 C33 C34 C30 -1.6(2) . . . . ? Fe2 C33 C34 C30 56.71(13) . . . . ? C32 C33 C34 Fe2 -58.27(14) . . . . ? C31 C30 C34 C33 2.3(2) . . . . ? C36 C30 C34 C33 -163.89(16) . . . . ? Fe2 C30 C34 C33 -59.23(14) . . . . ? C31 C30 C34 Fe2 61.55(12) . . . . ? C36 C30 C34 Fe2 -104.66(16) . . . . ? C25 Fe2 C34 C33 176.44(12) . . . . ? C30 Fe2 C34 C33 121.07(18) . . . . ? C31 Fe2 C34 C33 81.10(14) . . . . ? C29 Fe2 C34 C33 -141.20(13) . . . . ? C26 Fe2 C34 C33 151.51(17) . . . . ? C32 Fe2 C34 C33 36.86(13) . . . . ? C28 Fe2 C34 C33 -102.95(15) . . . . ? C27 Fe2 C34 C33 -86.8(3) . . . . ? C25 Fe2 C34 C30 55.37(13) . . . . ? C31 Fe2 C34 C30 -39.97(11) . . . . ? C29 Fe2 C34 C30 97.73(12) . . . . ? C26 Fe2 C34 C30 30.4(2) . . . . ? C32 Fe2 C34 C30 -84.21(13) . . . . ? C28 Fe2 C34 C30 135.98(12) . . . . ? C27 Fe2 C34 C30 152.1(2) . . . . ? C33 Fe2 C34 C30 -121.07(18) . . . . ? C29 C25 C35 C37 161.17(16) . . . . ? C26 C25 C35 C37 -32.6(3) . . . . ? Fe2 C25 C35 C37 -116.85(15) . . . . ? C29 C25 C35 C36 -63.6(2) . . . . ? C26 C25 C35 C36 102.6(2) . . . . ? Fe2 C25 C35 C36 18.37(19) . . . . ? C31 C30 C36 C43 79.1(2) . . . . ? C34 C30 C36 C43 -118.09(19) . . . . ? Fe2 C30 C36 C43 161.19(13) . . . . ? C31 C30 C36 C35 -56.1(2) . . . . ? C34 C30 C36 C35 106.7(2) . . . . ? Fe2 C30 C36 C35 25.97(19) . . . . ? C37 C35 C36 C30 106.33(18) . . . . ? C25 C35 C36 C30 -27.9(2) . . . . ? C37 C35 C36 C43 -28.3(2) . . . . ? C25 C35 C36 C43 -162.52(15) . . . . ? C25 C35 C37 C38 70.6(2) . . . . ? C36 C35 C37 C38 -60.3(2) . . . . ? C25 C35 C37 C42 -57.4(2) . . . . ? C36 C35 C37 C42 171.69(15) . . . . ? C42 C37 C38 C39 -60.06(19) . . . . ? C35 C37 C38 C39 170.72(15) . . . . ? C37 C38 C39 C40 57.5(2) . . . . ? C38 C39 C40 C41 -53.3(2) . . . . ? C39 C40 C41 C42 52.5(2) . . . . ? C40 C41 C42 C37 -56.0(2) . . . . ? C38 C37 C42 C41 59.4(2) . . . . ? C35 C37 C42 C41 -166.77(16) . . . . ? C30 C36 C43 C44 38.0(2) . . . . ? C35 C36 C43 C44 170.87(16) . . . . ? C30 C36 C43 C48 159.76(17) . . . . ? C35 C36 C43 C48 -67.4(2) . . . . ? C48 C43 C44 C45 56.4(2) . . . . ? C36 C43 C44 C45 179.96(17) . . . . ? C43 C44 C45 C46 -56.7(3) . . . . ? C44 C45 C46 C47 55.1(3) . . . . ? C45 C46 C47 C48 -54.6(3) . . . . ? C44 C43 C48 C47 -56.8(2) . . . . ? C36 C43 C48 C47 179.84(18) . . . . ? C46 C47 C48 C43 56.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.831 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.472 _refine_diff_density_min -0.481 _refine_diff_density_rms 0.057 data_15 _database_code_depnum_ccdc_archive 'CCDC 839551' #TrackingRef '- Combined_cifs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H16 Fe' _chemical_formula_sum 'C18 H16 Fe' _chemical_formula_weight 288.16 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 monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.2905(9) _cell_length_b 11.7186(13) _cell_length_c 13.8485(15) _cell_angle_alpha 90.00 _cell_angle_beta 106.910(4) _cell_angle_gamma 90.00 _cell_volume 1287.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9929 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 27.54 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.487 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 600 _exptl_absorpt_coefficient_mu 1.152 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6728 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'SADABS V2008/1' _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 kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 25329 _diffrn_reflns_av_R_equivalents 0.0241 _diffrn_reflns_av_sigmaI/netI 0.0142 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 27.57 _reflns_number_total 2976 _reflns_number_gt 2762 _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, 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^)+(0.0360P)^2^+1.1055P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2976 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0307 _refine_ls_R_factor_gt 0.0283 _refine_ls_wR_factor_ref 0.0737 _refine_ls_wR_factor_gt 0.0722 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.25786(3) 0.368279(18) 0.124964(16) 0.01327(8) Uani 1 1 d . . . C1 C 0.2803(2) 0.21235(13) 0.07568(13) 0.0180(3) Uani 1 1 d . . . C2 C 0.2405(2) 0.28844(14) -0.00834(13) 0.0199(3) Uani 1 1 d . . . H2 H 0.1374 0.2847 -0.0677 0.024 Uiso 1 1 calc R . . C3 C 0.3688(2) 0.37297(13) 0.00812(14) 0.0214(3) Uani 1 1 d . . . H3 H 0.3698 0.4398 -0.0366 0.026 Uiso 1 1 calc R . . C4 C 0.4915(2) 0.34884(15) 0.10167(14) 0.0219(3) Uani 1 1 d . . . H4 H 0.5946 0.3950 0.1338 0.026 Uiso 1 1 calc R . . C5 C 0.4385(2) 0.24854(14) 0.14272(13) 0.0202(3) Uani 1 1 d . . . H5 H 0.5003 0.2109 0.2078 0.024 Uiso 1 1 calc R . . C6 C 0.10979(19) 0.30184(13) 0.19963(12) 0.0160(3) Uani 1 1 d . . . C7 C 0.0132(2) 0.37795(13) 0.12343(13) 0.0176(3) Uani 1 1 d . . . H7 H -0.0863 0.3563 0.0657 0.021 Uiso 1 1 calc R . . C8 C 0.0862(2) 0.48936(14) 0.14222(13) 0.0193(3) Uani 1 1 d . . . H8 H 0.0489 0.5584 0.0990 0.023 Uiso 1 1 calc R . . C9 C 0.2253(2) 0.48374(14) 0.23154(13) 0.0197(3) Uani 1 1 d . . . H9 H 0.3028 0.5480 0.2618 0.024 Uiso 1 1 calc R . . C10 C 0.2387(2) 0.36907(13) 0.26761(12) 0.0181(3) Uani 1 1 d . . . H10 H 0.3256 0.3398 0.3288 0.022 Uiso 1 1 calc R . . C11 C 0.1505(2) 0.13133(13) 0.09845(13) 0.0180(3) Uani 1 1 d . . . H11 H 0.0445 0.1395 0.0416 0.022 Uiso 1 1 calc R . . C12 C 0.1098(2) 0.17226(14) 0.19486(13) 0.0199(3) Uani 1 1 d . . . H12A H -0.0021 0.1429 0.1950 0.024 Uiso 1 1 calc R . . H12B H 0.1948 0.1416 0.2551 0.024 Uiso 1 1 calc R . . C13 C 0.2027(2) 0.00611(13) 0.10095(13) 0.0184(3) Uani 1 1 d . . . C14 C 0.2950(2) -0.03177(14) 0.03769(13) 0.0200(3) Uani 1 1 d . . . H14 H 0.3306 0.0217 -0.0035 0.024 Uiso 1 1 calc R . . C15 C 0.3362(2) -0.14647(14) 0.03378(13) 0.0194(3) Uani 1 1 d . . . H15 H 0.3985 -0.1707 -0.0103 0.023 Uiso 1 1 calc R . . C16 C 0.2866(2) -0.22571(14) 0.09415(13) 0.0189(3) Uani 1 1 d . . . H16 H 0.3147 -0.3040 0.0918 0.023 Uiso 1 1 calc R . . C17 C 0.1956(2) -0.18905(14) 0.15790(13) 0.0188(3) Uani 1 1 d . . . H17 H 0.1613 -0.2427 0.1995 0.023 Uiso 1 1 calc R . . C18 C 0.1540(2) -0.07416(14) 0.16156(13) 0.0191(3) Uani 1 1 d . . . H18 H 0.0918 -0.0502 0.2058 0.023 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 0.01743(12) 0.01045(12) 0.01344(13) -0.00080(8) 0.00686(9) -0.00026(7) C1 0.0246(8) 0.0111(7) 0.0237(8) -0.0026(6) 0.0156(7) 0.0000(6) C2 0.0231(8) 0.0208(8) 0.0180(8) -0.0049(6) 0.0093(6) 0.0011(6) C3 0.0318(9) 0.0157(8) 0.0225(9) 0.0018(6) 0.0169(7) 0.0018(6) C4 0.0208(8) 0.0206(8) 0.0280(9) -0.0069(7) 0.0130(7) -0.0041(6) C5 0.0216(8) 0.0216(8) 0.0194(8) -0.0004(6) 0.0089(6) 0.0060(6) C6 0.0212(7) 0.0139(7) 0.0169(8) -0.0010(6) 0.0119(6) 0.0011(6) C7 0.0178(7) 0.0188(8) 0.0185(8) -0.0027(6) 0.0087(6) 0.0021(6) C8 0.0257(8) 0.0146(7) 0.0205(8) 0.0001(6) 0.0114(6) 0.0044(6) C9 0.0254(8) 0.0162(8) 0.0200(8) -0.0050(6) 0.0106(6) -0.0008(6) C10 0.0237(8) 0.0185(8) 0.0138(7) -0.0025(6) 0.0080(6) 0.0020(6) C11 0.0199(7) 0.0164(8) 0.0191(8) -0.0004(6) 0.0079(6) -0.0007(6) C12 0.0282(8) 0.0135(7) 0.0237(9) -0.0001(6) 0.0165(7) -0.0006(6) C13 0.0214(7) 0.0143(7) 0.0218(8) -0.0025(6) 0.0101(6) -0.0015(6) C14 0.0251(8) 0.0144(7) 0.0250(9) -0.0001(6) 0.0143(7) -0.0012(6) C15 0.0206(7) 0.0176(8) 0.0222(8) -0.0034(6) 0.0097(6) 0.0014(6) C16 0.0198(7) 0.0128(7) 0.0226(8) -0.0011(6) 0.0036(6) 0.0010(6) C17 0.0217(7) 0.0155(7) 0.0189(8) 0.0020(6) 0.0055(6) -0.0019(6) C18 0.0233(7) 0.0172(8) 0.0202(8) -0.0018(6) 0.0114(6) -0.0018(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C1 1.9781(15) . ? Fe1 C6 1.9801(15) . ? Fe1 C5 2.0144(16) . ? Fe1 C7 2.0258(16) . ? Fe1 C10 2.0273(16) . ? Fe1 C2 2.0371(16) . ? Fe1 C4 2.0665(16) . ? Fe1 C8 2.0721(16) . ? Fe1 C9 2.0770(16) . ? Fe1 C3 2.0816(17) . ? C1 C2 1.426(2) . ? C1 C5 1.433(2) . ? C1 C11 1.535(2) . ? C2 C3 1.423(2) . ? C2 H2 1.0000 . ? C3 C4 1.423(3) . ? C3 H3 1.0000 . ? C4 C5 1.429(2) . ? C4 H4 1.0000 . ? C5 H5 1.0000 . ? C6 C7 1.435(2) . ? C6 C10 1.437(2) . ? C6 C12 1.520(2) . ? C7 C8 1.431(2) . ? C7 H7 1.0000 . ? C8 C9 1.426(2) . ? C8 H8 1.0000 . ? C9 C10 1.427(2) . ? C9 H9 1.0000 . ? C10 H10 1.0000 . ? C11 C13 1.527(2) . ? C11 C12 1.546(2) . ? C11 H11 1.0000 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.393(2) . ? C13 C18 1.396(2) . ? C14 C15 1.392(2) . ? C14 H14 0.9500 . ? C15 C16 1.389(2) . ? C15 H15 0.9500 . ? C16 C17 1.386(2) . ? C16 H16 0.9500 . ? C17 C18 1.394(2) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C6 87.23(6) . . ? C1 Fe1 C5 42.06(7) . . ? C6 Fe1 C5 102.36(7) . . ? C1 Fe1 C7 104.03(6) . . ? C6 Fe1 C7 41.96(6) . . ? C5 Fe1 C7 138.32(7) . . ? C1 Fe1 C10 112.47(7) . . ? C6 Fe1 C10 41.99(6) . . ? C5 Fe1 C10 98.65(7) . . ? C7 Fe1 C10 69.39(7) . . ? C1 Fe1 C2 41.58(7) . . ? C6 Fe1 C2 113.68(7) . . ? C5 Fe1 C2 69.19(7) . . ? C7 Fe1 C2 102.10(7) . . ? C10 Fe1 C2 151.67(7) . . ? C1 Fe1 C4 70.00(6) . . ? C6 Fe1 C4 142.16(7) . . ? C5 Fe1 C4 40.98(7) . . ? C7 Fe1 C4 170.30(7) . . ? C10 Fe1 C4 119.68(7) . . ? C2 Fe1 C4 68.30(7) . . ? C1 Fe1 C8 144.00(7) . . ? C6 Fe1 C8 70.01(6) . . ? C5 Fe1 C8 166.92(7) . . ? C7 Fe1 C8 40.86(6) . . ? C10 Fe1 C8 68.50(6) . . ? C2 Fe1 C8 123.31(7) . . ? C4 Fe1 C8 143.11(7) . . ? C1 Fe1 C9 153.08(7) . . ? C6 Fe1 C9 69.91(6) . . ? C5 Fe1 C9 127.79(7) . . ? C7 Fe1 C9 68.54(6) . . ? C10 Fe1 C9 40.66(6) . . ? C2 Fe1 C9 162.49(7) . . ? C4 Fe1 C9 120.29(7) . . ? C8 Fe1 C9 40.21(7) . . ? C1 Fe1 C3 69.46(6) . . ? C6 Fe1 C3 153.84(7) . . ? C5 Fe1 C3 68.43(7) . . ? C7 Fe1 C3 131.14(7) . . ? C10 Fe1 C3 159.20(7) . . ? C2 Fe1 C3 40.39(7) . . ? C4 Fe1 C3 40.13(7) . . ? C8 Fe1 C3 123.04(7) . . ? C9 Fe1 C3 135.51(6) . . ? C2 C1 C5 107.12(14) . . ? C2 C1 C11 123.01(15) . . ? C5 C1 C11 127.88(15) . . ? C2 C1 Fe1 71.42(9) . . ? C5 C1 Fe1 70.33(9) . . ? C11 C1 Fe1 111.02(10) . . ? C3 C2 C1 108.66(15) . . ? C3 C2 Fe1 71.49(10) . . ? C1 C2 Fe1 66.99(9) . . ? C3 C2 H2 125.7 . . ? C1 C2 H2 125.7 . . ? Fe1 C2 H2 125.7 . . ? C2 C3 C4 108.09(15) . . ? C2 C3 Fe1 68.12(9) . . ? C4 C3 Fe1 69.36(9) . . ? C2 C3 H3 125.9 . . ? C4 C3 H3 125.9 . . ? Fe1 C3 H3 125.9 . . ? C3 C4 C5 107.73(14) . . ? C3 C4 Fe1 70.51(10) . . ? C5 C4 Fe1 67.55(9) . . ? C3 C4 H4 126.1 . . ? C5 C4 H4 126.1 . . ? Fe1 C4 H4 126.1 . . ? C4 C5 C1 108.35(15) . . ? C4 C5 Fe1 71.47(9) . . ? C1 C5 Fe1 67.62(9) . . ? C4 C5 H5 125.8 . . ? C1 C5 H5 125.8 . . ? Fe1 C5 H5 125.8 . . ? C7 C6 C10 106.91(13) . . ? C7 C6 C12 126.59(15) . . ? C10 C6 C12 124.53(15) . . ? C7 C6 Fe1 70.72(9) . . ? C10 C6 Fe1 70.76(9) . . ? C12 C6 Fe1 111.24(10) . . ? C8 C7 C6 108.49(14) . . ? C8 C7 Fe1 71.31(9) . . ? C6 C7 Fe1 67.32(8) . . ? C8 C7 H7 125.7 . . ? C6 C7 H7 125.7 . . ? Fe1 C7 H7 125.7 . . ? C9 C8 C7 107.95(14) . . ? C9 C8 Fe1 70.08(9) . . ? C7 C8 Fe1 67.84(9) . . ? C9 C8 H8 126.0 . . ? C7 C8 H8 126.0 . . ? Fe1 C8 H8 126.0 . . ? C8 C9 C10 107.96(14) . . ? C8 C9 Fe1 69.71(9) . . ? C10 C9 Fe1 67.80(9) . . ? C8 C9 H9 126.0 . . ? C10 C9 H9 126.0 . . ? Fe1 C9 H9 126.0 . . ? C9 C10 C6 108.64(14) . . ? C9 C10 Fe1 71.54(9) . . ? C6 C10 Fe1 67.24(9) . . ? C9 C10 H10 125.7 . . ? C6 C10 H10 125.7 . . ? Fe1 C10 H10 125.7 . . ? C13 C11 C1 112.86(13) . . ? C13 C11 C12 114.21(14) . . ? C1 C11 C12 109.14(13) . . ? C13 C11 H11 106.7 . . ? C1 C11 H11 106.7 . . ? C12 C11 H11 106.7 . . ? C6 C12 C11 110.50(13) . . ? C6 C12 H12A 109.5 . . ? C11 C12 H12A 109.5 . . ? C6 C12 H12B 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 108.1 . . ? C14 C13 C18 118.12(15) . . ? C14 C13 C11 119.71(14) . . ? C18 C13 C11 122.10(14) . . ? C15 C14 C13 121.20(15) . . ? C15 C14 H14 119.4 . . ? C13 C14 H14 119.4 . . ? C16 C15 C14 120.21(15) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C17 C16 C15 119.17(15) . . ? C17 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? C16 C17 C18 120.59(15) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C13 120.71(15) . . ? C17 C18 H18 119.6 . . ? C13 C18 H18 119.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 Fe1 C1 C2 131.32(10) . . . . ? C5 Fe1 C1 C2 -116.74(13) . . . . ? C7 Fe1 C1 C2 92.53(10) . . . . ? C10 Fe1 C1 C2 165.71(9) . . . . ? C4 Fe1 C1 C2 -79.48(10) . . . . ? C8 Fe1 C1 C2 81.76(13) . . . . ? C9 Fe1 C1 C2 162.59(13) . . . . ? C3 Fe1 C1 C2 -36.57(10) . . . . ? C6 Fe1 C1 C5 -111.94(10) . . . . ? C7 Fe1 C1 C5 -150.73(10) . . . . ? C10 Fe1 C1 C5 -77.55(11) . . . . ? C2 Fe1 C1 C5 116.74(13) . . . . ? C4 Fe1 C1 C5 37.27(10) . . . . ? C8 Fe1 C1 C5 -161.49(11) . . . . ? C9 Fe1 C1 C5 -80.67(17) . . . . ? C3 Fe1 C1 C5 80.17(10) . . . . ? C6 Fe1 C1 C11 12.20(12) . . . . ? C5 Fe1 C1 C11 124.14(16) . . . . ? C7 Fe1 C1 C11 -26.59(13) . . . . ? C10 Fe1 C1 C11 46.59(13) . . . . ? C2 Fe1 C1 C11 -119.12(16) . . . . ? C4 Fe1 C1 C11 161.40(14) . . . . ? C8 Fe1 C1 C11 -37.35(18) . . . . ? C9 Fe1 C1 C11 43.5(2) . . . . ? C3 Fe1 C1 C11 -155.69(14) . . . . ? C5 C1 C2 C3 -2.12(18) . . . . ? C11 C1 C2 C3 162.98(14) . . . . ? Fe1 C1 C2 C3 59.51(11) . . . . ? C5 C1 C2 Fe1 -61.63(10) . . . . ? C11 C1 C2 Fe1 103.47(14) . . . . ? C1 Fe1 C2 C3 -120.57(14) . . . . ? C6 Fe1 C2 C3 -175.57(10) . . . . ? C5 Fe1 C2 C3 -80.78(11) . . . . ? C7 Fe1 C2 C3 141.85(10) . . . . ? C10 Fe1 C2 C3 -149.31(14) . . . . ? C4 Fe1 C2 C3 -36.67(10) . . . . ? C8 Fe1 C2 C3 103.55(11) . . . . ? C9 Fe1 C2 C3 86.2(2) . . . . ? C6 Fe1 C2 C1 -55.00(11) . . . . ? C5 Fe1 C2 C1 39.79(9) . . . . ? C7 Fe1 C2 C1 -97.57(10) . . . . ? C10 Fe1 C2 C1 -28.74(18) . . . . ? C4 Fe1 C2 C1 83.90(10) . . . . ? C8 Fe1 C2 C1 -135.88(10) . . . . ? C9 Fe1 C2 C1 -153.2(2) . . . . ? C3 Fe1 C2 C1 120.57(14) . . . . ? C1 C2 C3 C4 1.17(18) . . . . ? Fe1 C2 C3 C4 57.94(12) . . . . ? C1 C2 C3 Fe1 -56.77(11) . . . . ? C1 Fe1 C3 C2 37.61(10) . . . . ? C6 Fe1 C3 C2 9.2(2) . . . . ? C5 Fe1 C3 C2 82.82(11) . . . . ? C7 Fe1 C3 C2 -53.32(13) . . . . ? C10 Fe1 C3 C2 136.99(17) . . . . ? C4 Fe1 C3 C2 120.59(14) . . . . ? C8 Fe1 C3 C2 -104.28(11) . . . . ? C9 Fe1 C3 C2 -154.64(10) . . . . ? C1 Fe1 C3 C4 -82.98(10) . . . . ? C6 Fe1 C3 C4 -111.36(16) . . . . ? C5 Fe1 C3 C4 -37.76(10) . . . . ? C7 Fe1 C3 C4 -173.91(10) . . . . ? C10 Fe1 C3 C4 16.4(2) . . . . ? C2 Fe1 C3 C4 -120.59(14) . . . . ? C8 Fe1 C3 C4 135.13(10) . . . . ? C9 Fe1 C3 C4 84.78(12) . . . . ? C2 C3 C4 C5 0.24(18) . . . . ? Fe1 C3 C4 C5 57.43(11) . . . . ? C2 C3 C4 Fe1 -57.18(11) . . . . ? C1 Fe1 C4 C3 81.51(10) . . . . ? C6 Fe1 C4 C3 137.98(11) . . . . ? C5 Fe1 C4 C3 119.72(14) . . . . ? C7 Fe1 C4 C3 28.3(4) . . . . ? C10 Fe1 C4 C3 -173.37(9) . . . . ? C2 Fe1 C4 C3 36.90(10) . . . . ? C8 Fe1 C4 C3 -80.13(14) . . . . ? C9 Fe1 C4 C3 -126.09(10) . . . . ? C1 Fe1 C4 C5 -38.21(10) . . . . ? C6 Fe1 C4 C5 18.26(16) . . . . ? C7 Fe1 C4 C5 -91.4(4) . . . . ? C10 Fe1 C4 C5 66.91(11) . . . . ? C2 Fe1 C4 C5 -82.82(11) . . . . ? C8 Fe1 C4 C5 160.15(11) . . . . ? C9 Fe1 C4 C5 114.19(11) . . . . ? C3 Fe1 C4 C5 -119.72(14) . . . . ? C3 C4 C5 C1 -1.56(18) . . . . ? Fe1 C4 C5 C1 57.70(11) . . . . ? C3 C4 C5 Fe1 -59.26(11) . . . . ? C2 C1 C5 C4 2.26(17) . . . . ? C11 C1 C5 C4 -161.88(15) . . . . ? Fe1 C1 C5 C4 -60.08(11) . . . . ? C2 C1 C5 Fe1 62.34(11) . . . . ? C11 C1 C5 Fe1 -101.80(15) . . . . ? C1 Fe1 C5 C4 119.82(14) . . . . ? C6 Fe1 C5 C4 -168.65(10) . . . . ? C7 Fe1 C5 C4 165.32(10) . . . . ? C10 Fe1 C5 C4 -126.06(10) . . . . ? C2 Fe1 C5 C4 80.46(11) . . . . ? C8 Fe1 C5 C4 -115.7(3) . . . . ? C9 Fe1 C5 C4 -94.62(11) . . . . ? C3 Fe1 C5 C4 37.01(10) . . . . ? C6 Fe1 C5 C1 71.53(10) . . . . ? C7 Fe1 C5 C1 45.51(14) . . . . ? C10 Fe1 C5 C1 114.12(10) . . . . ? C2 Fe1 C5 C1 -39.35(9) . . . . ? C4 Fe1 C5 C1 -119.82(14) . . . . ? C8 Fe1 C5 C1 124.5(3) . . . . ? C9 Fe1 C5 C1 145.57(10) . . . . ? C3 Fe1 C5 C1 -82.81(10) . . . . ? C1 Fe1 C6 C7 -114.62(10) . . . . ? C5 Fe1 C6 C7 -154.13(9) . . . . ? C10 Fe1 C6 C7 116.64(13) . . . . ? C2 Fe1 C6 C7 -81.65(10) . . . . ? C4 Fe1 C6 C7 -166.27(10) . . . . ? C8 Fe1 C6 C7 36.95(9) . . . . ? C9 Fe1 C6 C7 79.87(10) . . . . ? C3 Fe1 C6 C7 -88.16(17) . . . . ? C1 Fe1 C6 C10 128.73(10) . . . . ? C5 Fe1 C6 C10 89.23(10) . . . . ? C7 Fe1 C6 C10 -116.64(13) . . . . ? C2 Fe1 C6 C10 161.71(9) . . . . ? C4 Fe1 C6 C10 77.09(13) . . . . ? C8 Fe1 C6 C10 -79.69(10) . . . . ? C9 Fe1 C6 C10 -36.77(9) . . . . ? C3 Fe1 C6 C10 155.19(14) . . . . ? C1 Fe1 C6 C12 8.17(12) . . . . ? C5 Fe1 C6 C12 -31.34(13) . . . . ? C7 Fe1 C6 C12 122.79(16) . . . . ? C10 Fe1 C6 C12 -120.57(16) . . . . ? C2 Fe1 C6 C12 41.14(14) . . . . ? C4 Fe1 C6 C12 -43.48(18) . . . . ? C8 Fe1 C6 C12 159.74(14) . . . . ? C9 Fe1 C6 C12 -157.34(14) . . . . ? C3 Fe1 C6 C12 34.6(2) . . . . ? C10 C6 C7 C8 2.29(17) . . . . ? C12 C6 C7 C8 -162.21(15) . . . . ? Fe1 C6 C7 C8 -59.60(11) . . . . ? C10 C6 C7 Fe1 61.89(10) . . . . ? C12 C6 C7 Fe1 -102.61(15) . . . . ? C1 Fe1 C7 C8 -170.34(10) . . . . ? C6 Fe1 C7 C8 120.29(13) . . . . ? C5 Fe1 C7 C8 160.15(10) . . . . ? C10 Fe1 C7 C8 80.57(10) . . . . ? C2 Fe1 C7 C8 -127.64(10) . . . . ? C4 Fe1 C7 C8 -119.5(4) . . . . ? C9 Fe1 C7 C8 36.88(10) . . . . ? C3 Fe1 C7 C8 -95.53(11) . . . . ? C1 Fe1 C7 C6 69.38(10) . . . . ? C5 Fe1 C7 C6 39.87(14) . . . . ? C10 Fe1 C7 C6 -39.71(9) . . . . ? C2 Fe1 C7 C6 112.07(10) . . . . ? C4 Fe1 C7 C6 120.2(4) . . . . ? C8 Fe1 C7 C6 -120.29(13) . . . . ? C9 Fe1 C7 C6 -83.41(10) . . . . ? C3 Fe1 C7 C6 144.18(9) . . . . ? C6 C7 C8 C9 -1.61(18) . . . . ? Fe1 C7 C8 C9 -58.76(11) . . . . ? C6 C7 C8 Fe1 57.15(10) . . . . ? C1 Fe1 C8 C9 136.17(12) . . . . ? C6 Fe1 C8 C9 82.19(10) . . . . ? C5 Fe1 C8 C9 26.2(3) . . . . ? C7 Fe1 C8 C9 120.10(14) . . . . ? C10 Fe1 C8 C9 37.16(10) . . . . ? C2 Fe1 C8 C9 -172.01(9) . . . . ? C4 Fe1 C8 C9 -74.05(15) . . . . ? C3 Fe1 C8 C9 -123.29(10) . . . . ? C1 Fe1 C8 C7 16.08(16) . . . . ? C6 Fe1 C8 C7 -37.91(10) . . . . ? C5 Fe1 C8 C7 -93.9(3) . . . . ? C10 Fe1 C8 C7 -82.94(10) . . . . ? C2 Fe1 C8 C7 67.89(12) . . . . ? C4 Fe1 C8 C7 165.85(11) . . . . ? C9 Fe1 C8 C7 -120.10(14) . . . . ? C3 Fe1 C8 C7 116.61(11) . . . . ? C7 C8 C9 C10 0.29(18) . . . . ? Fe1 C8 C9 C10 -57.09(11) . . . . ? C7 C8 C9 Fe1 57.38(11) . . . . ? C1 Fe1 C9 C8 -115.98(15) . . . . ? C6 Fe1 C9 C8 -82.46(10) . . . . ? C5 Fe1 C9 C8 -172.74(9) . . . . ? C7 Fe1 C9 C8 -37.45(9) . . . . ? C10 Fe1 C9 C8 -120.40(14) . . . . ? C2 Fe1 C9 C8 22.7(3) . . . . ? C4 Fe1 C9 C8 138.06(10) . . . . ? C3 Fe1 C9 C8 90.04(12) . . . . ? C1 Fe1 C9 C10 4.42(19) . . . . ? C6 Fe1 C9 C10 37.93(10) . . . . ? C5 Fe1 C9 C10 -52.35(13) . . . . ? C7 Fe1 C9 C10 82.94(10) . . . . ? C2 Fe1 C9 C10 143.1(2) . . . . ? C4 Fe1 C9 C10 -101.54(11) . . . . ? C8 Fe1 C9 C10 120.40(14) . . . . ? C3 Fe1 C9 C10 -149.56(11) . . . . ? C8 C9 C10 C6 1.14(18) . . . . ? Fe1 C9 C10 C6 -57.12(11) . . . . ? C8 C9 C10 Fe1 58.26(11) . . . . ? C7 C6 C10 C9 -2.12(17) . . . . ? C12 C6 C10 C9 162.79(14) . . . . ? Fe1 C6 C10 C9 59.75(11) . . . . ? C7 C6 C10 Fe1 -61.86(10) . . . . ? C12 C6 C10 Fe1 103.04(15) . . . . ? C1 Fe1 C10 C9 -177.83(10) . . . . ? C6 Fe1 C10 C9 -120.36(13) . . . . ? C5 Fe1 C10 C9 140.74(10) . . . . ? C7 Fe1 C10 C9 -80.68(10) . . . . ? C2 Fe1 C10 C9 -157.63(13) . . . . ? C4 Fe1 C10 C9 103.14(11) . . . . ? C8 Fe1 C10 C9 -36.76(10) . . . . ? C3 Fe1 C10 C9 91.04(19) . . . . ? C1 Fe1 C10 C6 -57.48(10) . . . . ? C5 Fe1 C10 C6 -98.90(10) . . . . ? C7 Fe1 C10 C6 39.68(9) . . . . ? C2 Fe1 C10 C6 -37.28(18) . . . . ? C4 Fe1 C10 C6 -136.51(9) . . . . ? C8 Fe1 C10 C6 83.60(10) . . . . ? C9 Fe1 C10 C6 120.36(13) . . . . ? C3 Fe1 C10 C6 -148.60(16) . . . . ? C2 C1 C11 C13 121.54(16) . . . . ? C5 C1 C11 C13 -76.6(2) . . . . ? Fe1 C1 C11 C13 -157.51(11) . . . . ? C2 C1 C11 C12 -110.34(17) . . . . ? C5 C1 C11 C12 51.5(2) . . . . ? Fe1 C1 C11 C12 -29.39(16) . . . . ? C7 C6 C12 C11 54.6(2) . . . . ? C10 C6 C12 C11 -107.32(18) . . . . ? Fe1 C6 C12 C11 -26.63(17) . . . . ? C13 C11 C12 C6 163.44(14) . . . . ? C1 C11 C12 C6 36.08(18) . . . . ? C1 C11 C13 C14 -33.1(2) . . . . ? C12 C11 C13 C14 -158.48(15) . . . . ? C1 C11 C13 C18 150.06(16) . . . . ? C12 C11 C13 C18 24.6(2) . . . . ? C18 C13 C14 C15 0.8(3) . . . . ? C11 C13 C14 C15 -176.24(15) . . . . ? C13 C14 C15 C16 -0.5(3) . . . . ? C14 C15 C16 C17 0.1(2) . . . . ? C15 C16 C17 C18 0.1(2) . . . . ? C16 C17 C18 C13 0.2(3) . . . . ? C14 C13 C18 C17 -0.6(3) . . . . ? C11 C13 C18 C17 176.35(15) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.57 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.983 _refine_diff_density_min -0.315 _refine_diff_density_rms 0.060 data_d4_17 _database_code_depnum_ccdc_archive 'CCDC 839552' #TrackingRef '- Combined_cifs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H8 D4 Fe' _chemical_formula_sum 'C12 H8 D4 Fe' _chemical_formula_weight 216.0982 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 orthorhombic _symmetry_space_group_name_H-M Pbca _symmetry_space_grouo_name_Hall '-P 2ab 2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 7.3925(3) _cell_length_b 12.3693(6) _cell_length_c 19.4209(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1775.85(14) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6439 _cell_measurement_theta_min 3.29 _cell_measurement_theta_max 27.56 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 1.638 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3831 _exptl_absorpt_correction_T_max 0.4305 _exptl_absorpt_process_details 'SADABS V2008/1' _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 kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 17837 _diffrn_reflns_av_R_equivalents 0.0250 _diffrn_reflns_av_sigmaI/netI 0.0130 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 27.56 _reflns_number_total 2048 _reflns_number_gt 1759 _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, 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^)+(0.0271P)^2^+1.2275P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2048 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0281 _refine_ls_R_factor_gt 0.0222 _refine_ls_wR_factor_ref 0.0591 _refine_ls_wR_factor_gt 0.0554 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.002 _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 0.99561(2) 0.124399(16) 0.392907(10) 0.01237(8) Uani 1 1 d . . . C1 C 1.09816(19) 0.19264(11) 0.30924(7) 0.0157(3) Uani 1 1 d . . . C2 C 1.04412(19) 0.08394(12) 0.29300(7) 0.0164(3) Uani 1 1 d . . . H2 H 0.9505 0.0629 0.2583 0.020 Uiso 1 1 calc R . . C3 C 1.14158(19) 0.01137(12) 0.33655(7) 0.0183(3) Uani 1 1 d . . . H3 H 1.1257 -0.0689 0.3385 0.022 Uiso 1 1 calc R . . C4 C 1.25939(19) 0.07377(12) 0.37897(7) 0.0177(3) Uani 1 1 d . . . H4 H 1.3414 0.0449 0.4156 0.021 Uiso 1 1 calc R . . C5 C 1.23538(19) 0.18514(12) 0.36154(7) 0.0166(3) Uani 1 1 d . . . H5 H 1.3006 0.2475 0.3830 0.020 Uiso 1 1 calc R . . C6 C 0.83912(19) 0.25380(12) 0.40299(7) 0.0167(3) Uani 1 1 d . . . C7 C 0.7286(2) 0.16087(13) 0.38960(7) 0.0184(3) Uani 1 1 d . . . H7 H 0.6468 0.1508 0.3491 0.022 Uiso 1 1 calc R . . C8 C 0.7595(2) 0.08337(13) 0.44351(7) 0.0193(3) Uani 1 1 d . . . H8 H 0.7056 0.0093 0.4463 0.023 Uiso 1 1 calc R . . C9 C 0.8851(2) 0.12914(12) 0.49113(8) 0.0189(3) Uani 1 1 d . . . H9 H 0.9351 0.0929 0.5330 0.023 Uiso 1 1 calc R . . C10 C 0.93165(19) 0.23454(12) 0.46678(7) 0.0175(3) Uani 1 1 d . . . H10 H 1.0185 0.2853 0.4895 0.021 Uiso 1 1 calc R . . C11 C 0.99256(19) 0.29289(12) 0.28882(8) 0.0186(3) Uani 1 1 d . . . D11A H 0.9027 0.2738 0.2530 0.022 Uiso 1 1 calc R . . D11B H 1.0763 0.3472 0.2692 0.022 Uiso 1 1 calc R . . C12 C 0.8940(2) 0.34176(12) 0.35205(8) 0.0205(3) Uani 1 1 d . . . D12A H 0.9748 0.3942 0.3753 0.025 Uiso 1 1 calc R . . D12B H 0.7849 0.3811 0.3364 0.025 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01124(12) 0.01413(12) 0.01173(12) -0.00151(7) 0.00093(7) -0.00021(7) C1 0.0152(6) 0.0189(7) 0.0130(6) 0.0009(5) 0.0027(5) -0.0013(5) C2 0.0174(6) 0.0197(7) 0.0122(6) -0.0028(5) 0.0026(5) -0.0005(6) C3 0.0199(7) 0.0183(7) 0.0166(6) -0.0017(6) 0.0058(6) 0.0021(6) C4 0.0132(6) 0.0234(8) 0.0165(6) 0.0013(6) 0.0030(5) 0.0037(6) C5 0.0122(6) 0.0212(7) 0.0163(6) -0.0002(5) 0.0020(5) -0.0019(5) C6 0.0139(6) 0.0181(7) 0.0182(7) -0.0041(5) 0.0011(5) 0.0032(5) C7 0.0115(6) 0.0247(7) 0.0190(7) -0.0052(6) 0.0013(5) 0.0009(6) C8 0.0161(7) 0.0223(7) 0.0195(7) -0.0036(6) 0.0057(6) -0.0023(6) C9 0.0183(7) 0.0236(7) 0.0149(6) -0.0024(6) 0.0043(5) 0.0017(6) C10 0.0158(7) 0.0203(7) 0.0163(7) -0.0065(6) 0.0015(5) 0.0012(6) C11 0.0181(7) 0.0196(7) 0.0182(7) 0.0026(6) -0.0017(5) -0.0011(6) C12 0.0218(7) 0.0177(7) 0.0221(7) -0.0005(6) -0.0021(6) 0.0022(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C1 1.9817(14) . ? Fe1 C6 1.9845(14) . ? Fe1 C5 2.0193(14) . ? Fe1 C7 2.0257(15) . ? Fe1 C10 2.0342(14) . ? Fe1 C2 2.0355(14) . ? Fe1 C4 2.0659(14) . ? Fe1 C8 2.0665(14) . ? Fe1 C9 2.0760(14) . ? Fe1 C3 2.0777(14) . ? C1 C2 1.438(2) . ? C1 C5 1.4384(19) . ? C1 C11 1.518(2) . ? C2 C3 1.428(2) . ? C2 H2 1.0000 . ? C3 C4 1.426(2) . ? C3 H3 1.0000 . ? C4 C5 1.430(2) . ? C4 H4 1.0000 . ? C5 H5 1.0000 . ? C6 C7 1.434(2) . ? C6 C10 1.435(2) . ? C6 C12 1.526(2) . ? C7 C8 1.438(2) . ? C7 H7 1.0000 . ? C8 C9 1.428(2) . ? C8 H8 1.0000 . ? C9 C10 1.429(2) . ? C9 H9 1.0000 . ? C10 H10 1.0000 . ? C11 C12 1.550(2) . ? C11 D11A 0.9900 . ? C11 D11B 0.9900 . ? C12 D12A 0.9900 . ? C12 D12B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C6 87.73(6) . . ? C1 Fe1 C5 42.13(6) . . ? C6 Fe1 C5 103.97(6) . . ? C1 Fe1 C7 104.59(6) . . ? C6 Fe1 C7 41.89(6) . . ? C5 Fe1 C7 139.72(6) . . ? C1 Fe1 C10 112.45(6) . . ? C6 Fe1 C10 41.82(6) . . ? C5 Fe1 C10 99.65(6) . . ? C7 Fe1 C10 69.31(6) . . ? C1 Fe1 C2 41.91(6) . . ? C6 Fe1 C2 113.27(6) . . ? C5 Fe1 C2 69.47(6) . . ? C7 Fe1 C2 101.32(6) . . ? C10 Fe1 C2 151.39(6) . . ? C1 Fe1 C4 70.16(6) . . ? C6 Fe1 C4 143.86(6) . . ? C5 Fe1 C4 40.95(6) . . ? C7 Fe1 C4 169.44(6) . . ? C10 Fe1 C4 120.98(6) . . ? C2 Fe1 C4 68.55(6) . . ? C1 Fe1 C8 144.85(6) . . ? C6 Fe1 C8 70.05(6) . . ? C5 Fe1 C8 167.51(6) . . ? C7 Fe1 C8 41.12(6) . . ? C10 Fe1 C8 68.45(6) . . ? C2 Fe1 C8 122.80(6) . . ? C4 Fe1 C8 141.74(6) . . ? C1 Fe1 C9 153.11(6) . . ? C6 Fe1 C9 69.95(6) . . ? C5 Fe1 C9 127.75(6) . . ? C7 Fe1 C9 68.86(6) . . ? C10 Fe1 C9 40.67(6) . . ? C2 Fe1 C9 162.20(6) . . ? C4 Fe1 C9 120.03(6) . . ? C8 Fe1 C9 40.32(6) . . ? C1 Fe1 C3 69.88(6) . . ? C6 Fe1 C3 153.82(6) . . ? C5 Fe1 C3 68.63(6) . . ? C7 Fe1 C3 129.73(6) . . ? C10 Fe1 C3 160.54(6) . . ? C2 Fe1 C3 40.62(6) . . ? C4 Fe1 C3 40.25(6) . . ? C8 Fe1 C3 121.60(6) . . ? C9 Fe1 C3 135.02(6) . . ? C2 C1 C5 106.89(12) . . ? C2 C1 C11 124.32(13) . . ? C5 C1 C11 126.85(13) . . ? C2 C1 Fe1 71.05(8) . . ? C5 C1 Fe1 70.33(8) . . ? C11 C1 Fe1 111.43(9) . . ? C3 C2 C1 108.52(12) . . ? C3 C2 Fe1 71.27(8) . . ? C1 C2 Fe1 67.04(7) . . ? C3 C2 H2 125.7 . . ? C1 C2 H2 125.7 . . ? Fe1 C2 H2 125.7 . . ? C4 C3 C2 108.06(13) . . ? C4 C3 Fe1 69.43(8) . . ? C2 C3 Fe1 68.10(8) . . ? C4 C3 H3 125.9 . . ? C2 C3 H3 125.9 . . ? Fe1 C3 H3 125.9 . . ? C3 C4 C5 108.00(12) . . ? C3 C4 Fe1 70.32(8) . . ? C5 C4 Fe1 67.77(8) . . ? C3 C4 H4 126.0 . . ? C5 C4 H4 126.0 . . ? Fe1 C4 H4 126.0 . . ? C4 C5 C1 108.48(12) . . ? C4 C5 Fe1 71.28(8) . . ? C1 C5 Fe1 67.54(8) . . ? C4 C5 H5 125.8 . . ? C1 C5 H5 125.8 . . ? Fe1 C5 H5 125.8 . . ? C7 C6 C10 107.16(13) . . ? C7 C6 C12 127.28(13) . . ? C10 C6 C12 123.46(13) . . ? C7 C6 Fe1 70.59(8) . . ? C10 C6 Fe1 70.94(8) . . ? C12 C6 Fe1 110.87(10) . . ? C6 C7 C8 108.18(13) . . ? C6 C7 Fe1 67.52(8) . . ? C8 C7 Fe1 70.96(8) . . ? C6 C7 H7 125.9 . . ? C8 C7 H7 125.9 . . ? Fe1 C7 H7 125.9 . . ? C9 C8 C7 108.10(13) . . ? C9 C8 Fe1 70.20(8) . . ? C7 C8 Fe1 67.92(8) . . ? C9 C8 H8 125.9 . . ? C7 C8 H8 125.9 . . ? Fe1 C8 H8 125.9 . . ? C8 C9 C10 107.71(13) . . ? C8 C9 Fe1 69.48(8) . . ? C10 C9 Fe1 68.09(8) . . ? C8 C9 H9 126.1 . . ? C10 C9 H9 126.1 . . ? Fe1 C9 H9 126.1 . . ? C9 C10 C6 108.80(13) . . ? C9 C10 Fe1 71.24(8) . . ? C6 C10 Fe1 67.23(8) . . ? C9 C10 H10 125.6 . . ? C6 C10 H10 125.6 . . ? Fe1 C10 H10 125.6 . . ? C1 C11 C12 110.68(12) . . ? C1 C11 D11A 109.5 . . ? C12 C11 D11A 109.5 . . ? C1 C11 D11B 109.5 . . ? C12 C11 D11B 109.5 . . ? D11A C11 D11B 108.1 . . ? C6 C12 C11 111.13(12) . . ? C6 C12 D12A 109.4 . . ? C11 C12 D12A 109.4 . . ? C6 C12 D12B 109.4 . . ? C11 C12 D12B 109.4 . . ? D12A C12 D12B 108.0 . . ? 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 C6 Fe1 C1 C2 -129.50(9) . . . . ? C5 Fe1 C1 C2 116.68(12) . . . . ? C7 Fe1 C1 C2 -90.77(9) . . . . ? C10 Fe1 C1 C2 -164.07(8) . . . . ? C4 Fe1 C1 C2 79.63(9) . . . . ? C8 Fe1 C1 C2 -80.01(12) . . . . ? C9 Fe1 C1 C2 -162.67(12) . . . . ? C3 Fe1 C1 C2 36.68(8) . . . . ? C6 Fe1 C1 C5 113.83(9) . . . . ? C7 Fe1 C1 C5 152.55(8) . . . . ? C10 Fe1 C1 C5 79.25(9) . . . . ? C2 Fe1 C1 C5 -116.68(11) . . . . ? C4 Fe1 C1 C5 -37.05(8) . . . . ? C8 Fe1 C1 C5 163.31(10) . . . . ? C9 Fe1 C1 C5 80.65(15) . . . . ? C3 Fe1 C1 C5 -80.00(9) . . . . ? C6 Fe1 C1 C11 -9.13(10) . . . . ? C5 Fe1 C1 C11 -122.95(13) . . . . ? C7 Fe1 C1 C11 29.59(11) . . . . ? C10 Fe1 C1 C11 -43.71(11) . . . . ? C2 Fe1 C1 C11 120.37(13) . . . . ? C4 Fe1 C1 C11 -160.00(11) . . . . ? C8 Fe1 C1 C11 40.36(15) . . . . ? C9 Fe1 C1 C11 -42.31(18) . . . . ? C3 Fe1 C1 C11 157.04(11) . . . . ? C5 C1 C2 C3 2.20(15) . . . . ? C11 C1 C2 C3 -162.86(13) . . . . ? Fe1 C1 C2 C3 -59.36(10) . . . . ? C5 C1 C2 Fe1 61.56(9) . . . . ? C11 C1 C2 Fe1 -103.50(13) . . . . ? C1 Fe1 C2 C3 120.52(12) . . . . ? C6 Fe1 C2 C3 177.59(8) . . . . ? C5 Fe1 C2 C3 80.73(9) . . . . ? C7 Fe1 C2 C3 -140.17(9) . . . . ? C10 Fe1 C2 C3 152.50(12) . . . . ? C4 Fe1 C2 C3 36.73(8) . . . . ? C8 Fe1 C2 C3 -101.89(10) . . . . ? C9 Fe1 C2 C3 -85.6(2) . . . . ? C6 Fe1 C2 C1 57.07(9) . . . . ? C5 Fe1 C2 C1 -39.79(8) . . . . ? C7 Fe1 C2 C1 99.31(9) . . . . ? C10 Fe1 C2 C1 31.98(16) . . . . ? C4 Fe1 C2 C1 -83.79(9) . . . . ? C8 Fe1 C2 C1 137.58(9) . . . . ? C9 Fe1 C2 C1 153.87(17) . . . . ? C3 Fe1 C2 C1 -120.52(12) . . . . ? C1 C2 C3 C4 -1.26(15) . . . . ? Fe1 C2 C3 C4 -58.04(10) . . . . ? C1 C2 C3 Fe1 56.78(9) . . . . ? C1 Fe1 C3 C4 82.72(9) . . . . ? C6 Fe1 C3 C4 115.49(14) . . . . ? C5 Fe1 C3 C4 37.54(8) . . . . ? C7 Fe1 C3 C4 175.27(9) . . . . ? C10 Fe1 C3 C4 -17.9(2) . . . . ? C2 Fe1 C3 C4 120.51(12) . . . . ? C8 Fe1 C3 C4 -134.43(9) . . . . ? C9 Fe1 C3 C4 -85.04(11) . . . . ? C1 Fe1 C3 C2 -37.79(8) . . . . ? C6 Fe1 C3 C2 -5.02(17) . . . . ? C5 Fe1 C3 C2 -82.98(9) . . . . ? C7 Fe1 C3 C2 54.75(11) . . . . ? C10 Fe1 C3 C2 -138.41(17) . . . . ? C4 Fe1 C3 C2 -120.51(12) . . . . ? C8 Fe1 C3 C2 105.06(9) . . . . ? C9 Fe1 C3 C2 154.45(9) . . . . ? C2 C3 C4 C5 -0.19(16) . . . . ? Fe1 C3 C4 C5 -57.41(10) . . . . ? C2 C3 C4 Fe1 57.22(10) . . . . ? C1 Fe1 C4 C3 -81.97(9) . . . . ? C6 Fe1 C4 C3 -137.52(10) . . . . ? C5 Fe1 C4 C3 -120.04(12) . . . . ? C7 Fe1 C4 C3 -20.3(4) . . . . ? C10 Fe1 C4 C3 173.14(8) . . . . ? C2 Fe1 C4 C3 -37.06(8) . . . . ? C8 Fe1 C4 C3 79.16(12) . . . . ? C9 Fe1 C4 C3 125.58(9) . . . . ? C1 Fe1 C4 C5 38.07(8) . . . . ? C6 Fe1 C4 C5 -17.48(14) . . . . ? C7 Fe1 C4 C5 99.8(3) . . . . ? C10 Fe1 C4 C5 -66.82(10) . . . . ? C2 Fe1 C4 C5 82.98(9) . . . . ? C8 Fe1 C4 C5 -160.80(9) . . . . ? C9 Fe1 C4 C5 -114.38(9) . . . . ? C3 Fe1 C4 C5 120.04(12) . . . . ? C3 C4 C5 C1 1.57(16) . . . . ? Fe1 C4 C5 C1 -57.42(9) . . . . ? C3 C4 C5 Fe1 58.98(10) . . . . ? C2 C1 C5 C4 -2.32(15) . . . . ? C11 C1 C5 C4 162.25(13) . . . . ? Fe1 C1 C5 C4 59.71(10) . . . . ? C2 C1 C5 Fe1 -62.03(9) . . . . ? C11 C1 C5 Fe1 102.54(14) . . . . ? C1 Fe1 C5 C4 -120.15(12) . . . . ? C6 Fe1 C5 C4 169.48(8) . . . . ? C7 Fe1 C5 C4 -163.78(9) . . . . ? C10 Fe1 C5 C4 126.93(8) . . . . ? C2 Fe1 C5 C4 -80.55(9) . . . . ? C8 Fe1 C5 C4 109.7(3) . . . . ? C9 Fe1 C5 C4 94.21(10) . . . . ? C3 Fe1 C5 C4 -36.92(8) . . . . ? C6 Fe1 C5 C1 -70.37(9) . . . . ? C7 Fe1 C5 C1 -43.64(12) . . . . ? C10 Fe1 C5 C1 -112.93(9) . . . . ? C2 Fe1 C5 C1 39.59(8) . . . . ? C4 Fe1 C5 C1 120.15(12) . . . . ? C8 Fe1 C5 C1 -130.2(3) . . . . ? C9 Fe1 C5 C1 -145.65(8) . . . . ? C3 Fe1 C5 C1 83.23(9) . . . . ? C1 Fe1 C6 C7 114.95(9) . . . . ? C5 Fe1 C6 C7 154.17(8) . . . . ? C10 Fe1 C6 C7 -116.91(12) . . . . ? C2 Fe1 C6 C7 80.82(9) . . . . ? C4 Fe1 C6 C7 165.88(10) . . . . ? C8 Fe1 C6 C7 -37.29(8) . . . . ? C9 Fe1 C6 C7 -80.32(9) . . . . ? C3 Fe1 C6 C7 84.38(15) . . . . ? C1 Fe1 C6 C10 -128.14(9) . . . . ? C5 Fe1 C6 C10 -88.91(9) . . . . ? C7 Fe1 C6 C10 116.91(12) . . . . ? C2 Fe1 C6 C10 -162.27(8) . . . . ? C4 Fe1 C6 C10 -77.21(12) . . . . ? C8 Fe1 C6 C10 79.62(9) . . . . ? C9 Fe1 C6 C10 36.59(8) . . . . ? C3 Fe1 C6 C10 -158.71(12) . . . . ? C1 Fe1 C6 C12 -8.62(10) . . . . ? C5 Fe1 C6 C12 30.60(11) . . . . ? C7 Fe1 C6 C12 -123.58(14) . . . . ? C10 Fe1 C6 C12 119.51(14) . . . . ? C2 Fe1 C6 C12 -42.76(12) . . . . ? C4 Fe1 C6 C12 42.31(15) . . . . ? C8 Fe1 C6 C12 -160.87(12) . . . . ? C9 Fe1 C6 C12 156.10(12) . . . . ? C3 Fe1 C6 C12 -39.20(19) . . . . ? C10 C6 C7 C8 -2.39(16) . . . . ? C12 C6 C7 C8 161.42(14) . . . . ? Fe1 C6 C7 C8 59.50(10) . . . . ? C10 C6 C7 Fe1 -61.90(9) . . . . ? C12 C6 C7 Fe1 101.91(14) . . . . ? C1 Fe1 C7 C6 -69.41(9) . . . . ? C5 Fe1 C7 C6 -40.84(12) . . . . ? C10 Fe1 C7 C6 39.47(8) . . . . ? C2 Fe1 C7 C6 -112.35(9) . . . . ? C4 Fe1 C7 C6 -128.3(3) . . . . ? C8 Fe1 C7 C6 120.00(12) . . . . ? C9 Fe1 C7 C6 83.14(9) . . . . ? C3 Fe1 C7 C6 -145.19(9) . . . . ? C1 Fe1 C7 C8 170.59(9) . . . . ? C6 Fe1 C7 C8 -120.00(12) . . . . ? C5 Fe1 C7 C8 -160.84(9) . . . . ? C10 Fe1 C7 C8 -80.53(9) . . . . ? C2 Fe1 C7 C8 127.65(9) . . . . ? C4 Fe1 C7 C8 111.7(3) . . . . ? C9 Fe1 C7 C8 -36.86(8) . . . . ? C3 Fe1 C7 C8 94.81(10) . . . . ? C6 C7 C8 C9 1.48(16) . . . . ? Fe1 C7 C8 C9 58.86(10) . . . . ? C6 C7 C8 Fe1 -57.38(10) . . . . ? C1 Fe1 C8 C9 -136.11(10) . . . . ? C6 Fe1 C8 C9 -82.19(9) . . . . ? C5 Fe1 C8 C9 -19.0(3) . . . . ? C7 Fe1 C8 C9 -120.15(13) . . . . ? C10 Fe1 C8 C9 -37.34(9) . . . . ? C2 Fe1 C8 C9 172.38(8) . . . . ? C4 Fe1 C8 C9 75.80(12) . . . . ? C3 Fe1 C8 C9 123.97(9) . . . . ? C1 Fe1 C8 C7 -15.96(14) . . . . ? C6 Fe1 C8 C7 37.96(9) . . . . ? C5 Fe1 C8 C7 101.1(3) . . . . ? C10 Fe1 C8 C7 82.81(9) . . . . ? C2 Fe1 C8 C7 -67.46(10) . . . . ? C4 Fe1 C8 C7 -164.05(9) . . . . ? C9 Fe1 C8 C7 120.15(13) . . . . ? C3 Fe1 C8 C7 -115.88(9) . . . . ? C7 C8 C9 C10 0.02(16) . . . . ? Fe1 C8 C9 C10 57.47(10) . . . . ? C7 C8 C9 Fe1 -57.45(10) . . . . ? C1 Fe1 C9 C8 118.05(14) . . . . ? C6 Fe1 C9 C8 82.45(10) . . . . ? C5 Fe1 C9 C8 174.88(9) . . . . ? C7 Fe1 C9 C8 37.57(9) . . . . ? C10 Fe1 C9 C8 120.04(13) . . . . ? C2 Fe1 C9 C8 -21.4(2) . . . . ? C4 Fe1 C9 C8 -136.10(9) . . . . ? C3 Fe1 C9 C8 -88.07(11) . . . . ? C1 Fe1 C9 C10 -1.98(17) . . . . ? C6 Fe1 C9 C10 -37.58(8) . . . . ? C5 Fe1 C9 C10 54.84(11) . . . . ? C7 Fe1 C9 C10 -82.47(9) . . . . ? C2 Fe1 C9 C10 -141.40(18) . . . . ? C4 Fe1 C9 C10 103.87(9) . . . . ? C8 Fe1 C9 C10 -120.04(13) . . . . ? C3 Fe1 C9 C10 151.90(9) . . . . ? C8 C9 C10 C6 -1.52(16) . . . . ? Fe1 C9 C10 C6 56.81(10) . . . . ? C8 C9 C10 Fe1 -58.34(10) . . . . ? C7 C6 C10 C9 2.42(16) . . . . ? C12 C6 C10 C9 -162.15(13) . . . . ? Fe1 C6 C10 C9 -59.25(10) . . . . ? C7 C6 C10 Fe1 61.67(10) . . . . ? C12 C6 C10 Fe1 -102.91(13) . . . . ? C1 Fe1 C10 C9 179.03(8) . . . . ? C6 Fe1 C10 C9 120.77(12) . . . . ? C5 Fe1 C10 C9 -139.02(9) . . . . ? C7 Fe1 C10 C9 81.25(9) . . . . ? C2 Fe1 C10 C9 156.53(12) . . . . ? C4 Fe1 C10 C9 -101.35(10) . . . . ? C8 Fe1 C10 C9 37.03(9) . . . . ? C3 Fe1 C10 C9 -87.96(19) . . . . ? C1 Fe1 C10 C6 58.26(9) . . . . ? C5 Fe1 C10 C6 100.20(9) . . . . ? C7 Fe1 C10 C6 -39.52(9) . . . . ? C2 Fe1 C10 C6 35.75(16) . . . . ? C4 Fe1 C10 C6 137.87(9) . . . . ? C8 Fe1 C10 C6 -83.75(9) . . . . ? C9 Fe1 C10 C6 -120.77(12) . . . . ? C3 Fe1 C10 C6 151.27(16) . . . . ? C2 C1 C11 C12 105.67(15) . . . . ? C5 C1 C11 C12 -56.37(18) . . . . ? Fe1 C1 C11 C12 24.56(14) . . . . ? C7 C6 C12 C11 -56.76(19) . . . . ? C10 C6 C12 C11 104.61(16) . . . . ? Fe1 C6 C12 C11 24.22(15) . . . . ? C1 C11 C12 C6 -31.69(16) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.320 _refine_diff_density_min -0.328 _refine_diff_density_rms 0.052