# Supplementary Material (ESI) for Chemical Society Reviews # This journal is © The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 0182 _audit_creation_date '1 April 2006' _audit_creation_method 'SHELXL plus manual editing' _publ_contact_author_name 'K. Peter C. Vollhardt' _publ_contact_author_address ; UC Berkeley, Department of Chemistry, Berkeley, CA 94720-1460, USA ; _publ_contact_author_email kpcv@uclink.berkeley.edu _publ_contact_author_fax ++1-510-643-5208 _publ_contact_author_phone ++1-510-642-0286 _publ_requested_journal 'Chemical Communications' _publ_section_title ; Hexaferrocenylbenzene ; loop_ _publ_author_name 'Peter Vollhardt' 'Andrew D. Bond' 'Philip W. Leonard' 'Ulrich J. Lorenz' 'Tatiana V. Timofeeva' 'Glenn D. Whitener' 'Andrey A. Yakovenko' 'Yong Yu' data_1a _database_code_depnum_ccdc_archive 'CCDC 603715' _chemical_name_systematic ; hexaferrocenylbenzene, benzene solvate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H54 Fe6, C6 H6' _chemical_formula_sum 'C72 H60 Fe6' _chemical_formula_weight 1260.30 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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.8230(12) _cell_length_b 11.4629(3) _cell_length_c 22.8543(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.923(1) _cell_angle_gamma 90.00 _cell_volume 10431.3(5) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5968 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 24.37 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5184 _exptl_absorpt_coefficient_mu 1.672 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6337 _exptl_absorpt_correction_T_max 0.9673 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2003)' _exptl_special_details ; Residual peak lies in the solvent region, between two benzene molecules. Its lies too close to the benzene molecules - it cannot be a physically reasonable atom. ; _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 SMART APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_standards_number 0 _diffrn_reflns_number 55285 _diffrn_reflns_av_R_equivalents 0.0902 _diffrn_reflns_av_sigmaI/netI 0.0609 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.53 _diffrn_reflns_theta_max 25.03 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.998 _reflns_number_total 9210 _reflns_number_gt 6409 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINTPLUS v. 6.2 (Bruker, 2001)' _computing_data_reduction 'SAINTPLUS v. 6.2 (Bruker, 2001)' _computing_structure_solution 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_molecular_graphics 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_publication_material 'SHELXTL v.6.10 (Sheldrick, 2000)' _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^)+(0.0459P)^2^+25.3223P] 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 9210 _refine_ls_number_parameters 703 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0765 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.1038 _refine_ls_wR_factor_gt 0.0903 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 3.838 _refine_diff_density_min -0.497 _refine_diff_density_rms 0.098 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 0.650589(16) 0.52303(5) 0.57141(3) 0.01888(16) Uani 1 1 d . . . Fe2 Fe 0.727591(15) 0.66081(5) 0.76623(3) 0.01597(15) Uani 1 1 d . . . Fe3 Fe 0.581241(16) 0.68004(5) 0.81307(3) 0.01802(16) Uani 1 1 d . . . Fe4 Fe 0.620763(15) 1.14818(5) 0.79413(3) 0.01416(15) Uani 1 1 d . . . Fe5 Fe 0.555028(15) 0.96264(5) 0.58193(3) 0.01555(15) Uani 1 1 d . . . Fe6 Fe 0.691063(15) 1.00014(5) 0.52443(3) 0.01430(14) Uani 1 1 d . . . C1 C 0.66012(10) 0.7431(3) 0.65626(18) 0.0128(9) Uani 1 1 d . . . C2 C 0.65325(10) 0.7491(3) 0.71664(17) 0.0110(8) Uani 1 1 d . . . C3 C 0.62974(10) 0.8339(3) 0.73680(17) 0.0125(9) Uani 1 1 d . . . C4 C 0.61944(10) 0.9252(3) 0.69937(17) 0.0111(9) Uani 1 1 d . . . C5 C 0.62634(10) 0.9189(3) 0.63820(17) 0.0117(9) Uani 1 1 d . . . C6 C 0.64974(10) 0.8353(3) 0.61862(16) 0.0115(9) Uani 1 1 d . . . C7 C 0.67412(10) 0.6313(3) 0.63312(18) 0.0148(9) Uani 1 1 d . . . C8 C 0.66394(11) 0.5220(3) 0.65706(18) 0.0180(10) Uani 1 1 d . . . H8A H 0.6481 0.5122 0.6902 0.022 Uiso 1 1 calc R . . C9 C 0.68003(11) 0.4297(4) 0.62758(19) 0.0206(10) Uani 1 1 d . . . H9A H 0.6779 0.3446 0.6365 0.025 Uiso 1 1 calc R . . C10 C 0.69979(11) 0.4798(4) 0.5830(2) 0.0230(10) Uani 1 1 d . . . H10A H 0.7139 0.4360 0.5545 0.028 Uiso 1 1 calc R . . C11 C 0.69573(11) 0.6036(4) 0.58523(19) 0.0179(10) Uani 1 1 d . . . H11A H 0.7064 0.6612 0.5584 0.021 Uiso 1 1 calc R . . C12 C 0.61131(15) 0.6070(4) 0.5325(3) 0.0469(17) Uani 1 1 d . . . H12A H 0.6053 0.6907 0.5387 0.056 Uiso 1 1 calc R . . C13 C 0.59961(13) 0.5105(5) 0.5672(3) 0.0401(14) Uani 1 1 d . . . H13A H 0.5837 0.5140 0.6006 0.048 Uiso 1 1 calc R . . C14 C 0.61466(13) 0.4084(4) 0.5430(2) 0.0314(12) Uani 1 1 d . . . H14A H 0.6116 0.3266 0.5572 0.038 Uiso 1 1 calc R . . C15 C 0.63475(14) 0.4433(4) 0.4957(2) 0.0348(13) Uani 1 1 d . . . H15A H 0.6486 0.3903 0.4711 0.042 Uiso 1 1 calc R . . C16 C 0.63263(16) 0.5656(5) 0.4896(3) 0.0447(16) Uani 1 1 d . . . H16A H 0.6445 0.6139 0.4600 0.054 Uiso 1 1 calc R . . C17 C 0.67586(10) 0.6949(4) 0.76264(18) 0.0147(9) Uani 1 1 d . . . C18 C 0.68267(10) 0.5791(4) 0.78394(19) 0.0182(10) Uani 1 1 d . . . H18A H 0.6744 0.5050 0.7656 0.022 Uiso 1 1 calc R . . C19 C 0.70314(11) 0.5875(4) 0.8352(2) 0.0237(11) Uani 1 1 d . . . H19A H 0.7115 0.5202 0.8592 0.028 Uiso 1 1 calc R . . C20 C 0.71048(11) 0.7074(4) 0.84608(19) 0.0230(11) Uani 1 1 d . . . H20A H 0.7242 0.7395 0.8794 0.028 Uiso 1 1 calc R . . C21 C 0.69385(10) 0.7730(4) 0.80092(18) 0.0175(10) Uani 1 1 d . . . H21A H 0.6945 0.8599 0.7969 0.021 Uiso 1 1 calc R . . C22 C 0.74977(11) 0.6848(4) 0.68681(19) 0.0204(10) Uani 1 1 d . . . H22A H 0.7381 0.7110 0.6500 0.025 Uiso 1 1 calc R . . C23 C 0.75363(11) 0.5668(4) 0.70550(19) 0.0197(10) Uani 1 1 d . . . H23A H 0.7454 0.4960 0.6842 0.024 Uiso 1 1 calc R . . C24 C 0.77128(11) 0.5683(4) 0.75961(19) 0.0199(10) Uani 1 1 d . . . H24A H 0.7779 0.4986 0.7835 0.024 Uiso 1 1 calc R . . C25 C 0.77799(11) 0.6870(4) 0.7740(2) 0.0242(11) Uani 1 1 d . . . H25A H 0.7901 0.7150 0.8100 0.029 Uiso 1 1 calc R . . C26 C 0.76493(11) 0.7582(4) 0.7291(2) 0.0237(11) Uani 1 1 d . . . H26A H 0.7660 0.8453 0.7275 0.028 Uiso 1 1 calc R . . C27 C 0.61252(10) 0.8196(3) 0.79408(18) 0.0137(9) Uani 1 1 d . . . C28 C 0.57838(10) 0.8551(3) 0.80143(19) 0.0166(9) Uani 1 1 d . . . H28A H 0.5642 0.8954 0.7711 0.020 Uiso 1 1 calc R . . C29 C 0.56786(11) 0.8245(4) 0.85837(19) 0.0210(10) Uani 1 1 d . . . H29A H 0.5453 0.8403 0.8752 0.025 Uiso 1 1 calc R . . C30 C 0.59495(11) 0.7672(4) 0.88703(19) 0.0215(10) Uani 1 1 d . . . H30A H 0.5948 0.7349 0.9277 0.026 Uiso 1 1 calc R . . C31 C 0.62219(11) 0.7618(4) 0.84804(18) 0.0192(10) Uani 1 1 d . . . H31A H 0.6445 0.7247 0.8565 0.023 Uiso 1 1 calc R . . C32 C 0.58060(14) 0.5664(4) 0.7449(3) 0.0408(15) Uani 1 1 d . . . H32A H 0.5922 0.5772 0.7068 0.049 Uiso 1 1 calc R . . C33 C 0.59441(14) 0.5132(4) 0.7956(3) 0.0437(15) Uani 1 1 d . . . H33A H 0.6175 0.4798 0.7995 0.052 Uiso 1 1 calc R . . C34 C 0.56993(14) 0.5147(4) 0.8397(3) 0.0405(14) Uani 1 1 d . . . H34A H 0.5726 0.4830 0.8803 0.049 Uiso 1 1 calc R . . C35 C 0.54076(13) 0.5701(4) 0.8157(2) 0.0335(13) Uani 1 1 d . . . H35A H 0.5194 0.5851 0.8369 0.040 Uiso 1 1 calc R . . C36 C 0.54731(14) 0.6022(5) 0.7576(2) 0.0403(14) Uani 1 1 d . . . H36A H 0.5314 0.6431 0.7302 0.048 Uiso 1 1 calc R . . C37 C 0.60986(10) 1.0456(3) 0.72017(17) 0.0121(9) Uani 1 1 d . . . C38 C 0.63344(11) 1.1363(3) 0.70829(18) 0.0162(9) Uani 1 1 d . . . H38A H 0.6567 1.1239 0.6937 0.019 Uiso 1 1 calc R . . C39 C 0.61880(11) 1.2465(4) 0.71985(18) 0.0177(10) Uani 1 1 d . . . H39A H 0.6295 1.3245 0.7141 0.021 Uiso 1 1 calc R . . C40 C 0.58603(11) 1.2256(4) 0.74099(18) 0.0184(10) Uani 1 1 d . . . H40A H 0.5696 1.2867 0.7530 0.022 Uiso 1 1 calc R . . C41 C 0.58055(11) 1.1027(4) 0.74213(17) 0.0150(9) Uani 1 1 d . . . H41A H 0.5597 1.0630 0.7556 0.018 Uiso 1 1 calc R . . C42 C 0.63856(14) 1.0523(4) 0.8636(2) 0.0316(13) Uani 1 1 d . . . H42A H 0.6408 0.9654 0.8647 0.038 Uiso 1 1 calc R . . C43 C 0.66308(12) 1.1303(5) 0.8453(2) 0.0320(13) Uani 1 1 d . . . H43A H 0.6859 1.1089 0.8311 0.038 Uiso 1 1 calc R . . C44 C 0.65039(13) 1.2432(4) 0.84986(19) 0.0293(12) Uani 1 1 d . . . H44A H 0.6626 1.3168 0.8400 0.035 Uiso 1 1 calc R . . C45 C 0.61738(13) 1.2354(4) 0.87111(19) 0.0300(12) Uani 1 1 d . . . H45A H 0.6021 1.3023 0.8794 0.036 Uiso 1 1 calc R . . C46 C 0.61006(13) 1.1160(5) 0.8792(2) 0.0330(13) Uani 1 1 d . . . H46A H 0.5886 1.0831 0.8942 0.040 Uiso 1 1 calc R . . C47 C 0.60640(10) 0.9874(3) 0.59405(17) 0.0130(9) Uani 1 1 d . . . C48 C 0.59830(10) 0.9432(4) 0.53689(18) 0.0163(9) Uani 1 1 d . . . H48A H 0.6067 0.8681 0.5203 0.020 Uiso 1 1 calc R . . C49 C 0.57660(10) 1.0221(4) 0.50753(18) 0.0177(9) Uani 1 1 d . . . H49A H 0.5673 1.0128 0.4669 0.021 Uiso 1 1 calc R . . C50 C 0.57023(11) 1.1161(4) 0.54556(18) 0.0189(10) Uani 1 1 d . . . H50A H 0.5556 1.1849 0.5366 0.023 Uiso 1 1 calc R . . C51 C 0.58806(10) 1.0955(3) 0.59892(18) 0.0150(9) Uani 1 1 d . . . H51A H 0.5879 1.1473 0.6341 0.018 Uiso 1 1 calc R . . C52 C 0.53892(12) 0.8508(5) 0.6451(2) 0.0328(13) Uani 1 1 d . . . H52A H 0.5531 0.8158 0.6770 0.039 Uiso 1 1 calc R . . C53 C 0.53283(12) 0.8017(4) 0.5887(2) 0.0298(12) Uani 1 1 d . . . H53A H 0.5422 0.7264 0.5740 0.036 Uiso 1 1 calc R . . C54 C 0.51162(11) 0.8787(4) 0.5568(2) 0.0226(10) Uani 1 1 d . . . H54A H 0.5033 0.8674 0.5157 0.027 Uiso 1 1 calc R . . C55 C 0.50444(11) 0.9749(4) 0.5935(2) 0.0262(11) Uani 1 1 d . . . H55A H 0.4900 1.0433 0.5828 0.031 Uiso 1 1 calc R . . C56 C 0.52108(12) 0.9573(5) 0.6481(2) 0.0305(12) Uani 1 1 d . . . H56A H 0.5205 1.0110 0.6825 0.037 Uiso 1 1 calc R . . C57 C 0.67252(10) 0.8537(3) 0.56723(17) 0.0123(9) Uani 1 1 d . . . C58 C 0.67077(10) 0.8394(3) 0.50514(18) 0.0143(9) Uani 1 1 d . . . H58A H 0.6498 0.8255 0.4816 0.017 Uiso 1 1 calc R . . C59 C 0.70376(11) 0.8494(4) 0.48213(19) 0.0187(10) Uani 1 1 d . . . H59A H 0.7098 0.8427 0.4400 0.022 Uiso 1 1 calc R . . C60 C 0.72652(11) 0.8726(4) 0.52924(19) 0.0180(10) Uani 1 1 d . . . H60A H 0.7514 0.8835 0.5264 0.022 Uiso 1 1 calc R . . C61 C 0.70735(11) 0.8759(3) 0.58149(19) 0.0168(9) Uani 1 1 d . . . H61A H 0.7166 0.8910 0.6217 0.020 Uiso 1 1 calc R . . C62 C 0.66968(11) 1.1504(3) 0.5550(2) 0.0218(10) Uani 1 1 d . . . H62A H 0.6546 1.1568 0.5894 0.026 Uiso 1 1 calc R . . C63 C 0.65934(12) 1.1303(4) 0.4961(2) 0.0249(11) Uani 1 1 d . . . H63A H 0.6357 1.1200 0.4817 0.030 Uiso 1 1 calc R . . C64 C 0.68860(12) 1.1267(4) 0.4615(2) 0.0274(11) Uani 1 1 d . . . H64A H 0.6891 1.1134 0.4183 0.033 Uiso 1 1 calc R . . C65 C 0.71695(12) 1.1445(4) 0.4988(2) 0.0235(11) Uani 1 1 d . . . H65A H 0.7409 1.1465 0.4865 0.028 Uiso 1 1 calc R . . C66 C 0.70531(11) 1.1595(4) 0.5565(2) 0.0231(10) Uani 1 1 d . . . H66A H 0.7196 1.1736 0.5922 0.028 Uiso 1 1 calc R . . C1S C 0.48123(17) 0.3945(6) 0.9270(3) 0.0596(18) Uani 1 1 d . . . H1S H 0.4656 0.4411 0.9476 0.072 Uiso 1 1 calc R . . C2S C 0.51062(16) 0.3613(5) 0.9530(3) 0.0515(16) Uani 1 1 d . . . H2S H 0.5160 0.3878 0.9914 0.062 Uiso 1 1 calc R . . C3S C 0.53211(15) 0.2915(5) 0.9249(3) 0.0439(15) Uani 1 1 d . . . H3S H 0.5522 0.2680 0.9445 0.053 Uiso 1 1 calc R . . C4S C 0.52594(16) 0.2531(6) 0.8690(3) 0.0525(16) Uani 1 1 d . . . H4S H 0.5415 0.2032 0.8501 0.063 Uiso 1 1 calc R . . C5S C 0.49668(17) 0.2881(6) 0.8404(3) 0.0621(19) Uani 1 1 d . . . H5S H 0.4921 0.2639 0.8013 0.074 Uiso 1 1 calc R . . C6S C 0.47424(16) 0.3590(5) 0.8696(3) 0.0562(17) Uani 1 1 d . . . H6S H 0.4541 0.3835 0.8505 0.067 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 0.0247(4) 0.0123(3) 0.0194(3) -0.0021(3) -0.0059(3) 0.0015(3) Fe2 0.0144(3) 0.0183(3) 0.0152(3) -0.0013(3) -0.0008(3) 0.0043(3) Fe3 0.0193(4) 0.0131(3) 0.0218(4) 0.0018(3) 0.0047(3) -0.0011(3) Fe4 0.0184(3) 0.0131(3) 0.0109(3) -0.0008(3) -0.0013(3) 0.0009(3) Fe5 0.0134(3) 0.0193(3) 0.0139(3) 0.0025(3) -0.0015(3) -0.0015(3) Fe6 0.0155(3) 0.0135(3) 0.0139(3) -0.0003(3) 0.0009(2) -0.0013(3) C1 0.010(2) 0.012(2) 0.017(2) -0.0011(17) -0.0002(17) -0.0011(16) C2 0.011(2) 0.0092(19) 0.013(2) -0.0016(16) -0.0009(17) -0.0002(16) C3 0.011(2) 0.014(2) 0.012(2) -0.0025(17) -0.0026(17) -0.0035(17) C4 0.008(2) 0.012(2) 0.013(2) -0.0003(17) 0.0003(17) -0.0002(16) C5 0.011(2) 0.010(2) 0.014(2) -0.0011(17) -0.0028(17) -0.0040(16) C6 0.011(2) 0.016(2) 0.007(2) 0.0000(17) -0.0027(16) -0.0027(17) C7 0.016(2) 0.012(2) 0.016(2) -0.0018(17) -0.0058(18) -0.0009(18) C8 0.028(3) 0.013(2) 0.012(2) 0.0001(18) -0.0020(19) 0.0017(19) C9 0.031(3) 0.013(2) 0.017(2) -0.0005(18) -0.009(2) 0.0038(19) C10 0.025(3) 0.020(2) 0.024(3) -0.010(2) -0.002(2) 0.008(2) C11 0.020(2) 0.019(2) 0.015(2) -0.0036(18) -0.0016(19) 0.0024(19) C12 0.044(4) 0.016(3) 0.080(5) -0.002(3) -0.042(3) 0.000(2) C13 0.020(3) 0.045(3) 0.054(4) -0.016(3) -0.009(3) 0.002(2) C14 0.033(3) 0.022(3) 0.039(3) -0.001(2) -0.017(2) -0.005(2) C15 0.052(4) 0.026(3) 0.026(3) -0.006(2) -0.016(3) -0.007(2) C16 0.067(4) 0.030(3) 0.036(3) 0.006(3) -0.033(3) -0.015(3) C17 0.014(2) 0.019(2) 0.011(2) -0.0021(18) 0.0048(17) 0.0029(18) C18 0.015(2) 0.019(2) 0.021(2) 0.0029(19) 0.0054(19) 0.0038(18) C19 0.021(3) 0.029(3) 0.021(3) 0.006(2) 0.002(2) 0.012(2) C20 0.018(2) 0.038(3) 0.013(2) -0.003(2) -0.0029(19) 0.011(2) C21 0.012(2) 0.023(2) 0.018(2) -0.0034(19) -0.0023(18) 0.0049(18) C22 0.016(2) 0.026(2) 0.019(2) 0.006(2) 0.0013(19) 0.002(2) C23 0.017(2) 0.022(2) 0.020(2) -0.0048(19) 0.0039(19) -0.0022(19) C24 0.016(2) 0.023(2) 0.020(2) 0.002(2) 0.0015(19) 0.0073(19) C25 0.016(2) 0.031(3) 0.025(3) -0.010(2) -0.002(2) 0.003(2) C26 0.020(3) 0.017(2) 0.034(3) -0.003(2) 0.004(2) 0.0012(19) C27 0.015(2) 0.011(2) 0.015(2) 0.0004(17) -0.0003(18) 0.0005(17) C28 0.016(2) 0.013(2) 0.020(2) 0.0029(18) 0.0044(18) 0.0005(18) C29 0.019(2) 0.021(2) 0.023(2) 0.002(2) 0.010(2) 0.0034(19) C30 0.025(3) 0.027(2) 0.013(2) 0.004(2) 0.0065(19) -0.002(2) C31 0.022(3) 0.018(2) 0.017(2) 0.0043(19) -0.0022(19) -0.0004(19) C32 0.047(4) 0.032(3) 0.044(3) -0.020(3) 0.016(3) -0.024(3) C33 0.040(3) 0.012(2) 0.079(5) -0.005(3) 0.019(3) -0.002(2) C34 0.039(3) 0.018(3) 0.064(4) 0.013(3) 0.012(3) -0.008(2) C35 0.031(3) 0.026(3) 0.044(3) 0.005(2) 0.010(3) -0.011(2) C36 0.042(3) 0.034(3) 0.045(4) -0.010(3) -0.002(3) -0.017(3) C37 0.016(2) 0.014(2) 0.006(2) 0.0009(16) -0.0024(17) 0.0015(17) C38 0.020(2) 0.016(2) 0.013(2) -0.0016(18) 0.0013(18) -0.0023(18) C39 0.026(3) 0.015(2) 0.012(2) 0.0011(18) 0.0004(19) -0.0046(19) C40 0.026(3) 0.013(2) 0.016(2) -0.0021(18) -0.0046(19) 0.0072(19) C41 0.017(2) 0.018(2) 0.010(2) 0.0009(17) -0.0015(18) 0.0032(18) C42 0.058(4) 0.018(2) 0.019(3) -0.002(2) -0.027(3) 0.004(2) C43 0.024(3) 0.058(4) 0.014(2) -0.010(2) -0.007(2) 0.010(3) C44 0.039(3) 0.033(3) 0.015(2) 0.003(2) -0.010(2) -0.016(2) C45 0.044(3) 0.035(3) 0.011(2) -0.013(2) -0.011(2) 0.021(2) C46 0.029(3) 0.056(4) 0.014(3) 0.005(2) -0.002(2) -0.013(3) C47 0.009(2) 0.014(2) 0.015(2) 0.0017(18) 0.0011(17) 0.0013(17) C48 0.014(2) 0.020(2) 0.015(2) -0.0007(18) 0.0003(18) 0.0016(18) C49 0.014(2) 0.028(2) 0.011(2) 0.0041(19) -0.0009(17) 0.0014(19) C50 0.019(2) 0.022(2) 0.016(2) 0.0074(19) 0.0012(19) 0.0009(19) C51 0.016(2) 0.013(2) 0.016(2) 0.0018(18) 0.0012(18) 0.0012(17) C52 0.022(3) 0.046(3) 0.030(3) 0.018(3) -0.011(2) -0.019(2) C53 0.024(3) 0.025(3) 0.041(3) 0.013(2) -0.002(2) -0.009(2) C54 0.019(2) 0.030(3) 0.019(2) 0.004(2) -0.004(2) -0.009(2) C55 0.014(2) 0.038(3) 0.027(3) 0.002(2) 0.005(2) -0.002(2) C56 0.022(3) 0.052(3) 0.018(3) -0.002(2) 0.006(2) -0.015(2) C57 0.015(2) 0.0070(19) 0.015(2) 0.0007(17) -0.0016(17) 0.0036(17) C58 0.019(2) 0.010(2) 0.014(2) -0.0020(17) -0.0008(18) 0.0011(18) C59 0.023(2) 0.019(2) 0.014(2) -0.0008(19) 0.0056(19) 0.0022(19) C60 0.014(2) 0.019(2) 0.021(2) -0.0009(19) 0.0049(19) 0.0033(18) C61 0.018(2) 0.015(2) 0.017(2) -0.0005(18) -0.0010(19) 0.0005(18) C62 0.024(3) 0.007(2) 0.034(3) 0.001(2) 0.007(2) 0.0004(19) C63 0.024(3) 0.015(2) 0.035(3) 0.008(2) -0.009(2) -0.002(2) C64 0.042(3) 0.019(2) 0.022(3) 0.004(2) 0.002(2) -0.008(2) C65 0.023(3) 0.017(2) 0.031(3) -0.001(2) 0.010(2) -0.004(2) C66 0.026(3) 0.014(2) 0.029(3) -0.002(2) -0.003(2) -0.003(2) C1S 0.053(4) 0.050(4) 0.076(5) 0.001(4) -0.006(4) 0.010(3) C2S 0.050(4) 0.052(4) 0.052(4) 0.005(3) -0.006(3) 0.005(3) C3S 0.043(4) 0.048(3) 0.041(4) 0.004(3) 0.004(3) -0.011(3) C4S 0.046(4) 0.055(4) 0.056(4) 0.006(3) 0.001(3) -0.001(3) C5S 0.058(5) 0.058(4) 0.070(5) 0.001(4) -0.007(4) -0.004(4) C6S 0.048(4) 0.051(4) 0.069(5) 0.000(4) -0.013(4) 0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. Centroids of the cyclopentadienyl rings: C7--C11 = C100: 0.6827 0.5332 0.6172 C12--C16 = C101: 0.6186 0.5069 0.5256 C17--C21 = C102: 0.6932 0.6684 0.8058 C22--C26 = C103: 0.7635 0.6530 0.7310 C27--C31 = C104: 0.5952 0.8057 0.8378 C32--C36 = C105: 0.5666 0.5533 0.7907 C37--C41 = C106: 0.6057 1.1514 0.7263 C42--C46 = C107: 0.6359 1.1554 0.8618 C47--C51 = C108: 0.5879 1.0328 0.5566 C52--C56 = C109: 0.5218 0.8927 0.6064 C56--C61 = C110: 0.6962 0.8582 0.5330 C61--C65 = C111: 0.6880 1.1423 0.5136 Fe---centroid distances: Fe1 C100 1.644 Fe1 C101 1.647 Fe2 C102 1.655 Fe2 C103 1.656 Fe3 C104 1.640 Fe3 C105 1.644 Fe4 C106 1.653 Fe4 C107 1.653 Fe5 C108 1.650 Fe5 C109 1.654 Fe6 C110 1.651 Fe6 C111 1.653 Centroid---Fe---centroid angles: C101 Fe1 C100 177.7 C103 Fe2 C102 176.0 C104 Fe3 C105 177.9 C106 Fe4 C107 175.8 C108 Fe5 C109 179.2 C110 Fe6 C111 176.7 Centroid---C(quat)---C(arom) angles: C100 C7 C1 172.7 C102 C17 C2 168.2 C104 C27 C3 173.4 C106 C37 C4 166.0 C108 C47 C5 173.7 C110 C57 C6 166.3 Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 32.2859 (0.0409) x + 6.5035 (0.0146) y + 2.9985 (0.0612) z = 28.1126 (0.0309) * 0.0009 (0.0019) C1 * -0.0009 (0.0020) C2 * 0.0008 (0.0019) C4 * -0.0008 (0.0019) C5 -0.1484 (0.0058) C3 0.1520 (0.0058) C6 Rms deviation of fitted atoms = 0.0009 30.6908 (0.0558) x + 0.5733 (0.0252) y + 14.2327 (0.0393) z = 30.0433 (0.0173) Angle to C1-C2-C4-C5 plane (with approximate esd) = 41.9(2) * 0.0188 (0.0026) C7 * -0.0155 (0.0027) C8 * 0.0060 (0.0027) C9 * 0.0060 (0.0028) C10 * -0.0153 (0.0027) C11 Rms deviation of fitted atoms = 0.0134 32.6550 (0.0477) x - 0.7398 (0.0251) y - 13.2976 (0.0389) z = 11.4272 (0.0666) Angle to C1-C2-C4-C5 plane (with approximate esd) = 56.9(2) * -0.0125 (0.0025) C17 * 0.0123 (0.0027) C18 * -0.0072 (0.0028) C19 * -0.0008 (0.0027) C20 * 0.0083 (0.0026) C21 Rms deviation of fitted atoms = 0.0093 12.8591 (0.0831) x + 10.0525 (0.0121) y + 8.0141 (0.0466) z = 22.4666 (0.0490) Angle to C1-C2-C4-C5 plane (with approximate esd) = 35.8(2) * 0.0130 (0.0026) C27 * -0.0102 (0.0027) C28 * 0.0033 (0.0028) C29 * 0.0050 (0.0028) C30 * -0.0112 (0.0027) C31 Rms deviation of fitted atoms = 0.0093 13.9675 (0.0781) x - 0.5450 (0.0236) y + 21.2429 (0.0177) z = 23.2616 (0.0454) Angle to C1-C2-C4-C5 plane (with approximate esd) = 66.9(2) * -0.0148 (0.0025) C37 * 0.0130 (0.0026) C38 * -0.0060 (0.0026) C39 * -0.0034 (0.0027) C40 * 0.0112 (0.0026) C41 Rms deviation of fitted atoms = 0.0106 31.5907 (0.0507) x + 5.6109 (0.0211) y - 8.5664 (0.0446) z = 19.6000 (0.0449) Angle to C1-C2-C4-C5 plane (with approximate esd) = 29.7(2) * 0.0079 (0.0025) C47 * -0.0064 (0.0026) C48 * 0.0023 (0.0026) C49 * 0.0028 (0.0026) C50 * -0.0066 (0.0025) C51 Rms deviation of fitted atoms = 0.0056 -5.6945 (0.0790) x + 11.2615 (0.0044) y - 2.6886 (0.0470) z = 4.2670 (0.0635) Angle to C1-C2-C4-C5 plane (with approximate esd) = 64.9(1) * -0.0084 (0.0025) C57 * 0.0084 (0.0025) C58 * -0.0051 (0.0026) C59 * -0.0002 (0.0026) C60 * 0.0053 (0.0025) C61 Rms deviation of fitted atoms = 0.0062 ; 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 C8 2.020(4) . ? Fe1 C12 2.030(5) . ? Fe1 C9 2.030(4) . ? Fe1 C10 2.034(5) . ? Fe1 C13 2.036(5) . ? Fe1 C11 2.041(4) . ? Fe1 C14 2.041(5) . ? Fe1 C15 2.047(5) . ? Fe1 C16 2.049(5) . ? Fe1 C7 2.089(4) . ? Fe2 C20 2.030(4) . ? Fe2 C21 2.030(4) . ? Fe2 C25 2.034(5) . ? Fe2 C24 2.045(4) . ? Fe2 C19 2.047(5) . ? Fe2 C22 2.050(4) . ? Fe2 C23 2.051(4) . ? Fe2 C26 2.054(5) . ? Fe2 C18 2.065(4) . ? Fe2 C17 2.097(4) . ? Fe3 C33 2.025(5) . ? Fe3 C28 2.028(4) . ? Fe3 C29 2.029(4) . ? Fe3 C32 2.031(5) . ? Fe3 C30 2.031(5) . ? Fe3 C31 2.033(4) . ? Fe3 C36 2.042(5) . ? Fe3 C34 2.043(5) . ? Fe3 C35 2.048(5) . ? Fe3 C27 2.078(4) . ? Fe4 C45 2.030(4) . ? Fe4 C40 2.030(4) . ? Fe4 C46 2.031(5) . ? Fe4 C44 2.038(5) . ? Fe4 C38 2.038(4) . ? Fe4 C39 2.038(4) . ? Fe4 C43 2.046(5) . ? Fe4 C41 2.046(4) . ? Fe4 C42 2.048(4) . ? Fe4 C37 2.098(4) . ? Fe5 C48 2.034(4) . ? Fe5 C49 2.035(4) . ? Fe5 C52 2.041(5) . ? Fe5 C55 2.041(4) . ? Fe5 C50 2.041(4) . ? Fe5 C56 2.045(5) . ? Fe5 C51 2.046(4) . ? Fe5 C54 2.052(4) . ? Fe5 C53 2.053(5) . ? Fe5 C47 2.079(4) . ? Fe6 C61 2.030(4) . ? Fe6 C60 2.034(4) . ? Fe6 C65 2.041(4) . ? Fe6 C64 2.044(5) . ? Fe6 C66 2.045(4) . ? Fe6 C59 2.047(4) . ? Fe6 C62 2.050(4) . ? Fe6 C63 2.053(4) . ? Fe6 C58 2.057(4) . ? Fe6 C57 2.084(4) . ? C1 C2 1.413(6) . ? C1 C6 1.419(5) . ? C1 C7 1.498(5) . ? C2 C3 1.431(5) . ? C2 C17 1.507(6) . ? C3 C4 1.409(5) . ? C3 C27 1.496(5) . ? C4 C5 1.431(5) . ? C4 C37 1.511(5) . ? C5 C6 1.415(5) . ? C5 C47 1.496(5) . ? C6 C57 1.510(5) . ? C7 C8 1.429(6) . ? C7 C11 1.439(6) . ? C8 C9 1.414(6) . ? C8 H8A 1.0000 . ? C9 C10 1.420(6) . ? C9 H9A 1.0000 . ? C10 C11 1.429(6) . ? C10 H10A 1.0000 . ? C11 H11A 1.0000 . ? C12 C16 1.390(8) . ? C12 C13 1.442(8) . ? C12 H12A 1.0000 . ? C13 C14 1.430(7) . ? C13 H13A 1.0000 . ? C14 C15 1.412(7) . ? C14 H14A 1.0000 . ? C15 C16 1.411(7) . ? C15 H15A 1.0000 . ? C16 H16A 1.0000 . ? C17 C21 1.436(6) . ? C17 C18 1.437(6) . ? C18 C19 1.420(6) . ? C18 H18A 1.0000 . ? C19 C20 1.426(7) . ? C19 H19A 1.0000 . ? C20 C21 1.431(6) . ? C20 H20A 1.0000 . ? C21 H21A 1.0000 . ? C22 C26 1.410(6) . ? C22 C23 1.425(6) . ? C22 H22A 1.0000 . ? C23 C24 1.413(6) . ? C23 H23A 1.0000 . ? C24 C25 1.425(6) . ? C24 H24A 1.0000 . ? C25 C26 1.405(6) . ? C25 H25A 1.0000 . ? C26 H26A 1.0000 . ? C27 C28 1.432(6) . ? C27 C31 1.447(6) . ? C28 C29 1.417(6) . ? C28 H28A 1.0000 . ? C29 C30 1.415(6) . ? C29 H29A 1.0000 . ? C30 C31 1.416(6) . ? C30 H30A 1.0000 . ? C31 H31A 1.0000 . ? C32 C33 1.412(8) . ? C32 C36 1.422(8) . ? C32 H32A 1.0000 . ? C33 C34 1.414(7) . ? C33 H33A 1.0000 . ? C34 C35 1.426(7) . ? C34 H34A 1.0000 . ? C35 C36 1.406(7) . ? C35 H35A 1.0000 . ? C36 H36A 1.0000 . ? C37 C38 1.430(6) . ? C37 C41 1.436(6) . ? C38 C39 1.418(6) . ? C38 H38A 1.0000 . ? C39 C40 1.419(6) . ? C39 H39A 1.0000 . ? C40 C41 1.426(6) . ? C40 H40A 1.0000 . ? C41 H41A 1.0000 . ? C42 C43 1.394(7) . ? C42 C46 1.401(7) . ? C42 H42A 1.0000 . ? C43 C44 1.394(7) . ? C43 H43A 1.0000 . ? C44 C45 1.412(7) . ? C44 H44A 1.0000 . ? C45 C46 1.412(7) . ? C45 H45A 1.0000 . ? C46 H46A 1.0000 . ? C47 C48 1.433(6) . ? C47 C51 1.444(5) . ? C48 C49 1.413(6) . ? C48 H48A 1.0000 . ? C49 C50 1.410(6) . ? C49 H49A 1.0000 . ? C50 C51 1.421(6) . ? C50 H50A 1.0000 . ? C51 H51A 1.0000 . ? C52 C56 1.414(7) . ? C52 C53 1.423(7) . ? C52 H52A 1.0000 . ? C53 C54 1.416(6) . ? C53 H53A 1.0000 . ? C54 C55 1.418(6) . ? C54 H54A 1.0000 . ? C55 C56 1.417(6) . ? C55 H55A 1.0000 . ? C56 H56A 1.0000 . ? C57 C58 1.429(6) . ? C57 C61 1.443(6) . ? C58 C59 1.427(6) . ? C58 H58A 1.0000 . ? C59 C60 1.421(6) . ? C59 H59A 1.0000 . ? C60 C61 1.428(6) . ? C60 H60A 1.0000 . ? C61 H61A 1.0000 . ? C62 C63 1.420(6) . ? C62 C66 1.423(6) . ? C62 H62A 1.0000 . ? C63 C64 1.420(7) . ? C63 H63A 1.0000 . ? C64 C65 1.419(7) . ? C64 H64A 1.0000 . ? C65 C66 1.416(6) . ? C65 H65A 1.0000 . ? C66 H66A 1.0000 . ? C1S C2S 1.358(8) . ? C1S C6S 1.398(9) . ? C1S H1S 0.9500 . ? C2S C3S 1.342(8) . ? C2S H2S 0.9500 . ? C3S C4S 1.372(8) . ? C3S H3S 0.9500 . ? C4S C5S 1.386(9) . ? C4S H4S 0.9500 . ? C5S C6S 1.387(9) . ? C5S H5S 0.9500 . ? C6S H6S 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 C8 Fe1 C12 128.1(2) . . ? C8 Fe1 C9 40.86(16) . . ? C12 Fe1 C9 163.8(2) . . ? C8 Fe1 C10 68.59(18) . . ? C12 Fe1 C10 155.0(2) . . ? C9 Fe1 C10 40.90(18) . . ? C8 Fe1 C13 107.0(2) . . ? C12 Fe1 C13 41.6(2) . . ? C9 Fe1 C13 123.9(2) . . ? C10 Fe1 C13 161.2(2) . . ? C8 Fe1 C11 68.62(17) . . ? C12 Fe1 C11 121.60(19) . . ? C9 Fe1 C11 69.04(18) . . ? C10 Fe1 C11 41.05(17) . . ? C13 Fe1 C11 156.13(19) . . ? C8 Fe1 C14 118.5(2) . . ? C12 Fe1 C14 68.6(2) . . ? C9 Fe1 C14 104.87(19) . . ? C10 Fe1 C14 123.58(19) . . ? C13 Fe1 C14 41.1(2) . . ? C11 Fe1 C14 162.10(19) . . ? C8 Fe1 C15 152.73(18) . . ? C12 Fe1 C15 67.4(2) . . ? C9 Fe1 C15 117.78(19) . . ? C10 Fe1 C15 106.5(2) . . ? C13 Fe1 C15 68.6(2) . . ? C11 Fe1 C15 126.3(2) . . ? C14 Fe1 C15 40.4(2) . . ? C8 Fe1 C16 165.4(2) . . ? C12 Fe1 C16 39.8(2) . . ? C9 Fe1 C16 153.1(2) . . ? C10 Fe1 C16 119.8(2) . . ? C13 Fe1 C16 68.9(3) . . ? C11 Fe1 C16 109.1(2) . . ? C14 Fe1 C16 68.3(2) . . ? C15 Fe1 C16 40.3(2) . . ? C8 Fe1 C7 40.65(16) . . ? C12 Fe1 C7 110.38(19) . . ? C9 Fe1 C7 68.78(16) . . ? C10 Fe1 C7 68.69(16) . . ? C13 Fe1 C7 120.68(19) . . ? C11 Fe1 C7 40.76(16) . . ? C14 Fe1 C7 154.41(19) . . ? C15 Fe1 C7 164.67(19) . . ? C16 Fe1 C7 128.35(18) . . ? C20 Fe2 C21 41.28(17) . . ? C20 Fe2 C25 103.15(19) . . ? C21 Fe2 C25 122.03(18) . . ? C20 Fe2 C24 120.08(18) . . ? C21 Fe2 C24 157.89(18) . . ? C25 Fe2 C24 40.88(17) . . ? C20 Fe2 C19 40.95(19) . . ? C21 Fe2 C19 68.49(18) . . ? C25 Fe2 C19 118.31(19) . . ? C24 Fe2 C19 105.06(18) . . ? C20 Fe2 C22 156.44(19) . . ? C21 Fe2 C22 123.93(17) . . ? C25 Fe2 C22 67.61(18) . . ? C24 Fe2 C22 67.96(17) . . ? C19 Fe2 C22 162.58(18) . . ? C20 Fe2 C23 157.98(18) . . ? C21 Fe2 C23 160.34(17) . . ? C25 Fe2 C23 68.16(18) . . ? C24 Fe2 C23 40.34(17) . . ? C19 Fe2 C23 123.87(18) . . ? C22 Fe2 C23 40.67(17) . . ? C20 Fe2 C26 118.98(19) . . ? C21 Fe2 C26 107.77(18) . . ? C25 Fe2 C26 40.20(18) . . ? C24 Fe2 C26 68.23(18) . . ? C19 Fe2 C26 153.92(19) . . ? C22 Fe2 C26 40.18(17) . . ? C23 Fe2 C26 68.20(17) . . ? C20 Fe2 C18 68.81(18) . . ? C21 Fe2 C18 68.28(17) . . ? C25 Fe2 C18 155.02(18) . . ? C24 Fe2 C18 121.33(17) . . ? C19 Fe2 C18 40.40(17) . . ? C22 Fe2 C18 128.41(18) . . ? C23 Fe2 C18 110.08(17) . . ? C26 Fe2 C18 164.29(18) . . ? C20 Fe2 C17 69.05(17) . . ? C21 Fe2 C17 40.67(16) . . ? C25 Fe2 C17 160.58(17) . . ? C24 Fe2 C17 158.42(17) . . ? C19 Fe2 C17 68.12(17) . . ? C22 Fe2 C17 112.18(17) . . ? C23 Fe2 C17 125.32(17) . . ? C26 Fe2 C17 126.86(17) . . ? C18 Fe2 C17 40.40(16) . . ? C33 Fe3 C28 157.4(2) . . ? C33 Fe3 C29 160.5(2) . . ? C28 Fe3 C29 40.90(16) . . ? C33 Fe3 C32 40.8(2) . . ? C28 Fe3 C32 122.3(2) . . ? C29 Fe3 C32 156.2(2) . . ? C33 Fe3 C30 124.2(2) . . ? C28 Fe3 C30 68.65(18) . . ? C29 Fe3 C30 40.79(17) . . ? C32 Fe3 C30 162.6(2) . . ? C33 Fe3 C31 107.7(2) . . ? C28 Fe3 C31 68.79(17) . . ? C29 Fe3 C31 68.80(18) . . ? C32 Fe3 C31 126.7(2) . . ? C30 Fe3 C31 40.78(17) . . ? C33 Fe3 C36 68.6(2) . . ? C28 Fe3 C36 108.4(2) . . ? C29 Fe3 C36 119.8(2) . . ? C32 Fe3 C36 40.9(2) . . ? C30 Fe3 C36 153.8(2) . . ? C31 Fe3 C36 164.5(2) . . ? C33 Fe3 C34 40.7(2) . . ? C28 Fe3 C34 160.9(2) . . ? C29 Fe3 C34 123.0(2) . . ? C32 Fe3 C34 68.5(2) . . ? C30 Fe3 C34 105.4(2) . . ? C31 Fe3 C34 119.3(2) . . ? C36 Fe3 C34 68.5(2) . . ? C33 Fe3 C35 68.4(2) . . ? C28 Fe3 C35 124.8(2) . . ? C29 Fe3 C35 105.89(19) . . ? C32 Fe3 C35 68.1(2) . . ? C30 Fe3 C35 118.64(19) . . ? C31 Fe3 C35 153.99(19) . . ? C36 Fe3 C35 40.2(2) . . ? C34 Fe3 C35 40.8(2) . . ? C33 Fe3 C27 121.87(19) . . ? C28 Fe3 C27 40.80(16) . . ? C29 Fe3 C27 68.98(17) . . ? C32 Fe3 C27 109.51(19) . . ? C30 Fe3 C27 68.96(17) . . ? C31 Fe3 C27 41.18(16) . . ? C36 Fe3 C27 126.8(2) . . ? C34 Fe3 C27 155.8(2) . . ? C35 Fe3 C27 162.73(19) . . ? C45 Fe4 C40 104.41(18) . . ? C45 Fe4 C46 40.7(2) . . ? C40 Fe4 C46 120.0(2) . . ? C45 Fe4 C44 40.61(19) . . ? C40 Fe4 C44 121.48(19) . . ? C46 Fe4 C44 68.10(19) . . ? C45 Fe4 C38 152.62(19) . . ? C40 Fe4 C38 68.31(17) . . ? C46 Fe4 C38 165.6(2) . . ? C44 Fe4 C38 119.16(18) . . ? C45 Fe4 C39 116.56(18) . . ? C40 Fe4 C39 40.84(17) . . ? C46 Fe4 C39 153.1(2) . . ? C44 Fe4 C39 103.82(18) . . ? C38 Fe4 C39 40.71(16) . . ? C45 Fe4 C43 67.65(19) . . ? C40 Fe4 C43 158.8(2) . . ? C46 Fe4 C43 67.6(2) . . ? C44 Fe4 C43 39.9(2) . . ? C38 Fe4 C43 109.19(18) . . ? C39 Fe4 C43 123.5(2) . . ? C45 Fe4 C41 124.50(19) . . ? C40 Fe4 C41 40.95(16) . . ? C46 Fe4 C41 109.59(19) . . ? C44 Fe4 C41 159.88(19) . . ? C38 Fe4 C41 68.15(17) . . ? C39 Fe4 C41 68.78(17) . . ? C43 Fe4 C41 159.42(19) . . ? C45 Fe4 C42 67.64(19) . . ? C40 Fe4 C42 157.3(2) . . ? C46 Fe4 C42 40.2(2) . . ? C44 Fe4 C42 67.22(19) . . ? C38 Fe4 C42 128.49(19) . . ? C39 Fe4 C42 161.9(2) . . ? C43 Fe4 C42 39.8(2) . . ? C41 Fe4 C42 124.84(18) . . ? C45 Fe4 C37 163.38(19) . . ? C40 Fe4 C37 68.47(16) . . ? C46 Fe4 C37 128.72(18) . . ? C44 Fe4 C37 155.94(19) . . ? C38 Fe4 C37 40.42(15) . . ? C39 Fe4 C37 68.55(16) . . ? C43 Fe4 C37 124.19(18) . . ? C41 Fe4 C37 40.51(15) . . ? C42 Fe4 C37 112.84(17) . . ? C48 Fe5 C49 40.65(16) . . ? C48 Fe5 C52 124.57(19) . . ? C49 Fe5 C52 160.5(2) . . ? C48 Fe5 C55 156.84(18) . . ? C49 Fe5 C55 121.08(18) . . ? C52 Fe5 C55 68.2(2) . . ? C48 Fe5 C50 68.24(17) . . ? C49 Fe5 C50 40.47(17) . . ? C52 Fe5 C50 158.1(2) . . ? C55 Fe5 C50 107.06(19) . . ? C48 Fe5 C56 161.16(19) . . ? C49 Fe5 C56 157.0(2) . . ? C52 Fe5 C56 40.5(2) . . ? C55 Fe5 C56 40.58(18) . . ? C50 Fe5 C56 122.0(2) . . ? C48 Fe5 C51 68.30(17) . . ? C49 Fe5 C51 68.32(17) . . ? C52 Fe5 C51 122.81(18) . . ? C55 Fe5 C51 123.86(18) . . ? C50 Fe5 C51 40.69(16) . . ? C56 Fe5 C51 108.22(18) . . ? C48 Fe5 C54 121.56(18) . . ? C49 Fe5 C54 106.73(18) . . ? C52 Fe5 C54 68.33(18) . . ? C55 Fe5 C54 40.53(18) . . ? C50 Fe5 C54 122.94(18) . . ? C56 Fe5 C54 68.24(19) . . ? C51 Fe5 C54 159.77(17) . . ? C48 Fe5 C53 107.99(19) . . ? C49 Fe5 C53 123.50(19) . . ? C52 Fe5 C53 40.7(2) . . ? C55 Fe5 C53 68.0(2) . . ? C50 Fe5 C53 159.38(19) . . ? C56 Fe5 C53 68.1(2) . . ? C51 Fe5 C53 158.64(18) . . ? C54 Fe5 C53 40.36(18) . . ? C48 Fe5 C47 40.77(16) . . ? C49 Fe5 C47 68.78(16) . . ? C52 Fe5 C47 108.14(18) . . ? C55 Fe5 C47 160.79(18) . . ? C50 Fe5 C47 68.84(16) . . ? C56 Fe5 C47 124.49(18) . . ? C51 Fe5 C47 40.96(15) . . ? C54 Fe5 C47 157.47(17) . . ? C53 Fe5 C47 122.45(18) . . ? C61 Fe6 C60 41.14(16) . . ? C61 Fe6 C65 126.56(18) . . ? C60 Fe6 C65 104.18(18) . . ? C61 Fe6 C64 163.93(18) . . ? C60 Fe6 C64 124.98(19) . . ? C65 Fe6 C64 40.64(18) . . ? C61 Fe6 C66 108.20(18) . . ? C60 Fe6 C66 115.73(18) . . ? C65 Fe6 C66 40.55(18) . . ? C64 Fe6 C66 68.20(19) . . ? C61 Fe6 C59 68.44(17) . . ? C60 Fe6 C59 40.76(17) . . ? C65 Fe6 C59 114.78(17) . . ? C64 Fe6 C59 106.01(18) . . ? C66 Fe6 C59 148.64(18) . . ? C61 Fe6 C62 120.05(18) . . ? C60 Fe6 C62 151.34(18) . . ? C65 Fe6 C62 68.33(17) . . ? C64 Fe6 C62 68.17(19) . . ? C66 Fe6 C62 40.66(17) . . ? C59 Fe6 C62 167.84(18) . . ? C61 Fe6 C63 154.27(18) . . ? C60 Fe6 C63 164.25(19) . . ? C65 Fe6 C63 68.36(18) . . ? C64 Fe6 C63 40.55(19) . . ? C66 Fe6 C63 68.26(18) . . ? C59 Fe6 C63 128.31(18) . . ? C62 Fe6 C63 40.50(18) . . ? C61 Fe6 C58 68.27(17) . . ? C60 Fe6 C58 68.77(17) . . ? C65 Fe6 C58 149.70(17) . . ? C64 Fe6 C58 118.06(17) . . ? C66 Fe6 C58 169.31(17) . . ? C59 Fe6 C58 40.71(16) . . ? C62 Fe6 C58 131.46(17) . . ? C63 Fe6 C58 110.23(18) . . ? C61 Fe6 C57 41.02(16) . . ? C60 Fe6 C57 69.30(16) . . ? C65 Fe6 C57 166.53(18) . . ? C64 Fe6 C57 152.68(18) . . ? C66 Fe6 C57 130.51(17) . . ? C59 Fe6 C57 68.52(16) . . ? C62 Fe6 C57 111.40(16) . . ? C63 Fe6 C57 120.83(17) . . ? C58 Fe6 C57 40.36(15) . . ? C2 C1 C6 119.8(4) . . ? C2 C1 C7 117.8(3) . . ? C6 C1 C7 121.9(4) . . ? C1 C2 C3 119.1(4) . . ? C1 C2 C17 122.6(3) . . ? C3 C2 C17 116.3(3) . . ? C4 C3 C2 119.7(4) . . ? C4 C3 C27 118.6(4) . . ? C2 C3 C27 121.3(3) . . ? C3 C4 C5 119.8(4) . . ? C3 C4 C37 124.1(3) . . ? C5 C4 C37 114.0(3) . . ? C6 C5 C4 118.7(4) . . ? C6 C5 C47 119.2(3) . . ? C4 C5 C47 121.6(3) . . ? C5 C6 C1 120.0(4) . . ? C5 C6 C57 123.9(3) . . ? C1 C6 C57 113.7(3) . . ? C8 C7 C11 105.9(4) . . ? C8 C7 C1 120.4(4) . . ? C11 C7 C1 133.5(4) . . ? C8 C7 Fe1 67.1(2) . . ? C11 C7 Fe1 67.8(2) . . ? C1 C7 Fe1 125.6(3) . . ? C9 C8 C7 109.9(4) . . ? C9 C8 Fe1 69.9(2) . . ? C7 C8 Fe1 72.3(2) . . ? C9 C8 H8A 125.0 . . ? C7 C8 H8A 125.0 . . ? Fe1 C8 H8A 125.0 . . ? C8 C9 C10 107.5(4) . . ? C8 C9 Fe1 69.2(2) . . ? C10 C9 Fe1 69.7(2) . . ? C8 C9 H9A 126.3 . . ? C10 C9 H9A 126.3 . . ? Fe1 C9 H9A 126.3 . . ? C9 C10 C11 108.1(4) . . ? C9 C10 Fe1 69.4(3) . . ? C11 C10 Fe1 69.7(3) . . ? C9 C10 H10A 125.9 . . ? C11 C10 H10A 125.9 . . ? Fe1 C10 H10A 125.9 . . ? C10 C11 C7 108.4(4) . . ? C10 C11 Fe1 69.2(3) . . ? C7 C11 Fe1 71.4(2) . . ? C10 C11 H11A 125.8 . . ? C7 C11 H11A 125.8 . . ? Fe1 C11 H11A 125.8 . . ? C16 C12 C13 109.3(5) . . ? C16 C12 Fe1 70.8(3) . . ? C13 C12 Fe1 69.5(3) . . ? C16 C12 H12A 125.3 . . ? C13 C12 H12A 125.3 . . ? Fe1 C12 H12A 125.3 . . ? C14 C13 C12 105.9(5) . . ? C14 C13 Fe1 69.7(3) . . ? C12 C13 Fe1 69.0(3) . . ? C14 C13 H13A 127.0 . . ? C12 C13 H13A 127.0 . . ? Fe1 C13 H13A 127.0 . . ? C15 C14 C13 108.0(5) . . ? C15 C14 Fe1 70.0(3) . . ? C13 C14 Fe1 69.3(3) . . ? C15 C14 H14A 126.0 . . ? C13 C14 H14A 126.0 . . ? Fe1 C14 H14A 126.0 . . ? C16 C15 C14 108.9(5) . . ? C16 C15 Fe1 69.9(3) . . ? C14 C15 Fe1 69.6(3) . . ? C16 C15 H15A 125.6 . . ? C14 C15 H15A 125.6 . . ? Fe1 C15 H15A 125.6 . . ? C12 C16 C15 107.8(5) . . ? C12 C16 Fe1 69.3(3) . . ? C15 C16 Fe1 69.8(3) . . ? C12 C16 H16A 126.1 . . ? C15 C16 H16A 126.1 . . ? Fe1 C16 H16A 126.1 . . ? C21 C17 C18 106.3(4) . . ? C21 C17 C2 117.0(4) . . ? C18 C17 C2 136.4(4) . . ? C21 C17 Fe2 67.2(2) . . ? C18 C17 Fe2 68.6(2) . . ? C2 C17 Fe2 132.8(3) . . ? C19 C18 C17 108.7(4) . . ? C19 C18 Fe2 69.1(3) . . ? C17 C18 Fe2 71.0(2) . . ? C19 C18 H18A 125.7 . . ? C17 C18 H18A 125.7 . . ? Fe2 C18 H18A 125.7 . . ? C18 C19 C20 108.8(4) . . ? C18 C19 Fe2 70.5(3) . . ? C20 C19 Fe2 68.9(3) . . ? C18 C19 H19A 125.6 . . ? C20 C19 H19A 125.6 . . ? Fe2 C19 H19A 125.6 . . ? C19 C20 C21 106.9(4) . . ? C19 C20 Fe2 70.2(3) . . ? C21 C20 Fe2 69.4(2) . . ? C19 C20 H20A 126.6 . . ? C21 C20 H20A 126.6 . . ? Fe2 C20 H20A 126.6 . . ? C20 C21 C17 109.4(4) . . ? C20 C21 Fe2 69.3(2) . . ? C17 C21 Fe2 72.2(2) . . ? C20 C21 H21A 125.3 . . ? C17 C21 H21A 125.3 . . ? Fe2 C21 H21A 125.3 . . ? C26 C22 C23 108.5(4) . . ? C26 C22 Fe2 70.1(3) . . ? C23 C22 Fe2 69.7(2) . . ? C26 C22 H22A 125.7 . . ? C23 C22 H22A 125.7 . . ? Fe2 C22 H22A 125.7 . . ? C24 C23 C22 107.5(4) . . ? C24 C23 Fe2 69.6(2) . . ? C22 C23 Fe2 69.6(2) . . ? C24 C23 H23A 126.2 . . ? C22 C23 H23A 126.2 . . ? Fe2 C23 H23A 126.2 . . ? C23 C24 C25 107.6(4) . . ? C23 C24 Fe2 70.1(2) . . ? C25 C24 Fe2 69.1(2) . . ? C23 C24 H24A 126.2 . . ? C25 C24 H24A 126.2 . . ? Fe2 C24 H24A 126.2 . . ? C26 C25 C24 108.7(4) . . ? C26 C25 Fe2 70.7(3) . . ? C24 C25 Fe2 70.0(3) . . ? C26 C25 H25A 125.7 . . ? C24 C25 H25A 125.7 . . ? Fe2 C25 H25A 125.7 . . ? C25 C26 C22 107.7(4) . . ? C25 C26 Fe2 69.2(3) . . ? C22 C26 Fe2 69.8(3) . . ? C25 C26 H26A 126.2 . . ? C22 C26 H26A 126.2 . . ? Fe2 C26 H26A 126.2 . . ? C28 C27 C31 105.7(4) . . ? C28 C27 C3 121.4(4) . . ? C31 C27 C3 132.6(4) . . ? C28 C27 Fe3 67.7(2) . . ? C31 C27 Fe3 67.8(2) . . ? C3 C27 Fe3 123.5(3) . . ? C29 C28 C27 109.4(4) . . ? C29 C28 Fe3 69.6(2) . . ? C27 C28 Fe3 71.5(2) . . ? C29 C28 H28A 125.3 . . ? C27 C28 H28A 125.3 . . ? Fe3 C28 H28A 125.3 . . ? C30 C29 C28 107.8(4) . . ? C30 C29 Fe3 69.7(3) . . ? C28 C29 Fe3 69.5(2) . . ? C30 C29 H29A 126.1 . . ? C28 C29 H29A 126.1 . . ? Fe3 C29 H29A 126.1 . . ? C29 C30 C31 108.4(4) . . ? C29 C30 Fe3 69.5(3) . . ? C31 C30 Fe3 69.7(3) . . ? C29 C30 H30A 125.8 . . ? C31 C30 H30A 125.8 . . ? Fe3 C30 H30A 125.8 . . ? C30 C31 C27 108.7(4) . . ? C30 C31 Fe3 69.5(3) . . ? C27 C31 Fe3 71.1(2) . . ? C30 C31 H31A 125.6 . . ? C27 C31 H31A 125.6 . . ? Fe3 C31 H31A 125.6 . . ? C33 C32 C36 108.0(5) . . ? C33 C32 Fe3 69.4(3) . . ? C36 C32 Fe3 70.0(3) . . ? C33 C32 H32A 126.0 . . ? C36 C32 H32A 126.0 . . ? Fe3 C32 H32A 126.0 . . ? C32 C33 C34 108.4(5) . . ? C32 C33 Fe3 69.9(3) . . ? C34 C33 Fe3 70.4(3) . . ? C32 C33 H33A 125.8 . . ? C34 C33 H33A 125.8 . . ? Fe3 C33 H33A 125.8 . . ? C33 C34 C35 107.3(5) . . ? C33 C34 Fe3 69.0(3) . . ? C35 C34 Fe3 69.8(3) . . ? C33 C34 H34A 126.3 . . ? C35 C34 H34A 126.3 . . ? Fe3 C34 H34A 126.3 . . ? C36 C35 C34 108.5(5) . . ? C36 C35 Fe3 69.7(3) . . ? C34 C35 Fe3 69.4(3) . . ? C36 C35 H35A 125.8 . . ? C34 C35 H35A 125.8 . . ? Fe3 C35 H35A 125.8 . . ? C35 C36 C32 107.8(5) . . ? C35 C36 Fe3 70.1(3) . . ? C32 C36 Fe3 69.1(3) . . ? C35 C36 H36A 126.1 . . ? C32 C36 H36A 126.1 . . ? Fe3 C36 H36A 126.1 . . ? C38 C37 C41 106.0(3) . . ? C38 C37 C4 115.8(3) . . ? C41 C37 C4 137.5(4) . . ? C38 C37 Fe4 67.5(2) . . ? C41 C37 Fe4 67.8(2) . . ? C4 C37 Fe4 135.6(3) . . ? C39 C38 C37 109.8(4) . . ? C39 C38 Fe4 69.7(2) . . ? C37 C38 Fe4 72.1(2) . . ? C39 C38 H38A 125.1 . . ? C37 C38 H38A 125.1 . . ? Fe4 C38 H38A 125.1 . . ? C38 C39 C40 107.2(4) . . ? C38 C39 Fe4 69.6(2) . . ? C40 C39 Fe4 69.3(2) . . ? C38 C39 H39A 126.4 . . ? C40 C39 H39A 126.4 . . ? Fe4 C39 H39A 126.4 . . ? C39 C40 C41 108.4(4) . . ? C39 C40 Fe4 69.9(2) . . ? C41 C40 Fe4 70.1(2) . . ? C39 C40 H40A 125.8 . . ? C41 C40 H40A 125.8 . . ? Fe4 C40 H40A 125.8 . . ? C40 C41 C37 108.6(4) . . ? C40 C41 Fe4 68.9(2) . . ? C37 C41 Fe4 71.7(2) . . ? C40 C41 H41A 125.7 . . ? C37 C41 H41A 125.7 . . ? Fe4 C41 H41A 125.7 . . ? C43 C42 C46 108.5(4) . . ? C43 C42 Fe4 70.0(3) . . ? C46 C42 Fe4 69.3(3) . . ? C43 C42 H42A 125.8 . . ? C46 C42 H42A 125.8 . . ? Fe4 C42 H42A 125.8 . . ? C42 C43 C44 108.5(4) . . ? C42 C43 Fe4 70.2(3) . . ? C44 C43 Fe4 69.7(3) . . ? C42 C43 H43A 125.8 . . ? C44 C43 H43A 125.8 . . ? Fe4 C43 H43A 125.8 . . ? C43 C44 C45 107.9(4) . . ? C43 C44 Fe4 70.3(3) . . ? C45 C44 Fe4 69.4(3) . . ? C43 C44 H44A 126.0 . . ? C45 C44 H44A 126.0 . . ? Fe4 C44 H44A 126.0 . . ? C44 C45 C46 107.6(4) . . ? C44 C45 Fe4 70.0(3) . . ? C46 C45 Fe4 69.7(3) . . ? C44 C45 H45A 126.2 . . ? C46 C45 H45A 126.2 . . ? Fe4 C45 H45A 126.2 . . ? C42 C46 C45 107.6(4) . . ? C42 C46 Fe4 70.6(3) . . ? C45 C46 Fe4 69.6(3) . . ? C42 C46 H46A 126.2 . . ? C45 C46 H46A 126.2 . . ? Fe4 C46 H46A 126.2 . . ? C48 C47 C51 105.5(3) . . ? C48 C47 C5 122.6(3) . . ? C51 C47 C5 131.4(4) . . ? C48 C47 Fe5 67.9(2) . . ? C51 C47 Fe5 68.3(2) . . ? C5 C47 Fe5 121.9(3) . . ? C49 C48 C47 109.5(4) . . ? C49 C48 Fe5 69.7(2) . . ? C47 C48 Fe5 71.3(2) . . ? C49 C48 H48A 125.3 . . ? C47 C48 H48A 125.3 . . ? Fe5 C48 H48A 125.3 . . ? C50 C49 C48 108.1(4) . . ? C50 C49 Fe5 70.0(2) . . ? C48 C49 Fe5 69.6(2) . . ? C50 C49 H49A 125.9 . . ? C48 C49 H49A 125.9 . . ? Fe5 C49 H49A 125.9 . . ? C49 C50 C51 108.0(4) . . ? C49 C50 Fe5 69.5(2) . . ? C51 C50 Fe5 69.8(2) . . ? C49 C50 H50A 126.0 . . ? C51 C50 H50A 126.0 . . ? Fe5 C50 H50A 126.0 . . ? C50 C51 C47 108.8(4) . . ? C50 C51 Fe5 69.5(2) . . ? C47 C51 Fe5 70.8(2) . . ? C50 C51 H51A 125.6 . . ? C47 C51 H51A 125.6 . . ? Fe5 C51 H51A 125.6 . . ? C56 C52 C53 107.9(4) . . ? C56 C52 Fe5 69.9(3) . . ? C53 C52 Fe5 70.1(3) . . ? C56 C52 H52A 126.0 . . ? C53 C52 H52A 126.0 . . ? Fe5 C52 H52A 126.0 . . ? C54 C53 C52 108.1(5) . . ? C54 C53 Fe5 69.8(3) . . ? C52 C53 Fe5 69.2(3) . . ? C54 C53 H53A 125.9 . . ? C52 C53 H53A 125.9 . . ? Fe5 C53 H53A 125.9 . . ? C53 C54 C55 107.7(4) . . ? C53 C54 Fe5 69.8(3) . . ? C55 C54 Fe5 69.3(3) . . ? C53 C54 H54A 126.1 . . ? C55 C54 H54A 126.1 . . ? Fe5 C54 H54A 126.1 . . ? C56 C55 C54 108.3(4) . . ? C56 C55 Fe5 69.9(3) . . ? C54 C55 Fe5 70.2(3) . . ? C56 C55 H55A 125.8 . . ? C54 C55 H55A 125.8 . . ? Fe5 C55 H55A 125.8 . . ? C52 C56 C55 107.9(4) . . ? C52 C56 Fe5 69.6(3) . . ? C55 C56 Fe5 69.6(3) . . ? C52 C56 H56A 126.0 . . ? C55 C56 H56A 126.0 . . ? Fe5 C56 H56A 126.0 . . ? C58 C57 C61 106.0(4) . . ? C58 C57 C6 137.4(4) . . ? C61 C57 C6 115.9(3) . . ? C58 C57 Fe6 68.8(2) . . ? C61 C57 Fe6 67.5(2) . . ? C6 C57 Fe6 134.4(3) . . ? C59 C58 C57 109.0(4) . . ? C59 C58 Fe6 69.3(2) . . ? C57 C58 Fe6 70.9(2) . . ? C59 C58 H58A 125.5 . . ? C57 C58 H58A 125.5 . . ? Fe6 C58 H58A 125.5 . . ? C60 C59 C58 108.4(4) . . ? C60 C59 Fe6 69.1(2) . . ? C58 C59 Fe6 70.0(2) . . ? C60 C59 H59A 125.8 . . ? C58 C59 H59A 125.8 . . ? Fe6 C59 H59A 125.8 . . ? C59 C60 C61 107.2(4) . . ? C59 C60 Fe6 70.1(2) . . ? C61 C60 Fe6 69.3(2) . . ? C59 C60 H60A 126.4 . . ? C61 C60 H60A 126.4 . . ? Fe6 C60 H60A 126.4 . . ? C60 C61 C57 109.4(4) . . ? C60 C61 Fe6 69.6(2) . . ? C57 C61 Fe6 71.5(2) . . ? C60 C61 H61A 125.3 . . ? C57 C61 H61A 125.3 . . ? Fe6 C61 H61A 125.3 . . ? C63 C62 C66 108.0(4) . . ? C63 C62 Fe6 69.9(3) . . ? C66 C62 Fe6 69.5(2) . . ? C63 C62 H62A 126.0 . . ? C66 C62 H62A 126.0 . . ? Fe6 C62 H62A 126.0 . . ? C64 C63 C62 107.8(4) . . ? C64 C63 Fe6 69.4(3) . . ? C62 C63 Fe6 69.6(2) . . ? C64 C63 H63A 126.1 . . ? C62 C63 H63A 126.1 . . ? Fe6 C63 H63A 126.1 . . ? C65 C64 C63 108.2(4) . . ? C65 C64 Fe6 69.6(3) . . ? C63 C64 Fe6 70.1(3) . . ? C65 C64 H64A 125.9 . . ? C63 C64 H64A 125.9 . . ? Fe6 C64 H64A 125.9 . . ? C66 C65 C64 108.0(4) . . ? C66 C65 Fe6 69.9(2) . . ? C64 C65 Fe6 69.8(3) . . ? C66 C65 H65A 126.0 . . ? C64 C65 H65A 126.0 . . ? Fe6 C65 H65A 126.0 . . ? C65 C66 C62 108.1(4) . . ? C65 C66 Fe6 69.6(2) . . ? C62 C66 Fe6 69.8(2) . . ? C65 C66 H66A 126.0 . . ? C62 C66 H66A 126.0 . . ? Fe6 C66 H66A 126.0 . . ? C2S C1S C6S 119.1(6) . . ? C2S C1S H1S 120.5 . . ? C6S C1S H1S 120.5 . . ? C3S C2S C1S 120.7(6) . . ? C3S C2S H2S 119.7 . . ? C1S C2S H2S 119.7 . . ? C2S C3S C4S 122.1(6) . . ? C2S C3S H3S 119.0 . . ? C4S C3S H3S 119.0 . . ? C3S C4S C5S 118.9(6) . . ? C3S C4S H4S 120.6 . . ? C5S C4S H4S 120.6 . . ? C4S C5S C6S 119.1(7) . . ? C4S C5S H5S 120.4 . . ? C6S C5S H5S 120.4 . . ? C5S C6S C1S 120.1(6) . . ? C5S C6S H6S 119.9 . . ? C1S C6S H6S 119.9 . . ? 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 C1 C2 C3 13.7(6) . . . . ? C7 C1 C2 C3 -158.1(4) . . . . ? C6 C1 C2 C17 -149.0(4) . . . . ? C7 C1 C2 C17 39.1(5) . . . . ? C1 C2 C3 C4 -13.7(6) . . . . ? C17 C2 C3 C4 150.2(4) . . . . ? C1 C2 C3 C27 158.6(4) . . . . ? C17 C2 C3 C27 -37.5(5) . . . . ? C2 C3 C4 C5 14.0(6) . . . . ? C27 C3 C4 C5 -158.5(4) . . . . ? C2 C3 C4 C37 -148.6(4) . . . . ? C27 C3 C4 C37 38.9(6) . . . . ? C3 C4 C5 C6 -14.2(6) . . . . ? C37 C4 C5 C6 150.1(4) . . . . ? C3 C4 C5 C47 157.9(4) . . . . ? C37 C4 C5 C47 -37.8(5) . . . . ? C4 C5 C6 C1 14.2(6) . . . . ? C47 C5 C6 C1 -158.1(4) . . . . ? C4 C5 C6 C57 -147.2(4) . . . . ? C47 C5 C6 C57 40.5(6) . . . . ? C2 C1 C6 C5 -14.2(6) . . . . ? C7 C1 C6 C5 157.3(4) . . . . ? C2 C1 C6 C57 149.0(4) . . . . ? C7 C1 C6 C57 -39.5(5) . . . . ? C2 C1 C7 C8 34.7(6) . . . . ? C6 C1 C7 C8 -137.0(4) . . . . ? C2 C1 C7 C11 -150.9(4) . . . . ? C6 C1 C7 C11 37.4(7) . . . . ? C2 C1 C7 Fe1 116.9(4) . . . . ? C6 C1 C7 Fe1 -54.8(5) . . . . ? C12 Fe1 C7 C8 125.2(3) . . . . ? C9 Fe1 C7 C8 -37.5(3) . . . . ? C10 Fe1 C7 C8 -81.5(3) . . . . ? C13 Fe1 C7 C8 80.3(3) . . . . ? C11 Fe1 C7 C8 -119.6(3) . . . . ? C14 Fe1 C7 C8 42.5(5) . . . . ? C15 Fe1 C7 C8 -155.9(7) . . . . ? C16 Fe1 C7 C8 166.6(3) . . . . ? C8 Fe1 C7 C11 119.6(3) . . . . ? C12 Fe1 C7 C11 -115.2(3) . . . . ? C9 Fe1 C7 C11 82.1(3) . . . . ? C10 Fe1 C7 C11 38.1(3) . . . . ? C13 Fe1 C7 C11 -160.1(3) . . . . ? C14 Fe1 C7 C11 162.1(4) . . . . ? C15 Fe1 C7 C11 -36.2(8) . . . . ? C16 Fe1 C7 C11 -73.8(4) . . . . ? C8 Fe1 C7 C1 -111.9(4) . . . . ? C12 Fe1 C7 C1 13.3(4) . . . . ? C9 Fe1 C7 C1 -149.4(4) . . . . ? C10 Fe1 C7 C1 166.6(4) . . . . ? C13 Fe1 C7 C1 -31.6(4) . . . . ? C11 Fe1 C7 C1 128.5(5) . . . . ? C14 Fe1 C7 C1 -69.4(6) . . . . ? C15 Fe1 C7 C1 92.2(8) . . . . ? C16 Fe1 C7 C1 54.7(5) . . . . ? C11 C7 C8 C9 3.2(5) . . . . ? C1 C7 C8 C9 179.0(4) . . . . ? Fe1 C7 C8 C9 60.1(3) . . . . ? C11 C7 C8 Fe1 -56.9(3) . . . . ? C1 C7 C8 Fe1 118.9(4) . . . . ? C12 Fe1 C8 C9 163.7(3) . . . . ? C10 Fe1 C8 C9 -38.0(3) . . . . ? C13 Fe1 C8 C9 122.6(3) . . . . ? C11 Fe1 C8 C9 -82.3(3) . . . . ? C14 Fe1 C8 C9 79.6(3) . . . . ? C15 Fe1 C8 C9 46.5(6) . . . . ? C16 Fe1 C8 C9 -166.0(8) . . . . ? C7 Fe1 C8 C9 -119.8(4) . . . . ? C12 Fe1 C8 C7 -76.5(3) . . . . ? C9 Fe1 C8 C7 119.8(4) . . . . ? C10 Fe1 C8 C7 81.8(3) . . . . ? C13 Fe1 C8 C7 -117.6(3) . . . . ? C11 Fe1 C8 C7 37.6(2) . . . . ? C14 Fe1 C8 C7 -160.6(3) . . . . ? C15 Fe1 C8 C7 166.3(4) . . . . ? C16 Fe1 C8 C7 -46.2(10) . . . . ? C7 C8 C9 C10 -2.1(5) . . . . ? Fe1 C8 C9 C10 59.5(3) . . . . ? C7 C8 C9 Fe1 -61.5(3) . . . . ? C12 Fe1 C9 C8 -52.8(8) . . . . ? C10 Fe1 C9 C8 118.9(4) . . . . ? C13 Fe1 C9 C8 -76.2(3) . . . . ? C11 Fe1 C9 C8 81.2(3) . . . . ? C14 Fe1 C9 C8 -116.6(3) . . . . ? C15 Fe1 C9 C8 -157.9(3) . . . . ? C16 Fe1 C9 C8 172.2(4) . . . . ? C7 Fe1 C9 C8 37.3(2) . . . . ? C8 Fe1 C9 C10 -118.9(4) . . . . ? C12 Fe1 C9 C10 -171.7(6) . . . . ? C13 Fe1 C9 C10 165.0(3) . . . . ? C11 Fe1 C9 C10 -37.7(2) . . . . ? C14 Fe1 C9 C10 124.6(3) . . . . ? C15 Fe1 C9 C10 83.2(3) . . . . ? C16 Fe1 C9 C10 53.4(5) . . . . ? C7 Fe1 C9 C10 -81.5(3) . . . . ? C8 C9 C10 C11 0.0(5) . . . . ? Fe1 C9 C10 C11 59.1(3) . . . . ? C8 C9 C10 Fe1 -59.1(3) . . . . ? C8 Fe1 C10 C9 38.0(2) . . . . ? C12 Fe1 C10 C9 174.5(4) . . . . ? C13 Fe1 C10 C9 -41.8(7) . . . . ? C11 Fe1 C10 C9 119.6(4) . . . . ? C14 Fe1 C10 C9 -72.8(3) . . . . ? C15 Fe1 C10 C9 -113.6(3) . . . . ? C16 Fe1 C10 C9 -155.3(3) . . . . ? C7 Fe1 C10 C9 81.8(3) . . . . ? C8 Fe1 C10 C11 -81.6(3) . . . . ? C12 Fe1 C10 C11 54.9(6) . . . . ? C9 Fe1 C10 C11 -119.6(4) . . . . ? C13 Fe1 C10 C11 -161.4(6) . . . . ? C14 Fe1 C10 C11 167.6(3) . . . . ? C15 Fe1 C10 C11 126.8(3) . . . . ? C16 Fe1 C10 C11 85.2(3) . . . . ? C7 Fe1 C10 C11 -37.8(2) . . . . ? C9 C10 C11 C7 2.0(5) . . . . ? Fe1 C10 C11 C7 60.9(3) . . . . ? C9 C10 C11 Fe1 -58.9(3) . . . . ? C8 C7 C11 C10 -3.2(5) . . . . ? C1 C7 C11 C10 -178.2(4) . . . . ? Fe1 C7 C11 C10 -59.6(3) . . . . ? C8 C7 C11 Fe1 56.4(3) . . . . ? C1 C7 C11 Fe1 -118.6(5) . . . . ? C8 Fe1 C11 C10 81.5(3) . . . . ? C12 Fe1 C11 C10 -156.0(3) . . . . ? C9 Fe1 C11 C10 37.6(3) . . . . ? C13 Fe1 C11 C10 165.3(5) . . . . ? C14 Fe1 C11 C10 -35.5(7) . . . . ? C15 Fe1 C11 C10 -72.2(3) . . . . ? C16 Fe1 C11 C10 -113.8(3) . . . . ? C7 Fe1 C11 C10 119.0(4) . . . . ? C8 Fe1 C11 C7 -37.5(2) . . . . ? C12 Fe1 C11 C7 85.0(3) . . . . ? C9 Fe1 C11 C7 -81.4(3) . . . . ? C10 Fe1 C11 C7 -119.0(4) . . . . ? C13 Fe1 C11 C7 46.3(6) . . . . ? C14 Fe1 C11 C7 -154.5(6) . . . . ? C15 Fe1 C11 C7 168.8(3) . . . . ? C16 Fe1 C11 C7 127.2(3) . . . . ? C8 Fe1 C12 C16 168.5(3) . . . . ? C9 Fe1 C12 C16 -150.0(6) . . . . ? C10 Fe1 C12 C16 42.9(6) . . . . ? C13 Fe1 C12 C16 -120.3(4) . . . . ? C11 Fe1 C12 C16 82.1(3) . . . . ? C14 Fe1 C12 C16 -81.4(3) . . . . ? C15 Fe1 C12 C16 -37.7(3) . . . . ? C7 Fe1 C12 C16 126.0(3) . . . . ? C8 Fe1 C12 C13 -71.1(4) . . . . ? C9 Fe1 C12 C13 -29.7(9) . . . . ? C10 Fe1 C12 C13 163.3(4) . . . . ? C11 Fe1 C12 C13 -157.6(3) . . . . ? C14 Fe1 C12 C13 38.9(3) . . . . ? C15 Fe1 C12 C13 82.6(3) . . . . ? C16 Fe1 C12 C13 120.3(4) . . . . ? C7 Fe1 C12 C13 -113.7(3) . . . . ? C16 C12 C13 C14 -0.4(6) . . . . ? Fe1 C12 C13 C14 -60.2(3) . . . . ? C16 C12 C13 Fe1 59.8(4) . . . . ? C8 Fe1 C13 C14 -114.1(3) . . . . ? C12 Fe1 C13 C14 117.1(5) . . . . ? C9 Fe1 C13 C14 -72.5(4) . . . . ? C10 Fe1 C13 C14 -40.7(8) . . . . ? C11 Fe1 C13 C14 170.5(4) . . . . ? C15 Fe1 C13 C14 37.4(3) . . . . ? C16 Fe1 C13 C14 80.8(3) . . . . ? C7 Fe1 C13 C14 -156.3(3) . . . . ? C8 Fe1 C13 C12 128.8(3) . . . . ? C9 Fe1 C13 C12 170.4(3) . . . . ? C10 Fe1 C13 C12 -157.8(6) . . . . ? C11 Fe1 C13 C12 53.3(7) . . . . ? C14 Fe1 C13 C12 -117.1(5) . . . . ? C15 Fe1 C13 C12 -79.7(4) . . . . ? C16 Fe1 C13 C12 -36.4(3) . . . . ? C7 Fe1 C13 C12 86.6(4) . . . . ? C12 C13 C14 C15 0.3(5) . . . . ? Fe1 C13 C14 C15 -59.5(3) . . . . ? C12 C13 C14 Fe1 59.8(3) . . . . ? C8 Fe1 C14 C15 -157.3(3) . . . . ? C12 Fe1 C14 C15 80.0(4) . . . . ? C9 Fe1 C14 C15 -115.6(3) . . . . ? C10 Fe1 C14 C15 -75.3(4) . . . . ? C13 Fe1 C14 C15 119.3(4) . . . . ? C11 Fe1 C14 C15 -48.1(7) . . . . ? C16 Fe1 C14 C15 37.0(3) . . . . ? C7 Fe1 C14 C15 172.6(4) . . . . ? C8 Fe1 C14 C13 83.3(3) . . . . ? C12 Fe1 C14 C13 -39.4(3) . . . . ? C9 Fe1 C14 C13 125.1(3) . . . . ? C10 Fe1 C14 C13 165.4(3) . . . . ? C11 Fe1 C14 C13 -167.4(6) . . . . ? C15 Fe1 C14 C13 -119.3(5) . . . . ? C16 Fe1 C14 C13 -82.4(4) . . . . ? C7 Fe1 C14 C13 53.3(5) . . . . ? C13 C14 C15 C16 0.0(6) . . . . ? Fe1 C14 C15 C16 -59.1(4) . . . . ? C13 C14 C15 Fe1 59.0(3) . . . . ? C8 Fe1 C15 C16 167.9(4) . . . . ? C12 Fe1 C15 C16 37.3(4) . . . . ? C9 Fe1 C15 C16 -159.6(4) . . . . ? C10 Fe1 C15 C16 -117.0(4) . . . . ? C13 Fe1 C15 C16 82.2(4) . . . . ? C11 Fe1 C15 C16 -76.3(4) . . . . ? C14 Fe1 C15 C16 120.2(5) . . . . ? C7 Fe1 C15 C16 -47.7(9) . . . . ? C8 Fe1 C15 C14 47.7(6) . . . . ? C12 Fe1 C15 C14 -83.0(3) . . . . ? C9 Fe1 C15 C14 80.1(3) . . . . ? C10 Fe1 C15 C14 122.8(3) . . . . ? C13 Fe1 C15 C14 -38.0(3) . . . . ? C11 Fe1 C15 C14 163.5(3) . . . . ? C16 Fe1 C15 C14 -120.2(5) . . . . ? C7 Fe1 C15 C14 -167.9(6) . . . . ? C13 C12 C16 C15 0.4(6) . . . . ? Fe1 C12 C16 C15 59.4(4) . . . . ? C13 C12 C16 Fe1 -58.9(4) . . . . ? C14 C15 C16 C12 -0.2(6) . . . . ? Fe1 C15 C16 C12 -59.1(4) . . . . ? C14 C15 C16 Fe1 58.9(4) . . . . ? C8 Fe1 C16 C12 -38.4(10) . . . . ? C9 Fe1 C16 C12 162.1(4) . . . . ? C10 Fe1 C16 C12 -160.6(3) . . . . ? C13 Fe1 C16 C12 37.9(3) . . . . ? C11 Fe1 C16 C12 -116.8(3) . . . . ? C14 Fe1 C16 C12 82.1(3) . . . . ? C15 Fe1 C16 C12 119.2(5) . . . . ? C7 Fe1 C16 C12 -75.2(4) . . . . ? C8 Fe1 C16 C15 -157.6(7) . . . . ? C12 Fe1 C16 C15 -119.2(5) . . . . ? C9 Fe1 C16 C15 42.9(7) . . . . ? C10 Fe1 C16 C15 80.2(4) . . . . ? C13 Fe1 C16 C15 -81.3(4) . . . . ? C11 Fe1 C16 C15 124.0(3) . . . . ? C14 Fe1 C16 C15 -37.1(3) . . . . ? C7 Fe1 C16 C15 165.6(3) . . . . ? C1 C2 C17 C21 111.8(4) . . . . ? C3 C2 C17 C21 -51.5(5) . . . . ? C1 C2 C17 C18 -75.8(6) . . . . ? C3 C2 C17 C18 121.0(5) . . . . ? C1 C2 C17 Fe2 28.8(6) . . . . ? C3 C2 C17 Fe2 -134.5(3) . . . . ? C20 Fe2 C17 C21 37.9(3) . . . . ? C25 Fe2 C17 C21 -31.4(6) . . . . ? C24 Fe2 C17 C21 157.3(4) . . . . ? C19 Fe2 C17 C21 82.0(3) . . . . ? C22 Fe2 C17 C21 -116.8(3) . . . . ? C23 Fe2 C17 C21 -161.1(3) . . . . ? C26 Fe2 C17 C21 -73.3(3) . . . . ? C18 Fe2 C17 C21 119.4(3) . . . . ? C20 Fe2 C17 C18 -81.5(3) . . . . ? C21 Fe2 C17 C18 -119.4(3) . . . . ? C25 Fe2 C17 C18 -150.9(5) . . . . ? C24 Fe2 C17 C18 37.9(6) . . . . ? C19 Fe2 C17 C18 -37.4(3) . . . . ? C22 Fe2 C17 C18 123.8(3) . . . . ? C23 Fe2 C17 C18 79.4(3) . . . . ? C26 Fe2 C17 C18 167.3(3) . . . . ? C20 Fe2 C17 C2 144.2(4) . . . . ? C21 Fe2 C17 C2 106.4(5) . . . . ? C25 Fe2 C17 C2 74.9(7) . . . . ? C24 Fe2 C17 C2 -96.4(6) . . . . ? C19 Fe2 C17 C2 -171.6(4) . . . . ? C22 Fe2 C17 C2 -10.4(4) . . . . ? C23 Fe2 C17 C2 -54.8(4) . . . . ? C26 Fe2 C17 C2 33.1(5) . . . . ? C18 Fe2 C17 C2 -134.2(5) . . . . ? C21 C17 C18 C19 2.3(5) . . . . ? C2 C17 C18 C19 -170.7(4) . . . . ? Fe2 C17 C18 C19 59.1(3) . . . . ? C21 C17 C18 Fe2 -56.7(3) . . . . ? C2 C17 C18 Fe2 130.3(5) . . . . ? C20 Fe2 C18 C19 -37.4(3) . . . . ? C21 Fe2 C18 C19 -81.9(3) . . . . ? C25 Fe2 C18 C19 37.9(5) . . . . ? C24 Fe2 C18 C19 75.8(3) . . . . ? C22 Fe2 C18 C19 161.3(3) . . . . ? C23 Fe2 C18 C19 119.1(3) . . . . ? C26 Fe2 C18 C19 -160.2(6) . . . . ? C17 Fe2 C18 C19 -119.6(4) . . . . ? C20 Fe2 C18 C17 82.2(3) . . . . ? C21 Fe2 C18 C17 37.7(2) . . . . ? C25 Fe2 C18 C17 157.5(4) . . . . ? C24 Fe2 C18 C17 -164.7(2) . . . . ? C19 Fe2 C18 C17 119.6(4) . . . . ? C22 Fe2 C18 C17 -79.1(3) . . . . ? C23 Fe2 C18 C17 -121.3(3) . . . . ? C26 Fe2 C18 C17 -40.6(7) . . . . ? C17 C18 C19 C20 -1.9(5) . . . . ? Fe2 C18 C19 C20 58.4(3) . . . . ? C17 C18 C19 Fe2 -60.2(3) . . . . ? C20 Fe2 C19 C18 120.2(4) . . . . ? C21 Fe2 C19 C18 81.3(3) . . . . ? C25 Fe2 C19 C18 -162.9(2) . . . . ? C24 Fe2 C19 C18 -121.0(3) . . . . ? C22 Fe2 C19 C18 -57.1(7) . . . . ? C23 Fe2 C19 C18 -81.3(3) . . . . ? C26 Fe2 C19 C18 167.9(4) . . . . ? C17 Fe2 C19 C18 37.4(2) . . . . ? C21 Fe2 C19 C20 -38.9(3) . . . . ? C25 Fe2 C19 C20 76.9(3) . . . . ? C24 Fe2 C19 C20 118.8(3) . . . . ? C22 Fe2 C19 C20 -177.3(5) . . . . ? C23 Fe2 C19 C20 158.4(3) . . . . ? C26 Fe2 C19 C20 47.7(5) . . . . ? C18 Fe2 C19 C20 -120.2(4) . . . . ? C17 Fe2 C19 C20 -82.8(3) . . . . ? C18 C19 C20 C21 0.6(5) . . . . ? Fe2 C19 C20 C21 60.0(3) . . . . ? C18 C19 C20 Fe2 -59.4(3) . . . . ? C21 Fe2 C20 C19 117.7(4) . . . . ? C25 Fe2 C20 C19 -118.3(3) . . . . ? C24 Fe2 C20 C19 -77.9(3) . . . . ? C22 Fe2 C20 C19 178.0(4) . . . . ? C23 Fe2 C20 C19 -54.4(6) . . . . ? C26 Fe2 C20 C19 -158.2(3) . . . . ? C18 Fe2 C20 C19 36.9(3) . . . . ? C17 Fe2 C20 C19 80.3(3) . . . . ? C25 Fe2 C20 C21 124.0(3) . . . . ? C24 Fe2 C20 C21 164.4(3) . . . . ? C19 Fe2 C20 C21 -117.7(4) . . . . ? C22 Fe2 C20 C21 60.3(5) . . . . ? C23 Fe2 C20 C21 -172.2(4) . . . . ? C26 Fe2 C20 C21 84.1(3) . . . . ? C18 Fe2 C20 C21 -80.8(3) . . . . ? C17 Fe2 C20 C21 -37.4(2) . . . . ? C19 C20 C21 C17 0.8(5) . . . . ? Fe2 C20 C21 C17 61.3(3) . . . . ? C19 C20 C21 Fe2 -60.5(3) . . . . ? C18 C17 C21 C20 -1.9(5) . . . . ? C2 C17 C21 C20 172.6(3) . . . . ? Fe2 C17 C21 C20 -59.6(3) . . . . ? C18 C17 C21 Fe2 57.6(3) . . . . ? C2 C17 C21 Fe2 -127.8(3) . . . . ? C25 Fe2 C21 C20 -72.2(3) . . . . ? C24 Fe2 C21 C20 -38.2(6) . . . . ? C19 Fe2 C21 C20 38.6(3) . . . . ? C22 Fe2 C21 C20 -155.3(3) . . . . ? C23 Fe2 C21 C20 171.2(5) . . . . ? C26 Fe2 C21 C20 -114.0(3) . . . . ? C18 Fe2 C21 C20 82.2(3) . . . . ? C17 Fe2 C21 C20 119.6(4) . . . . ? C20 Fe2 C21 C17 -119.6(4) . . . . ? C25 Fe2 C21 C17 168.2(2) . . . . ? C24 Fe2 C21 C17 -157.8(4) . . . . ? C19 Fe2 C21 C17 -81.0(3) . . . . ? C22 Fe2 C21 C17 85.1(3) . . . . ? C23 Fe2 C21 C17 51.6(6) . . . . ? C26 Fe2 C21 C17 126.4(3) . . . . ? C18 Fe2 C21 C17 -37.4(2) . . . . ? C20 Fe2 C22 C26 33.2(6) . . . . ? C21 Fe2 C22 C26 76.9(3) . . . . ? C25 Fe2 C22 C26 -37.6(3) . . . . ? C24 Fe2 C22 C26 -81.9(3) . . . . ? C19 Fe2 C22 C26 -151.2(5) . . . . ? C23 Fe2 C22 C26 -119.7(4) . . . . ? C18 Fe2 C22 C26 164.8(3) . . . . ? C17 Fe2 C22 C26 121.4(3) . . . . ? C20 Fe2 C22 C23 152.9(4) . . . . ? C21 Fe2 C22 C23 -163.5(3) . . . . ? C25 Fe2 C22 C23 82.1(3) . . . . ? C24 Fe2 C22 C23 37.8(3) . . . . ? C19 Fe2 C22 C23 -31.5(7) . . . . ? C26 Fe2 C22 C23 119.7(4) . . . . ? C18 Fe2 C22 C23 -75.5(3) . . . . ? C17 Fe2 C22 C23 -118.9(3) . . . . ? C26 C22 C23 C24 0.0(5) . . . . ? Fe2 C22 C23 C24 -59.5(3) . . . . ? C26 C22 C23 Fe2 59.5(3) . . . . ? C20 Fe2 C23 C24 -32.2(6) . . . . ? C21 Fe2 C23 C24 163.4(5) . . . . ? C25 Fe2 C23 C24 38.1(3) . . . . ? C19 Fe2 C23 C24 -72.1(3) . . . . ? C22 Fe2 C23 C24 118.7(4) . . . . ? C26 Fe2 C23 C24 81.6(3) . . . . ? C18 Fe2 C23 C24 -115.1(3) . . . . ? C17 Fe2 C23 C24 -157.8(3) . . . . ? C20 Fe2 C23 C22 -150.9(5) . . . . ? C21 Fe2 C23 C22 44.6(6) . . . . ? C25 Fe2 C23 C22 -80.6(3) . . . . ? C24 Fe2 C23 C22 -118.7(4) . . . . ? C19 Fe2 C23 C22 169.1(3) . . . . ? C26 Fe2 C23 C22 -37.1(3) . . . . ? C18 Fe2 C23 C22 126.1(3) . . . . ? C17 Fe2 C23 C22 83.4(3) . . . . ? C22 C23 C24 C25 0.3(5) . . . . ? Fe2 C23 C24 C25 -59.2(3) . . . . ? C22 C23 C24 Fe2 59.5(3) . . . . ? C20 Fe2 C24 C23 166.7(3) . . . . ? C21 Fe2 C24 C23 -165.2(4) . . . . ? C25 Fe2 C24 C23 -118.8(4) . . . . ? C19 Fe2 C24 C23 125.1(3) . . . . ? C22 Fe2 C24 C23 -38.1(3) . . . . ? C26 Fe2 C24 C23 -81.5(3) . . . . ? C18 Fe2 C24 C23 84.5(3) . . . . ? C17 Fe2 C24 C23 56.8(6) . . . . ? C20 Fe2 C24 C25 -74.5(3) . . . . ? C21 Fe2 C24 C25 -46.4(6) . . . . ? C19 Fe2 C24 C25 -116.1(3) . . . . ? C22 Fe2 C24 C25 80.8(3) . . . . ? C23 Fe2 C24 C25 118.8(4) . . . . ? C26 Fe2 C24 C25 37.3(3) . . . . ? C18 Fe2 C24 C25 -156.7(3) . . . . ? C17 Fe2 C24 C25 175.6(4) . . . . ? C23 C24 C25 C26 -0.6(5) . . . . ? Fe2 C24 C25 C26 -60.3(3) . . . . ? C23 C24 C25 Fe2 59.8(3) . . . . ? C20 Fe2 C25 C26 -119.6(3) . . . . ? C21 Fe2 C25 C26 -79.5(3) . . . . ? C24 Fe2 C25 C26 119.3(4) . . . . ? C19 Fe2 C25 C26 -160.6(3) . . . . ? C22 Fe2 C25 C26 37.6(3) . . . . ? C23 Fe2 C25 C26 81.6(3) . . . . ? C18 Fe2 C25 C26 172.5(4) . . . . ? C17 Fe2 C25 C26 -55.8(6) . . . . ? C20 Fe2 C25 C24 121.1(3) . . . . ? C21 Fe2 C25 C24 161.3(3) . . . . ? C19 Fe2 C25 C24 80.1(3) . . . . ? C22 Fe2 C25 C24 -81.7(3) . . . . ? C23 Fe2 C25 C24 -37.7(3) . . . . ? C26 Fe2 C25 C24 -119.3(4) . . . . ? C18 Fe2 C25 C24 53.3(5) . . . . ? C17 Fe2 C25 C24 -175.1(5) . . . . ? C24 C25 C26 C22 0.5(5) . . . . ? Fe2 C25 C26 C22 -59.3(3) . . . . ? C24 C25 C26 Fe2 59.9(3) . . . . ? C23 C22 C26 C25 -0.3(5) . . . . ? Fe2 C22 C26 C25 59.0(3) . . . . ? C23 C22 C26 Fe2 -59.3(3) . . . . ? C20 Fe2 C26 C25 75.4(3) . . . . ? C21 Fe2 C26 C25 118.9(3) . . . . ? C24 Fe2 C26 C25 -37.9(3) . . . . ? C19 Fe2 C26 C25 41.7(5) . . . . ? C22 Fe2 C26 C25 -119.1(4) . . . . ? C23 Fe2 C26 C25 -81.5(3) . . . . ? C18 Fe2 C26 C25 -168.3(6) . . . . ? C17 Fe2 C26 C25 159.9(2) . . . . ? C20 Fe2 C26 C22 -165.5(3) . . . . ? C21 Fe2 C26 C22 -121.9(3) . . . . ? C25 Fe2 C26 C22 119.1(4) . . . . ? C24 Fe2 C26 C22 81.2(3) . . . . ? C19 Fe2 C26 C22 160.8(4) . . . . ? C23 Fe2 C26 C22 37.6(3) . . . . ? C18 Fe2 C26 C22 -49.2(7) . . . . ? C17 Fe2 C26 C22 -81.0(3) . . . . ? C4 C3 C27 C28 28.7(6) . . . . ? C2 C3 C27 C28 -143.7(4) . . . . ? C4 C3 C27 C31 -159.3(4) . . . . ? C2 C3 C27 C31 28.3(7) . . . . ? C4 C3 C27 Fe3 111.2(4) . . . . ? C2 C3 C27 Fe3 -61.2(5) . . . . ? C33 Fe3 C27 C28 160.7(3) . . . . ? C29 Fe3 C27 C28 -37.4(3) . . . . ? C32 Fe3 C27 C28 117.2(3) . . . . ? C30 Fe3 C27 C28 -81.3(3) . . . . ? C31 Fe3 C27 C28 -118.9(3) . . . . ? C36 Fe3 C27 C28 74.7(3) . . . . ? C34 Fe3 C27 C28 -162.0(5) . . . . ? C35 Fe3 C27 C28 38.2(7) . . . . ? C33 Fe3 C27 C31 -80.4(3) . . . . ? C28 Fe3 C27 C31 118.9(3) . . . . ? C29 Fe3 C27 C31 81.4(3) . . . . ? C32 Fe3 C27 C31 -123.9(3) . . . . ? C30 Fe3 C27 C31 37.6(2) . . . . ? C36 Fe3 C27 C31 -166.4(3) . . . . ? C34 Fe3 C27 C31 -43.1(6) . . . . ? C35 Fe3 C27 C31 157.1(6) . . . . ? C33 Fe3 C27 C3 46.8(4) . . . . ? C28 Fe3 C27 C3 -113.8(4) . . . . ? C29 Fe3 C27 C3 -151.3(4) . . . . ? C32 Fe3 C27 C3 3.4(4) . . . . ? C30 Fe3 C27 C3 164.9(4) . . . . ? C31 Fe3 C27 C3 127.3(4) . . . . ? C36 Fe3 C27 C3 -39.1(4) . . . . ? C34 Fe3 C27 C3 84.2(6) . . . . ? C35 Fe3 C27 C3 -75.6(7) . . . . ? C31 C27 C28 C29 2.2(5) . . . . ? C3 C27 C28 C29 176.1(4) . . . . ? Fe3 C27 C28 C29 59.5(3) . . . . ? C31 C27 C28 Fe3 -57.3(3) . . . . ? C3 C27 C28 Fe3 116.6(4) . . . . ? C33 Fe3 C28 C29 -167.0(6) . . . . ? C32 Fe3 C28 C29 157.4(3) . . . . ? C30 Fe3 C28 C29 -37.8(3) . . . . ? C31 Fe3 C28 C29 -81.7(3) . . . . ? C36 Fe3 C28 C29 114.5(3) . . . . ? C34 Fe3 C28 C29 37.3(8) . . . . ? C35 Fe3 C28 C29 73.0(3) . . . . ? C27 Fe3 C28 C29 -119.9(4) . . . . ? C33 Fe3 C28 C27 -47.1(7) . . . . ? C29 Fe3 C28 C27 119.9(4) . . . . ? C32 Fe3 C28 C27 -82.6(3) . . . . ? C30 Fe3 C28 C27 82.1(3) . . . . ? C31 Fe3 C28 C27 38.2(2) . . . . ? C36 Fe3 C28 C27 -125.6(3) . . . . ? C34 Fe3 C28 C27 157.2(6) . . . . ? C35 Fe3 C28 C27 -167.1(3) . . . . ? C27 C28 C29 C30 -1.3(5) . . . . ? Fe3 C28 C29 C30 59.4(3) . . . . ? C27 C28 C29 Fe3 -60.6(3) . . . . ? C33 Fe3 C29 C30 45.8(7) . . . . ? C28 Fe3 C29 C30 -119.1(4) . . . . ? C32 Fe3 C29 C30 -172.6(4) . . . . ? C31 Fe3 C29 C30 -37.5(2) . . . . ? C36 Fe3 C29 C30 156.9(3) . . . . ? C34 Fe3 C29 C30 74.5(3) . . . . ? C35 Fe3 C29 C30 115.6(3) . . . . ? C27 Fe3 C29 C30 -81.8(3) . . . . ? C33 Fe3 C29 C28 164.9(6) . . . . ? C32 Fe3 C29 C28 -53.5(6) . . . . ? C30 Fe3 C29 C28 119.1(4) . . . . ? C31 Fe3 C29 C28 81.7(3) . . . . ? C36 Fe3 C29 C28 -84.0(3) . . . . ? C34 Fe3 C29 C28 -166.3(3) . . . . ? C35 Fe3 C29 C28 -125.2(3) . . . . ? C27 Fe3 C29 C28 37.4(2) . . . . ? C28 C29 C30 C31 -0.2(5) . . . . ? Fe3 C29 C30 C31 59.1(3) . . . . ? C28 C29 C30 Fe3 -59.2(3) . . . . ? C33 Fe3 C30 C29 -163.2(3) . . . . ? C28 Fe3 C30 C29 37.9(2) . . . . ? C32 Fe3 C30 C29 170.1(6) . . . . ? C31 Fe3 C30 C29 119.8(4) . . . . ? C36 Fe3 C30 C29 -50.6(6) . . . . ? C34 Fe3 C30 C29 -123.0(3) . . . . ? C35 Fe3 C30 C29 -81.1(3) . . . . ? C27 Fe3 C30 C29 81.8(3) . . . . ? C33 Fe3 C30 C31 77.0(3) . . . . ? C28 Fe3 C30 C31 -81.9(3) . . . . ? C29 Fe3 C30 C31 -119.8(4) . . . . ? C32 Fe3 C30 C31 50.3(7) . . . . ? C36 Fe3 C30 C31 -170.3(4) . . . . ? C34 Fe3 C30 C31 117.3(3) . . . . ? C35 Fe3 C30 C31 159.2(3) . . . . ? C27 Fe3 C30 C31 -37.9(2) . . . . ? C29 C30 C31 C27 1.5(5) . . . . ? Fe3 C30 C31 C27 60.5(3) . . . . ? C29 C30 C31 Fe3 -59.0(3) . . . . ? C28 C27 C31 C30 -2.3(5) . . . . ? C3 C27 C31 C30 -175.2(4) . . . . ? Fe3 C27 C31 C30 -59.5(3) . . . . ? C28 C27 C31 Fe3 57.3(3) . . . . ? C3 C27 C31 Fe3 -115.7(5) . . . . ? C33 Fe3 C31 C30 -122.2(3) . . . . ? C28 Fe3 C31 C30 81.5(3) . . . . ? C29 Fe3 C31 C30 37.5(3) . . . . ? C32 Fe3 C31 C30 -163.3(3) . . . . ? C36 Fe3 C31 C30 163.9(7) . . . . ? C34 Fe3 C31 C30 -79.4(3) . . . . ? C35 Fe3 C31 C30 -45.4(5) . . . . ? C27 Fe3 C31 C30 119.3(4) . . . . ? C33 Fe3 C31 C27 118.4(3) . . . . ? C28 Fe3 C31 C27 -37.9(2) . . . . ? C29 Fe3 C31 C27 -81.9(3) . . . . ? C32 Fe3 C31 C27 77.4(3) . . . . ? C30 Fe3 C31 C27 -119.3(4) . . . . ? C36 Fe3 C31 C27 44.6(9) . . . . ? C34 Fe3 C31 C27 161.3(3) . . . . ? C35 Fe3 C31 C27 -164.7(4) . . . . ? C28 Fe3 C32 C33 160.0(3) . . . . ? C29 Fe3 C32 C33 -161.5(4) . . . . ? C30 Fe3 C32 C33 34.8(8) . . . . ? C31 Fe3 C32 C33 73.6(4) . . . . ? C36 Fe3 C32 C33 -119.2(5) . . . . ? C34 Fe3 C32 C33 -37.7(3) . . . . ? C35 Fe3 C32 C33 -81.8(3) . . . . ? C27 Fe3 C32 C33 116.5(3) . . . . ? C33 Fe3 C32 C36 119.2(5) . . . . ? C28 Fe3 C32 C36 -80.8(4) . . . . ? C29 Fe3 C32 C36 -42.3(6) . . . . ? C30 Fe3 C32 C36 154.0(6) . . . . ? C31 Fe3 C32 C36 -167.2(3) . . . . ? C34 Fe3 C32 C36 81.5(3) . . . . ? C35 Fe3 C32 C36 37.5(3) . . . . ? C27 Fe3 C32 C36 -124.2(3) . . . . ? C36 C32 C33 C34 0.5(6) . . . . ? Fe3 C32 C33 C34 60.0(4) . . . . ? C36 C32 C33 Fe3 -59.6(3) . . . . ? C28 Fe3 C33 C32 -48.9(7) . . . . ? C29 Fe3 C33 C32 157.4(6) . . . . ? C30 Fe3 C33 C32 -168.1(3) . . . . ? C31 Fe3 C33 C32 -126.1(3) . . . . ? C36 Fe3 C33 C32 37.8(3) . . . . ? C34 Fe3 C33 C32 119.2(5) . . . . ? C35 Fe3 C33 C32 81.2(3) . . . . ? C27 Fe3 C33 C32 -83.2(4) . . . . ? C28 Fe3 C33 C34 -168.1(5) . . . . ? C29 Fe3 C33 C34 38.2(8) . . . . ? C32 Fe3 C33 C34 -119.2(5) . . . . ? C30 Fe3 C33 C34 72.7(4) . . . . ? C31 Fe3 C33 C34 114.6(4) . . . . ? C36 Fe3 C33 C34 -81.4(4) . . . . ? C35 Fe3 C33 C34 -38.0(3) . . . . ? C27 Fe3 C33 C34 157.6(3) . . . . ? C32 C33 C34 C35 -0.3(6) . . . . ? Fe3 C33 C34 C35 59.5(3) . . . . ? C32 C33 C34 Fe3 -59.7(3) . . . . ? C28 Fe3 C34 C33 166.0(6) . . . . ? C29 Fe3 C34 C33 -165.8(3) . . . . ? C32 Fe3 C34 C33 37.8(4) . . . . ? C30 Fe3 C34 C33 -125.0(4) . . . . ? C31 Fe3 C34 C33 -83.3(4) . . . . ? C36 Fe3 C34 C33 81.9(4) . . . . ? C35 Fe3 C34 C33 118.8(5) . . . . ? C27 Fe3 C34 C33 -52.2(7) . . . . ? C33 Fe3 C34 C35 -118.8(5) . . . . ? C28 Fe3 C34 C35 47.2(8) . . . . ? C29 Fe3 C34 C35 75.4(4) . . . . ? C32 Fe3 C34 C35 -81.0(4) . . . . ? C30 Fe3 C34 C35 116.2(3) . . . . ? C31 Fe3 C34 C35 157.9(3) . . . . ? C36 Fe3 C34 C35 -36.9(3) . . . . ? C27 Fe3 C34 C35 -171.0(4) . . . . ? C33 C34 C35 C36 0.0(6) . . . . ? Fe3 C34 C35 C36 58.9(3) . . . . ? C33 C34 C35 Fe3 -58.9(3) . . . . ? C33 Fe3 C35 C36 -82.1(4) . . . . ? C28 Fe3 C35 C36 77.0(4) . . . . ? C29 Fe3 C35 C36 117.6(3) . . . . ? C32 Fe3 C35 C36 -38.1(3) . . . . ? C30 Fe3 C35 C36 159.7(3) . . . . ? C31 Fe3 C35 C36 -168.3(4) . . . . ? C34 Fe3 C35 C36 -120.0(5) . . . . ? C27 Fe3 C35 C36 47.5(8) . . . . ? C33 Fe3 C35 C34 37.9(3) . . . . ? C28 Fe3 C35 C34 -163.0(3) . . . . ? C29 Fe3 C35 C34 -122.4(3) . . . . ? C32 Fe3 C35 C34 81.9(4) . . . . ? C30 Fe3 C35 C34 -80.3(4) . . . . ? C31 Fe3 C35 C34 -48.3(6) . . . . ? C36 Fe3 C35 C34 120.0(5) . . . . ? C27 Fe3 C35 C34 167.5(6) . . . . ? C34 C35 C36 C32 0.3(6) . . . . ? Fe3 C35 C36 C32 59.1(3) . . . . ? C34 C35 C36 Fe3 -58.7(4) . . . . ? C33 C32 C36 C35 -0.5(6) . . . . ? Fe3 C32 C36 C35 -59.7(3) . . . . ? C33 C32 C36 Fe3 59.2(3) . . . . ? C33 Fe3 C36 C35 81.3(3) . . . . ? C28 Fe3 C36 C35 -122.5(3) . . . . ? C29 Fe3 C36 C35 -79.2(4) . . . . ? C32 Fe3 C36 C35 119.0(5) . . . . ? C30 Fe3 C36 C35 -43.6(6) . . . . ? C31 Fe3 C36 C35 160.6(7) . . . . ? C34 Fe3 C36 C35 37.5(3) . . . . ? C27 Fe3 C36 C35 -164.1(3) . . . . ? C33 Fe3 C36 C32 -37.7(3) . . . . ? C28 Fe3 C36 C32 118.5(3) . . . . ? C29 Fe3 C36 C32 161.8(3) . . . . ? C30 Fe3 C36 C32 -162.7(4) . . . . ? C31 Fe3 C36 C32 41.6(9) . . . . ? C34 Fe3 C36 C32 -81.6(4) . . . . ? C35 Fe3 C36 C32 -119.0(5) . . . . ? C27 Fe3 C36 C32 76.8(4) . . . . ? C3 C4 C37 C38 107.7(4) . . . . ? C5 C4 C37 C38 -55.8(5) . . . . ? C3 C4 C37 C41 -84.2(6) . . . . ? C5 C4 C37 C41 112.3(5) . . . . ? C3 C4 C37 Fe4 24.2(6) . . . . ? C5 C4 C37 Fe4 -139.3(4) . . . . ? C45 Fe4 C37 C38 148.7(6) . . . . ? C40 Fe4 C37 C38 81.4(3) . . . . ? C46 Fe4 C37 C38 -166.7(3) . . . . ? C44 Fe4 C37 C38 -38.1(5) . . . . ? C39 Fe4 C37 C38 37.4(2) . . . . ? C43 Fe4 C37 C38 -79.3(3) . . . . ? C41 Fe4 C37 C38 119.4(3) . . . . ? C42 Fe4 C37 C38 -123.2(3) . . . . ? C45 Fe4 C37 C41 29.3(7) . . . . ? C40 Fe4 C37 C41 -38.0(2) . . . . ? C46 Fe4 C37 C41 73.9(3) . . . . ? C44 Fe4 C37 C41 -157.5(4) . . . . ? C38 Fe4 C37 C41 -119.4(3) . . . . ? C39 Fe4 C37 C41 -82.0(3) . . . . ? C43 Fe4 C37 C41 161.3(3) . . . . ? C42 Fe4 C37 C41 117.5(3) . . . . ? C45 Fe4 C37 C4 -106.9(7) . . . . ? C40 Fe4 C37 C4 -174.2(4) . . . . ? C46 Fe4 C37 C4 -62.2(5) . . . . ? C44 Fe4 C37 C4 66.3(6) . . . . ? C38 Fe4 C37 C4 104.4(5) . . . . ? C39 Fe4 C37 C4 141.8(4) . . . . ? C43 Fe4 C37 C4 25.1(5) . . . . ? C41 Fe4 C37 C4 -136.2(5) . . . . ? C42 Fe4 C37 C4 -18.7(5) . . . . ? C41 C37 C38 C39 -2.6(5) . . . . ? C4 C37 C38 C39 169.1(3) . . . . ? Fe4 C37 C38 C39 -59.7(3) . . . . ? C41 C37 C38 Fe4 57.0(3) . . . . ? C4 C37 C38 Fe4 -131.3(3) . . . . ? C45 Fe4 C38 C39 -41.1(5) . . . . ? C40 Fe4 C38 C39 38.2(2) . . . . ? C46 Fe4 C38 C39 166.2(7) . . . . ? C44 Fe4 C38 C39 -76.8(3) . . . . ? C43 Fe4 C38 C39 -119.4(3) . . . . ? C41 Fe4 C38 C39 82.4(3) . . . . ? C42 Fe4 C38 C39 -159.7(3) . . . . ? C37 Fe4 C38 C39 120.0(3) . . . . ? C45 Fe4 C38 C37 -161.1(4) . . . . ? C40 Fe4 C38 C37 -81.8(3) . . . . ? C46 Fe4 C38 C37 46.2(8) . . . . ? C44 Fe4 C38 C37 163.2(3) . . . . ? C39 Fe4 C38 C37 -120.0(3) . . . . ? C43 Fe4 C38 C37 120.6(3) . . . . ? C41 Fe4 C38 C37 -37.6(2) . . . . ? C42 Fe4 C38 C37 80.3(3) . . . . ? C37 C38 C39 C40 1.8(5) . . . . ? Fe4 C38 C39 C40 -59.3(3) . . . . ? C37 C38 C39 Fe4 61.1(3) . . . . ? C45 Fe4 C39 C38 160.2(3) . . . . ? C40 Fe4 C39 C38 -118.6(4) . . . . ? C46 Fe4 C39 C38 -172.5(4) . . . . ? C44 Fe4 C39 C38 118.9(3) . . . . ? C43 Fe4 C39 C38 80.6(3) . . . . ? C41 Fe4 C39 C38 -80.7(3) . . . . ? C42 Fe4 C39 C38 61.0(6) . . . . ? C37 Fe4 C39 C38 -37.1(2) . . . . ? C45 Fe4 C39 C40 -81.2(3) . . . . ? C46 Fe4 C39 C40 -53.9(5) . . . . ? C44 Fe4 C39 C40 -122.5(3) . . . . ? C38 Fe4 C39 C40 118.6(4) . . . . ? C43 Fe4 C39 C40 -160.9(3) . . . . ? C41 Fe4 C39 C40 37.8(2) . . . . ? C42 Fe4 C39 C40 179.6(5) . . . . ? C37 Fe4 C39 C40 81.5(3) . . . . ? C38 C39 C40 C41 -0.3(5) . . . . ? Fe4 C39 C40 C41 -59.8(3) . . . . ? C38 C39 C40 Fe4 59.5(3) . . . . ? C45 Fe4 C40 C39 114.1(3) . . . . ? C46 Fe4 C40 C39 155.0(3) . . . . ? C44 Fe4 C40 C39 73.7(3) . . . . ? C38 Fe4 C40 C39 -38.1(2) . . . . ? C43 Fe4 C40 C39 49.2(6) . . . . ? C41 Fe4 C40 C39 -119.3(4) . . . . ? C42 Fe4 C40 C39 -179.6(4) . . . . ? C37 Fe4 C40 C39 -81.7(3) . . . . ? C45 Fe4 C40 C41 -126.6(3) . . . . ? C46 Fe4 C40 C41 -85.7(3) . . . . ? C44 Fe4 C40 C41 -167.0(3) . . . . ? C38 Fe4 C40 C41 81.2(3) . . . . ? C39 Fe4 C40 C41 119.3(4) . . . . ? C43 Fe4 C40 C41 168.5(5) . . . . ? C42 Fe4 C40 C41 -60.4(5) . . . . ? C37 Fe4 C40 C41 37.6(2) . . . . ? C39 C40 C41 C37 -1.4(5) . . . . ? Fe4 C40 C41 C37 -61.0(3) . . . . ? C39 C40 C41 Fe4 59.7(3) . . . . ? C38 C37 C41 C40 2.4(5) . . . . ? C4 C37 C41 C40 -166.5(4) . . . . ? Fe4 C37 C41 C40 59.3(3) . . . . ? C38 C37 C41 Fe4 -56.9(3) . . . . ? C4 C37 C41 Fe4 134.2(5) . . . . ? C45 Fe4 C41 C40 70.6(3) . . . . ? C46 Fe4 C41 C40 113.6(3) . . . . ? C44 Fe4 C41 C40 33.9(6) . . . . ? C38 Fe4 C41 C40 -81.6(3) . . . . ? C39 Fe4 C41 C40 -37.7(2) . . . . ? C43 Fe4 C41 C40 -168.2(5) . . . . ? C42 Fe4 C41 C40 155.8(3) . . . . ? C37 Fe4 C41 C40 -119.1(4) . . . . ? C45 Fe4 C41 C37 -170.2(3) . . . . ? C40 Fe4 C41 C37 119.1(4) . . . . ? C46 Fe4 C41 C37 -127.3(3) . . . . ? C44 Fe4 C41 C37 153.1(5) . . . . ? C38 Fe4 C41 C37 37.5(2) . . . . ? C39 Fe4 C41 C37 81.4(2) . . . . ? C43 Fe4 C41 C37 -49.0(6) . . . . ? C42 Fe4 C41 C37 -85.0(3) . . . . ? C45 Fe4 C42 C43 -81.5(3) . . . . ? C40 Fe4 C42 C43 -154.9(4) . . . . ? C46 Fe4 C42 C43 -119.9(4) . . . . ? C44 Fe4 C42 C43 -37.3(3) . . . . ? C38 Fe4 C42 C43 72.6(3) . . . . ? C39 Fe4 C42 C43 25.9(7) . . . . ? C41 Fe4 C42 C43 161.2(3) . . . . ? C37 Fe4 C42 C43 116.6(3) . . . . ? C45 Fe4 C42 C46 38.4(3) . . . . ? C40 Fe4 C42 C46 -35.0(6) . . . . ? C44 Fe4 C42 C46 82.5(3) . . . . ? C38 Fe4 C42 C46 -167.5(3) . . . . ? C39 Fe4 C42 C46 145.7(5) . . . . ? C43 Fe4 C42 C46 119.9(4) . . . . ? C41 Fe4 C42 C46 -79.0(3) . . . . ? C37 Fe4 C42 C46 -123.6(3) . . . . ? C46 C42 C43 C44 0.7(5) . . . . ? Fe4 C42 C43 C44 59.5(3) . . . . ? C46 C42 C43 Fe4 -58.8(3) . . . . ? C45 Fe4 C43 C42 81.4(3) . . . . ? C40 Fe4 C43 C42 153.0(5) . . . . ? C46 Fe4 C43 C42 37.2(3) . . . . ? C44 Fe4 C43 C42 119.4(4) . . . . ? C38 Fe4 C43 C42 -127.7(3) . . . . ? C39 Fe4 C43 C42 -170.7(3) . . . . ? C41 Fe4 C43 C42 -48.9(6) . . . . ? C37 Fe4 C43 C42 -85.3(3) . . . . ? C45 Fe4 C43 C44 -38.0(3) . . . . ? C40 Fe4 C43 C44 33.5(6) . . . . ? C46 Fe4 C43 C44 -82.2(3) . . . . ? C38 Fe4 C43 C44 112.8(3) . . . . ? C39 Fe4 C43 C44 69.9(3) . . . . ? C41 Fe4 C43 C44 -168.4(5) . . . . ? C42 Fe4 C43 C44 -119.4(4) . . . . ? C37 Fe4 C43 C44 155.3(3) . . . . ? C42 C43 C44 C45 -0.3(5) . . . . ? Fe4 C43 C44 C45 59.4(3) . . . . ? C42 C43 C44 Fe4 -59.7(3) . . . . ? C45 Fe4 C44 C43 118.9(4) . . . . ? C40 Fe4 C44 C43 -166.5(3) . . . . ? C46 Fe4 C44 C43 80.8(3) . . . . ? C38 Fe4 C44 C43 -85.4(3) . . . . ? C39 Fe4 C44 C43 -126.2(3) . . . . ? C41 Fe4 C44 C43 168.1(5) . . . . ? C42 Fe4 C44 C43 37.2(3) . . . . ? C37 Fe4 C44 C43 -58.1(5) . . . . ? C40 Fe4 C44 C45 74.6(3) . . . . ? C46 Fe4 C44 C45 -38.1(3) . . . . ? C38 Fe4 C44 C45 155.7(3) . . . . ? C39 Fe4 C44 C45 114.9(3) . . . . ? C43 Fe4 C44 C45 -118.9(4) . . . . ? C41 Fe4 C44 C45 49.2(6) . . . . ? C42 Fe4 C44 C45 -81.7(3) . . . . ? C37 Fe4 C44 C45 -177.0(4) . . . . ? C43 C44 C45 C46 -0.2(5) . . . . ? Fe4 C44 C45 C46 59.8(3) . . . . ? C43 C44 C45 Fe4 -60.0(3) . . . . ? C40 Fe4 C45 C44 -121.9(3) . . . . ? C46 Fe4 C45 C44 118.5(4) . . . . ? C38 Fe4 C45 C44 -51.4(5) . . . . ? C39 Fe4 C45 C44 -80.1(3) . . . . ? C43 Fe4 C45 C44 37.4(3) . . . . ? C41 Fe4 C45 C44 -161.6(3) . . . . ? C42 Fe4 C45 C44 80.6(3) . . . . ? C37 Fe4 C45 C44 175.7(5) . . . . ? C40 Fe4 C45 C46 119.6(3) . . . . ? C44 Fe4 C45 C46 -118.5(4) . . . . ? C38 Fe4 C45 C46 -169.9(4) . . . . ? C39 Fe4 C45 C46 161.4(3) . . . . ? C43 Fe4 C45 C46 -81.1(3) . . . . ? C41 Fe4 C45 C46 79.9(3) . . . . ? C42 Fe4 C45 C46 -37.9(3) . . . . ? C37 Fe4 C45 C46 57.2(7) . . . . ? C43 C42 C46 C45 -0.8(5) . . . . ? Fe4 C42 C46 C45 -60.0(3) . . . . ? C43 C42 C46 Fe4 59.2(3) . . . . ? C44 C45 C46 C42 0.6(5) . . . . ? Fe4 C45 C46 C42 60.6(3) . . . . ? C44 C45 C46 Fe4 -60.0(3) . . . . ? C45 Fe4 C46 C42 -118.2(4) . . . . ? C40 Fe4 C46 C42 165.1(3) . . . . ? C44 Fe4 C46 C42 -80.2(3) . . . . ? C38 Fe4 C46 C42 42.9(9) . . . . ? C39 Fe4 C46 C42 -157.3(4) . . . . ? C43 Fe4 C46 C42 -36.9(3) . . . . ? C41 Fe4 C46 C42 121.2(3) . . . . ? C37 Fe4 C46 C42 79.7(3) . . . . ? C40 Fe4 C46 C45 -76.6(3) . . . . ? C44 Fe4 C46 C45 38.1(3) . . . . ? C38 Fe4 C46 C45 161.1(7) . . . . ? C39 Fe4 C46 C45 -39.0(5) . . . . ? C43 Fe4 C46 C45 81.3(3) . . . . ? C41 Fe4 C46 C45 -120.5(3) . . . . ? C42 Fe4 C46 C45 118.2(4) . . . . ? C37 Fe4 C46 C45 -162.0(3) . . . . ? C6 C5 C47 C48 27.8(6) . . . . ? C4 C5 C47 C48 -144.2(4) . . . . ? C6 C5 C47 C51 -161.4(4) . . . . ? C4 C5 C47 C51 26.6(6) . . . . ? C6 C5 C47 Fe5 110.5(4) . . . . ? C4 C5 C47 Fe5 -61.6(5) . . . . ? C49 Fe5 C47 C48 -37.2(2) . . . . ? C52 Fe5 C47 C48 122.3(3) . . . . ? C55 Fe5 C47 C48 -161.9(5) . . . . ? C50 Fe5 C47 C48 -80.8(3) . . . . ? C56 Fe5 C47 C48 164.1(3) . . . . ? C51 Fe5 C47 C48 -118.2(3) . . . . ? C54 Fe5 C47 C48 45.3(5) . . . . ? C53 Fe5 C47 C48 79.8(3) . . . . ? C48 Fe5 C47 C51 118.2(3) . . . . ? C49 Fe5 C47 C51 81.0(3) . . . . ? C52 Fe5 C47 C51 -119.5(3) . . . . ? C55 Fe5 C47 C51 -43.7(6) . . . . ? C50 Fe5 C47 C51 37.4(2) . . . . ? C56 Fe5 C47 C51 -77.7(3) . . . . ? C54 Fe5 C47 C51 163.5(4) . . . . ? C53 Fe5 C47 C51 -162.0(3) . . . . ? C48 Fe5 C47 C5 -115.6(4) . . . . ? C49 Fe5 C47 C5 -152.8(4) . . . . ? C52 Fe5 C47 C5 6.7(4) . . . . ? C55 Fe5 C47 C5 82.5(6) . . . . ? C50 Fe5 C47 C5 163.6(4) . . . . ? C56 Fe5 C47 C5 48.5(4) . . . . ? C51 Fe5 C47 C5 126.2(4) . . . . ? C54 Fe5 C47 C5 -70.3(6) . . . . ? C53 Fe5 C47 C5 -35.8(4) . . . . ? C51 C47 C48 C49 1.3(5) . . . . ? C5 C47 C48 C49 174.2(4) . . . . ? Fe5 C47 C48 C49 59.5(3) . . . . ? C51 C47 C48 Fe5 -58.2(3) . . . . ? C5 C47 C48 Fe5 114.7(4) . . . . ? C52 Fe5 C48 C49 162.7(3) . . . . ? C55 Fe5 C48 C49 44.9(6) . . . . ? C50 Fe5 C48 C49 -37.6(2) . . . . ? C56 Fe5 C48 C49 -164.4(5) . . . . ? C51 Fe5 C48 C49 -81.5(3) . . . . ? C54 Fe5 C48 C49 78.6(3) . . . . ? C53 Fe5 C48 C49 120.8(3) . . . . ? C47 Fe5 C48 C49 -120.0(3) . . . . ? C49 Fe5 C48 C47 120.0(3) . . . . ? C52 Fe5 C48 C47 -77.3(3) . . . . ? C55 Fe5 C48 C47 164.9(4) . . . . ? C50 Fe5 C48 C47 82.4(3) . . . . ? C56 Fe5 C48 C47 -44.4(7) . . . . ? C51 Fe5 C48 C47 38.4(2) . . . . ? C54 Fe5 C48 C47 -161.4(2) . . . . ? C53 Fe5 C48 C47 -119.2(3) . . . . ? C47 C48 C49 C50 -0.8(5) . . . . ? Fe5 C48 C49 C50 59.7(3) . . . . ? C47 C48 C49 Fe5 -60.5(3) . . . . ? C48 Fe5 C49 C50 -119.2(4) . . . . ? C52 Fe5 C49 C50 -166.3(5) . . . . ? C55 Fe5 C49 C50 79.7(3) . . . . ? C56 Fe5 C49 C50 47.9(6) . . . . ? C51 Fe5 C49 C50 -37.7(2) . . . . ? C54 Fe5 C49 C50 121.5(3) . . . . ? C53 Fe5 C49 C50 162.5(3) . . . . ? C47 Fe5 C49 C50 -81.9(3) . . . . ? C52 Fe5 C49 C48 -47.1(6) . . . . ? C55 Fe5 C49 C48 -161.1(3) . . . . ? C50 Fe5 C49 C48 119.2(4) . . . . ? C56 Fe5 C49 C48 167.2(4) . . . . ? C51 Fe5 C49 C48 81.5(3) . . . . ? C54 Fe5 C49 C48 -119.3(3) . . . . ? C53 Fe5 C49 C48 -78.3(3) . . . . ? C47 Fe5 C49 C48 37.4(2) . . . . ? C48 C49 C50 C51 0.0(5) . . . . ? Fe5 C49 C50 C51 59.4(3) . . . . ? C48 C49 C50 Fe5 -59.4(3) . . . . ? C48 Fe5 C50 C49 37.7(2) . . . . ? C52 Fe5 C50 C49 167.8(5) . . . . ? C55 Fe5 C50 C49 -118.2(3) . . . . ? C56 Fe5 C50 C49 -160.0(3) . . . . ? C51 Fe5 C50 C49 119.3(4) . . . . ? C54 Fe5 C50 C49 -76.6(3) . . . . ? C53 Fe5 C50 C49 -45.6(6) . . . . ? C47 Fe5 C50 C49 81.7(3) . . . . ? C48 Fe5 C50 C51 -81.6(3) . . . . ? C49 Fe5 C50 C51 -119.3(4) . . . . ? C52 Fe5 C50 C51 48.5(6) . . . . ? C55 Fe5 C50 C51 122.5(3) . . . . ? C56 Fe5 C50 C51 80.7(3) . . . . ? C54 Fe5 C50 C51 164.0(2) . . . . ? C53 Fe5 C50 C51 -164.9(5) . . . . ? C47 Fe5 C50 C51 -37.6(2) . . . . ? C49 C50 C51 C47 0.9(5) . . . . ? Fe5 C50 C51 C47 60.1(3) . . . . ? C49 C50 C51 Fe5 -59.2(3) . . . . ? C48 C47 C51 C50 -1.3(4) . . . . ? C5 C47 C51 C50 -173.3(4) . . . . ? Fe5 C47 C51 C50 -59.3(3) . . . . ? C48 C47 C51 Fe5 57.9(3) . . . . ? C5 C47 C51 Fe5 -114.0(4) . . . . ? C48 Fe5 C51 C50 81.4(3) . . . . ? C49 Fe5 C51 C50 37.5(2) . . . . ? C52 Fe5 C51 C50 -160.5(3) . . . . ? C55 Fe5 C51 C50 -76.2(3) . . . . ? C56 Fe5 C51 C50 -118.3(3) . . . . ? C54 Fe5 C51 C50 -41.9(6) . . . . ? C53 Fe5 C51 C50 165.4(5) . . . . ? C47 Fe5 C51 C50 119.7(3) . . . . ? C48 Fe5 C51 C47 -38.3(2) . . . . ? C49 Fe5 C51 C47 -82.2(3) . . . . ? C52 Fe5 C51 C47 79.8(3) . . . . ? C55 Fe5 C51 C47 164.1(2) . . . . ? C50 Fe5 C51 C47 -119.7(3) . . . . ? C56 Fe5 C51 C47 122.0(3) . . . . ? C54 Fe5 C51 C47 -161.6(5) . . . . ? C53 Fe5 C51 C47 45.7(6) . . . . ? C48 Fe5 C52 C56 164.4(3) . . . . ? C49 Fe5 C52 C56 -160.2(5) . . . . ? C55 Fe5 C52 C56 -37.6(3) . . . . ? C50 Fe5 C52 C56 44.0(6) . . . . ? C51 Fe5 C52 C56 79.5(3) . . . . ? C54 Fe5 C52 C56 -81.4(3) . . . . ? C53 Fe5 C52 C56 -118.7(4) . . . . ? C47 Fe5 C52 C56 122.3(3) . . . . ? C48 Fe5 C52 C53 -76.9(3) . . . . ? C49 Fe5 C52 C53 -41.5(7) . . . . ? C55 Fe5 C52 C53 81.1(3) . . . . ? C50 Fe5 C52 C53 162.7(4) . . . . ? C56 Fe5 C52 C53 118.7(4) . . . . ? C51 Fe5 C52 C53 -161.8(3) . . . . ? C54 Fe5 C52 C53 37.3(3) . . . . ? C47 Fe5 C52 C53 -119.0(3) . . . . ? C56 C52 C53 C54 0.8(5) . . . . ? Fe5 C52 C53 C54 -59.2(3) . . . . ? C56 C52 C53 Fe5 60.0(3) . . . . ? C48 Fe5 C53 C54 -117.9(3) . . . . ? C49 Fe5 C53 C54 -75.8(3) . . . . ? C52 Fe5 C53 C54 119.6(4) . . . . ? C55 Fe5 C53 C54 37.8(3) . . . . ? C50 Fe5 C53 C54 -42.0(7) . . . . ? C56 Fe5 C53 C54 81.7(3) . . . . ? C51 Fe5 C53 C54 165.8(4) . . . . ? C47 Fe5 C53 C54 -160.4(3) . . . . ? C48 Fe5 C53 C52 122.5(3) . . . . ? C49 Fe5 C53 C52 164.6(3) . . . . ? C55 Fe5 C53 C52 -81.8(3) . . . . ? C50 Fe5 C53 C52 -161.6(5) . . . . ? C56 Fe5 C53 C52 -37.9(3) . . . . ? C51 Fe5 C53 C52 46.2(6) . . . . ? C54 Fe5 C53 C52 -119.6(4) . . . . ? C47 Fe5 C53 C52 80.0(3) . . . . ? C52 C53 C54 C55 -0.4(5) . . . . ? Fe5 C53 C54 C55 -59.2(3) . . . . ? C52 C53 C54 Fe5 58.8(3) . . . . ? C48 Fe5 C54 C53 80.6(3) . . . . ? C49 Fe5 C54 C53 122.4(3) . . . . ? C52 Fe5 C54 C53 -37.6(3) . . . . ? C55 Fe5 C54 C53 -119.0(4) . . . . ? C50 Fe5 C54 C53 163.7(3) . . . . ? C56 Fe5 C54 C53 -81.3(3) . . . . ? C51 Fe5 C54 C53 -165.0(5) . . . . ? C47 Fe5 C54 C53 47.6(6) . . . . ? C48 Fe5 C54 C55 -160.4(3) . . . . ? C49 Fe5 C54 C55 -118.6(3) . . . . ? C52 Fe5 C54 C55 81.4(3) . . . . ? C50 Fe5 C54 C55 -77.3(3) . . . . ? C56 Fe5 C54 C55 37.7(3) . . . . ? C51 Fe5 C54 C55 -46.0(6) . . . . ? C53 Fe5 C54 C55 119.0(4) . . . . ? C47 Fe5 C54 C55 166.6(4) . . . . ? C53 C54 C55 C56 -0.2(5) . . . . ? Fe5 C54 C55 C56 -59.7(3) . . . . ? C53 C54 C55 Fe5 59.5(3) . . . . ? C48 Fe5 C55 C56 165.9(4) . . . . ? C49 Fe5 C55 C56 -161.6(3) . . . . ? C52 Fe5 C55 C56 37.6(3) . . . . ? C50 Fe5 C55 C56 -119.7(3) . . . . ? C51 Fe5 C55 C56 -78.2(3) . . . . ? C54 Fe5 C55 C56 119.2(4) . . . . ? C53 Fe5 C55 C56 81.6(3) . . . . ? C47 Fe5 C55 C56 -45.1(7) . . . . ? C48 Fe5 C55 C54 46.7(6) . . . . ? C49 Fe5 C55 C54 79.2(3) . . . . ? C52 Fe5 C55 C54 -81.7(3) . . . . ? C50 Fe5 C55 C54 121.1(3) . . . . ? C56 Fe5 C55 C54 -119.2(4) . . . . ? C51 Fe5 C55 C54 162.6(3) . . . . ? C53 Fe5 C55 C54 -37.7(3) . . . . ? C47 Fe5 C55 C54 -164.4(5) . . . . ? C53 C52 C56 C55 -0.9(5) . . . . ? Fe5 C52 C56 C55 59.2(3) . . . . ? C53 C52 C56 Fe5 -60.1(3) . . . . ? C54 C55 C56 C52 0.6(5) . . . . ? Fe5 C55 C56 C52 -59.2(3) . . . . ? C54 C55 C56 Fe5 59.8(3) . . . . ? C48 Fe5 C56 C52 -43.5(7) . . . . ? C49 Fe5 C56 C52 163.2(4) . . . . ? C55 Fe5 C56 C52 119.3(4) . . . . ? C50 Fe5 C56 C52 -162.2(3) . . . . ? C51 Fe5 C56 C52 -119.5(3) . . . . ? C54 Fe5 C56 C52 81.7(3) . . . . ? C53 Fe5 C56 C52 38.0(3) . . . . ? C47 Fe5 C56 C52 -77.1(3) . . . . ? C48 Fe5 C56 C55 -162.8(5) . . . . ? C49 Fe5 C56 C55 43.9(6) . . . . ? C52 Fe5 C56 C55 -119.3(4) . . . . ? C50 Fe5 C56 C55 78.5(3) . . . . ? C51 Fe5 C56 C55 121.2(3) . . . . ? C54 Fe5 C56 C55 -37.6(3) . . . . ? C53 Fe5 C56 C55 -81.3(3) . . . . ? C47 Fe5 C56 C55 163.6(3) . . . . ? C5 C6 C57 C58 -85.8(6) . . . . ? C1 C6 C57 C58 111.8(5) . . . . ? C5 C6 C57 C61 105.6(4) . . . . ? C1 C6 C57 C61 -56.8(5) . . . . ? C5 C6 C57 Fe6 22.6(6) . . . . ? C1 C6 C57 Fe6 -139.9(3) . . . . ? C61 Fe6 C57 C58 -118.8(3) . . . . ? C60 Fe6 C57 C58 -81.2(3) . . . . ? C65 Fe6 C57 C58 -144.2(7) . . . . ? C64 Fe6 C57 C58 46.0(5) . . . . ? C66 Fe6 C57 C58 172.1(3) . . . . ? C59 Fe6 C57 C58 -37.4(2) . . . . ? C62 Fe6 C57 C58 129.6(3) . . . . ? C63 Fe6 C57 C58 85.4(3) . . . . ? C60 Fe6 C57 C61 37.6(2) . . . . ? C65 Fe6 C57 C61 -25.5(8) . . . . ? C64 Fe6 C57 C61 164.8(4) . . . . ? C66 Fe6 C57 C61 -69.1(3) . . . . ? C59 Fe6 C57 C61 81.4(3) . . . . ? C62 Fe6 C57 C61 -111.7(3) . . . . ? C63 Fe6 C57 C61 -155.8(2) . . . . ? C58 Fe6 C57 C61 118.8(3) . . . . ? C61 Fe6 C57 C6 104.8(5) . . . . ? C60 Fe6 C57 C6 142.4(4) . . . . ? C65 Fe6 C57 C6 79.3(8) . . . . ? C64 Fe6 C57 C6 -90.5(5) . . . . ? C66 Fe6 C57 C6 35.7(5) . . . . ? C59 Fe6 C57 C6 -173.8(4) . . . . ? C62 Fe6 C57 C6 -6.9(4) . . . . ? C63 Fe6 C57 C6 -51.1(5) . . . . ? C58 Fe6 C57 C6 -136.4(5) . . . . ? C61 C57 C58 C59 1.6(4) . . . . ? C6 C57 C58 C59 -167.8(4) . . . . ? Fe6 C57 C58 C59 59.0(3) . . . . ? C61 C57 C58 Fe6 -57.4(3) . . . . ? C6 C57 C58 Fe6 133.3(5) . . . . ? C61 Fe6 C58 C59 -81.8(3) . . . . ? C60 Fe6 C58 C59 -37.4(2) . . . . ? C65 Fe6 C58 C59 44.3(4) . . . . ? C64 Fe6 C58 C59 81.9(3) . . . . ? C66 Fe6 C58 C59 -154.3(9) . . . . ? C62 Fe6 C58 C59 166.7(3) . . . . ? C63 Fe6 C58 C59 125.8(3) . . . . ? C57 Fe6 C58 C59 -120.0(3) . . . . ? C61 Fe6 C58 C57 38.3(2) . . . . ? C60 Fe6 C58 C57 82.6(3) . . . . ? C65 Fe6 C58 C57 164.3(3) . . . . ? C64 Fe6 C58 C57 -158.0(2) . . . . ? C66 Fe6 C58 C57 -34.3(10) . . . . ? C59 Fe6 C58 C57 120.0(3) . . . . ? C62 Fe6 C58 C57 -73.3(3) . . . . ? C63 Fe6 C58 C57 -114.2(3) . . . . ? C57 C58 C59 C60 -1.3(5) . . . . ? Fe6 C58 C59 C60 58.6(3) . . . . ? C57 C58 C59 Fe6 -59.9(3) . . . . ? C61 Fe6 C59 C60 -38.6(2) . . . . ? C65 Fe6 C59 C60 83.0(3) . . . . ? C64 Fe6 C59 C60 125.5(3) . . . . ? C66 Fe6 C59 C60 51.3(4) . . . . ? C62 Fe6 C59 C60 -174.8(8) . . . . ? C63 Fe6 C59 C60 164.2(3) . . . . ? C58 Fe6 C59 C60 -119.9(4) . . . . ? C57 Fe6 C59 C60 -82.8(3) . . . . ? C61 Fe6 C59 C58 81.3(3) . . . . ? C60 Fe6 C59 C58 119.9(4) . . . . ? C65 Fe6 C59 C58 -157.2(2) . . . . ? C64 Fe6 C59 C58 -114.6(3) . . . . ? C66 Fe6 C59 C58 171.1(3) . . . . ? C62 Fe6 C59 C58 -55.0(9) . . . . ? C63 Fe6 C59 C58 -76.0(3) . . . . ? C57 Fe6 C59 C58 37.1(2) . . . . ? C58 C59 C60 C61 0.5(5) . . . . ? Fe6 C59 C60 C61 59.6(3) . . . . ? C58 C59 C60 Fe6 -59.2(3) . . . . ? C61 Fe6 C60 C59 118.2(4) . . . . ? C65 Fe6 C60 C59 -111.6(3) . . . . ? C64 Fe6 C60 C59 -72.8(3) . . . . ? C66 Fe6 C60 C59 -153.2(3) . . . . ? C62 Fe6 C60 C59 177.7(3) . . . . ? C63 Fe6 C60 C59 -52.0(7) . . . . ? C58 Fe6 C60 C59 37.4(2) . . . . ? C57 Fe6 C60 C59 80.7(3) . . . . ? C65 Fe6 C60 C61 130.1(3) . . . . ? C64 Fe6 C60 C61 169.0(3) . . . . ? C66 Fe6 C60 C61 88.6(3) . . . . ? C59 Fe6 C60 C61 -118.2(4) . . . . ? C62 Fe6 C60 C61 59.5(4) . . . . ? C63 Fe6 C60 C61 -170.2(6) . . . . ? C58 Fe6 C60 C61 -80.9(3) . . . . ? C57 Fe6 C60 C61 -37.5(2) . . . . ? C59 C60 C61 C57 0.5(5) . . . . ? Fe6 C60 C61 C57 60.7(3) . . . . ? C59 C60 C61 Fe6 -60.2(3) . . . . ? C58 C57 C61 C60 -1.3(4) . . . . ? C6 C57 C61 C60 170.7(3) . . . . ? Fe6 C57 C61 C60 -59.5(3) . . . . ? C58 C57 C61 Fe6 58.2(3) . . . . ? C6 C57 C61 Fe6 -129.8(3) . . . . ? C65 Fe6 C61 C60 -67.3(3) . . . . ? C64 Fe6 C61 C60 -34.3(7) . . . . ? C66 Fe6 C61 C60 -108.6(3) . . . . ? C59 Fe6 C61 C60 38.2(2) . . . . ? C62 Fe6 C61 C60 -151.5(3) . . . . ? C63 Fe6 C61 C60 173.9(4) . . . . ? C58 Fe6 C61 C60 82.2(3) . . . . ? C57 Fe6 C61 C60 119.8(3) . . . . ? C60 Fe6 C61 C57 -119.8(3) . . . . ? C65 Fe6 C61 C57 172.8(2) . . . . ? C64 Fe6 C61 C57 -154.1(6) . . . . ? C66 Fe6 C61 C57 131.6(2) . . . . ? C59 Fe6 C61 C57 -81.6(3) . . . . ? C62 Fe6 C61 C57 88.7(3) . . . . ? C63 Fe6 C61 C57 54.1(5) . . . . ? C58 Fe6 C61 C57 -37.7(2) . . . . ? C61 Fe6 C62 C63 -157.7(3) . . . . ? C60 Fe6 C62 C63 161.4(3) . . . . ? C65 Fe6 C62 C63 81.6(3) . . . . ? C64 Fe6 C62 C63 37.7(3) . . . . ? C66 Fe6 C62 C63 119.2(4) . . . . ? C59 Fe6 C62 C63 -25.7(9) . . . . ? C58 Fe6 C62 C63 -71.1(3) . . . . ? C57 Fe6 C62 C63 -112.9(3) . . . . ? C61 Fe6 C62 C66 83.1(3) . . . . ? C60 Fe6 C62 C66 42.2(5) . . . . ? C65 Fe6 C62 C66 -37.6(3) . . . . ? C64 Fe6 C62 C66 -81.5(3) . . . . ? C59 Fe6 C62 C66 -144.9(8) . . . . ? C63 Fe6 C62 C66 -119.2(4) . . . . ? C58 Fe6 C62 C66 169.7(3) . . . . ? C57 Fe6 C62 C66 127.9(3) . . . . ? C66 C62 C63 C64 0.2(5) . . . . ? Fe6 C62 C63 C64 -59.1(3) . . . . ? C66 C62 C63 Fe6 59.3(3) . . . . ? C61 Fe6 C63 C64 168.4(4) . . . . ? C60 Fe6 C63 C64 -26.5(8) . . . . ? C65 Fe6 C63 C64 37.6(3) . . . . ? C66 Fe6 C63 C64 81.4(3) . . . . ? C59 Fe6 C63 C64 -67.5(3) . . . . ? C62 Fe6 C63 C64 119.2(4) . . . . ? C58 Fe6 C63 C64 -109.9(3) . . . . ? C57 Fe6 C63 C64 -153.4(3) . . . . ? C61 Fe6 C63 C62 49.2(5) . . . . ? C60 Fe6 C63 C62 -145.7(6) . . . . ? C65 Fe6 C63 C62 -81.5(3) . . . . ? C64 Fe6 C63 C62 -119.2(4) . . . . ? C66 Fe6 C63 C62 -37.7(3) . . . . ? C59 Fe6 C63 C62 173.3(2) . . . . ? C58 Fe6 C63 C62 130.9(3) . . . . ? C57 Fe6 C63 C62 87.4(3) . . . . ? C62 C63 C64 C65 0.0(5) . . . . ? Fe6 C63 C64 C65 -59.3(3) . . . . ? C62 C63 C64 Fe6 59.3(3) . . . . ? C61 Fe6 C64 C65 -42.2(8) . . . . ? C60 Fe6 C64 C65 -69.1(3) . . . . ? C66 Fe6 C64 C65 37.8(3) . . . . ? C59 Fe6 C64 C65 -109.6(3) . . . . ? C62 Fe6 C64 C65 81.7(3) . . . . ? C63 Fe6 C64 C65 119.4(4) . . . . ? C58 Fe6 C64 C65 -151.8(3) . . . . ? C57 Fe6 C64 C65 176.4(3) . . . . ? C61 Fe6 C64 C63 -161.6(6) . . . . ? C60 Fe6 C64 C63 171.5(3) . . . . ? C65 Fe6 C64 C63 -119.4(4) . . . . ? C66 Fe6 C64 C63 -81.6(3) . . . . ? C59 Fe6 C64 C63 131.0(3) . . . . ? C62 Fe6 C64 C63 -37.7(3) . . . . ? C58 Fe6 C64 C63 88.8(3) . . . . ? C57 Fe6 C64 C63 57.0(5) . . . . ? C63 C64 C65 C66 -0.1(5) . . . . ? Fe6 C64 C65 C66 -59.7(3) . . . . ? C63 C64 C65 Fe6 59.6(3) . . . . ? C61 Fe6 C65 C66 -74.4(3) . . . . ? C60 Fe6 C65 C66 -113.2(3) . . . . ? C64 Fe6 C65 C66 119.0(4) . . . . ? C59 Fe6 C65 C66 -155.1(3) . . . . ? C62 Fe6 C65 C66 37.7(3) . . . . ? C63 Fe6 C65 C66 81.4(3) . . . . ? C58 Fe6 C65 C66 174.8(3) . . . . ? C57 Fe6 C65 C66 -53.8(8) . . . . ? C61 Fe6 C65 C64 166.6(3) . . . . ? C60 Fe6 C65 C64 127.8(3) . . . . ? C66 Fe6 C65 C64 -119.0(4) . . . . ? C59 Fe6 C65 C64 85.9(3) . . . . ? C62 Fe6 C65 C64 -81.3(3) . . . . ? C63 Fe6 C65 C64 -37.6(3) . . . . ? C58 Fe6 C65 C64 55.8(5) . . . . ? C57 Fe6 C65 C64 -172.8(6) . . . . ? C64 C65 C66 C62 0.2(5) . . . . ? Fe6 C65 C66 C62 -59.4(3) . . . . ? C64 C65 C66 Fe6 59.7(3) . . . . ? C63 C62 C66 C65 -0.2(5) . . . . ? Fe6 C62 C66 C65 59.3(3) . . . . ? C63 C62 C66 Fe6 -59.5(3) . . . . ? C61 Fe6 C66 C65 125.5(3) . . . . ? C60 Fe6 C66 C65 81.7(3) . . . . ? C64 Fe6 C66 C65 -37.9(3) . . . . ? C59 Fe6 C66 C65 47.2(5) . . . . ? C62 Fe6 C66 C65 -119.3(4) . . . . ? C63 Fe6 C66 C65 -81.7(3) . . . . ? C58 Fe6 C66 C65 -165.6(9) . . . . ? C57 Fe6 C66 C65 165.7(3) . . . . ? C61 Fe6 C66 C62 -115.2(3) . . . . ? C60 Fe6 C66 C62 -159.0(3) . . . . ? C65 Fe6 C66 C62 119.3(4) . . . . ? C64 Fe6 C66 C62 81.4(3) . . . . ? C59 Fe6 C66 C62 166.5(3) . . . . ? C63 Fe6 C66 C62 37.6(3) . . . . ? C58 Fe6 C66 C62 -46.3(11) . . . . ? C57 Fe6 C66 C62 -75.0(3) . . . . ? C6S C1S C2S C3S -2.7(10) . . . . ? C1S C2S C3S C4S 1.6(10) . . . . ? C2S C3S C4S C5S 0.4(9) . . . . ? C3S C4S C5S C6S -1.3(9) . . . . ? C4S C5S C6S C1S 0.1(10) . . . . ? C2S C1S C6S C5S 1.9(10) . . . . ? data_1b _database_code_depnum_ccdc_archive 'CCDC 603716' _chemical_name_systematic ; hexaferrocenylbenzene, 1,2-dichlorobenzene solvate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H54 Fe6, 0.5(C6 H4 Cl2)' _chemical_formula_sum 'C69 H56 Cl Fe6' _chemical_formula_weight 1255.69 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' Cl Cl 0.1484 0.1585 '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 'I 2/a' _symmetry_space_group_name_Hall '-I 2ya' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 44.218(11) _cell_length_b 11.535(2) _cell_length_c 22.898(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.960(9) _cell_angle_gamma 90.00 _cell_volume 11651(4) _cell_formula_units_Z 8 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 4783 _cell_measurement_theta_min 2.66 _cell_measurement_theta_max 22.98 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5144 _exptl_absorpt_coefficient_mu 1.541 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.813 _exptl_absorpt_correction_T_max 0.985 _exptl_absorpt_process_details ; Correction applied by SADABS - the transmission factors are not real since they include corrections for beam decay and possibly crystal decay (the two cannot be distinguished). The numbers listed in the CIF are those calculated by SHELXL. ; _exptl_special_details ; Dichloromethane molecule included with 50% occupancy to provide satisfactory displacement parameters. Voids remain within the structure in the solvent region. The residual electron density also lies here. Thus, there is likely to be more solvent molecules, but these cannot be resolved. ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.6850 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Daresbury SRS, Station 9.8' _diffrn_radiation_monochromator 'Silicon 111' _diffrn_measurement_device_type 'Bruker SMART Proteum 200 CCD' _diffrn_measurement_method 'Thin slice \w-scans' _diffrn_detector_area_resol_mean 25.6 _diffrn_standards_number 0 _diffrn_reflns_number 29260 _diffrn_reflns_av_R_equivalents 0.0838 _diffrn_reflns_av_sigmaI/netI 0.0849 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.53 _diffrn_reflns_theta_max 23.29 _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 23.29 _diffrn_measured_fraction_theta_full 0.979 _reflns_number_total 8218 _reflns_number_gt 5820 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART v.5.627 (Bruker AXS, 2001)' _computing_cell_refinement 'Bruker SAINT v.6.28a (Bruker AXS, 2001)' _computing_data_reduction 'Bruker SAINT v.6.28a (Bruker AXS, 2001)' _computing_structure_solution 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_molecular_graphics 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_publication_material 'SHELXTL v.6.10 (Sheldrick, 2000)' _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^)+(0.1624P)^2^+214.3380P] 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 8218 _refine_ls_number_parameters 674 _refine_ls_number_restraints 399 _refine_ls_R_factor_all 0.1325 _refine_ls_R_factor_gt 0.1051 _refine_ls_wR_factor_ref 0.2913 _refine_ls_wR_factor_gt 0.2779 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.681 _refine_diff_density_min -0.981 _refine_diff_density_rms 0.185 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 0.40924(4) 0.26942(13) 0.56173(7) 0.0394(5) Uani 1 1 d . . . Fe2 Fe 0.47998(4) 0.40796(14) 0.76266(6) 0.0338(5) Uani 1 1 d . . . Fe3 Fe 0.34772(4) 0.42504(15) 0.79648(7) 0.0428(5) Uani 1 1 d . . . Fe4 Fe 0.38202(4) 0.89181(13) 0.78228(6) 0.0342(5) Uani 1 1 d . . . Fe5 Fe 0.32559(4) 0.70820(15) 0.56188(7) 0.0398(5) Uani 1 1 d . . . Fe6 Fe 0.44829(4) 0.74578(12) 0.52079(6) 0.0298(4) Uani 1 1 d . . . C1 C 0.4190(2) 0.4888(8) 0.6471(4) 0.022(2) Uani 1 1 d U . . C2 C 0.4128(2) 0.4933(8) 0.7070(4) 0.020(2) Uani 1 1 d U . . C3 C 0.3917(2) 0.5785(9) 0.7253(4) 0.026(2) Uani 1 1 d U . . C4 C 0.3825(2) 0.6688(7) 0.6877(4) 0.023(2) Uani 1 1 d DU . . C5 C 0.3889(2) 0.6666(8) 0.6271(4) 0.019(2) Uani 1 1 d U . . C6 C 0.4098(2) 0.5806(8) 0.6088(4) 0.024(2) Uani 1 1 d U . . C7 C 0.4309(2) 0.3758(8) 0.6251(4) 0.025(2) Uani 1 1 d U . . C8 C 0.4215(3) 0.2670(9) 0.6481(5) 0.034(3) Uani 1 1 d U . . H8A H 0.4073 0.2581 0.6794 0.040 Uiso 1 1 calc R . . C9 C 0.4355(3) 0.1745(10) 0.6202(5) 0.039(3) Uani 1 1 d U . . H9A H 0.4335 0.0908 0.6287 0.046 Uiso 1 1 calc R . . C10 C 0.4534(3) 0.2258(10) 0.5774(5) 0.043(3) Uani 1 1 d U . . H10A H 0.4655 0.1822 0.5501 0.051 Uiso 1 1 calc R . . C11 C 0.4507(3) 0.3496(10) 0.5791(5) 0.035(3) Uani 1 1 d U . . H11A H 0.4605 0.4060 0.5539 0.042 Uiso 1 1 calc R . . C12 C 0.3716(4) 0.3532(14) 0.5242(7) 0.075(5) Uani 1 1 d DU . . H12A H 0.3650 0.4331 0.5327 0.090 Uiso 1 1 calc R . . C13 C 0.3628(4) 0.2475(16) 0.5539(8) 0.077(5) Uani 1 1 d U . . H13A H 0.3491 0.2417 0.5862 0.093 Uiso 1 1 calc R . . C14 C 0.3775(3) 0.1546(12) 0.5266(6) 0.060(4) Uani 1 1 d U . . H14A H 0.3760 0.0720 0.5377 0.072 Uiso 1 1 calc R . . C15 C 0.3949(4) 0.1967(12) 0.4850(8) 0.082(5) Uani 1 1 d DU . . H15A H 0.4075 0.1493 0.4601 0.098 Uiso 1 1 calc R . . C16 C 0.3912(4) 0.3202(13) 0.4811(8) 0.090(5) Uani 1 1 d DU . . H16A H 0.4007 0.3726 0.4535 0.108 Uiso 1 1 calc R . . C17 C 0.4331(2) 0.4396(9) 0.7544(4) 0.029(2) Uani 1 1 d U . . C18 C 0.4397(3) 0.3240(10) 0.7757(4) 0.033(3) Uani 1 1 d U . . H18A H 0.4326 0.2511 0.7564 0.040 Uiso 1 1 calc R . . C19 C 0.4577(3) 0.3325(12) 0.8299(5) 0.048(3) Uani 1 1 d U . . H19A H 0.4652 0.2668 0.8546 0.058 Uiso 1 1 calc R . . C20 C 0.4636(3) 0.4507(12) 0.8409(5) 0.048(3) Uani 1 1 d U . . H20A H 0.4758 0.4819 0.8752 0.058 Uiso 1 1 calc R . . C21 C 0.4489(3) 0.5190(10) 0.7948(5) 0.036(3) Uani 1 1 d U . . H21A H 0.4491 0.6046 0.7920 0.044 Uiso 1 1 calc R . . C22 C 0.4994(3) 0.4276(11) 0.6833(5) 0.041(3) Uani 1 1 d U . . H22A H 0.4885 0.4471 0.6454 0.050 Uiso 1 1 calc R . . C23 C 0.5046(3) 0.3133(11) 0.7062(5) 0.040(3) Uani 1 1 d U . . H23A H 0.4980 0.2401 0.6866 0.048 Uiso 1 1 calc R . . C24 C 0.5204(3) 0.3227(11) 0.7622(5) 0.042(3) Uani 1 1 d U . . H24A H 0.5274 0.2581 0.7882 0.051 Uiso 1 1 calc R . . C25 C 0.5247(3) 0.4432(12) 0.7730(6) 0.054(4) Uani 1 1 d U . . H25A H 0.5351 0.4766 0.8088 0.064 Uiso 1 1 calc R . . C26 C 0.5124(3) 0.5083(12) 0.7247(6) 0.050(3) Uani 1 1 d U . . H26A H 0.5124 0.5938 0.7209 0.060 Uiso 1 1 calc R . . C27 C 0.3764(3) 0.5630(9) 0.7811(4) 0.032(3) Uani 1 1 d U . . C28 C 0.3458(3) 0.6024(11) 0.7857(6) 0.046(3) Uani 1 1 d U . . H28A H 0.3334 0.6438 0.7547 0.055 Uiso 1 1 calc R . . C29 C 0.3359(3) 0.5678(11) 0.8408(5) 0.045(3) Uani 1 1 d U . . H29A H 0.3158 0.5836 0.8555 0.054 Uiso 1 1 calc R . . C30 C 0.3606(3) 0.5098(10) 0.8720(5) 0.041(3) Uani 1 1 d U . . H30A H 0.3606 0.4775 0.9120 0.049 Uiso 1 1 calc R . . C31 C 0.3854(3) 0.5058(10) 0.8348(5) 0.037(3) Uani 1 1 d U . . H31A H 0.4053 0.4689 0.8445 0.044 Uiso 1 1 calc R . . C32 C 0.3453(4) 0.3192(13) 0.7261(7) 0.069(4) Uani 1 1 d U . . H32A H 0.3562 0.3358 0.6907 0.083 Uiso 1 1 calc R . . C33 C 0.3589(4) 0.2608(13) 0.7745(8) 0.071(4) Uani 1 1 d U . . H33A H 0.3795 0.2274 0.7774 0.085 Uiso 1 1 calc R . . C34 C 0.3385(4) 0.2587(14) 0.8180(8) 0.074(5) Uani 1 1 d U . . H34A H 0.3416 0.2225 0.8572 0.088 Uiso 1 1 calc R . . C35 C 0.3118(4) 0.3154(15) 0.7940(7) 0.073(5) Uani 1 1 d U . . H35A H 0.2934 0.3281 0.8154 0.088 Uiso 1 1 calc R . . C36 C 0.3155(4) 0.3570(16) 0.7319(8) 0.083(5) Uani 1 1 d U . . H36A H 0.3011 0.3970 0.7037 0.100 Uiso 1 1 calc R . . C37 C 0.3733(2) 0.7882(7) 0.7074(4) 0.026(2) Uani 1 1 d DU . . C38 C 0.3955(3) 0.8802(8) 0.6985(4) 0.031(3) Uani 1 1 d U . . H38A H 0.4165 0.8697 0.6870 0.037 Uiso 1 1 calc R . . C39 C 0.3805(3) 0.9905(10) 0.7087(4) 0.035(3) Uani 1 1 d U . . H39A H 0.3894 1.0686 0.7050 0.042 Uiso 1 1 calc R . . C40 C 0.3511(3) 0.9659(10) 0.7258(5) 0.042(3) Uani 1 1 d U . . H40A H 0.3360 1.0244 0.7360 0.050 Uiso 1 1 calc R . . C41 C 0.3465(3) 0.8431(9) 0.7248(4) 0.031(3) Uani 1 1 d U . . H41A H 0.3279 0.8028 0.7355 0.038 Uiso 1 1 calc R . . C42 C 0.4035(4) 0.8083(15) 0.8499(6) 0.074(4) Uani 1 1 d U . . H42A H 0.4113 0.7281 0.8476 0.089 Uiso 1 1 calc R . . C43 C 0.4197(4) 0.9025(16) 0.8380(6) 0.067(4) Uani 1 1 d U . . H43A H 0.4410 0.9036 0.8270 0.081 Uiso 1 1 calc R . . C44 C 0.4022(4) 0.9946(13) 0.8457(6) 0.065(4) Uani 1 1 d U . . H44A H 0.4085 1.0758 0.8396 0.078 Uiso 1 1 calc R . . C45 C 0.3744(5) 0.9624(18) 0.8598(7) 0.085(5) Uani 1 1 d U . . H45A H 0.3574 1.0139 0.8686 0.102 Uiso 1 1 calc R . . C46 C 0.3754(5) 0.8346(18) 0.8646(7) 0.087(5) Uani 1 1 d U . . H46A H 0.3595 0.7815 0.8772 0.104 Uiso 1 1 calc R . . C47 C 0.3716(2) 0.7345(9) 0.5804(4) 0.025(2) Uani 1 1 d U . . C48 C 0.3649(2) 0.6911(10) 0.5228(4) 0.032(3) Uani 1 1 d U . . H48A H 0.3728 0.6180 0.5070 0.039 Uiso 1 1 calc R . . C49 C 0.3446(2) 0.7697(9) 0.4914(4) 0.028(2) Uani 1 1 d U . . H49A H 0.3364 0.7611 0.4502 0.033 Uiso 1 1 calc R . . C50 C 0.3388(3) 0.8616(11) 0.5285(5) 0.048(3) Uani 1 1 d U . . H50A H 0.3253 0.9283 0.5185 0.058 Uiso 1 1 calc R . . C51 C 0.3546(2) 0.8421(10) 0.5835(5) 0.033(3) Uani 1 1 d U . . H51A H 0.3540 0.8925 0.6184 0.040 Uiso 1 1 calc R . . C52 C 0.3092(5) 0.5992(18) 0.6208(9) 0.094(6) Uani 1 1 d U . . H52A H 0.3216 0.5658 0.6543 0.113 Uiso 1 1 calc R . . C53 C 0.3064(4) 0.5479(17) 0.5634(9) 0.088(5) Uani 1 1 d U . . H53A H 0.3150 0.4734 0.5507 0.105 Uiso 1 1 calc R . . C54 C 0.2872(4) 0.6253(15) 0.5302(7) 0.071(4) Uani 1 1 d U . . H54A H 0.2802 0.6165 0.4884 0.085 Uiso 1 1 calc R . . C55 C 0.2795(4) 0.7160(17) 0.5673(8) 0.082(5) Uani 1 1 d U . . H55A H 0.2665 0.7831 0.5557 0.098 Uiso 1 1 calc R . . C56 C 0.2944(4) 0.6994(19) 0.6229(8) 0.083(5) Uani 1 1 d U . . H56A H 0.2933 0.7503 0.6575 0.099 Uiso 1 1 calc R . . C57 C 0.4308(2) 0.6016(8) 0.5609(4) 0.023(2) Uani 1 1 d U . . C58 C 0.4290(3) 0.5874(9) 0.4987(4) 0.028(2) Uani 1 1 d U . . H58A H 0.4101 0.5754 0.4735 0.033 Uiso 1 1 calc R . . C59 C 0.4593(3) 0.5959(9) 0.4787(5) 0.039(3) Uani 1 1 d U . . H59A H 0.4649 0.5893 0.4377 0.047 Uiso 1 1 calc R . . C60 C 0.4791(3) 0.6184(9) 0.5280(5) 0.032(3) Uani 1 1 d U . . H60A H 0.5013 0.6287 0.5278 0.039 Uiso 1 1 calc R . . C61 C 0.4622(3) 0.6196(9) 0.5784(5) 0.033(3) Uani 1 1 d U . . H61A H 0.4707 0.6325 0.6191 0.040 Uiso 1 1 calc R . . C62 C 0.4287(3) 0.8951(9) 0.5459(5) 0.040(3) Uani 1 1 d U . . H62A H 0.4139 0.9018 0.5762 0.048 Uiso 1 1 calc R . . C63 C 0.4216(4) 0.8773(11) 0.4869(6) 0.057(4) Uani 1 1 d U . . H63A H 0.4010 0.8693 0.4676 0.068 Uiso 1 1 calc R . . C64 C 0.4483(4) 0.8763(11) 0.4596(6) 0.058(4) Uani 1 1 d U . . H64A H 0.4500 0.8645 0.4171 0.070 Uiso 1 1 calc R . . C65 C 0.4728(4) 0.8890(12) 0.5008(7) 0.063(4) Uani 1 1 d U . . H65A H 0.4946 0.8918 0.4932 0.076 Uiso 1 1 calc R . . C66 C 0.4600(3) 0.9043(10) 0.5556(6) 0.047(3) Uani 1 1 d U . . H66A H 0.4713 0.9186 0.5938 0.057 Uiso 1 1 calc R . . Cl1 Cl 0.27514(18) 0.5213(8) 0.9416(3) 0.077(3) Uani 0.50 1 d P . . Cl2 Cl 0.2119(2) 0.4238(11) 0.8873(5) 0.102(3) Uani 0.50 1 d P . . C1S C 0.2698(4) 0.3697(12) 0.9323(9) 0.065(3) Uiso 0.50 1 d PG . . C2S C 0.2426(4) 0.3261(15) 0.9073(9) 0.065(3) Uiso 0.50 1 d PG . . C3S C 0.2388(3) 0.2072(16) 0.9000(8) 0.065(3) Uiso 0.50 1 d PG . . H3S H 0.2204 0.1777 0.8831 0.077 Uiso 0.50 1 calc PR . . C4S C 0.2622(4) 0.1319(12) 0.9178(9) 0.065(3) Uiso 0.50 1 d PG . . H4S H 0.2597 0.0516 0.9129 0.077 Uiso 0.50 1 calc PR . . C5S C 0.2894(4) 0.1756(15) 0.9428(8) 0.065(3) Uiso 0.50 1 d PG . . H5S H 0.3053 0.1247 0.9548 0.077 Uiso 0.50 1 calc PR . . C6S C 0.2932(3) 0.2944(16) 0.9501(8) 0.065(3) Uiso 0.50 1 d PG . . H6S H 0.3116 0.3239 0.9670 0.077 Uiso 0.50 1 calc PR . . 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 0.0704(13) 0.0174(8) 0.0283(9) -0.0046(7) -0.0109(8) 0.0023(8) Fe2 0.0458(11) 0.0309(9) 0.0233(8) -0.0048(7) -0.0072(7) 0.0118(7) Fe3 0.0648(13) 0.0327(10) 0.0329(9) 0.0038(7) 0.0178(8) 0.0012(9) Fe4 0.0609(12) 0.0258(9) 0.0158(8) -0.0034(6) 0.0027(7) 0.0058(8) Fe5 0.0406(11) 0.0450(10) 0.0331(9) 0.0039(8) -0.0039(8) 0.0001(8) Fe6 0.0494(11) 0.0192(8) 0.0218(8) -0.0006(6) 0.0098(7) -0.0018(7) C1 0.029(5) 0.020(5) 0.019(5) -0.001(4) 0.006(4) 0.002(4) C2 0.028(5) 0.020(5) 0.012(4) 0.005(4) 0.002(4) -0.001(4) C3 0.033(5) 0.026(5) 0.019(5) 0.001(4) 0.004(4) -0.002(4) C4 0.024(5) 0.020(5) 0.024(5) 0.004(4) -0.003(4) -0.002(4) C5 0.023(5) 0.018(4) 0.016(4) 0.000(4) -0.001(4) -0.001(4) C6 0.032(5) 0.021(5) 0.019(5) -0.004(4) 0.001(4) 0.000(4) C7 0.037(5) 0.018(5) 0.018(5) -0.005(4) -0.002(4) 0.008(4) C8 0.048(6) 0.027(5) 0.025(5) 0.003(4) -0.002(5) 0.002(5) C9 0.056(7) 0.028(5) 0.031(5) -0.001(5) -0.007(5) 0.009(5) C10 0.052(6) 0.037(6) 0.039(6) -0.013(5) 0.001(5) 0.013(5) C11 0.041(6) 0.038(6) 0.027(5) -0.004(4) 0.002(5) -0.004(5) C12 0.075(8) 0.050(7) 0.095(9) -0.001(7) -0.036(7) 0.000(6) C13 0.064(8) 0.086(8) 0.080(8) -0.014(7) -0.012(7) -0.002(7) C14 0.075(8) 0.036(6) 0.065(7) 0.000(6) -0.022(6) -0.015(6) C15 0.100(9) 0.068(8) 0.076(8) -0.016(7) -0.002(7) -0.015(7) C16 0.101(9) 0.082(9) 0.082(8) 0.023(7) -0.027(7) -0.013(8) C17 0.028(5) 0.033(5) 0.025(5) -0.007(4) 0.003(4) 0.014(4) C18 0.045(6) 0.033(5) 0.022(5) 0.008(4) 0.002(4) 0.007(5) C19 0.054(7) 0.054(7) 0.036(6) 0.013(5) 0.000(5) 0.015(6) C20 0.061(7) 0.058(7) 0.025(5) -0.007(5) -0.009(5) 0.015(6) C21 0.045(6) 0.038(6) 0.026(5) -0.012(5) -0.003(5) 0.017(5) C22 0.042(6) 0.048(6) 0.035(6) 0.008(5) 0.008(5) 0.011(5) C23 0.037(6) 0.044(6) 0.039(6) -0.004(5) 0.003(5) 0.006(5) C24 0.040(6) 0.046(6) 0.041(6) -0.007(5) 0.001(5) 0.012(5) C25 0.049(7) 0.060(7) 0.050(7) -0.002(6) -0.009(6) -0.004(6) C26 0.052(7) 0.044(6) 0.055(7) -0.010(5) 0.000(6) 0.000(5) C27 0.043(6) 0.033(5) 0.020(5) -0.005(4) 0.007(4) 0.001(5) C28 0.051(7) 0.044(6) 0.045(6) 0.004(5) 0.014(5) 0.010(5) C29 0.052(7) 0.048(6) 0.036(6) 0.002(5) 0.016(5) 0.004(5) C30 0.051(6) 0.046(6) 0.027(5) 0.011(5) 0.012(5) 0.006(5) C31 0.051(6) 0.034(5) 0.026(5) 0.006(4) 0.006(5) 0.004(5) C32 0.082(8) 0.058(7) 0.069(8) -0.013(6) 0.020(7) -0.015(7) C33 0.078(8) 0.050(7) 0.086(8) -0.009(7) 0.022(7) 0.000(6) C34 0.091(9) 0.060(7) 0.073(8) 0.013(7) 0.022(7) -0.006(7) C35 0.077(8) 0.073(8) 0.072(8) -0.008(7) 0.023(7) -0.016(7) C36 0.078(8) 0.082(8) 0.093(9) -0.015(7) 0.026(7) -0.015(7) C37 0.040(6) 0.022(5) 0.017(5) 0.002(4) 0.001(4) 0.002(4) C38 0.059(6) 0.020(5) 0.014(4) -0.006(4) 0.000(4) -0.003(5) C39 0.054(6) 0.031(5) 0.021(5) -0.004(4) -0.001(5) 0.004(5) C40 0.062(7) 0.033(6) 0.030(5) -0.002(5) 0.003(5) 0.010(5) C41 0.038(6) 0.030(5) 0.026(5) -0.008(4) 0.002(4) 0.003(5) C42 0.107(9) 0.066(8) 0.046(7) -0.010(6) -0.021(7) 0.020(7) C43 0.060(7) 0.100(9) 0.041(6) -0.016(7) 0.003(6) 0.000(7) C44 0.105(9) 0.050(7) 0.036(6) 0.002(5) -0.019(6) -0.020(7) C45 0.094(9) 0.103(9) 0.057(7) -0.031(7) 0.000(7) 0.025(8) C46 0.101(9) 0.110(9) 0.048(7) -0.001(7) -0.002(7) -0.035(8) C47 0.028(5) 0.025(5) 0.021(5) -0.006(4) 0.000(4) 0.001(4) C48 0.038(6) 0.035(5) 0.024(5) 0.000(4) 0.004(4) 0.009(5) C49 0.033(5) 0.043(6) 0.006(4) 0.001(4) -0.010(4) 0.000(5) C50 0.053(7) 0.049(6) 0.040(6) 0.019(5) -0.001(5) 0.011(5) C51 0.037(6) 0.032(5) 0.030(5) -0.002(4) 0.001(5) 0.006(5) C52 0.091(9) 0.098(9) 0.093(9) 0.035(8) 0.007(8) -0.035(8) C53 0.083(9) 0.078(8) 0.102(9) 0.009(8) 0.005(8) -0.016(7) C54 0.069(8) 0.078(8) 0.064(7) -0.013(7) -0.010(6) -0.012(7) C55 0.057(8) 0.095(9) 0.093(9) 0.006(8) 0.006(7) 0.000(7) C56 0.067(8) 0.110(9) 0.074(8) -0.003(7) 0.021(7) -0.023(7) C57 0.035(5) 0.014(4) 0.019(5) -0.001(4) 0.005(4) 0.005(4) C58 0.042(6) 0.026(5) 0.017(5) 0.001(4) 0.009(4) 0.002(4) C59 0.055(7) 0.029(5) 0.035(6) -0.004(5) 0.008(5) 0.001(5) C60 0.037(6) 0.031(5) 0.031(5) 0.001(4) 0.011(5) 0.004(5) C61 0.042(6) 0.033(5) 0.025(5) 0.001(4) 0.005(5) 0.010(5) C62 0.050(6) 0.027(5) 0.043(6) -0.001(5) 0.011(5) 0.005(5) C63 0.069(7) 0.035(6) 0.065(7) 0.007(6) -0.006(6) 0.004(6) C64 0.093(8) 0.036(6) 0.045(6) 0.008(5) 0.009(6) -0.005(6) C65 0.057(7) 0.050(7) 0.086(8) 0.000(6) 0.028(7) -0.008(6) C66 0.057(7) 0.037(6) 0.049(6) -0.009(5) 0.007(6) -0.007(5) Cl1 0.066(5) 0.114(7) 0.053(4) -0.034(4) 0.025(4) -0.033(5) Cl2 0.055(5) 0.158(10) 0.092(7) -0.004(7) -0.004(5) 0.006(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. Centroids of the cyclopentadienyl rings: C7--C11 = C100: 0.4384 0.2785 0.6100 C12--C16 = C101: 0.3796 0.2545 0.5142 C17--C21 = C102: 0.4486 0.4131 0.7991 C22--C26 = C103: 0.5123 0.4030 0.7299 C27--C31 = C104: 0.3608 0.5497 0.8229 C32--C36 = C105: 0.3340 0.3022 0.7689 C37--C41 = C106: 0.3694 0.8936 0.7130 C42--C46 = C107: 0.3951 0.9005 0.8516 C47--C51 = C108: 0.3549 0.7798 0.5413 C52--C56 = C109: 0.2953 0.6376 0.5809 C56--C61 = C110: 0.4521 0.6046 0.5289 C61--C65 = C111: 0.4463 0.8884 0.5098 Fe---centroid distances: Fe1 C100 1.642 Fe1 C101 1.656 Fe2 C102 1.669 Fe2 C103 1.659 Fe3 C104 1.650 Fe3 C105 1.650 Fe4 C106 1.644 Fe4 C107 1.654 Fe5 C108 1.633 Fe5 C109 1.650 Fe6 C110 1.646 Fe6 C111 1.666 Centroid---Fe---centroid angles: C101 Fe1 C100 177.5 C103 Fe2 C102 176.9 C104 Fe3 C105 178.5 C106 Fe4 C107 175.7 C108 Fe5 C109 178.2 C110 Fe6 C111 176.4 Centroid---C(quat)---C(arom) angles: C100 C7 C1 173.4 C102 C17 C2 168.2 C104 C27 C3 173.1 C106 C37 C4 166.3 C108 C47 C5 172.9 C110 C57 C6 166.4 Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 35.5503 (0.1225) x + 6.4471 (0.0367) y + 3.3672 (0.1509) z = 20.2312 (0.0735) * -0.0051 (0.0049) C1 * 0.0051 (0.0049) C2 * -0.0051 (0.0048) C4 * 0.0051 (0.0048) C5 -0.1354 (0.0149) C3 0.1312 (0.0148) C6 Rms deviation of fitted atoms = 0.0051 32.5676 (0.1699) x + 0.4299 (0.0635) y + 14.2634 (0.1015) z = 23.0975 (0.0192) Angle to C1-C2-C4-C5 plane (with approximate esd) = 41.4(5) * 0.0124 (0.0067) C7 * -0.0124 (0.0068) C8 * 0.0073 (0.0071) C9 * 0.0006 (0.0074) C10 * -0.0079 (0.0071) C11 Rms deviation of fitted atoms = 0.0092 37.9125 (0.1365) x - 0.5538 (0.0709) y - 13.0609 (0.1123) z = 6.3420 (0.1533) Angle to C1-C2-C4-C5 plane (with approximate esd) = 56.1(4) * -0.0165 (0.0069) C17 * 0.0172 (0.0073) C18 * -0.0113 (0.0080) C19 * 0.0009 (0.0081) C20 * 0.0097 (0.0074) C21 Rms deviation of fitted atoms = 0.0126 13.7140 (0.2599) x + 10.0100 (0.0365) y + 8.3786 (0.1336) z = 17.3459 (0.1119) Angle to C1-C2-C4-C5 plane (with approximate esd) = 35.6(6) * -0.0041 (0.0074) C27 * 0.0095 (0.0079) C28 * -0.0112 (0.0081) C29 * 0.0086 (0.0077) C30 * -0.0028 (0.0074) C31 Rms deviation of fitted atoms = 0.0079 12.2478 (0.2197) x - 0.5882 (0.0597) y + 21.4806 (0.0415) z = 19.3149 (0.0778) Angle to previous plane (with approximate esd) = 67.1(5) * -0.0118 (0.0063) C37 * 0.0165 (0.0061) C38 * -0.0155 (0.0066) C39 * 0.0083 (0.0069) C40 * 0.0025 (0.0067) C41 Rms deviation of fitted atoms = 0.0120 35.6564 (0.1540) x + 5.7788 (0.0608) y - 8.4546 (0.1209) z = 12.5838 (0.0977) Angle to previous plane (with approximate esd) = 30.2(5) * 0.0031 (0.0069) C47 * 0.0002 (0.0070) C48 * -0.0036 (0.0073) C49 * 0.0056 (0.0075) C50 * -0.0053 (0.0073) C51 Rms deviation of fitted atoms = 0.0041 -5.4410 (0.2253) x + 11.3658 (0.0111) y - 2.5063 (0.1251) z = 3.0861 (0.1259) Angle to previous plane (with approximate esd) = 64.7(3) * 0.0014 (0.0062) C57 * 0.0064 (0.0064) C58 * -0.0118 (0.0067) C59 * 0.0129 (0.0069) C60 * -0.0088 (0.0065) C61 Rms deviation of fitted atoms = 0.0093 ; 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 C15 2.010(17) . ? Fe1 C8 2.015(11) . ? Fe1 C10 2.023(12) . ? Fe1 C9 2.031(11) . ? Fe1 C16 2.046(16) . ? Fe1 C14 2.054(13) . ? Fe1 C12 2.061(15) . ? Fe1 C13 2.064(17) . ? Fe1 C11 2.068(11) . ? Fe1 C7 2.082(10) . ? Fe2 C25 2.015(14) . ? Fe2 C20 2.039(12) . ? Fe2 C24 2.040(12) . ? Fe2 C21 2.051(11) . ? Fe2 C23 2.060(12) . ? Fe2 C18 2.068(12) . ? Fe2 C19 2.074(13) . ? Fe2 C22 2.075(12) . ? Fe2 C26 2.077(14) . ? Fe2 C17 2.098(10) . ? Fe3 C32 2.019(15) . ? Fe3 C29 2.022(12) . ? Fe3 C35 2.029(16) . ? Fe3 C33 2.030(15) . ? Fe3 C34 2.030(16) . ? Fe3 C30 2.033(12) . ? Fe3 C31 2.053(12) . ? Fe3 C28 2.062(13) . ? Fe3 C27 2.079(11) . ? Fe3 C36 2.132(19) . ? Fe4 C45 2.002(16) . ? Fe4 C40 2.006(12) . ? Fe4 C42 2.007(15) . ? Fe4 C39 2.031(11) . ? Fe4 C43 2.032(15) . ? Fe4 C44 2.032(13) . ? Fe4 C46 2.037(17) . ? Fe4 C38 2.052(10) . ? Fe4 C41 2.056(11) . ? Fe4 C37 2.105(9) . ? Fe5 C49 2.001(10) . ? Fe5 C52 2.015(17) . ? Fe5 C48 2.018(11) . ? Fe5 C50 2.028(13) . ? Fe5 C56 2.031(17) . ? Fe5 C53 2.036(18) . ? Fe5 C54 2.038(15) . ? Fe5 C51 2.048(11) . ? Fe5 C55 2.053(17) . ? Fe5 C47 2.072(10) . ? Fe6 C60 2.002(11) . ? Fe6 C62 2.029(11) . ? Fe6 C61 2.032(11) . ? Fe6 C63 2.042(13) . ? Fe6 C65 2.045(14) . ? Fe6 C66 2.047(12) . ? Fe6 C59 2.054(11) . ? Fe6 C64 2.056(13) . ? Fe6 C58 2.065(10) . ? Fe6 C57 2.075(10) . ? C1 C6 1.416(14) . ? C1 C2 1.419(13) . ? C1 C7 1.506(13) . ? C2 C3 1.437(14) . ? C2 C17 1.495(14) . ? C3 C4 1.393(13) . ? C3 C27 1.498(14) . ? C4 C5 1.434(13) . ? C4 C37 1.514(8) . ? C5 C6 1.438(14) . ? C5 C47 1.495(13) . ? C6 C57 1.504(14) . ? C7 C8 1.435(15) . ? C7 C11 1.447(15) . ? C8 C9 1.410(16) . ? C8 H8A 0.9900 . ? C9 C10 1.429(17) . ? C9 H9A 0.9900 . ? C10 C11 1.433(16) . ? C10 H10A 0.9900 . ? C11 H11A 0.9900 . ? C12 C16 1.408(10) . ? C12 C13 1.46(2) . ? C12 H12A 0.9900 . ? C13 C14 1.42(2) . ? C13 H13A 0.9900 . ? C14 C15 1.35(2) . ? C14 H14A 0.9900 . ? C15 C16 1.437(10) . ? C15 H15A 0.9900 . ? C16 H16A 0.9900 . ? C17 C18 1.443(15) . ? C17 C21 1.448(15) . ? C18 C19 1.432(16) . ? C18 H18A 0.9900 . ? C19 C20 1.408(19) . ? C19 H19A 0.9900 . ? C20 C21 1.434(16) . ? C20 H20A 0.9900 . ? C21 H21A 0.9900 . ? C22 C26 1.420(17) . ? C22 C23 1.432(17) . ? C22 H22A 0.9900 . ? C23 C24 1.422(17) . ? C23 H23A 0.9900 . ? C24 C25 1.422(19) . ? C24 H24A 0.9900 . ? C25 C26 1.413(19) . ? C25 H25A 0.9900 . ? C26 H26A 0.9900 . ? C27 C31 1.426(15) . ? C27 C28 1.437(17) . ? C28 C29 1.421(17) . ? C28 H28A 0.9900 . ? C29 C30 1.431(17) . ? C29 H29A 0.9900 . ? C30 C31 1.435(16) . ? C30 H30A 0.9900 . ? C31 H31A 0.9900 . ? C32 C33 1.40(2) . ? C32 C36 1.40(2) . ? C32 H32A 0.9900 . ? C33 C34 1.39(2) . ? C33 H33A 0.9900 . ? C34 C35 1.43(2) . ? C34 H34A 0.9900 . ? C35 C36 1.52(2) . ? C35 H35A 0.9900 . ? C36 H36A 0.9900 . ? C37 C41 1.426(14) . ? C37 C38 1.470(15) . ? C38 C39 1.462(15) . ? C38 H38A 0.9900 . ? C39 C40 1.409(17) . ? C39 H39A 0.9900 . ? C40 C41 1.431(16) . ? C40 H40A 0.9900 . ? C41 H41A 0.9900 . ? C42 C43 1.34(2) . ? C42 C46 1.35(2) . ? C42 H42A 0.9900 . ? C43 C44 1.33(2) . ? C43 H43A 0.9900 . ? C44 C45 1.34(2) . ? C44 H44A 0.9900 . ? C45 C46 1.48(3) . ? C45 H45A 0.9900 . ? C46 H46A 0.9900 . ? C47 C48 1.424(14) . ? C47 C51 1.455(15) . ? C48 C49 1.434(15) . ? C48 H48A 0.9900 . ? C49 C50 1.393(17) . ? C49 H49A 0.9900 . ? C50 C51 1.417(16) . ? C50 H50A 0.9900 . ? C51 H51A 0.9900 . ? C52 C56 1.33(3) . ? C52 C53 1.44(3) . ? C52 H52A 0.9900 . ? C53 C54 1.42(2) . ? C53 H53A 0.9900 . ? C54 C55 1.40(2) . ? C54 H54A 0.9900 . ? C55 C56 1.41(2) . ? C55 H55A 0.9900 . ? C56 H56A 0.9900 . ? C57 C58 1.430(14) . ? C57 C61 1.435(15) . ? C58 C59 1.448(16) . ? C58 H58A 0.9900 . ? C59 C60 1.406(16) . ? C59 H59A 0.9900 . ? C60 C61 1.417(15) . ? C60 H60A 0.9900 . ? C61 H61A 0.9900 . ? C62 C63 1.380(18) . ? C62 C66 1.389(17) . ? C62 H62A 0.9900 . ? C63 C64 1.37(2) . ? C63 H63A 0.9900 . ? C64 C65 1.40(2) . ? C64 H64A 0.9900 . ? C65 C66 1.42(2) . ? C65 H65A 0.9900 . ? C66 H66A 0.9900 . ? Cl1 C1S 1.775(16) . ? Cl2 C2S 1.799(17) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C2S C3S 1.3900 . ? C3S C4S 1.3900 . ? C3S H3S 0.9400 . ? C4S C5S 1.3900 . ? C4S H4S 0.9400 . ? C5S C6S 1.3900 . ? C5S H5S 0.9400 . ? C6S H6S 0.9400 . ? 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 C15 Fe1 C8 154.1(5) . . ? C15 Fe1 C10 107.1(6) . . ? C8 Fe1 C10 68.4(5) . . ? C15 Fe1 C9 118.9(6) . . ? C8 Fe1 C9 40.8(4) . . ? C10 Fe1 C9 41.3(5) . . ? C15 Fe1 C16 41.5(4) . . ? C8 Fe1 C16 162.1(6) . . ? C10 Fe1 C16 122.9(6) . . ? C9 Fe1 C16 156.8(6) . . ? C15 Fe1 C14 38.9(6) . . ? C8 Fe1 C14 120.4(5) . . ? C10 Fe1 C14 122.3(5) . . ? C9 Fe1 C14 104.8(5) . . ? C16 Fe1 C14 67.5(6) . . ? C15 Fe1 C12 68.5(7) . . ? C8 Fe1 C12 124.8(6) . . ? C10 Fe1 C12 158.7(6) . . ? C9 Fe1 C12 159.5(6) . . ? C16 Fe1 C12 40.1(3) . . ? C14 Fe1 C12 68.2(6) . . ? C15 Fe1 C13 67.7(8) . . ? C8 Fe1 C13 106.3(6) . . ? C10 Fe1 C13 157.9(6) . . ? C9 Fe1 C13 120.8(6) . . ? C16 Fe1 C13 68.4(7) . . ? C14 Fe1 C13 40.3(6) . . ? C12 Fe1 C13 41.5(7) . . ? C15 Fe1 C11 125.3(6) . . ? C8 Fe1 C11 69.1(5) . . ? C10 Fe1 C11 41.0(5) . . ? C9 Fe1 C11 69.8(5) . . ? C16 Fe1 C11 109.4(6) . . ? C14 Fe1 C11 159.6(6) . . ? C12 Fe1 C11 123.4(6) . . ? C13 Fe1 C11 159.2(6) . . ? C15 Fe1 C7 163.2(6) . . ? C8 Fe1 C7 41.0(4) . . ? C10 Fe1 C7 68.4(4) . . ? C9 Fe1 C7 69.1(4) . . ? C16 Fe1 C7 126.3(5) . . ? C14 Fe1 C7 157.3(6) . . ? C12 Fe1 C7 109.5(5) . . ? C13 Fe1 C7 122.7(6) . . ? C11 Fe1 C7 40.8(4) . . ? C25 Fe2 C20 104.7(6) . . ? C25 Fe2 C24 41.1(5) . . ? C20 Fe2 C24 119.0(5) . . ? C25 Fe2 C21 120.5(5) . . ? C20 Fe2 C21 41.0(5) . . ? C24 Fe2 C21 155.6(5) . . ? C25 Fe2 C23 67.9(5) . . ? C20 Fe2 C23 156.2(5) . . ? C24 Fe2 C23 40.6(5) . . ? C21 Fe2 C23 162.2(4) . . ? C25 Fe2 C18 157.7(5) . . ? C20 Fe2 C18 68.0(5) . . ? C24 Fe2 C18 122.6(5) . . ? C21 Fe2 C18 68.7(5) . . ? C23 Fe2 C18 109.8(5) . . ? C25 Fe2 C19 120.6(5) . . ? C20 Fe2 C19 40.0(5) . . ? C24 Fe2 C19 105.1(5) . . ? C21 Fe2 C19 68.4(5) . . ? C23 Fe2 C19 122.8(5) . . ? C18 Fe2 C19 40.5(4) . . ? C25 Fe2 C22 67.6(5) . . ? C20 Fe2 C22 159.5(5) . . ? C24 Fe2 C22 68.4(5) . . ? C21 Fe2 C22 125.1(5) . . ? C23 Fe2 C22 40.5(5) . . ? C18 Fe2 C22 126.2(5) . . ? C19 Fe2 C22 160.3(5) . . ? C25 Fe2 C26 40.4(5) . . ? C20 Fe2 C26 122.0(5) . . ? C24 Fe2 C26 68.8(5) . . ? C21 Fe2 C26 107.4(5) . . ? C23 Fe2 C26 67.9(5) . . ? C18 Fe2 C26 161.3(5) . . ? C19 Fe2 C26 156.9(5) . . ? C22 Fe2 C26 40.0(5) . . ? C25 Fe2 C17 158.3(5) . . ? C20 Fe2 C17 68.2(5) . . ? C24 Fe2 C17 160.5(5) . . ? C21 Fe2 C17 40.8(4) . . ? C23 Fe2 C17 126.6(4) . . ? C18 Fe2 C17 40.5(4) . . ? C19 Fe2 C17 68.0(5) . . ? C22 Fe2 C17 111.6(4) . . ? C26 Fe2 C17 124.7(5) . . ? C32 Fe3 C29 153.1(6) . . ? C32 Fe3 C35 66.5(7) . . ? C29 Fe3 C35 107.0(6) . . ? C32 Fe3 C33 40.3(6) . . ? C29 Fe3 C33 163.8(6) . . ? C35 Fe3 C33 67.3(7) . . ? C32 Fe3 C34 67.8(7) . . ? C29 Fe3 C34 125.8(6) . . ? C35 Fe3 C34 41.2(7) . . ? C33 Fe3 C34 40.1(6) . . ? C32 Fe3 C30 165.0(6) . . ? C29 Fe3 C30 41.3(5) . . ? C35 Fe3 C30 119.8(6) . . ? C33 Fe3 C30 127.0(6) . . ? C34 Fe3 C30 107.3(6) . . ? C32 Fe3 C31 127.8(6) . . ? C29 Fe3 C31 69.3(5) . . ? C35 Fe3 C31 155.0(6) . . ? C33 Fe3 C31 109.0(6) . . ? C34 Fe3 C31 119.7(6) . . ? C30 Fe3 C31 41.1(5) . . ? C32 Fe3 C28 120.3(6) . . ? C29 Fe3 C28 40.7(5) . . ? C35 Fe3 C28 126.1(6) . . ? C33 Fe3 C28 154.8(6) . . ? C34 Fe3 C28 163.7(6) . . ? C30 Fe3 C28 68.4(5) . . ? C31 Fe3 C28 68.1(5) . . ? C32 Fe3 C27 109.1(5) . . ? C29 Fe3 C27 69.1(5) . . ? C35 Fe3 C27 163.3(6) . . ? C33 Fe3 C27 120.7(6) . . ? C34 Fe3 C27 154.1(6) . . ? C30 Fe3 C27 68.7(4) . . ? C31 Fe3 C27 40.4(4) . . ? C28 Fe3 C27 40.6(5) . . ? C32 Fe3 C36 39.4(6) . . ? C29 Fe3 C36 117.7(6) . . ? C35 Fe3 C36 42.8(6) . . ? C33 Fe3 C36 69.3(7) . . ? C34 Fe3 C36 71.6(7) . . ? C30 Fe3 C36 154.4(6) . . ? C31 Fe3 C36 161.4(6) . . ? C28 Fe3 C36 105.2(7) . . ? C27 Fe3 C36 123.4(6) . . ? C45 Fe4 C40 104.4(6) . . ? C45 Fe4 C42 67.1(7) . . ? C40 Fe4 C42 165.3(7) . . ? C45 Fe4 C39 120.6(7) . . ? C40 Fe4 C39 40.9(5) . . ? C42 Fe4 C39 153.7(7) . . ? C45 Fe4 C43 66.4(7) . . ? C40 Fe4 C43 150.6(7) . . ? C42 Fe4 C43 38.7(7) . . ? C39 Fe4 C43 117.8(6) . . ? C45 Fe4 C44 38.9(7) . . ? C40 Fe4 C44 117.2(6) . . ? C42 Fe4 C44 64.4(6) . . ? C39 Fe4 C44 104.7(5) . . ? C43 Fe4 C44 38.3(6) . . ? C45 Fe4 C46 42.9(8) . . ? C40 Fe4 C46 126.9(7) . . ? C42 Fe4 C46 38.9(7) . . ? C39 Fe4 C46 161.9(7) . . ? C43 Fe4 C46 66.5(7) . . ? C44 Fe4 C46 67.2(7) . . ? C45 Fe4 C38 158.8(7) . . ? C40 Fe4 C38 69.8(5) . . ? C42 Fe4 C38 122.4(6) . . ? C39 Fe4 C38 42.0(4) . . ? C43 Fe4 C38 108.2(5) . . ? C44 Fe4 C38 124.3(6) . . ? C46 Fe4 C38 156.0(7) . . ? C45 Fe4 C41 120.7(7) . . ? C40 Fe4 C41 41.2(5) . . ? C42 Fe4 C41 131.5(6) . . ? C39 Fe4 C41 69.0(5) . . ? C43 Fe4 C41 167.3(6) . . ? C44 Fe4 C41 153.5(6) . . ? C46 Fe4 C41 110.6(6) . . ? C38 Fe4 C41 69.1(5) . . ? C45 Fe4 C37 157.1(7) . . ? C40 Fe4 C37 68.8(4) . . ? C42 Fe4 C37 114.0(5) . . ? C39 Fe4 C37 69.4(4) . . ? C43 Fe4 C37 130.0(5) . . ? C44 Fe4 C37 163.8(6) . . ? C46 Fe4 C37 122.7(6) . . ? C38 Fe4 C37 41.4(4) . . ? C41 Fe4 C37 40.1(4) . . ? C49 Fe5 C52 162.2(8) . . ? C49 Fe5 C48 41.8(4) . . ? C52 Fe5 C48 126.6(7) . . ? C49 Fe5 C50 40.5(5) . . ? C52 Fe5 C50 157.3(8) . . ? C48 Fe5 C50 68.9(5) . . ? C49 Fe5 C56 156.2(7) . . ? C52 Fe5 C56 38.4(7) . . ? C48 Fe5 C56 161.0(6) . . ? C50 Fe5 C56 121.9(7) . . ? C49 Fe5 C53 122.3(7) . . ? C52 Fe5 C53 41.6(8) . . ? C48 Fe5 C53 106.9(7) . . ? C50 Fe5 C53 158.4(7) . . ? C56 Fe5 C53 68.9(8) . . ? C49 Fe5 C54 105.4(6) . . ? C52 Fe5 C54 67.4(7) . . ? C48 Fe5 C54 121.2(6) . . ? C50 Fe5 C54 121.9(6) . . ? C56 Fe5 C54 68.5(7) . . ? C53 Fe5 C54 40.7(7) . . ? C49 Fe5 C51 68.7(4) . . ? C52 Fe5 C51 123.9(7) . . ? C48 Fe5 C51 68.7(4) . . ? C50 Fe5 C51 40.7(5) . . ? C56 Fe5 C51 108.4(6) . . ? C53 Fe5 C51 159.4(6) . . ? C54 Fe5 C51 158.9(6) . . ? C49 Fe5 C55 120.5(6) . . ? C52 Fe5 C55 65.3(8) . . ? C48 Fe5 C55 156.9(6) . . ? C50 Fe5 C55 107.3(7) . . ? C56 Fe5 C55 40.3(7) . . ? C53 Fe5 C55 67.8(8) . . ? C54 Fe5 C55 40.1(7) . . ? C51 Fe5 C55 124.1(6) . . ? C49 Fe5 C47 69.7(4) . . ? C52 Fe5 C47 110.3(7) . . ? C48 Fe5 C47 40.7(4) . . ? C50 Fe5 C47 69.3(5) . . ? C56 Fe5 C47 124.7(6) . . ? C53 Fe5 C47 122.2(6) . . ? C54 Fe5 C47 157.5(6) . . ? C51 Fe5 C47 41.4(4) . . ? C55 Fe5 C47 161.1(6) . . ? C60 Fe6 C62 154.2(5) . . ? C60 Fe6 C61 41.1(4) . . ? C62 Fe6 C61 122.7(5) . . ? C60 Fe6 C63 161.5(5) . . ? C62 Fe6 C63 39.6(5) . . ? C61 Fe6 C63 157.0(5) . . ? C60 Fe6 C65 104.0(5) . . ? C62 Fe6 C65 67.7(5) . . ? C61 Fe6 C65 125.6(6) . . ? C63 Fe6 C65 67.5(6) . . ? C60 Fe6 C66 118.1(5) . . ? C62 Fe6 C66 39.8(5) . . ? C61 Fe6 C66 109.3(5) . . ? C63 Fe6 C66 66.9(6) . . ? C65 Fe6 C66 40.7(6) . . ? C60 Fe6 C59 40.5(5) . . ? C62 Fe6 C59 165.2(5) . . ? C61 Fe6 C59 68.4(5) . . ? C63 Fe6 C59 126.6(5) . . ? C65 Fe6 C59 115.4(5) . . ? C66 Fe6 C59 150.9(5) . . ? C60 Fe6 C64 124.1(5) . . ? C62 Fe6 C64 65.9(5) . . ? C61 Fe6 C64 162.3(6) . . ? C63 Fe6 C64 39.2(6) . . ? C65 Fe6 C64 39.8(6) . . ? C66 Fe6 C64 66.4(5) . . ? C59 Fe6 C64 106.6(5) . . ? C60 Fe6 C58 68.8(5) . . ? C62 Fe6 C58 130.0(5) . . ? C61 Fe6 C58 68.1(4) . . ? C63 Fe6 C58 110.2(5) . . ? C65 Fe6 C58 151.3(5) . . ? C66 Fe6 C58 167.1(5) . . ? C59 Fe6 C58 41.2(4) . . ? C64 Fe6 C58 120.0(5) . . ? C60 Fe6 C57 69.3(4) . . ? C62 Fe6 C57 112.1(4) . . ? C61 Fe6 C57 40.9(4) . . ? C63 Fe6 C57 122.7(5) . . ? C65 Fe6 C57 165.0(6) . . ? C66 Fe6 C57 129.5(5) . . ? C59 Fe6 C57 68.9(4) . . ? C64 Fe6 C57 154.9(5) . . ? C58 Fe6 C57 40.4(4) . . ? C6 C1 C2 120.3(9) . . ? C6 C1 C7 122.1(8) . . ? C2 C1 C7 116.8(8) . . ? C1 C2 C3 118.7(8) . . ? C1 C2 C17 122.6(9) . . ? C3 C2 C17 116.3(8) . . ? C4 C3 C2 119.8(9) . . ? C4 C3 C27 119.2(9) . . ? C2 C3 C27 120.5(9) . . ? C3 C4 C5 121.1(8) . . ? C3 C4 C37 124.6(8) . . ? C5 C4 C37 112.3(8) . . ? C4 C5 C6 118.0(8) . . ? C4 C5 C47 123.8(8) . . ? C6 C5 C47 117.4(8) . . ? C1 C6 C5 119.8(9) . . ? C1 C6 C57 114.0(9) . . ? C5 C6 C57 122.9(9) . . ? C8 C7 C11 106.9(9) . . ? C8 C7 C1 121.1(9) . . ? C11 C7 C1 131.9(9) . . ? C8 C7 Fe1 67.0(6) . . ? C11 C7 Fe1 69.1(6) . . ? C1 C7 Fe1 126.1(7) . . ? C9 C8 C7 110.2(10) . . ? C9 C8 Fe1 70.2(6) . . ? C7 C8 Fe1 72.0(6) . . ? C9 C8 H8A 124.9 . . ? C7 C8 H8A 124.9 . . ? Fe1 C8 H8A 124.9 . . ? C8 C9 C10 106.2(10) . . ? C8 C9 Fe1 69.0(6) . . ? C10 C9 Fe1 69.1(7) . . ? C8 C9 H9A 126.9 . . ? C10 C9 H9A 126.9 . . ? Fe1 C9 H9A 126.9 . . ? C9 C10 C11 110.1(10) . . ? C9 C10 Fe1 69.7(7) . . ? C11 C10 Fe1 71.2(7) . . ? C9 C10 H10A 124.9 . . ? C11 C10 H10A 124.9 . . ? Fe1 C10 H10A 124.9 . . ? C10 C11 C7 106.4(10) . . ? C10 C11 Fe1 67.8(7) . . ? C7 C11 Fe1 70.1(6) . . ? C10 C11 H11A 126.8 . . ? C7 C11 H11A 126.8 . . ? Fe1 C11 H11A 126.8 . . ? C16 C12 C13 107.3(15) . . ? C16 C12 Fe1 69.4(9) . . ? C13 C12 Fe1 69.4(9) . . ? C16 C12 H12A 126.4 . . ? C13 C12 H12A 126.4 . . ? Fe1 C12 H12A 126.4 . . ? C14 C13 C12 106.3(15) . . ? C14 C13 Fe1 69.4(9) . . ? C12 C13 Fe1 69.1(9) . . ? C14 C13 H13A 126.9 . . ? C12 C13 H13A 126.9 . . ? Fe1 C13 H13A 126.9 . . ? C15 C14 C13 109.8(14) . . ? C15 C14 Fe1 68.8(9) . . ? C13 C14 Fe1 70.2(8) . . ? C15 C14 H14A 125.1 . . ? C13 C14 H14A 125.1 . . ? Fe1 C14 H14A 125.1 . . ? C14 C15 C16 109.3(16) . . ? C14 C15 Fe1 72.3(10) . . ? C16 C15 Fe1 70.6(9) . . ? C14 C15 H15A 125.3 . . ? C16 C15 H15A 125.3 . . ? Fe1 C15 H15A 125.3 . . ? C12 C16 C15 107.3(15) . . ? C12 C16 Fe1 70.5(9) . . ? C15 C16 Fe1 67.9(9) . . ? C12 C16 H16A 126.3 . . ? C15 C16 H16A 126.3 . . ? Fe1 C16 H16A 126.3 . . ? C18 C17 C21 107.0(9) . . ? C18 C17 C2 136.5(10) . . ? C21 C17 C2 116.2(9) . . ? C18 C17 Fe2 68.6(6) . . ? C21 C17 Fe2 67.8(6) . . ? C2 C17 Fe2 132.7(7) . . ? C19 C18 C17 108.4(10) . . ? C19 C18 Fe2 70.0(7) . . ? C17 C18 Fe2 70.9(6) . . ? C19 C18 H18A 125.8 . . ? C17 C18 H18A 125.8 . . ? Fe2 C18 H18A 125.8 . . ? C20 C19 C18 107.8(11) . . ? C20 C19 Fe2 68.6(7) . . ? C18 C19 Fe2 69.5(7) . . ? C20 C19 H19A 126.1 . . ? C18 C19 H19A 126.1 . . ? Fe2 C19 H19A 126.1 . . ? C19 C20 C21 109.4(11) . . ? C19 C20 Fe2 71.3(7) . . ? C21 C20 Fe2 69.9(6) . . ? C19 C20 H20A 125.3 . . ? C21 C20 H20A 125.3 . . ? Fe2 C20 H20A 125.3 . . ? C20 C21 C17 107.3(10) . . ? C20 C21 Fe2 69.0(7) . . ? C17 C21 Fe2 71.3(6) . . ? C20 C21 H21A 126.4 . . ? C17 C21 H21A 126.4 . . ? Fe2 C21 H21A 126.4 . . ? C26 C22 C23 108.2(11) . . ? C26 C22 Fe2 70.1(7) . . ? C23 C22 Fe2 69.2(7) . . ? C26 C22 H22A 125.9 . . ? C23 C22 H22A 125.9 . . ? Fe2 C22 H22A 125.9 . . ? C24 C23 C22 108.4(11) . . ? C24 C23 Fe2 69.0(7) . . ? C22 C23 Fe2 70.3(7) . . ? C24 C23 H23A 125.8 . . ? C22 C23 H23A 125.8 . . ? Fe2 C23 H23A 125.8 . . ? C23 C24 C25 106.4(11) . . ? C23 C24 Fe2 70.5(7) . . ? C25 C24 Fe2 68.5(7) . . ? C23 C24 H24A 126.8 . . ? C25 C24 H24A 126.8 . . ? Fe2 C24 H24A 126.8 . . ? C26 C25 C24 110.2(12) . . ? C26 C25 Fe2 72.2(8) . . ? C24 C25 Fe2 70.4(7) . . ? C26 C25 H25A 124.9 . . ? C24 C25 H25A 124.9 . . ? Fe2 C25 H25A 124.9 . . ? C25 C26 C22 106.8(12) . . ? C25 C26 Fe2 67.4(8) . . ? C22 C26 Fe2 69.9(7) . . ? C25 C26 H26A 126.6 . . ? C22 C26 H26A 126.6 . . ? Fe2 C26 H26A 126.6 . . ? C31 C27 C28 107.1(10) . . ? C31 C27 C3 132.4(10) . . ? C28 C27 C3 120.4(10) . . ? C31 C27 Fe3 68.8(7) . . ? C28 C27 Fe3 69.1(7) . . ? C3 C27 Fe3 123.5(7) . . ? C29 C28 C27 108.9(11) . . ? C29 C28 Fe3 68.1(7) . . ? C27 C28 Fe3 70.3(7) . . ? C29 C28 H28A 125.5 . . ? C27 C28 H28A 125.5 . . ? Fe3 C28 H28A 125.5 . . ? C28 C29 C30 107.6(11) . . ? C28 C29 Fe3 71.2(7) . . ? C30 C29 Fe3 69.8(7) . . ? C28 C29 H29A 126.2 . . ? C30 C29 H29A 126.2 . . ? Fe3 C29 H29A 126.2 . . ? C29 C30 C31 107.9(10) . . ? C29 C30 Fe3 68.9(7) . . ? C31 C30 Fe3 70.2(7) . . ? C29 C30 H30A 126.0 . . ? C31 C30 H30A 126.0 . . ? Fe3 C30 H30A 126.0 . . ? C27 C31 C30 108.4(10) . . ? C27 C31 Fe3 70.8(7) . . ? C30 C31 Fe3 68.7(7) . . ? C27 C31 H31A 125.8 . . ? C30 C31 H31A 125.8 . . ? Fe3 C31 H31A 125.8 . . ? C33 C32 C36 115.5(16) . . ? C33 C32 Fe3 70.2(9) . . ? C36 C32 Fe3 74.6(10) . . ? C33 C32 H32A 122.2 . . ? C36 C32 H32A 122.2 . . ? Fe3 C32 H32A 122.2 . . ? C34 C33 C32 108.3(16) . . ? C34 C33 Fe3 70.0(9) . . ? C32 C33 Fe3 69.4(9) . . ? C34 C33 H33A 125.9 . . ? C32 C33 H33A 125.9 . . ? Fe3 C33 H33A 125.9 . . ? C33 C34 C35 106.0(16) . . ? C33 C34 Fe3 70.0(9) . . ? C35 C34 Fe3 69.4(9) . . ? C33 C34 H34A 127.0 . . ? C35 C34 H34A 127.0 . . ? Fe3 C34 H34A 127.0 . . ? C34 C35 C36 111.5(15) . . ? C34 C35 Fe3 69.4(9) . . ? C36 C35 Fe3 72.2(9) . . ? C34 C35 H35A 124.3 . . ? C36 C35 H35A 124.3 . . ? Fe3 C35 H35A 124.3 . . ? C32 C36 C35 98.8(16) . . ? C32 C36 Fe3 66.0(10) . . ? C35 C36 Fe3 65.0(9) . . ? C32 C36 H36A 130.6 . . ? C35 C36 H36A 130.6 . . ? Fe3 C36 H36A 130.6 . . ? C41 C37 C38 107.1(8) . . ? C41 C37 C4 137.2(10) . . ? C38 C37 C4 114.9(9) . . ? C41 C37 Fe4 68.1(5) . . ? C38 C37 Fe4 67.4(5) . . ? C4 C37 Fe4 136.2(7) . . ? C39 C38 C37 106.9(10) . . ? C39 C38 Fe4 68.3(6) . . ? C37 C38 Fe4 71.2(6) . . ? C39 C38 H38A 126.6 . . ? C37 C38 H38A 126.6 . . ? Fe4 C38 H38A 126.6 . . ? C40 C39 C38 107.9(10) . . ? C40 C39 Fe4 68.6(7) . . ? C38 C39 Fe4 69.8(6) . . ? C40 C39 H39A 126.0 . . ? C38 C39 H39A 126.0 . . ? Fe4 C39 H39A 126.0 . . ? C39 C40 C41 109.1(10) . . ? C39 C40 Fe4 70.5(7) . . ? C41 C40 Fe4 71.2(7) . . ? C39 C40 H40A 125.4 . . ? C41 C40 H40A 125.4 . . ? Fe4 C40 H40A 125.4 . . ? C37 C41 C40 108.9(10) . . ? C37 C41 Fe4 71.8(6) . . ? C40 C41 Fe4 67.5(6) . . ? C37 C41 H41A 125.5 . . ? C40 C41 H41A 125.5 . . ? Fe4 C41 H41A 125.5 . . ? C43 C42 C46 112.5(17) . . ? C43 C42 Fe4 71.7(10) . . ? C46 C42 Fe4 71.8(10) . . ? C43 C42 H42A 123.7 . . ? C46 C42 H42A 123.7 . . ? Fe4 C42 H42A 123.7 . . ? C44 C43 C42 107.3(15) . . ? C44 C43 Fe4 70.8(9) . . ? C42 C43 Fe4 69.6(9) . . ? C44 C43 H43A 126.3 . . ? C42 C43 H43A 126.3 . . ? Fe4 C43 H43A 126.3 . . ? C43 C44 C45 111.1(16) . . ? C43 C44 Fe4 70.8(9) . . ? C45 C44 Fe4 69.3(9) . . ? C43 C44 H44A 124.4 . . ? C45 C44 H44A 124.4 . . ? Fe4 C44 H44A 124.4 . . ? C44 C45 C46 105.7(16) . . ? C44 C45 Fe4 71.7(9) . . ? C46 C45 Fe4 69.8(9) . . ? C44 C45 H45A 127.1 . . ? C46 C45 H45A 127.1 . . ? Fe4 C45 H45A 127.1 . . ? C42 C46 C45 103.3(16) . . ? C42 C46 Fe4 69.4(10) . . ? C45 C46 Fe4 67.3(9) . . ? C42 C46 H46A 128.3 . . ? C45 C46 H46A 128.3 . . ? Fe4 C46 H46A 128.3 . . ? C48 C47 C51 105.7(9) . . ? C48 C47 C5 122.9(9) . . ? C51 C47 C5 130.8(9) . . ? C48 C47 Fe5 67.6(6) . . ? C51 C47 Fe5 68.5(6) . . ? C5 C47 Fe5 121.2(7) . . ? C47 C48 C49 109.0(9) . . ? C47 C48 Fe5 71.7(6) . . ? C49 C48 Fe5 68.4(6) . . ? C47 C48 H48A 125.5 . . ? C49 C48 H48A 125.5 . . ? Fe5 C48 H48A 125.5 . . ? C50 C49 C48 108.1(9) . . ? C50 C49 Fe5 70.8(6) . . ? C48 C49 Fe5 69.8(6) . . ? C50 C49 H49A 126.0 . . ? C48 C49 H49A 126.0 . . ? Fe5 C49 H49A 126.0 . . ? C49 C50 C51 108.8(10) . . ? C49 C50 Fe5 68.7(7) . . ? C51 C50 Fe5 70.4(7) . . ? C49 C50 H50A 125.6 . . ? C51 C50 H50A 125.6 . . ? Fe5 C50 H50A 125.6 . . ? C50 C51 C47 108.5(10) . . ? C50 C51 Fe5 68.9(7) . . ? C47 C51 Fe5 70.2(6) . . ? C50 C51 H51A 125.8 . . ? C47 C51 H51A 125.8 . . ? Fe5 C51 H51A 125.8 . . ? C56 C52 C53 112.3(19) . . ? C56 C52 Fe5 71.5(11) . . ? C53 C52 Fe5 69.9(10) . . ? C56 C52 H52A 123.8 . . ? C53 C52 H52A 123.8 . . ? Fe5 C52 H52A 123.8 . . ? C54 C53 C52 103.9(18) . . ? C54 C53 Fe5 69.7(10) . . ? C52 C53 Fe5 68.4(10) . . ? C54 C53 H53A 128.0 . . ? C52 C53 H53A 128.0 . . ? Fe5 C53 H53A 128.0 . . ? C55 C54 C53 107.8(16) . . ? C55 C54 Fe5 70.5(9) . . ? C53 C54 Fe5 69.5(9) . . ? C55 C54 H54A 126.1 . . ? C53 C54 H54A 126.1 . . ? Fe5 C54 H54A 126.1 . . ? C54 C55 C56 109.2(17) . . ? C54 C55 Fe5 69.4(10) . . ? C56 C55 Fe5 69.0(9) . . ? C54 C55 H55A 125.4 . . ? C56 C55 H55A 125.4 . . ? Fe5 C55 H55A 125.4 . . ? C52 C56 C55 106.7(19) . . ? C52 C56 Fe5 70.2(11) . . ? C55 C56 Fe5 70.7(10) . . ? C52 C56 H56A 126.6 . . ? C55 C56 H56A 126.6 . . ? Fe5 C56 H56A 126.6 . . ? C58 C57 C61 106.4(9) . . ? C58 C57 C6 135.4(10) . . ? C61 C57 C6 116.9(9) . . ? C58 C57 Fe6 69.4(6) . . ? C61 C57 Fe6 68.0(6) . . ? C6 C57 Fe6 136.0(7) . . ? C57 C58 C59 108.5(10) . . ? C57 C58 Fe6 70.2(6) . . ? C59 C58 Fe6 69.0(6) . . ? C57 C58 H58A 125.7 . . ? C59 C58 H58A 125.7 . . ? Fe6 C58 H58A 125.7 . . ? C60 C59 C58 107.3(10) . . ? C60 C59 Fe6 67.7(6) . . ? C58 C59 Fe6 69.8(6) . . ? C60 C59 H59A 126.4 . . ? C58 C59 H59A 126.4 . . ? Fe6 C59 H59A 126.4 . . ? C59 C60 C61 108.8(10) . . ? C59 C60 Fe6 71.7(7) . . ? C61 C60 Fe6 70.6(6) . . ? C59 C60 H60A 125.6 . . ? C61 C60 H60A 125.6 . . ? Fe6 C60 H60A 125.6 . . ? C60 C61 C57 108.9(10) . . ? C60 C61 Fe6 68.3(6) . . ? C57 C61 Fe6 71.2(6) . . ? C60 C61 H61A 125.5 . . ? C57 C61 H61A 125.5 . . ? Fe6 C61 H61A 125.5 . . ? C63 C62 C66 109.0(12) . . ? C63 C62 Fe6 70.7(7) . . ? C66 C62 Fe6 70.8(7) . . ? C63 C62 H62A 125.5 . . ? C66 C62 H62A 125.5 . . ? Fe6 C62 H62A 125.5 . . ? C64 C63 C62 107.5(13) . . ? C64 C63 Fe6 71.0(8) . . ? C62 C63 Fe6 69.7(7) . . ? C64 C63 H63A 126.2 . . ? C62 C63 H63A 126.2 . . ? Fe6 C63 H63A 126.2 . . ? C63 C64 C65 110.1(13) . . ? C63 C64 Fe6 69.8(8) . . ? C65 C64 Fe6 69.7(8) . . ? C63 C64 H64A 124.9 . . ? C65 C64 H64A 124.9 . . ? Fe6 C64 H64A 124.9 . . ? C64 C65 C66 105.7(13) . . ? C64 C65 Fe6 70.5(8) . . ? C66 C65 Fe6 69.7(8) . . ? C64 C65 H65A 127.1 . . ? C66 C65 H65A 127.1 . . ? Fe6 C65 H65A 127.1 . . ? C62 C66 C65 107.6(12) . . ? C62 C66 Fe6 69.4(7) . . ? C65 C66 Fe6 69.6(8) . . ? C62 C66 H66A 126.2 . . ? C65 C66 H66A 126.2 . . ? Fe6 C66 H66A 126.2 . . ? C2S C1S C6S 120.0 . . ? C2S C1S Cl1 120.7(11) . . ? C6S C1S Cl1 119.3(11) . . ? C1S C2S C3S 120.0 . . ? C1S C2S Cl2 119.6(12) . . ? C3S C2S Cl2 120.3(12) . . ? C4S C3S C2S 120.0 . . ? C4S C3S H3S 120.0 . . ? C2S C3S H3S 120.0 . . ? C3S C4S C5S 120.0 . . ? C3S C4S H4S 120.0 . . ? C5S C4S H4S 120.0 . . ? C6S C5S C4S 120.0 . . ? C6S C5S H5S 120.0 . . ? C4S C5S H5S 120.0 . . ? C5S C6S C1S 120.0 . . ? C5S C6S H6S 120.0 . . ? C1S C6S H6S 120.0 . . ? 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 C1 C2 C3 13.3(15) . . . . ? C7 C1 C2 C3 -157.1(9) . . . . ? C6 C1 C2 C17 -148.4(10) . . . . ? C7 C1 C2 C17 41.1(14) . . . . ? C1 C2 C3 C4 -13.0(14) . . . . ? C17 C2 C3 C4 149.8(9) . . . . ? C1 C2 C3 C27 159.2(9) . . . . ? C17 C2 C3 C27 -38.0(14) . . . . ? C2 C3 C4 C5 12.4(15) . . . . ? C27 C3 C4 C5 -159.9(9) . . . . ? C2 C3 C4 C37 -150.2(10) . . . . ? C27 C3 C4 C37 37.5(15) . . . . ? C3 C4 C5 C6 -11.5(14) . . . . ? C37 C4 C5 C6 153.0(9) . . . . ? C3 C4 C5 C47 158.0(9) . . . . ? C37 C4 C5 C47 -37.5(13) . . . . ? C2 C1 C6 C5 -12.8(15) . . . . ? C7 C1 C6 C5 157.1(9) . . . . ? C2 C1 C6 C57 147.4(9) . . . . ? C7 C1 C6 C57 -42.7(13) . . . . ? C4 C5 C6 C1 11.5(14) . . . . ? C47 C5 C6 C1 -158.6(9) . . . . ? C4 C5 C6 C57 -146.8(9) . . . . ? C47 C5 C6 C57 43.1(13) . . . . ? C6 C1 C7 C8 -136.9(10) . . . . ? C2 C1 C7 C8 33.4(14) . . . . ? C6 C1 C7 C11 39.5(17) . . . . ? C2 C1 C7 C11 -150.2(11) . . . . ? C6 C1 C7 Fe1 -54.0(13) . . . . ? C2 C1 C7 Fe1 116.3(9) . . . . ? C15 Fe1 C7 C8 -159(2) . . . . ? C10 Fe1 C7 C8 -81.6(7) . . . . ? C9 Fe1 C7 C8 -37.2(7) . . . . ? C16 Fe1 C7 C8 162.7(8) . . . . ? C14 Fe1 C7 C8 41.2(15) . . . . ? C12 Fe1 C7 C8 121.0(8) . . . . ? C13 Fe1 C7 C8 76.8(9) . . . . ? C11 Fe1 C7 C8 -120.0(9) . . . . ? C15 Fe1 C7 C11 -39(2) . . . . ? C8 Fe1 C7 C11 120.0(9) . . . . ? C10 Fe1 C7 C11 38.5(7) . . . . ? C9 Fe1 C7 C11 82.9(7) . . . . ? C16 Fe1 C7 C11 -77.3(9) . . . . ? C14 Fe1 C7 C11 161.2(12) . . . . ? C12 Fe1 C7 C11 -118.9(8) . . . . ? C13 Fe1 C7 C11 -163.2(8) . . . . ? C15 Fe1 C7 C1 88(2) . . . . ? C8 Fe1 C7 C1 -112.7(11) . . . . ? C10 Fe1 C7 C1 165.8(10) . . . . ? C9 Fe1 C7 C1 -149.8(10) . . . . ? C16 Fe1 C7 C1 50.0(12) . . . . ? C14 Fe1 C7 C1 -71.5(16) . . . . ? C12 Fe1 C7 C1 8.4(11) . . . . ? C13 Fe1 C7 C1 -35.9(11) . . . . ? C11 Fe1 C7 C1 127.3(11) . . . . ? C11 C7 C8 C9 2.4(12) . . . . ? C1 C7 C8 C9 179.5(9) . . . . ? Fe1 C7 C8 C9 60.1(8) . . . . ? C11 C7 C8 Fe1 -57.7(7) . . . . ? C1 C7 C8 Fe1 119.5(9) . . . . ? C15 Fe1 C8 C9 46.0(17) . . . . ? C10 Fe1 C8 C9 -38.8(7) . . . . ? C16 Fe1 C8 C9 -171.4(19) . . . . ? C14 Fe1 C8 C9 76.9(9) . . . . ? C12 Fe1 C8 C9 160.2(8) . . . . ? C13 Fe1 C8 C9 118.4(8) . . . . ? C11 Fe1 C8 C9 -82.9(8) . . . . ? C7 Fe1 C8 C9 -120.2(10) . . . . ? C15 Fe1 C8 C7 166.3(14) . . . . ? C10 Fe1 C8 C7 81.4(7) . . . . ? C9 Fe1 C8 C7 120.2(10) . . . . ? C16 Fe1 C8 C7 -51(2) . . . . ? C14 Fe1 C8 C7 -162.8(7) . . . . ? C12 Fe1 C8 C7 -79.6(9) . . . . ? C13 Fe1 C8 C7 -121.3(8) . . . . ? C11 Fe1 C8 C7 37.3(6) . . . . ? C7 C8 C9 C10 -1.9(13) . . . . ? Fe1 C8 C9 C10 59.3(8) . . . . ? C7 C8 C9 Fe1 -61.2(8) . . . . ? C15 Fe1 C9 C8 -159.0(9) . . . . ? C10 Fe1 C9 C8 117.9(10) . . . . ? C16 Fe1 C9 C8 173.3(14) . . . . ? C14 Fe1 C9 C8 -119.6(8) . . . . ? C12 Fe1 C9 C8 -52.7(18) . . . . ? C13 Fe1 C9 C8 -79.1(9) . . . . ? C11 Fe1 C9 C8 81.0(7) . . . . ? C7 Fe1 C9 C8 37.3(7) . . . . ? C15 Fe1 C9 C10 83.2(9) . . . . ? C8 Fe1 C9 C10 -117.9(10) . . . . ? C16 Fe1 C9 C10 55.4(17) . . . . ? C14 Fe1 C9 C10 122.5(8) . . . . ? C12 Fe1 C9 C10 -170.6(14) . . . . ? C13 Fe1 C9 C10 163.0(8) . . . . ? C11 Fe1 C9 C10 -36.9(7) . . . . ? C7 Fe1 C9 C10 -80.6(7) . . . . ? C8 C9 C10 C11 0.6(13) . . . . ? Fe1 C9 C10 C11 59.9(8) . . . . ? C8 C9 C10 Fe1 -59.2(8) . . . . ? C15 Fe1 C10 C9 -114.6(8) . . . . ? C8 Fe1 C10 C9 38.4(6) . . . . ? C16 Fe1 C10 C9 -157.3(7) . . . . ? C14 Fe1 C10 C9 -74.8(9) . . . . ? C12 Fe1 C10 C9 170.9(14) . . . . ? C13 Fe1 C10 C9 -41.8(18) . . . . ? C11 Fe1 C10 C9 120.9(9) . . . . ? C7 Fe1 C10 C9 82.6(7) . . . . ? C15 Fe1 C10 C11 124.6(8) . . . . ? C8 Fe1 C10 C11 -82.5(7) . . . . ? C9 Fe1 C10 C11 -120.9(9) . . . . ? C16 Fe1 C10 C11 81.8(8) . . . . ? C14 Fe1 C10 C11 164.3(7) . . . . ? C12 Fe1 C10 C11 50.0(18) . . . . ? C13 Fe1 C10 C11 -162.7(15) . . . . ? C7 Fe1 C10 C11 -38.3(6) . . . . ? C9 C10 C11 C7 0.8(13) . . . . ? Fe1 C10 C11 C7 59.8(7) . . . . ? C9 C10 C11 Fe1 -59.0(8) . . . . ? C8 C7 C11 C10 -1.9(12) . . . . ? C1 C7 C11 C10 -178.6(10) . . . . ? Fe1 C7 C11 C10 -58.3(8) . . . . ? C8 C7 C11 Fe1 56.4(7) . . . . ? C1 C7 C11 Fe1 -120.3(11) . . . . ? C15 Fe1 C11 C10 -74.6(9) . . . . ? C8 Fe1 C11 C10 80.8(7) . . . . ? C9 Fe1 C11 C10 37.1(7) . . . . ? C16 Fe1 C11 C10 -118.3(8) . . . . ? C14 Fe1 C11 C10 -40.9(17) . . . . ? C12 Fe1 C11 C10 -160.6(8) . . . . ? C13 Fe1 C11 C10 161.6(17) . . . . ? C7 Fe1 C11 C10 118.2(9) . . . . ? C15 Fe1 C11 C7 167.2(7) . . . . ? C8 Fe1 C11 C7 -37.4(6) . . . . ? C10 Fe1 C11 C7 -118.2(9) . . . . ? C9 Fe1 C11 C7 -81.1(6) . . . . ? C16 Fe1 C11 C7 123.5(7) . . . . ? C14 Fe1 C11 C7 -159.1(14) . . . . ? C12 Fe1 C11 C7 81.2(9) . . . . ? C13 Fe1 C11 C7 43.4(19) . . . . ? C15 Fe1 C12 C16 -38.5(9) . . . . ? C8 Fe1 C12 C16 166.8(9) . . . . ? C10 Fe1 C12 C16 43(2) . . . . ? C9 Fe1 C12 C16 -153.9(14) . . . . ? C14 Fe1 C12 C16 -80.5(10) . . . . ? C13 Fe1 C12 C16 -118.7(14) . . . . ? C11 Fe1 C12 C16 80.4(11) . . . . ? C7 Fe1 C12 C16 123.7(9) . . . . ? C15 Fe1 C12 C13 80.2(10) . . . . ? C8 Fe1 C12 C13 -74.4(11) . . . . ? C10 Fe1 C12 C13 162.1(13) . . . . ? C9 Fe1 C12 C13 -35(2) . . . . ? C16 Fe1 C12 C13 118.7(14) . . . . ? C14 Fe1 C12 C13 38.2(9) . . . . ? C11 Fe1 C12 C13 -160.9(9) . . . . ? C7 Fe1 C12 C13 -117.6(9) . . . . ? C16 C12 C13 C14 -0.5(17) . . . . ? Fe1 C12 C13 C14 -59.8(10) . . . . ? C16 C12 C13 Fe1 59.3(11) . . . . ? C15 Fe1 C13 C14 35.3(9) . . . . ? C8 Fe1 C13 C14 -117.9(9) . . . . ? C10 Fe1 C13 C14 -45(2) . . . . ? C9 Fe1 C13 C14 -76.0(11) . . . . ? C16 Fe1 C13 C14 80.2(10) . . . . ? C12 Fe1 C13 C14 117.6(14) . . . . ? C11 Fe1 C13 C14 168.1(14) . . . . ? C7 Fe1 C13 C14 -159.6(8) . . . . ? C15 Fe1 C13 C12 -82.3(10) . . . . ? C8 Fe1 C13 C12 124.5(9) . . . . ? C10 Fe1 C13 C12 -162.8(14) . . . . ? C9 Fe1 C13 C12 166.4(9) . . . . ? C16 Fe1 C13 C12 -37.4(8) . . . . ? C14 Fe1 C13 C12 -117.6(14) . . . . ? C11 Fe1 C13 C12 51(2) . . . . ? C7 Fe1 C13 C12 82.8(11) . . . . ? C12 C13 C14 C15 2.1(17) . . . . ? Fe1 C13 C14 C15 -57.5(12) . . . . ? C12 C13 C14 Fe1 59.6(10) . . . . ? C8 Fe1 C14 C15 -159.1(9) . . . . ? C10 Fe1 C14 C15 -76.8(11) . . . . ? C9 Fe1 C14 C15 -117.9(10) . . . . ? C16 Fe1 C14 C15 39.0(9) . . . . ? C12 Fe1 C14 C15 82.4(10) . . . . ? C13 Fe1 C14 C15 121.7(14) . . . . ? C11 Fe1 C14 C15 -46.3(19) . . . . ? C7 Fe1 C14 C15 170.9(11) . . . . ? C15 Fe1 C14 C13 -121.7(14) . . . . ? C8 Fe1 C14 C13 79.2(11) . . . . ? C10 Fe1 C14 C13 161.6(10) . . . . ? C9 Fe1 C14 C13 120.4(10) . . . . ? C16 Fe1 C14 C13 -82.7(11) . . . . ? C12 Fe1 C14 C13 -39.3(10) . . . . ? C11 Fe1 C14 C13 -167.9(14) . . . . ? C7 Fe1 C14 C13 49.2(17) . . . . ? C13 C14 C15 C16 -2.9(19) . . . . ? Fe1 C14 C15 C16 -61.2(12) . . . . ? C13 C14 C15 Fe1 58.3(11) . . . . ? C8 Fe1 C15 C14 45(2) . . . . ? C10 Fe1 C15 C14 120.6(10) . . . . ? C9 Fe1 C15 C14 77.3(11) . . . . ? C16 Fe1 C15 C14 -118.7(15) . . . . ? C12 Fe1 C15 C14 -81.5(10) . . . . ? C13 Fe1 C15 C14 -36.5(10) . . . . ? C11 Fe1 C15 C14 162.0(8) . . . . ? C7 Fe1 C15 C14 -167.8(16) . . . . ? C8 Fe1 C15 C16 163.6(13) . . . . ? C10 Fe1 C15 C16 -120.7(11) . . . . ? C9 Fe1 C15 C16 -163.9(10) . . . . ? C14 Fe1 C15 C16 118.7(15) . . . . ? C12 Fe1 C15 C16 37.3(9) . . . . ? C13 Fe1 C15 C16 82.2(12) . . . . ? C11 Fe1 C15 C16 -79.2(12) . . . . ? C7 Fe1 C15 C16 -49(3) . . . . ? C13 C12 C16 C15 -1.1(19) . . . . ? Fe1 C12 C16 C15 58.1(12) . . . . ? C13 C12 C16 Fe1 -59.3(11) . . . . ? C14 C15 C16 C12 3(2) . . . . ? Fe1 C15 C16 C12 -59.8(12) . . . . ? C14 C15 C16 Fe1 62.3(12) . . . . ? C15 Fe1 C16 C12 119.0(15) . . . . ? C8 Fe1 C16 C12 -37(2) . . . . ? C10 Fe1 C16 C12 -162.7(9) . . . . ? C9 Fe1 C16 C12 157.0(13) . . . . ? C14 Fe1 C16 C12 82.4(10) . . . . ? C13 Fe1 C16 C12 38.7(10) . . . . ? C11 Fe1 C16 C12 -119.2(9) . . . . ? C7 Fe1 C16 C12 -76.7(11) . . . . ? C8 Fe1 C16 C15 -156.4(17) . . . . ? C10 Fe1 C16 C15 78.3(12) . . . . ? C9 Fe1 C16 C15 38(2) . . . . ? C14 Fe1 C16 C15 -36.6(11) . . . . ? C12 Fe1 C16 C15 -119.0(15) . . . . ? C13 Fe1 C16 C15 -80.3(12) . . . . ? C11 Fe1 C16 C15 121.8(11) . . . . ? C7 Fe1 C16 C15 164.3(10) . . . . ? C1 C2 C17 C18 -75.5(17) . . . . ? C3 C2 C17 C18 122.4(13) . . . . ? C1 C2 C17 C21 112.4(11) . . . . ? C3 C2 C17 C21 -49.7(13) . . . . ? C1 C2 C17 Fe2 29.2(15) . . . . ? C3 C2 C17 Fe2 -133.0(9) . . . . ? C25 Fe2 C17 C18 -155.7(13) . . . . ? C20 Fe2 C17 C18 -81.1(7) . . . . ? C24 Fe2 C17 C18 34.8(16) . . . . ? C21 Fe2 C17 C18 -119.9(9) . . . . ? C23 Fe2 C17 C18 77.4(8) . . . . ? C19 Fe2 C17 C18 -37.8(7) . . . . ? C22 Fe2 C17 C18 121.0(7) . . . . ? C26 Fe2 C17 C18 164.3(6) . . . . ? C25 Fe2 C17 C21 -35.8(15) . . . . ? C20 Fe2 C17 C21 38.8(7) . . . . ? C24 Fe2 C17 C21 154.7(13) . . . . ? C23 Fe2 C17 C21 -162.7(7) . . . . ? C18 Fe2 C17 C21 119.9(9) . . . . ? C19 Fe2 C17 C21 82.0(7) . . . . ? C22 Fe2 C17 C21 -119.1(7) . . . . ? C26 Fe2 C17 C21 -75.9(8) . . . . ? C25 Fe2 C17 C2 70.0(17) . . . . ? C20 Fe2 C17 C2 144.6(11) . . . . ? C24 Fe2 C17 C2 -99.5(16) . . . . ? C21 Fe2 C17 C2 105.8(12) . . . . ? C23 Fe2 C17 C2 -56.9(12) . . . . ? C18 Fe2 C17 C2 -134.3(13) . . . . ? C19 Fe2 C17 C2 -172.2(11) . . . . ? C22 Fe2 C17 C2 -13.3(11) . . . . ? C26 Fe2 C17 C2 29.9(12) . . . . ? C21 C17 C18 C19 3.1(13) . . . . ? C2 C17 C18 C19 -169.5(12) . . . . ? Fe2 C17 C18 C19 60.2(8) . . . . ? C21 C17 C18 Fe2 -57.1(7) . . . . ? C2 C17 C18 Fe2 130.2(13) . . . . ? C25 Fe2 C18 C19 37.5(16) . . . . ? C20 Fe2 C18 C19 -37.0(7) . . . . ? C24 Fe2 C18 C19 74.3(8) . . . . ? C21 Fe2 C18 C19 -81.3(7) . . . . ? C23 Fe2 C18 C19 117.6(7) . . . . ? C22 Fe2 C18 C19 160.1(7) . . . . ? C26 Fe2 C18 C19 -162.8(14) . . . . ? C17 Fe2 C18 C19 -118.8(10) . . . . ? C25 Fe2 C18 C17 156.3(13) . . . . ? C20 Fe2 C18 C17 81.8(7) . . . . ? C24 Fe2 C18 C17 -166.9(6) . . . . ? C21 Fe2 C18 C17 37.5(6) . . . . ? C23 Fe2 C18 C17 -123.6(6) . . . . ? C19 Fe2 C18 C17 118.8(10) . . . . ? C22 Fe2 C18 C17 -81.1(7) . . . . ? C26 Fe2 C18 C17 -44.0(17) . . . . ? C17 C18 C19 C20 -2.7(14) . . . . ? Fe2 C18 C19 C20 58.1(9) . . . . ? C17 C18 C19 Fe2 -60.8(8) . . . . ? C25 Fe2 C19 C20 75.7(9) . . . . ? C24 Fe2 C19 C20 117.4(8) . . . . ? C21 Fe2 C19 C20 -37.8(7) . . . . ? C23 Fe2 C19 C20 157.8(7) . . . . ? C18 Fe2 C19 C20 -119.8(10) . . . . ? C22 Fe2 C19 C20 -174.6(12) . . . . ? C26 Fe2 C19 C20 46.1(16) . . . . ? C17 Fe2 C19 C20 -81.9(8) . . . . ? C25 Fe2 C19 C18 -164.4(7) . . . . ? C20 Fe2 C19 C18 119.8(10) . . . . ? C24 Fe2 C19 C18 -122.8(7) . . . . ? C21 Fe2 C19 C18 82.0(7) . . . . ? C23 Fe2 C19 C18 -82.4(8) . . . . ? C22 Fe2 C19 C18 -54.8(16) . . . . ? C26 Fe2 C19 C18 166.0(12) . . . . ? C17 Fe2 C19 C18 37.9(6) . . . . ? C18 C19 C20 C21 1.2(15) . . . . ? Fe2 C19 C20 C21 59.8(9) . . . . ? C18 C19 C20 Fe2 -58.6(9) . . . . ? C25 Fe2 C20 C19 -120.4(8) . . . . ? C24 Fe2 C20 C19 -78.7(9) . . . . ? C21 Fe2 C20 C19 119.8(11) . . . . ? C23 Fe2 C20 C19 -52.0(16) . . . . ? C18 Fe2 C20 C19 37.4(7) . . . . ? C22 Fe2 C20 C19 174.8(12) . . . . ? C26 Fe2 C20 C19 -160.5(7) . . . . ? C17 Fe2 C20 C19 81.2(8) . . . . ? C25 Fe2 C20 C21 119.8(8) . . . . ? C24 Fe2 C20 C21 161.6(7) . . . . ? C23 Fe2 C20 C21 -171.8(11) . . . . ? C18 Fe2 C20 C21 -82.4(8) . . . . ? C19 Fe2 C20 C21 -119.8(11) . . . . ? C22 Fe2 C20 C21 55.0(17) . . . . ? C26 Fe2 C20 C21 79.7(9) . . . . ? C17 Fe2 C20 C21 -38.6(7) . . . . ? C19 C20 C21 C17 0.8(14) . . . . ? Fe2 C20 C21 C17 61.5(8) . . . . ? C19 C20 C21 Fe2 -60.7(9) . . . . ? C18 C17 C21 C20 -2.4(12) . . . . ? C2 C17 C21 C20 172.0(9) . . . . ? Fe2 C17 C21 C20 -60.0(8) . . . . ? C18 C17 C21 Fe2 57.6(7) . . . . ? C2 C17 C21 Fe2 -128.0(9) . . . . ? C25 Fe2 C21 C20 -76.8(9) . . . . ? C24 Fe2 C21 C20 -42.0(16) . . . . ? C23 Fe2 C21 C20 169.1(15) . . . . ? C18 Fe2 C21 C20 80.5(8) . . . . ? C19 Fe2 C21 C20 36.9(8) . . . . ? C22 Fe2 C21 C20 -159.5(8) . . . . ? C26 Fe2 C21 C20 -119.0(8) . . . . ? C17 Fe2 C21 C20 117.7(10) . . . . ? C25 Fe2 C21 C17 165.5(7) . . . . ? C20 Fe2 C21 C17 -117.7(10) . . . . ? C24 Fe2 C21 C17 -159.7(11) . . . . ? C23 Fe2 C21 C17 51.4(19) . . . . ? C18 Fe2 C21 C17 -37.2(6) . . . . ? C19 Fe2 C21 C17 -80.8(7) . . . . ? C22 Fe2 C21 C17 82.8(8) . . . . ? C26 Fe2 C21 C17 123.3(7) . . . . ? C25 Fe2 C22 C26 -37.8(8) . . . . ? C20 Fe2 C22 C26 33.4(17) . . . . ? C24 Fe2 C22 C26 -82.2(8) . . . . ? C21 Fe2 C22 C26 74.5(9) . . . . ? C23 Fe2 C22 C26 -119.6(11) . . . . ? C18 Fe2 C22 C26 162.4(7) . . . . ? C19 Fe2 C22 C26 -156.5(13) . . . . ? C17 Fe2 C22 C26 118.8(7) . . . . ? C25 Fe2 C22 C23 81.8(8) . . . . ? C20 Fe2 C22 C23 153.1(13) . . . . ? C24 Fe2 C22 C23 37.4(7) . . . . ? C21 Fe2 C22 C23 -165.8(7) . . . . ? C18 Fe2 C22 C23 -77.9(8) . . . . ? C19 Fe2 C22 C23 -36.9(17) . . . . ? C26 Fe2 C22 C23 119.6(10) . . . . ? C17 Fe2 C22 C23 -121.6(7) . . . . ? C26 C22 C23 C24 0.8(14) . . . . ? Fe2 C22 C23 C24 -58.6(8) . . . . ? C26 C22 C23 Fe2 59.4(9) . . . . ? C25 Fe2 C23 C24 39.0(8) . . . . ? C20 Fe2 C23 C24 -37.1(16) . . . . ? C21 Fe2 C23 C24 160.8(15) . . . . ? C18 Fe2 C23 C24 -117.3(8) . . . . ? C19 Fe2 C23 C24 -74.1(9) . . . . ? C22 Fe2 C23 C24 119.8(11) . . . . ? C26 Fe2 C23 C24 82.7(8) . . . . ? C17 Fe2 C23 C24 -159.6(7) . . . . ? C25 Fe2 C23 C22 -80.8(8) . . . . ? C20 Fe2 C23 C22 -156.8(12) . . . . ? C24 Fe2 C23 C22 -119.8(11) . . . . ? C21 Fe2 C23 C22 41.0(19) . . . . ? C18 Fe2 C23 C22 123.0(7) . . . . ? C19 Fe2 C23 C22 166.1(7) . . . . ? C26 Fe2 C23 C22 -37.1(7) . . . . ? C17 Fe2 C23 C22 80.6(9) . . . . ? C22 C23 C24 C25 0.1(14) . . . . ? Fe2 C23 C24 C25 -59.4(9) . . . . ? C22 C23 C24 Fe2 59.5(8) . . . . ? C25 Fe2 C24 C23 -117.5(11) . . . . ? C20 Fe2 C24 C23 163.9(8) . . . . ? C21 Fe2 C24 C23 -165.9(11) . . . . ? C18 Fe2 C24 C23 82.8(8) . . . . ? C19 Fe2 C24 C23 123.1(8) . . . . ? C22 Fe2 C24 C23 -37.3(7) . . . . ? C26 Fe2 C24 C23 -80.4(8) . . . . ? C17 Fe2 C24 C23 56.7(17) . . . . ? C20 Fe2 C24 C25 -78.7(9) . . . . ? C21 Fe2 C24 C25 -48.5(16) . . . . ? C23 Fe2 C24 C25 117.5(11) . . . . ? C18 Fe2 C24 C25 -159.8(7) . . . . ? C19 Fe2 C24 C25 -119.5(8) . . . . ? C22 Fe2 C24 C25 80.1(8) . . . . ? C26 Fe2 C24 C25 37.0(8) . . . . ? C17 Fe2 C24 C25 174.1(12) . . . . ? C23 C24 C25 C26 -0.9(15) . . . . ? Fe2 C24 C25 C26 -61.5(10) . . . . ? C23 C24 C25 Fe2 60.6(8) . . . . ? C20 Fe2 C25 C26 -122.5(8) . . . . ? C24 Fe2 C25 C26 119.9(11) . . . . ? C21 Fe2 C25 C26 -81.1(9) . . . . ? C23 Fe2 C25 C26 81.4(8) . . . . ? C18 Fe2 C25 C26 170.1(11) . . . . ? C19 Fe2 C25 C26 -162.6(7) . . . . ? C22 Fe2 C25 C26 37.5(7) . . . . ? C17 Fe2 C25 C26 -54.7(16) . . . . ? C20 Fe2 C25 C24 117.6(8) . . . . ? C21 Fe2 C25 C24 159.0(7) . . . . ? C23 Fe2 C25 C24 -38.5(7) . . . . ? C18 Fe2 C25 C24 50.2(17) . . . . ? C19 Fe2 C25 C24 77.5(9) . . . . ? C22 Fe2 C25 C24 -82.5(8) . . . . ? C26 Fe2 C25 C24 -119.9(11) . . . . ? C17 Fe2 C25 C24 -174.7(11) . . . . ? C24 C25 C26 C22 1.4(16) . . . . ? Fe2 C25 C26 C22 -59.1(9) . . . . ? C24 C25 C26 Fe2 60.5(10) . . . . ? C23 C22 C26 C25 -1.3(14) . . . . ? Fe2 C22 C26 C25 57.5(9) . . . . ? C23 C22 C26 Fe2 -58.8(8) . . . . ? C20 Fe2 C26 C25 74.2(9) . . . . ? C24 Fe2 C26 C25 -37.6(8) . . . . ? C21 Fe2 C26 C25 116.8(8) . . . . ? C23 Fe2 C26 C25 -81.5(8) . . . . ? C18 Fe2 C26 C25 -168.3(14) . . . . ? C19 Fe2 C26 C25 41.0(16) . . . . ? C22 Fe2 C26 C25 -119.0(11) . . . . ? C17 Fe2 C26 C25 158.4(8) . . . . ? C25 Fe2 C26 C22 119.0(11) . . . . ? C20 Fe2 C26 C22 -166.8(7) . . . . ? C24 Fe2 C26 C22 81.4(8) . . . . ? C21 Fe2 C26 C22 -124.2(7) . . . . ? C23 Fe2 C26 C22 37.5(7) . . . . ? C18 Fe2 C26 C22 -49.3(18) . . . . ? C19 Fe2 C26 C22 160.0(11) . . . . ? C17 Fe2 C26 C22 -82.6(8) . . . . ? C4 C3 C27 C31 -158.7(11) . . . . ? C2 C3 C27 C31 29.1(18) . . . . ? C4 C3 C27 C28 26.5(15) . . . . ? C2 C3 C27 C28 -145.7(11) . . . . ? C4 C3 C27 Fe3 110.3(10) . . . . ? C2 C3 C27 Fe3 -62.0(13) . . . . ? C32 Fe3 C27 C31 -126.4(8) . . . . ? C29 Fe3 C27 C31 82.2(7) . . . . ? C35 Fe3 C27 C31 161.8(19) . . . . ? C33 Fe3 C27 C31 -83.5(9) . . . . ? C34 Fe3 C27 C31 -48.0(15) . . . . ? C30 Fe3 C27 C31 37.8(7) . . . . ? C28 Fe3 C27 C31 119.0(9) . . . . ? C36 Fe3 C27 C31 -167.7(8) . . . . ? C32 Fe3 C27 C28 114.6(8) . . . . ? C29 Fe3 C27 C28 -36.8(7) . . . . ? C35 Fe3 C27 C28 43(2) . . . . ? C33 Fe3 C27 C28 157.5(8) . . . . ? C34 Fe3 C27 C28 -167.1(13) . . . . ? C30 Fe3 C27 C28 -81.2(7) . . . . ? C31 Fe3 C27 C28 -119.0(9) . . . . ? C36 Fe3 C27 C28 73.3(9) . . . . ? C32 Fe3 C27 C3 1.3(11) . . . . ? C29 Fe3 C27 C3 -150.1(10) . . . . ? C35 Fe3 C27 C3 -71(2) . . . . ? C33 Fe3 C27 C3 44.2(12) . . . . ? C34 Fe3 C27 C3 79.6(16) . . . . ? C30 Fe3 C27 C3 165.5(10) . . . . ? C31 Fe3 C27 C3 127.7(12) . . . . ? C28 Fe3 C27 C3 -113.3(12) . . . . ? C36 Fe3 C27 C3 -40.0(12) . . . . ? C31 C27 C28 C29 -1.3(14) . . . . ? C3 C27 C28 C29 174.7(10) . . . . ? Fe3 C27 C28 C29 57.2(9) . . . . ? C31 C27 C28 Fe3 -58.5(8) . . . . ? C3 C27 C28 Fe3 117.4(10) . . . . ? C32 Fe3 C28 C29 154.7(9) . . . . ? C35 Fe3 C28 C29 73.0(10) . . . . ? C33 Fe3 C28 C29 -171.5(14) . . . . ? C34 Fe3 C28 C29 39(3) . . . . ? C30 Fe3 C28 C29 -38.9(8) . . . . ? C31 Fe3 C28 C29 -83.3(8) . . . . ? C27 Fe3 C28 C29 -121.0(11) . . . . ? C36 Fe3 C28 C29 115.0(9) . . . . ? C32 Fe3 C28 C27 -84.3(9) . . . . ? C29 Fe3 C28 C27 121.0(11) . . . . ? C35 Fe3 C28 C27 -166.0(7) . . . . ? C33 Fe3 C28 C27 -50.5(17) . . . . ? C34 Fe3 C28 C27 160(2) . . . . ? C30 Fe3 C28 C27 82.1(7) . . . . ? C31 Fe3 C28 C27 37.6(6) . . . . ? C36 Fe3 C28 C27 -124.0(7) . . . . ? C27 C28 C29 C30 2.0(15) . . . . ? Fe3 C28 C29 C30 60.5(9) . . . . ? C27 C28 C29 Fe3 -58.6(9) . . . . ? C32 Fe3 C29 C28 -54.6(16) . . . . ? C35 Fe3 C29 C28 -126.1(9) . . . . ? C33 Fe3 C29 C28 167(2) . . . . ? C34 Fe3 C29 C28 -167.6(9) . . . . ? C30 Fe3 C29 C28 117.8(11) . . . . ? C31 Fe3 C29 C28 80.0(8) . . . . ? C27 Fe3 C29 C28 36.7(7) . . . . ? C36 Fe3 C29 C28 -81.1(10) . . . . ? C32 Fe3 C29 C30 -172.4(12) . . . . ? C35 Fe3 C29 C30 116.1(8) . . . . ? C33 Fe3 C29 C30 49(2) . . . . ? C34 Fe3 C29 C30 74.6(10) . . . . ? C31 Fe3 C29 C30 -37.8(7) . . . . ? C28 Fe3 C29 C30 -117.8(11) . . . . ? C27 Fe3 C29 C30 -81.1(7) . . . . ? C36 Fe3 C29 C30 161.1(8) . . . . ? C28 C29 C30 C31 -1.9(14) . . . . ? Fe3 C29 C30 C31 59.6(8) . . . . ? C28 C29 C30 Fe3 -61.4(9) . . . . ? C32 Fe3 C30 C29 167(2) . . . . ? C35 Fe3 C30 C29 -81.9(9) . . . . ? C33 Fe3 C30 C29 -164.7(8) . . . . ? C34 Fe3 C30 C29 -125.0(8) . . . . ? C31 Fe3 C30 C29 119.3(10) . . . . ? C28 Fe3 C30 C29 38.4(7) . . . . ? C27 Fe3 C30 C29 82.2(7) . . . . ? C36 Fe3 C30 C29 -41.6(17) . . . . ? C32 Fe3 C30 C31 47(2) . . . . ? C29 Fe3 C30 C31 -119.3(10) . . . . ? C35 Fe3 C30 C31 158.8(8) . . . . ? C33 Fe3 C30 C31 76.0(9) . . . . ? C34 Fe3 C30 C31 115.7(8) . . . . ? C28 Fe3 C30 C31 -80.9(7) . . . . ? C27 Fe3 C30 C31 -37.2(6) . . . . ? C36 Fe3 C30 C31 -160.9(14) . . . . ? C28 C27 C31 C30 0.1(13) . . . . ? C3 C27 C31 C30 -175.2(11) . . . . ? Fe3 C27 C31 C30 -58.6(8) . . . . ? C28 C27 C31 Fe3 58.7(8) . . . . ? C3 C27 C31 Fe3 -116.6(12) . . . . ? C29 C30 C31 C27 1.1(14) . . . . ? Fe3 C30 C31 C27 59.9(8) . . . . ? C29 C30 C31 Fe3 -58.8(9) . . . . ? C32 Fe3 C31 C27 74.2(9) . . . . ? C29 Fe3 C31 C27 -81.7(7) . . . . ? C35 Fe3 C31 C27 -167.7(13) . . . . ? C33 Fe3 C31 C27 115.4(8) . . . . ? C34 Fe3 C31 C27 158.0(7) . . . . ? C30 Fe3 C31 C27 -119.7(9) . . . . ? C28 Fe3 C31 C27 -37.9(6) . . . . ? C36 Fe3 C31 C27 34(2) . . . . ? C32 Fe3 C31 C30 -166.1(8) . . . . ? C29 Fe3 C31 C30 38.0(7) . . . . ? C35 Fe3 C31 C30 -48.0(16) . . . . ? C33 Fe3 C31 C30 -124.9(8) . . . . ? C34 Fe3 C31 C30 -82.3(9) . . . . ? C28 Fe3 C31 C30 81.8(7) . . . . ? C27 Fe3 C31 C30 119.7(9) . . . . ? C36 Fe3 C31 C30 153.7(19) . . . . ? C29 Fe3 C32 C33 -163.4(12) . . . . ? C35 Fe3 C32 C33 -82.0(11) . . . . ? C34 Fe3 C32 C33 -37.2(10) . . . . ? C30 Fe3 C32 C33 36(3) . . . . ? C31 Fe3 C32 C33 74.0(11) . . . . ? C28 Fe3 C32 C33 158.5(9) . . . . ? C27 Fe3 C32 C33 115.3(9) . . . . ? C36 Fe3 C32 C33 -125.0(15) . . . . ? C29 Fe3 C32 C36 -38.5(18) . . . . ? C35 Fe3 C32 C36 42.9(11) . . . . ? C33 Fe3 C32 C36 125.0(15) . . . . ? C34 Fe3 C32 C36 87.7(11) . . . . ? C30 Fe3 C32 C36 161.3(19) . . . . ? C31 Fe3 C32 C36 -161.1(9) . . . . ? C28 Fe3 C32 C36 -76.5(12) . . . . ? C27 Fe3 C32 C36 -119.8(10) . . . . ? C36 C32 C33 C34 -2(2) . . . . ? Fe3 C32 C33 C34 59.4(11) . . . . ? C36 C32 C33 Fe3 -61.1(13) . . . . ? C32 Fe3 C33 C34 -119.5(15) . . . . ? C29 Fe3 C33 C34 33(3) . . . . ? C35 Fe3 C33 C34 -39.6(10) . . . . ? C30 Fe3 C33 C34 71.5(12) . . . . ? C31 Fe3 C33 C34 113.9(11) . . . . ? C28 Fe3 C33 C34 -167.4(13) . . . . ? C27 Fe3 C33 C34 156.8(10) . . . . ? C36 Fe3 C33 C34 -85.8(12) . . . . ? C29 Fe3 C33 C32 152(2) . . . . ? C35 Fe3 C33 C32 79.9(11) . . . . ? C34 Fe3 C33 C32 119.5(15) . . . . ? C30 Fe3 C33 C32 -168.9(9) . . . . ? C31 Fe3 C33 C32 -126.5(9) . . . . ? C28 Fe3 C33 C32 -47.9(19) . . . . ? C27 Fe3 C33 C32 -83.6(11) . . . . ? C36 Fe3 C33 C32 33.8(9) . . . . ? C32 C33 C34 C35 1.3(18) . . . . ? Fe3 C33 C34 C35 60.4(11) . . . . ? C32 C33 C34 Fe3 -59.1(11) . . . . ? C32 Fe3 C34 C33 37.5(10) . . . . ? C29 Fe3 C34 C33 -169.3(10) . . . . ? C35 Fe3 C34 C33 116.7(15) . . . . ? C30 Fe3 C34 C33 -127.5(11) . . . . ? C31 Fe3 C34 C33 -84.4(12) . . . . ? C28 Fe3 C34 C33 161(2) . . . . ? C27 Fe3 C34 C33 -50.7(19) . . . . ? C36 Fe3 C34 C33 79.4(11) . . . . ? C32 Fe3 C34 C35 -79.3(11) . . . . ? C29 Fe3 C34 C35 74.0(12) . . . . ? C33 Fe3 C34 C35 -116.7(15) . . . . ? C30 Fe3 C34 C35 115.8(10) . . . . ? C31 Fe3 C34 C35 158.8(9) . . . . ? C28 Fe3 C34 C35 44(3) . . . . ? C27 Fe3 C34 C35 -167.5(11) . . . . ? C36 Fe3 C34 C35 -37.3(10) . . . . ? C33 C34 C35 C36 -0.6(19) . . . . ? Fe3 C34 C35 C36 60.1(12) . . . . ? C33 C34 C35 Fe3 -60.8(11) . . . . ? C32 Fe3 C35 C34 82.6(11) . . . . ? C29 Fe3 C35 C34 -125.4(10) . . . . ? C33 Fe3 C35 C34 38.5(10) . . . . ? C30 Fe3 C35 C34 -82.2(11) . . . . ? C31 Fe3 C35 C34 -47.9(19) . . . . ? C28 Fe3 C35 C34 -166.1(9) . . . . ? C27 Fe3 C35 C34 160.8(17) . . . . ? C36 Fe3 C35 C34 122.0(14) . . . . ? C32 Fe3 C35 C36 -39.5(10) . . . . ? C29 Fe3 C35 C36 112.6(10) . . . . ? C33 Fe3 C35 C36 -83.5(11) . . . . ? C34 Fe3 C35 C36 -122.0(14) . . . . ? C30 Fe3 C35 C36 155.7(9) . . . . ? C31 Fe3 C35 C36 -170.0(12) . . . . ? C28 Fe3 C35 C36 71.9(12) . . . . ? C27 Fe3 C35 C36 39(2) . . . . ? C33 C32 C36 C35 1.2(18) . . . . ? Fe3 C32 C36 C35 -57.5(10) . . . . ? C33 C32 C36 Fe3 58.7(12) . . . . ? C34 C35 C36 C32 -0.3(18) . . . . ? Fe3 C35 C36 C32 58.2(10) . . . . ? C34 C35 C36 Fe3 -58.5(12) . . . . ? C29 Fe3 C36 C32 161.5(9) . . . . ? C35 Fe3 C36 C32 -113.1(15) . . . . ? C33 Fe3 C36 C32 -34.6(10) . . . . ? C34 Fe3 C36 C32 -77.1(11) . . . . ? C30 Fe3 C36 C32 -168.9(12) . . . . ? C31 Fe3 C36 C32 54(2) . . . . ? C28 Fe3 C36 C32 119.6(10) . . . . ? C27 Fe3 C36 C32 79.3(12) . . . . ? C32 Fe3 C36 C35 113.1(15) . . . . ? C29 Fe3 C36 C35 -85.4(11) . . . . ? C33 Fe3 C36 C35 78.6(11) . . . . ? C34 Fe3 C36 C35 36.0(10) . . . . ? C30 Fe3 C36 C35 -55.8(19) . . . . ? C31 Fe3 C36 C35 166.7(16) . . . . ? C28 Fe3 C36 C35 -127.3(10) . . . . ? C27 Fe3 C36 C35 -167.6(9) . . . . ? C3 C4 C37 C41 -85.2(16) . . . . ? C5 C4 C37 C41 110.9(13) . . . . ? C3 C4 C37 C38 107.0(11) . . . . ? C5 C4 C37 C38 -56.9(11) . . . . ? C3 C4 C37 Fe4 24.4(17) . . . . ? C5 C4 C37 Fe4 -139.5(9) . . . . ? C45 Fe4 C37 C41 39.1(17) . . . . ? C40 Fe4 C37 C41 -37.6(7) . . . . ? C42 Fe4 C37 C41 126.8(9) . . . . ? C39 Fe4 C37 C41 -81.5(7) . . . . ? C43 Fe4 C37 C41 168.9(8) . . . . ? C44 Fe4 C37 C41 -152.7(17) . . . . ? C46 Fe4 C37 C41 83.4(9) . . . . ? C38 Fe4 C37 C41 -120.7(9) . . . . ? C45 Fe4 C37 C38 159.8(15) . . . . ? C40 Fe4 C37 C38 83.1(7) . . . . ? C42 Fe4 C37 C38 -112.5(9) . . . . ? C39 Fe4 C37 C38 39.2(6) . . . . ? C43 Fe4 C37 C38 -70.4(9) . . . . ? C44 Fe4 C37 C38 -32.0(19) . . . . ? C46 Fe4 C37 C38 -155.9(9) . . . . ? C41 Fe4 C37 C38 120.7(9) . . . . ? C45 Fe4 C37 C4 -97.3(19) . . . . ? C40 Fe4 C37 C4 -174.0(12) . . . . ? C42 Fe4 C37 C4 -9.6(13) . . . . ? C39 Fe4 C37 C4 142.1(12) . . . . ? C43 Fe4 C37 C4 32.5(14) . . . . ? C44 Fe4 C37 C4 71(2) . . . . ? C46 Fe4 C37 C4 -53.0(14) . . . . ? C38 Fe4 C37 C4 102.9(12) . . . . ? C41 Fe4 C37 C4 -136.4(13) . . . . ? C41 C37 C38 C39 -2.6(11) . . . . ? C4 C37 C38 C39 168.8(8) . . . . ? Fe4 C37 C38 C39 -59.2(6) . . . . ? C41 C37 C38 Fe4 56.6(7) . . . . ? C4 C37 C38 Fe4 -132.0(8) . . . . ? C45 Fe4 C38 C39 -40(2) . . . . ? C40 Fe4 C38 C39 37.2(7) . . . . ? C42 Fe4 C38 C39 -151.8(9) . . . . ? C43 Fe4 C38 C39 -111.7(8) . . . . ? C44 Fe4 C38 C39 -72.6(9) . . . . ? C46 Fe4 C38 C39 175.3(14) . . . . ? C41 Fe4 C38 C39 81.4(7) . . . . ? C37 Fe4 C38 C39 117.7(9) . . . . ? C45 Fe4 C38 C37 -158.2(16) . . . . ? C40 Fe4 C38 C37 -80.5(7) . . . . ? C42 Fe4 C38 C37 90.4(9) . . . . ? C39 Fe4 C38 C37 -117.7(9) . . . . ? C43 Fe4 C38 C37 130.5(8) . . . . ? C44 Fe4 C38 C37 169.7(7) . . . . ? C46 Fe4 C38 C37 57.5(17) . . . . ? C41 Fe4 C38 C37 -36.3(6) . . . . ? C37 C38 C39 C40 3.0(11) . . . . ? Fe4 C38 C39 C40 -58.1(7) . . . . ? C37 C38 C39 Fe4 61.1(7) . . . . ? C45 Fe4 C39 C40 -76.0(10) . . . . ? C42 Fe4 C39 C40 -176.3(12) . . . . ? C43 Fe4 C39 C40 -153.6(8) . . . . ? C44 Fe4 C39 C40 -114.8(8) . . . . ? C46 Fe4 C39 C40 -54(2) . . . . ? C38 Fe4 C39 C40 119.8(9) . . . . ? C41 Fe4 C39 C40 38.1(7) . . . . ? C37 Fe4 C39 C40 81.1(7) . . . . ? C45 Fe4 C39 C38 164.2(9) . . . . ? C40 Fe4 C39 C38 -119.8(9) . . . . ? C42 Fe4 C39 C38 63.9(14) . . . . ? C43 Fe4 C39 C38 86.6(8) . . . . ? C44 Fe4 C39 C38 125.4(8) . . . . ? C46 Fe4 C39 C38 -173.8(19) . . . . ? C41 Fe4 C39 C38 -81.7(7) . . . . ? C37 Fe4 C39 C38 -38.7(6) . . . . ? C38 C39 C40 C41 -2.2(12) . . . . ? Fe4 C39 C40 C41 -61.1(8) . . . . ? C38 C39 C40 Fe4 58.9(7) . . . . ? C45 Fe4 C40 C39 120.4(9) . . . . ? C42 Fe4 C40 C39 173(2) . . . . ? C43 Fe4 C40 C39 53.2(13) . . . . ? C44 Fe4 C40 C39 80.9(9) . . . . ? C46 Fe4 C40 C39 161.7(8) . . . . ? C38 Fe4 C40 C39 -38.2(6) . . . . ? C41 Fe4 C40 C39 -119.1(9) . . . . ? C37 Fe4 C40 C39 -82.6(7) . . . . ? C45 Fe4 C40 C41 -120.4(9) . . . . ? C42 Fe4 C40 C41 -67(2) . . . . ? C39 Fe4 C40 C41 119.1(9) . . . . ? C43 Fe4 C40 C41 172.3(10) . . . . ? C44 Fe4 C40 C41 -160.0(8) . . . . ? C46 Fe4 C40 C41 -79.1(10) . . . . ? C38 Fe4 C40 C41 81.0(7) . . . . ? C37 Fe4 C40 C41 36.6(6) . . . . ? C38 C37 C41 C40 1.3(12) . . . . ? C4 C37 C41 C40 -167.2(11) . . . . ? Fe4 C37 C41 C40 57.5(7) . . . . ? C38 C37 C41 Fe4 -56.2(7) . . . . ? C4 C37 C41 Fe4 135.4(12) . . . . ? C39 C40 C41 C37 0.6(13) . . . . ? Fe4 C40 C41 C37 -60.1(7) . . . . ? C39 C40 C41 Fe4 60.7(8) . . . . ? C45 Fe4 C41 C37 -163.4(8) . . . . ? C40 Fe4 C41 C37 120.3(9) . . . . ? C42 Fe4 C41 C37 -77.9(10) . . . . ? C39 Fe4 C41 C37 82.6(6) . . . . ? C43 Fe4 C41 C37 -42(3) . . . . ? C44 Fe4 C41 C37 163.3(11) . . . . ? C46 Fe4 C41 C37 -116.8(9) . . . . ? C38 Fe4 C41 C37 37.5(6) . . . . ? C45 Fe4 C41 C40 76.3(10) . . . . ? C42 Fe4 C41 C40 161.8(9) . . . . ? C39 Fe4 C41 C40 -37.7(7) . . . . ? C43 Fe4 C41 C40 -163(2) . . . . ? C44 Fe4 C41 C40 43.0(15) . . . . ? C46 Fe4 C41 C40 122.9(9) . . . . ? C38 Fe4 C41 C40 -82.8(7) . . . . ? C37 Fe4 C41 C40 -120.3(9) . . . . ? C45 Fe4 C42 C43 -80.2(11) . . . . ? C40 Fe4 C42 C43 -137(2) . . . . ? C39 Fe4 C42 C43 33.0(18) . . . . ? C44 Fe4 C42 C43 -37.5(9) . . . . ? C46 Fe4 C42 C43 -122.3(15) . . . . ? C38 Fe4 C42 C43 78.3(11) . . . . ? C41 Fe4 C42 C43 168.2(8) . . . . ? C37 Fe4 C42 C43 124.7(9) . . . . ? C45 Fe4 C42 C46 42.1(11) . . . . ? C40 Fe4 C42 C46 -15(3) . . . . ? C39 Fe4 C42 C46 155.3(12) . . . . ? C43 Fe4 C42 C46 122.3(15) . . . . ? C44 Fe4 C42 C46 84.8(12) . . . . ? C38 Fe4 C42 C46 -159.4(10) . . . . ? C41 Fe4 C42 C46 -69.5(13) . . . . ? C37 Fe4 C42 C46 -113.0(11) . . . . ? C46 C42 C43 C44 0.8(18) . . . . ? Fe4 C42 C43 C44 61.2(11) . . . . ? C46 C42 C43 Fe4 -60.4(12) . . . . ? C45 Fe4 C43 C44 -35.3(10) . . . . ? C40 Fe4 C43 C44 41.8(16) . . . . ? C42 Fe4 C43 C44 -117.7(14) . . . . ? C39 Fe4 C43 C44 78.1(10) . . . . ? C46 Fe4 C43 C44 -82.4(11) . . . . ? C38 Fe4 C43 C44 122.8(9) . . . . ? C41 Fe4 C43 C44 -162(2) . . . . ? C37 Fe4 C43 C44 163.7(8) . . . . ? C45 Fe4 C43 C42 82.4(12) . . . . ? C40 Fe4 C43 C42 159.5(11) . . . . ? C39 Fe4 C43 C42 -164.2(9) . . . . ? C44 Fe4 C43 C42 117.7(14) . . . . ? C46 Fe4 C43 C42 35.3(10) . . . . ? C38 Fe4 C43 C42 -119.5(10) . . . . ? C41 Fe4 C43 C42 -44(3) . . . . ? C37 Fe4 C43 C42 -78.6(11) . . . . ? C42 C43 C44 C45 -2.7(18) . . . . ? Fe4 C43 C44 C45 57.7(11) . . . . ? C42 C43 C44 Fe4 -60.4(11) . . . . ? C45 Fe4 C44 C43 122.6(15) . . . . ? C40 Fe4 C44 C43 -158.4(10) . . . . ? C42 Fe4 C44 C43 37.9(10) . . . . ? C39 Fe4 C44 C43 -116.5(10) . . . . ? C46 Fe4 C44 C43 80.6(11) . . . . ? C38 Fe4 C44 C43 -75.3(11) . . . . ? C41 Fe4 C44 C43 171.2(11) . . . . ? C37 Fe4 C44 C43 -50(2) . . . . ? C40 Fe4 C44 C45 79.0(12) . . . . ? C42 Fe4 C44 C45 -84.7(12) . . . . ? C39 Fe4 C44 C45 120.9(11) . . . . ? C43 Fe4 C44 C45 -122.6(15) . . . . ? C46 Fe4 C44 C45 -42.0(12) . . . . ? C38 Fe4 C44 C45 162.2(10) . . . . ? C41 Fe4 C44 C45 48.6(17) . . . . ? C37 Fe4 C44 C45 -172.7(16) . . . . ? C43 C44 C45 C46 3.4(18) . . . . ? Fe4 C44 C45 C46 61.9(10) . . . . ? C43 C44 C45 Fe4 -58.6(11) . . . . ? C40 Fe4 C45 C44 -115.7(10) . . . . ? C42 Fe4 C45 C44 77.0(11) . . . . ? C39 Fe4 C45 C44 -74.7(11) . . . . ? C43 Fe4 C45 C44 34.8(10) . . . . ? C46 Fe4 C45 C44 115.1(15) . . . . ? C38 Fe4 C45 C44 -44(2) . . . . ? C41 Fe4 C45 C44 -157.0(9) . . . . ? C37 Fe4 C45 C44 174.8(11) . . . . ? C40 Fe4 C45 C46 129.2(11) . . . . ? C42 Fe4 C45 C46 -38.1(10) . . . . ? C39 Fe4 C45 C46 170.2(10) . . . . ? C43 Fe4 C45 C46 -80.4(11) . . . . ? C44 Fe4 C45 C46 -115.1(15) . . . . ? C38 Fe4 C45 C46 -159.6(15) . . . . ? C41 Fe4 C45 C46 87.8(11) . . . . ? C37 Fe4 C45 C46 60(2) . . . . ? C43 C42 C46 C45 1.2(18) . . . . ? Fe4 C42 C46 C45 -59.1(10) . . . . ? C43 C42 C46 Fe4 60.3(12) . . . . ? C44 C45 C46 C42 -2.7(17) . . . . ? Fe4 C45 C46 C42 60.6(11) . . . . ? C44 C45 C46 Fe4 -63.3(11) . . . . ? C45 Fe4 C46 C42 -115.1(15) . . . . ? C40 Fe4 C46 C42 175.3(9) . . . . ? C39 Fe4 C46 C42 -143.3(19) . . . . ? C43 Fe4 C46 C42 -35.2(10) . . . . ? C44 Fe4 C46 C42 -77.0(11) . . . . ? C38 Fe4 C46 C42 47(2) . . . . ? C41 Fe4 C46 C42 131.5(10) . . . . ? C37 Fe4 C46 C42 88.4(11) . . . . ? C40 Fe4 C46 C45 -69.6(12) . . . . ? C42 Fe4 C46 C45 115.1(15) . . . . ? C39 Fe4 C46 C45 -28(3) . . . . ? C43 Fe4 C46 C45 79.9(11) . . . . ? C44 Fe4 C46 C45 38.1(10) . . . . ? C38 Fe4 C46 C45 162.0(13) . . . . ? C41 Fe4 C46 C45 -113.4(11) . . . . ? C37 Fe4 C46 C45 -156.5(10) . . . . ? C4 C5 C47 C48 -143.0(11) . . . . ? C6 C5 C47 C48 26.5(14) . . . . ? C4 C5 C47 C51 26.5(17) . . . . ? C6 C5 C47 C51 -163.9(11) . . . . ? C4 C5 C47 Fe5 -60.9(12) . . . . ? C6 C5 C47 Fe5 108.6(9) . . . . ? C49 Fe5 C47 C48 -38.0(6) . . . . ? C52 Fe5 C47 C48 123.0(9) . . . . ? C50 Fe5 C47 C48 -81.3(7) . . . . ? C56 Fe5 C47 C48 163.5(9) . . . . ? C53 Fe5 C47 C48 78.1(9) . . . . ? C54 Fe5 C47 C48 43.0(17) . . . . ? C51 Fe5 C47 C48 -118.5(9) . . . . ? C55 Fe5 C47 C48 -164.1(18) . . . . ? C49 Fe5 C47 C51 80.5(7) . . . . ? C52 Fe5 C47 C51 -118.6(9) . . . . ? C48 Fe5 C47 C51 118.5(9) . . . . ? C50 Fe5 C47 C51 37.1(7) . . . . ? C56 Fe5 C47 C51 -78.1(10) . . . . ? C53 Fe5 C47 C51 -163.4(9) . . . . ? C54 Fe5 C47 C51 161.5(14) . . . . ? C55 Fe5 C47 C51 -46(2) . . . . ? C49 Fe5 C47 C5 -154.0(9) . . . . ? C52 Fe5 C47 C5 7.0(11) . . . . ? C48 Fe5 C47 C5 -116.0(10) . . . . ? C50 Fe5 C47 C5 162.7(9) . . . . ? C56 Fe5 C47 C5 47.5(11) . . . . ? C53 Fe5 C47 C5 -37.8(11) . . . . ? C54 Fe5 C47 C5 -72.9(17) . . . . ? C51 Fe5 C47 C5 125.6(10) . . . . ? C55 Fe5 C47 C5 80(2) . . . . ? C51 C47 C48 C49 0.3(12) . . . . ? C5 C47 C48 C49 172.1(9) . . . . ? Fe5 C47 C48 C49 58.4(8) . . . . ? C51 C47 C48 Fe5 -58.2(7) . . . . ? C5 C47 C48 Fe5 113.7(10) . . . . ? C49 Fe5 C48 C47 120.0(9) . . . . ? C52 Fe5 C48 C47 -78.5(10) . . . . ? C50 Fe5 C48 C47 82.4(7) . . . . ? C56 Fe5 C48 C47 -46(2) . . . . ? C53 Fe5 C48 C47 -120.1(8) . . . . ? C54 Fe5 C48 C47 -162.2(8) . . . . ? C51 Fe5 C48 C47 38.6(6) . . . . ? C55 Fe5 C48 C47 166.9(15) . . . . ? C52 Fe5 C48 C49 161.5(9) . . . . ? C50 Fe5 C48 C49 -37.7(6) . . . . ? C56 Fe5 C48 C49 -165.9(19) . . . . ? C53 Fe5 C48 C49 119.9(8) . . . . ? C54 Fe5 C48 C49 77.8(9) . . . . ? C51 Fe5 C48 C49 -81.4(7) . . . . ? C55 Fe5 C48 C49 46.9(18) . . . . ? C47 Fe5 C48 C49 -120.0(9) . . . . ? C47 C48 C49 C50 0.4(13) . . . . ? Fe5 C48 C49 C50 60.8(8) . . . . ? C47 C48 C49 Fe5 -60.4(8) . . . . ? C52 Fe5 C49 C50 -175(2) . . . . ? C48 Fe5 C49 C50 -118.6(9) . . . . ? C56 Fe5 C49 C50 50.2(17) . . . . ? C53 Fe5 C49 C50 162.4(9) . . . . ? C54 Fe5 C49 C50 121.5(8) . . . . ? C51 Fe5 C49 C50 -37.1(7) . . . . ? C55 Fe5 C49 C50 80.8(9) . . . . ? C47 Fe5 C49 C50 -81.5(7) . . . . ? C52 Fe5 C49 C48 -56(2) . . . . ? C50 Fe5 C49 C48 118.6(9) . . . . ? C56 Fe5 C49 C48 168.7(15) . . . . ? C53 Fe5 C49 C48 -79.0(9) . . . . ? C54 Fe5 C49 C48 -119.9(8) . . . . ? C51 Fe5 C49 C48 81.4(7) . . . . ? C55 Fe5 C49 C48 -160.6(8) . . . . ? C47 Fe5 C49 C48 37.0(6) . . . . ? C48 C49 C50 C51 -0.9(14) . . . . ? Fe5 C49 C50 C51 59.2(9) . . . . ? C48 C49 C50 Fe5 -60.1(8) . . . . ? C52 Fe5 C50 C49 175.9(17) . . . . ? C48 Fe5 C50 C49 38.9(6) . . . . ? C56 Fe5 C50 C49 -158.6(8) . . . . ? C53 Fe5 C50 C49 -44(2) . . . . ? C54 Fe5 C50 C49 -75.6(9) . . . . ? C51 Fe5 C50 C49 120.3(10) . . . . ? C55 Fe5 C50 C49 -117.0(8) . . . . ? C47 Fe5 C50 C49 82.6(7) . . . . ? C49 Fe5 C50 C51 -120.3(10) . . . . ? C52 Fe5 C50 C51 56(2) . . . . ? C48 Fe5 C50 C51 -81.5(7) . . . . ? C56 Fe5 C50 C51 81.1(9) . . . . ? C53 Fe5 C50 C51 -164.1(17) . . . . ? C54 Fe5 C50 C51 164.1(8) . . . . ? C55 Fe5 C50 C51 122.7(8) . . . . ? C47 Fe5 C50 C51 -37.7(6) . . . . ? C49 C50 C51 C47 1.1(14) . . . . ? Fe5 C50 C51 C47 59.2(8) . . . . ? C49 C50 C51 Fe5 -58.1(9) . . . . ? C48 C47 C51 C50 -0.8(13) . . . . ? C5 C47 C51 C50 -171.7(11) . . . . ? Fe5 C47 C51 C50 -58.4(8) . . . . ? C48 C47 C51 Fe5 57.6(7) . . . . ? C5 C47 C51 Fe5 -113.3(11) . . . . ? C49 Fe5 C51 C50 37.0(7) . . . . ? C52 Fe5 C51 C50 -157.4(10) . . . . ? C48 Fe5 C51 C50 82.0(7) . . . . ? C56 Fe5 C51 C50 -117.9(9) . . . . ? C53 Fe5 C51 C50 163.3(19) . . . . ? C54 Fe5 C51 C50 -40.2(18) . . . . ? C55 Fe5 C51 C50 -76.2(10) . . . . ? C47 Fe5 C51 C50 120.0(9) . . . . ? C49 Fe5 C51 C47 -83.0(6) . . . . ? C52 Fe5 C51 C47 82.6(10) . . . . ? C48 Fe5 C51 C47 -38.0(6) . . . . ? C50 Fe5 C51 C47 -120.0(9) . . . . ? C56 Fe5 C51 C47 122.1(8) . . . . ? C53 Fe5 C51 C47 43(2) . . . . ? C54 Fe5 C51 C47 -160.2(15) . . . . ? C55 Fe5 C51 C47 163.8(8) . . . . ? C49 Fe5 C52 C56 -152.7(18) . . . . ? C48 Fe5 C52 C56 163.6(10) . . . . ? C50 Fe5 C52 C56 36(2) . . . . ? C53 Fe5 C52 C56 -123.2(18) . . . . ? C54 Fe5 C52 C56 -83.4(13) . . . . ? C51 Fe5 C52 C56 76.4(13) . . . . ? C55 Fe5 C52 C56 -39.4(12) . . . . ? C47 Fe5 C52 C56 120.7(11) . . . . ? C49 Fe5 C52 C53 -29(3) . . . . ? C48 Fe5 C52 C53 -73.1(13) . . . . ? C50 Fe5 C52 C53 159.2(15) . . . . ? C56 Fe5 C52 C53 123.2(18) . . . . ? C54 Fe5 C52 C53 39.8(11) . . . . ? C51 Fe5 C52 C53 -160.4(10) . . . . ? C55 Fe5 C52 C53 83.8(13) . . . . ? C47 Fe5 C52 C53 -116.1(11) . . . . ? C56 C52 C53 C54 -2(2) . . . . ? Fe5 C52 C53 C54 -61.2(12) . . . . ? C56 C52 C53 Fe5 59.0(13) . . . . ? C49 Fe5 C53 C54 -75.3(12) . . . . ? C52 Fe5 C53 C54 115.0(17) . . . . ? C48 Fe5 C53 C54 -118.5(10) . . . . ? C50 Fe5 C53 C54 -43(2) . . . . ? C56 Fe5 C53 C54 81.1(12) . . . . ? C51 Fe5 C53 C54 167.3(15) . . . . ? C55 Fe5 C53 C54 37.7(10) . . . . ? C47 Fe5 C53 C54 -160.3(9) . . . . ? C49 Fe5 C53 C52 169.7(11) . . . . ? C48 Fe5 C53 C52 126.6(12) . . . . ? C50 Fe5 C53 C52 -158.2(17) . . . . ? C56 Fe5 C53 C52 -33.8(11) . . . . ? C54 Fe5 C53 C52 -115.0(17) . . . . ? C51 Fe5 C53 C52 52(2) . . . . ? C55 Fe5 C53 C52 -77.3(13) . . . . ? C47 Fe5 C53 C52 84.7(13) . . . . ? C52 C53 C54 C55 0.0(19) . . . . ? Fe5 C53 C54 C55 -60.4(12) . . . . ? C52 C53 C54 Fe5 60.3(11) . . . . ? C49 Fe5 C54 C55 -119.3(10) . . . . ? C52 Fe5 C54 C55 77.9(12) . . . . ? C48 Fe5 C54 C55 -161.9(10) . . . . ? C50 Fe5 C54 C55 -78.7(12) . . . . ? C56 Fe5 C54 C55 36.4(11) . . . . ? C53 Fe5 C54 C55 118.6(16) . . . . ? C51 Fe5 C54 C55 -49(2) . . . . ? C47 Fe5 C54 C55 166.8(13) . . . . ? C49 Fe5 C54 C53 122.0(11) . . . . ? C52 Fe5 C54 C53 -40.7(12) . . . . ? C48 Fe5 C54 C53 79.5(12) . . . . ? C50 Fe5 C54 C53 162.7(11) . . . . ? C56 Fe5 C54 C53 -82.2(13) . . . . ? C51 Fe5 C54 C53 -167.5(15) . . . . ? C55 Fe5 C54 C53 -118.6(16) . . . . ? C47 Fe5 C54 C53 48(2) . . . . ? C53 C54 C55 C56 2(2) . . . . ? Fe5 C54 C55 C56 -57.6(12) . . . . ? C53 C54 C55 Fe5 59.7(12) . . . . ? C49 Fe5 C55 C54 77.2(12) . . . . ? C52 Fe5 C55 C54 -83.7(12) . . . . ? C48 Fe5 C55 C54 43(2) . . . . ? C50 Fe5 C55 C54 119.4(10) . . . . ? C56 Fe5 C55 C54 -121.3(17) . . . . ? C53 Fe5 C55 C54 -38.2(11) . . . . ? C51 Fe5 C55 C54 160.9(9) . . . . ? C47 Fe5 C55 C54 -164.3(15) . . . . ? C49 Fe5 C55 C56 -161.4(11) . . . . ? C52 Fe5 C55 C56 37.6(12) . . . . ? C48 Fe5 C55 C56 164.2(14) . . . . ? C50 Fe5 C55 C56 -119.3(12) . . . . ? C53 Fe5 C55 C56 83.1(13) . . . . ? C54 Fe5 C55 C56 121.3(17) . . . . ? C51 Fe5 C55 C56 -77.8(13) . . . . ? C47 Fe5 C55 C56 -43(2) . . . . ? C53 C52 C56 C55 4(2) . . . . ? Fe5 C52 C56 C55 61.6(12) . . . . ? C53 C52 C56 Fe5 -58.1(13) . . . . ? C54 C55 C56 C52 -3(2) . . . . ? Fe5 C55 C56 C52 -61.3(12) . . . . ? C54 C55 C56 Fe5 57.8(12) . . . . ? C49 Fe5 C56 C52 159.6(14) . . . . ? C48 Fe5 C56 C52 -44(3) . . . . ? C50 Fe5 C56 C52 -164.5(11) . . . . ? C53 Fe5 C56 C52 36.5(12) . . . . ? C54 Fe5 C56 C52 80.4(13) . . . . ? C51 Fe5 C56 C52 -121.8(12) . . . . ? C55 Fe5 C56 C52 116.7(18) . . . . ? C47 Fe5 C56 C52 -78.8(13) . . . . ? C49 Fe5 C56 C55 43(2) . . . . ? C52 Fe5 C56 C55 -116.7(18) . . . . ? C48 Fe5 C56 C55 -160.8(17) . . . . ? C50 Fe5 C56 C55 78.8(13) . . . . ? C53 Fe5 C56 C55 -80.2(12) . . . . ? C54 Fe5 C56 C55 -36.3(11) . . . . ? C51 Fe5 C56 C55 121.5(11) . . . . ? C47 Fe5 C56 C55 164.5(10) . . . . ? C1 C6 C57 C58 111.6(13) . . . . ? C5 C6 C57 C58 -89.0(14) . . . . ? C1 C6 C57 C61 -53.8(12) . . . . ? C5 C6 C57 C61 105.6(11) . . . . ? C1 C6 C57 Fe6 -139.2(9) . . . . ? C5 C6 C57 Fe6 20.2(15) . . . . ? C60 Fe6 C57 C58 -81.2(7) . . . . ? C62 Fe6 C57 C58 126.4(7) . . . . ? C61 Fe6 C57 C58 -118.6(9) . . . . ? C63 Fe6 C57 C58 83.1(8) . . . . ? C65 Fe6 C57 C58 -147.3(19) . . . . ? C66 Fe6 C57 C58 168.8(7) . . . . ? C59 Fe6 C57 C58 -37.7(6) . . . . ? C64 Fe6 C57 C58 46.4(14) . . . . ? C60 Fe6 C57 C61 37.4(6) . . . . ? C62 Fe6 C57 C61 -115.0(7) . . . . ? C63 Fe6 C57 C61 -158.4(7) . . . . ? C65 Fe6 C57 C61 -29(2) . . . . ? C66 Fe6 C57 C61 -72.6(8) . . . . ? C59 Fe6 C57 C61 80.9(7) . . . . ? C64 Fe6 C57 C61 165.0(11) . . . . ? C58 Fe6 C57 C61 118.6(9) . . . . ? C60 Fe6 C57 C6 143.9(11) . . . . ? C62 Fe6 C57 C6 -8.5(12) . . . . ? C61 Fe6 C57 C6 106.5(12) . . . . ? C63 Fe6 C57 C6 -51.9(12) . . . . ? C65 Fe6 C57 C6 78(2) . . . . ? C66 Fe6 C57 C6 33.9(13) . . . . ? C59 Fe6 C57 C6 -172.6(11) . . . . ? C64 Fe6 C57 C6 -88.5(15) . . . . ? C58 Fe6 C57 C6 -134.9(13) . . . . ? C61 C57 C58 C59 0.5(11) . . . . ? C6 C57 C58 C59 -166.0(10) . . . . ? Fe6 C57 C58 C59 58.5(7) . . . . ? C61 C57 C58 Fe6 -58.1(7) . . . . ? C6 C57 C58 Fe6 135.5(12) . . . . ? C60 Fe6 C58 C57 82.6(7) . . . . ? C62 Fe6 C58 C57 -76.8(8) . . . . ? C61 Fe6 C58 C57 38.3(6) . . . . ? C63 Fe6 C58 C57 -117.1(7) . . . . ? C65 Fe6 C58 C57 163.1(11) . . . . ? C66 Fe6 C58 C57 -42(2) . . . . ? C59 Fe6 C58 C57 120.0(9) . . . . ? C64 Fe6 C58 C57 -159.3(7) . . . . ? C60 Fe6 C58 C59 -37.4(6) . . . . ? C62 Fe6 C58 C59 163.2(7) . . . . ? C61 Fe6 C58 C59 -81.7(7) . . . . ? C63 Fe6 C58 C59 122.9(7) . . . . ? C65 Fe6 C58 C59 43.1(14) . . . . ? C66 Fe6 C58 C59 -162(2) . . . . ? C64 Fe6 C58 C59 80.8(8) . . . . ? C57 Fe6 C58 C59 -120.0(9) . . . . ? C57 C58 C59 C60 -1.7(12) . . . . ? Fe6 C58 C59 C60 57.5(7) . . . . ? C57 C58 C59 Fe6 -59.3(7) . . . . ? C61 Fe6 C59 C60 -38.5(7) . . . . ? C63 Fe6 C59 C60 161.7(7) . . . . ? C65 Fe6 C59 C60 81.9(9) . . . . ? C66 Fe6 C59 C60 52.6(13) . . . . ? C64 Fe6 C59 C60 123.6(8) . . . . ? C58 Fe6 C59 C60 -119.5(9) . . . . ? C57 Fe6 C59 C60 -82.5(7) . . . . ? C60 Fe6 C59 C58 119.5(9) . . . . ? C62 Fe6 C59 C58 -60(2) . . . . ? C61 Fe6 C59 C58 81.0(7) . . . . ? C63 Fe6 C59 C58 -78.8(8) . . . . ? C65 Fe6 C59 C58 -158.7(7) . . . . ? C66 Fe6 C59 C58 172.0(9) . . . . ? C64 Fe6 C59 C58 -116.9(7) . . . . ? C57 Fe6 C59 C58 37.0(6) . . . . ? C58 C59 C60 C61 2.3(12) . . . . ? Fe6 C59 C60 C61 61.1(8) . . . . ? C58 C59 C60 Fe6 -58.8(7) . . . . ? C62 Fe6 C60 C59 179.6(10) . . . . ? C61 Fe6 C60 C59 118.5(10) . . . . ? C63 Fe6 C60 C59 -52.7(19) . . . . ? C65 Fe6 C60 C59 -112.8(8) . . . . ? C66 Fe6 C60 C59 -154.0(7) . . . . ? C64 Fe6 C60 C59 -74.8(9) . . . . ? C58 Fe6 C60 C59 37.9(7) . . . . ? C57 Fe6 C60 C59 81.3(7) . . . . ? C62 Fe6 C60 C61 61.2(13) . . . . ? C63 Fe6 C60 C61 -171.1(15) . . . . ? C65 Fe6 C60 C61 128.7(8) . . . . ? C66 Fe6 C60 C61 87.5(8) . . . . ? C59 Fe6 C60 C61 -118.5(10) . . . . ? C64 Fe6 C60 C61 166.8(7) . . . . ? C58 Fe6 C60 C61 -80.5(7) . . . . ? C57 Fe6 C60 C61 -37.1(6) . . . . ? C59 C60 C61 C57 -2.1(12) . . . . ? Fe6 C60 C61 C57 59.8(7) . . . . ? C59 C60 C61 Fe6 -61.9(8) . . . . ? C58 C57 C61 C60 1.0(11) . . . . ? C6 C57 C61 C60 170.4(9) . . . . ? Fe6 C57 C61 C60 -58.0(7) . . . . ? C58 C57 C61 Fe6 59.0(7) . . . . ? C6 C57 C61 Fe6 -131.6(8) . . . . ? C62 Fe6 C61 C60 -153.1(7) . . . . ? C63 Fe6 C61 C60 172.8(12) . . . . ? C65 Fe6 C61 C60 -68.5(9) . . . . ? C66 Fe6 C61 C60 -111.0(7) . . . . ? C59 Fe6 C61 C60 37.9(7) . . . . ? C64 Fe6 C61 C60 -38.5(19) . . . . ? C58 Fe6 C61 C60 82.4(7) . . . . ? C57 Fe6 C61 C60 120.3(9) . . . . ? C60 Fe6 C61 C57 -120.3(9) . . . . ? C62 Fe6 C61 C57 86.6(7) . . . . ? C63 Fe6 C61 C57 52.5(15) . . . . ? C65 Fe6 C61 C57 171.2(7) . . . . ? C66 Fe6 C61 C57 128.7(6) . . . . ? C59 Fe6 C61 C57 -82.3(6) . . . . ? C64 Fe6 C61 C57 -158.8(15) . . . . ? C58 Fe6 C61 C57 -37.8(6) . . . . ? C60 Fe6 C62 C63 156.9(11) . . . . ? C61 Fe6 C62 C63 -159.9(8) . . . . ? C65 Fe6 C62 C63 81.1(10) . . . . ? C66 Fe6 C62 C63 119.2(11) . . . . ? C59 Fe6 C62 C63 -24(2) . . . . ? C64 Fe6 C62 C63 37.7(8) . . . . ? C58 Fe6 C62 C63 -72.1(10) . . . . ? C57 Fe6 C62 C63 -115.1(8) . . . . ? C60 Fe6 C62 C66 37.7(14) . . . . ? C61 Fe6 C62 C66 80.9(9) . . . . ? C63 Fe6 C62 C66 -119.2(11) . . . . ? C65 Fe6 C62 C66 -38.0(8) . . . . ? C59 Fe6 C62 C66 -143.2(18) . . . . ? C64 Fe6 C62 C66 -81.5(8) . . . . ? C58 Fe6 C62 C66 168.7(7) . . . . ? C57 Fe6 C62 C66 125.8(7) . . . . ? C66 C62 C63 C64 -0.5(14) . . . . ? Fe6 C62 C63 C64 -61.2(9) . . . . ? C66 C62 C63 Fe6 60.7(9) . . . . ? C60 Fe6 C63 C64 -30(2) . . . . ? C62 Fe6 C63 C64 117.9(12) . . . . ? C61 Fe6 C63 C64 165.5(12) . . . . ? C65 Fe6 C63 C64 36.1(9) . . . . ? C66 Fe6 C63 C64 80.4(9) . . . . ? C59 Fe6 C63 C64 -69.6(10) . . . . ? C58 Fe6 C63 C64 -113.1(8) . . . . ? C57 Fe6 C63 C64 -156.4(8) . . . . ? C60 Fe6 C63 C62 -147.4(15) . . . . ? C61 Fe6 C63 C62 47.6(17) . . . . ? C65 Fe6 C63 C62 -81.8(9) . . . . ? C66 Fe6 C63 C62 -37.5(8) . . . . ? C59 Fe6 C63 C62 172.5(7) . . . . ? C64 Fe6 C63 C62 -117.9(12) . . . . ? C58 Fe6 C63 C62 129.1(8) . . . . ? C57 Fe6 C63 C62 85.8(9) . . . . ? C62 C63 C64 C65 2.3(16) . . . . ? Fe6 C63 C64 C65 -58.1(10) . . . . ? C62 C63 C64 Fe6 60.4(9) . . . . ? C60 Fe6 C64 C63 169.1(8) . . . . ? C62 Fe6 C64 C63 -38.2(8) . . . . ? C61 Fe6 C64 C63 -161.2(14) . . . . ? C65 Fe6 C64 C63 -121.8(13) . . . . ? C66 Fe6 C64 C63 -81.9(9) . . . . ? C59 Fe6 C64 C63 128.3(9) . . . . ? C58 Fe6 C64 C63 85.6(9) . . . . ? C57 Fe6 C64 C63 52.7(15) . . . . ? C60 Fe6 C64 C65 -69.1(10) . . . . ? C62 Fe6 C64 C65 83.6(9) . . . . ? C61 Fe6 C64 C65 -39(2) . . . . ? C63 Fe6 C64 C65 121.8(13) . . . . ? C66 Fe6 C64 C65 39.8(9) . . . . ? C59 Fe6 C64 C65 -110.0(9) . . . . ? C58 Fe6 C64 C65 -152.7(8) . . . . ? C57 Fe6 C64 C65 174.5(10) . . . . ? C63 C64 C65 C66 -3.1(16) . . . . ? Fe6 C64 C65 C66 -61.3(9) . . . . ? C63 C64 C65 Fe6 58.2(10) . . . . ? C60 Fe6 C65 C64 127.1(9) . . . . ? C62 Fe6 C65 C64 -78.6(9) . . . . ? C61 Fe6 C65 C64 166.3(8) . . . . ? C63 Fe6 C65 C64 -35.5(9) . . . . ? C66 Fe6 C65 C64 -115.8(12) . . . . ? C59 Fe6 C65 C64 85.6(10) . . . . ? C58 Fe6 C65 C64 55.7(15) . . . . ? C57 Fe6 C65 C64 -171.0(16) . . . . ? C60 Fe6 C65 C66 -117.0(8) . . . . ? C62 Fe6 C65 C66 37.3(8) . . . . ? C61 Fe6 C65 C66 -77.9(10) . . . . ? C63 Fe6 C65 C66 80.3(9) . . . . ? C59 Fe6 C65 C66 -158.6(8) . . . . ? C64 Fe6 C65 C66 115.8(12) . . . . ? C58 Fe6 C65 C66 171.6(9) . . . . ? C57 Fe6 C65 C66 -55(2) . . . . ? C63 C62 C66 C65 -1.4(14) . . . . ? Fe6 C62 C66 C65 59.3(9) . . . . ? C63 C62 C66 Fe6 -60.6(9) . . . . ? C64 C65 C66 C62 2.7(15) . . . . ? Fe6 C65 C66 C62 -59.1(9) . . . . ? C64 C65 C66 Fe6 61.8(9) . . . . ? C60 Fe6 C66 C62 -162.5(7) . . . . ? C61 Fe6 C66 C62 -118.4(7) . . . . ? C63 Fe6 C66 C62 37.3(8) . . . . ? C65 Fe6 C66 C62 119.0(12) . . . . ? C59 Fe6 C66 C62 161.7(9) . . . . ? C64 Fe6 C66 C62 80.1(8) . . . . ? C58 Fe6 C66 C62 -42(3) . . . . ? C57 Fe6 C66 C62 -76.9(9) . . . . ? C60 Fe6 C66 C65 78.5(10) . . . . ? C62 Fe6 C66 C65 -119.0(12) . . . . ? C61 Fe6 C66 C65 122.6(9) . . . . ? C63 Fe6 C66 C65 -81.8(10) . . . . ? C59 Fe6 C66 C65 42.7(15) . . . . ? C64 Fe6 C66 C65 -38.9(9) . . . . ? C58 Fe6 C66 C65 -161(2) . . . . ? C57 Fe6 C66 C65 164.0(8) . . . . ? C6S C1S C2S C3S 0.0 . . . . ? Cl1 C1S C2S C3S 179.7(15) . . . . ? C6S C1S C2S Cl2 177.4(15) . . . . ? Cl1 C1S C2S Cl2 -2.9(15) . . . . ? C1S C2S C3S C4S 0.0 . . . . ? Cl2 C2S C3S C4S -177.4(15) . . . . ? C2S C3S C4S C5S 0.0 . . . . ? C3S C4S C5S C6S 0.0 . . . . ? C4S C5S C6S C1S 0.0 . . . . ? C2S C1S C6S C5S 0.0 . . . . ? Cl1 C1S C6S C5S -179.7(15) . . . . ? data_2 _database_code_depnum_ccdc_archive 'CCDC 603717' _chemical_name_systematic pentaferrocenylbenzene _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H46 Fe5' _chemical_formula_sum 'C56 H46 Fe5' _chemical_formula_weight 998.18 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 '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.9387(7) _cell_length_b 12.4181(7) _cell_length_c 15.7154(9) _cell_angle_alpha 99.808(1) _cell_angle_beta 100.205(1) _cell_angle_gamma 115.062(1) _cell_volume 1996.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 5431 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 45.0 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.660 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1024 _exptl_absorpt_coefficient_mu 1.815 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.332 _exptl_absorpt_correction_T_max 0.721 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1990)' _exptl_special_details ; Residual electron density in the vicinity of the Fe atoms. ; _diffrn_ambient_temperature 130(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 SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number 0 _diffrn_reflns_number 10261 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_sigmaI/netI 0.0593 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.54 _diffrn_reflns_theta_max 25.60 _diffrn_measured_fraction_theta_max 0.856 _diffrn_reflns_theta_full 22.72 _diffrn_measured_fraction_theta_full 0.982 _reflns_number_total 6443 _reflns_number_gt 5410 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART v5.052d (Bruker, 2001)' _computing_cell_refinement 'SAINT v5.04 (Bruker, 2001)' _computing_data_reduction 'SAINT v5.04 (Bruker, 2001)' _computing_structure_solution 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_molecular_graphics 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_publication_material 'SHELXTL v.6.10 (Sheldrick, 2000)' _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^)+(0.0629P)^2^+5.9429P] 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 6443 _refine_ls_number_parameters 550 _refine_ls_number_restraints 336 _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.1329 _refine_ls_wR_factor_gt 0.1255 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.393 _refine_diff_density_min -1.320 _refine_diff_density_rms 0.113 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 0.14930(6) -0.06880(6) 0.76041(4) 0.02247(19) Uani 1 1 d . . . Fe2 Fe 0.69958(6) 0.19256(6) 0.87644(4) 0.01674(17) Uani 1 1 d . . . Fe3 Fe 0.57157(6) 0.32208(6) 0.53340(4) 0.01593(17) Uani 1 1 d . . . Fe4 Fe 0.66706(6) 0.67869(6) 0.90267(4) 0.01601(17) Uani 1 1 d . . . Fe5 Fe 0.07068(6) 0.33780(6) 0.64712(4) 0.01830(18) Uani 1 1 d . . . C1 C 0.3841(4) 0.1991(4) 0.7579(3) 0.0158(9) Uani 1 1 d U . . C2 C 0.5105(4) 0.2660(4) 0.7495(3) 0.0132(9) Uani 1 1 d U . . C3 C 0.5417(4) 0.3801(4) 0.7263(3) 0.0133(9) Uani 1 1 d U . . C4 C 0.4714(4) 0.4447(4) 0.7473(3) 0.0152(9) Uani 1 1 d U . . C5 C 0.3428(4) 0.3740(4) 0.7489(3) 0.0154(9) Uani 1 1 d U . . C6 C 0.3017(4) 0.2517(4) 0.7508(3) 0.0184(9) Uani 1 1 d U . . H6A H 0.2138 0.2021 0.7470 0.022 Uiso 1 1 calc R . . C7 C 0.3305(4) 0.0670(4) 0.7592(3) 0.0211(10) Uani 1 1 d U . . C8 C 0.3397(4) 0.0156(4) 0.8333(3) 0.0219(10) Uani 1 1 d U . . H8A H 0.3751 0.0631 0.8983 0.026 Uiso 1 1 calc R . . C9 C 0.2921(5) -0.1145(4) 0.7990(3) 0.0270(11) Uani 1 1 d U . . H9A H 0.2898 -0.1735 0.8356 0.032 Uiso 1 1 calc R . . C10 C 0.2511(5) -0.1445(4) 0.7043(3) 0.0273(11) Uani 1 1 d U . . H10A H 0.2136 -0.2290 0.6622 0.033 Uiso 1 1 calc R . . C11 C 0.2710(5) -0.0342(4) 0.6788(3) 0.0237(10) Uani 1 1 d U . . H11A H 0.2495 -0.0281 0.6159 0.028 Uiso 1 1 calc R . . C12 C 0.0208(5) -0.0025(5) 0.7787(3) 0.0265(11) Uani 1 1 d U . . H12A H 0.0381 0.0855 0.7884 0.032 Uiso 1 1 calc R . . C13 C 0.0425(5) -0.0602(5) 0.8475(3) 0.0300(12) Uani 1 1 d U . . H13A H 0.0771 -0.0194 0.9137 0.036 Uiso 1 1 calc R . . C14 C 0.0063(4) -0.1848(4) 0.8051(3) 0.0269(11) Uani 1 1 d U . . H14A H 0.0108 -0.2473 0.8362 0.032 Uiso 1 1 calc R . . C15 C -0.0368(5) -0.2056(4) 0.7107(3) 0.0284(11) Uani 1 1 d U . . H15A H -0.0685 -0.2852 0.6638 0.034 Uiso 1 1 calc R . . C16 C -0.0280(4) -0.0923(5) 0.6949(3) 0.0286(11) Uani 1 1 d U . . H16A H -0.0512 -0.0788 0.6347 0.034 Uiso 1 1 calc R . . C17 C 0.6082(4) 0.2222(4) 0.7614(3) 0.0158(9) Uani 1 1 d U . . C18 C 0.5937(4) 0.0985(4) 0.7435(3) 0.0185(10) Uani 1 1 d U . . H18A H 0.5100 0.0206 0.7228 0.022 Uiso 1 1 calc R . . C19 C 0.7180(4) 0.1057(4) 0.7606(3) 0.0208(10) Uani 1 1 d U . . H19A H 0.7362 0.0336 0.7527 0.025 Uiso 1 1 calc R . . C20 C 0.8120(5) 0.2322(4) 0.7923(3) 0.0219(10) Uani 1 1 d U . . H20A H 0.9076 0.2649 0.8088 0.026 Uiso 1 1 calc R . . C21 C 0.7451(4) 0.3043(4) 0.7948(3) 0.0195(10) Uani 1 1 d U . . H21A H 0.7865 0.3967 0.8143 0.023 Uiso 1 1 calc R . . C22 C 0.6266(5) 0.2170(4) 0.9826(3) 0.0218(10) Uani 1 1 d U . . H22A H 0.5521 0.2347 0.9815 0.026 Uiso 1 1 calc R . . C23 C 0.6192(5) 0.0972(4) 0.9614(3) 0.0240(10) Uani 1 1 d U . . H23A H 0.5390 0.0162 0.9437 0.029 Uiso 1 1 calc R . . C24 C 0.7475(5) 0.1139(5) 0.9709(3) 0.0253(11) Uani 1 1 d U . . H24A H 0.7726 0.0465 0.9606 0.030 Uiso 1 1 calc R . . C25 C 0.8326(5) 0.2427(5) 0.9975(3) 0.0262(11) Uani 1 1 d U . . H25A H 0.9283 0.2822 1.0087 0.031 Uiso 1 1 calc R . . C26 C 0.7574(5) 0.3061(5) 1.0046(3) 0.0265(11) Uani 1 1 d U . . H26A H 0.7913 0.3978 1.0212 0.032 Uiso 1 1 calc R . . C27 C 0.6248(4) 0.4252(4) 0.6658(3) 0.0162(9) Uani 1 1 d U . . C28 C 0.5896(4) 0.4850(4) 0.6025(3) 0.0171(9) Uani 1 1 d U . . H28A H 0.5185 0.5080 0.5994 0.021 Uiso 1 1 calc R . . C29 C 0.6726(4) 0.5075(4) 0.5463(3) 0.0202(10) Uani 1 1 d U . . H29A H 0.6699 0.5485 0.4971 0.024 Uiso 1 1 calc R . . C30 C 0.7579(4) 0.4594(4) 0.5704(3) 0.0219(10) Uani 1 1 d U . . H30A H 0.8264 0.4608 0.5415 0.026 Uiso 1 1 calc R . . C31 C 0.7292(4) 0.4086(4) 0.6432(3) 0.0179(9) Uani 1 1 d U . . H31A H 0.7740 0.3674 0.6736 0.021 Uiso 1 1 calc R . . C32 C 0.3941(5) 0.1742(4) 0.5094(3) 0.0304(12) Uani 1 1 d U . . H32A H 0.3338 0.1646 0.5477 0.036 Uiso 1 1 calc R . . C33 C 0.3964(5) 0.2255(4) 0.4361(3) 0.0248(11) Uani 1 1 d U . . H33A H 0.3390 0.2607 0.4143 0.030 Uiso 1 1 calc R . . C34 C 0.4953(5) 0.2219(4) 0.3999(3) 0.0279(11) Uani 1 1 d U . . H34A H 0.5194 0.2531 0.3478 0.033 Uiso 1 1 calc R . . C35 C 0.5543(5) 0.1664(5) 0.4504(3) 0.0311(12) Uani 1 1 d U . . H35A H 0.6267 0.1501 0.4399 0.037 Uiso 1 1 calc R . . C36 C 0.4905(6) 0.1359(4) 0.5178(3) 0.0328(13) Uani 1 1 d U . . H36A H 0.5105 0.0947 0.5634 0.039 Uiso 1 1 calc R . . C37 C 0.5337(4) 0.5829(4) 0.7775(3) 0.0154(9) Uani 1 1 d U . . C38 C 0.6562(4) 0.6719(4) 0.7711(3) 0.0173(9) Uani 1 1 d U . . H38A H 0.7118 0.6527 0.7370 0.021 Uiso 1 1 calc R . . C39 C 0.6826(5) 0.7921(4) 0.8199(3) 0.0230(10) Uani 1 1 d U . . H39A H 0.7604 0.8714 0.8263 0.028 Uiso 1 1 calc R . . C40 C 0.5814(5) 0.7792(4) 0.8590(3) 0.0242(11) Uani 1 1 d U . . H40A H 0.5753 0.8479 0.8980 0.029 Uiso 1 1 calc R . . C41 C 0.4911(4) 0.6515(4) 0.8350(3) 0.0222(10) Uani 1 1 d U . . H41A H 0.4105 0.6155 0.8541 0.027 Uiso 1 1 calc R . . C42 C 0.6872(5) 0.5493(4) 0.9600(3) 0.0240(10) Uani 1 1 d U . . H42A H 0.6361 0.4576 0.9342 0.029 Uiso 1 1 calc R . . C43 C 0.8044(5) 0.6264(4) 0.9440(3) 0.0253(11) Uani 1 1 d U . . H43A H 0.8509 0.5988 0.9055 0.030 Uiso 1 1 calc R . . C44 C 0.8444(4) 0.7513(4) 0.9934(3) 0.0232(10) Uani 1 1 d U . . H44A H 0.9236 0.8263 0.9950 0.028 Uiso 1 1 calc R . . C45 C 0.7514(5) 0.7497(4) 1.0391(3) 0.0236(10) Uani 1 1 d U . . H45A H 0.7536 0.8235 1.0782 0.028 Uiso 1 1 calc R . . C46 C 0.6541(5) 0.6251(4) 1.0193(3) 0.0252(11) Uani 1 1 d U . . H46A H 0.5761 0.5958 1.0420 0.030 Uiso 1 1 calc R . . C47 C 0.2486(4) 0.4224(4) 0.7415(3) 0.0177(9) Uani 1 1 d U . . C48 C 0.1486(4) 0.3968(4) 0.7851(3) 0.0185(9) Uani 1 1 d U . . H48A H 0.1304 0.3439 0.8275 0.022 Uiso 1 1 calc R . . C49 C 0.0780(4) 0.4605(4) 0.7567(3) 0.0216(10) Uani 1 1 d U . . H49A H 0.0024 0.4598 0.7762 0.026 Uiso 1 1 calc R . . C50 C 0.1339(5) 0.5230(4) 0.6962(3) 0.0250(11) Uani 1 1 d U . . H50A H 0.1045 0.5745 0.6655 0.030 Uiso 1 1 calc R . . C51 C 0.2377(4) 0.5000(4) 0.6855(3) 0.0222(10) Uani 1 1 d U . . H51A H 0.2945 0.5329 0.6465 0.027 Uiso 1 1 calc R . . C52 C 0.0436(5) 0.1707(5) 0.5744(3) 0.0290(11) Uani 1 1 d U . . H52A H 0.1001 0.1314 0.5878 0.035 Uiso 1 1 calc R . . C53 C -0.0648(5) 0.1534(4) 0.6060(3) 0.0291(11) Uani 1 1 d U . . H53A H -0.0977 0.1005 0.6464 0.035 Uiso 1 1 calc R . . C54 C -0.1167(5) 0.2253(5) 0.5725(4) 0.0367(13) Uani 1 1 d U . . H54A H -0.1936 0.2316 0.5844 0.044 Uiso 1 1 calc R . . C55 C -0.0411(6) 0.2877(5) 0.5193(4) 0.0442(15) Uani 1 1 d U . . H55A H -0.0560 0.3443 0.4859 0.053 Uiso 1 1 calc R . . C56 C 0.0583(6) 0.2530(5) 0.5209(4) 0.0410(14) Uani 1 1 d U . . H56A H 0.1264 0.2815 0.4889 0.049 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 0.0192(4) 0.0193(4) 0.0181(3) 0.0062(3) 0.0004(3) 0.0008(3) Fe2 0.0140(3) 0.0196(3) 0.0165(3) 0.0081(3) 0.0027(3) 0.0072(3) Fe3 0.0182(3) 0.0151(3) 0.0126(3) 0.0039(3) 0.0027(3) 0.0067(3) Fe4 0.0136(3) 0.0154(3) 0.0131(3) 0.0020(3) 0.0001(3) 0.0035(3) Fe5 0.0126(3) 0.0168(3) 0.0191(3) 0.0035(3) -0.0018(3) 0.0040(3) C1 0.016(2) 0.015(2) 0.011(2) 0.0039(17) 0.0007(17) 0.0042(18) C2 0.013(2) 0.014(2) 0.0083(19) 0.0012(16) -0.0005(16) 0.0040(17) C3 0.010(2) 0.013(2) 0.010(2) 0.0003(16) -0.0022(16) 0.0014(17) C4 0.016(2) 0.018(2) 0.010(2) 0.0066(17) 0.0020(17) 0.0062(18) C5 0.014(2) 0.020(2) 0.010(2) 0.0039(17) 0.0001(17) 0.0068(18) C6 0.012(2) 0.024(2) 0.014(2) 0.0073(18) 0.0014(17) 0.0047(18) C7 0.016(2) 0.020(2) 0.019(2) 0.0029(19) -0.0006(18) 0.0048(19) C8 0.014(2) 0.023(2) 0.020(2) 0.0058(19) -0.0010(19) 0.0036(19) C9 0.027(3) 0.023(2) 0.031(3) 0.013(2) 0.006(2) 0.010(2) C10 0.026(3) 0.022(2) 0.030(3) 0.006(2) 0.007(2) 0.008(2) C11 0.023(2) 0.022(2) 0.021(2) 0.0058(19) 0.005(2) 0.007(2) C12 0.020(2) 0.028(3) 0.028(3) 0.008(2) 0.006(2) 0.010(2) C13 0.021(3) 0.032(3) 0.028(3) 0.011(2) 0.008(2) 0.003(2) C14 0.017(2) 0.024(3) 0.031(3) 0.017(2) 0.004(2) -0.001(2) C15 0.017(2) 0.021(2) 0.031(3) 0.005(2) 0.000(2) -0.002(2) C16 0.010(2) 0.031(3) 0.029(3) 0.002(2) -0.006(2) 0.002(2) C17 0.018(2) 0.019(2) 0.010(2) 0.0070(17) 0.0058(17) 0.0073(18) C18 0.022(2) 0.017(2) 0.016(2) 0.0047(18) 0.0059(19) 0.0081(19) C19 0.025(2) 0.024(2) 0.021(2) 0.0091(19) 0.0104(19) 0.015(2) C20 0.019(2) 0.031(3) 0.023(2) 0.014(2) 0.0101(19) 0.014(2) C21 0.017(2) 0.022(2) 0.020(2) 0.0113(19) 0.0070(18) 0.0059(19) C22 0.024(2) 0.027(2) 0.016(2) 0.0089(19) 0.0082(19) 0.012(2) C23 0.028(3) 0.025(2) 0.018(2) 0.0099(19) 0.008(2) 0.010(2) C24 0.030(3) 0.031(3) 0.020(2) 0.012(2) 0.004(2) 0.018(2) C25 0.020(2) 0.031(3) 0.023(2) 0.011(2) -0.002(2) 0.010(2) C26 0.030(3) 0.025(3) 0.018(2) 0.004(2) -0.002(2) 0.011(2) C27 0.016(2) 0.014(2) 0.012(2) 0.0013(17) -0.0009(17) 0.0027(18) C28 0.019(2) 0.015(2) 0.015(2) 0.0032(17) 0.0013(18) 0.0081(18) C29 0.018(2) 0.017(2) 0.016(2) 0.0041(18) -0.0005(18) 0.0013(19) C30 0.014(2) 0.025(2) 0.021(2) 0.0051(19) 0.0068(19) 0.0046(19) C31 0.014(2) 0.024(2) 0.016(2) 0.0087(18) 0.0026(18) 0.0083(19) C32 0.032(3) 0.020(2) 0.024(3) 0.001(2) 0.007(2) 0.001(2) C33 0.020(2) 0.017(2) 0.025(2) -0.0011(19) -0.005(2) 0.0043(19) C34 0.037(3) 0.022(2) 0.015(2) 0.0019(19) 0.003(2) 0.009(2) C35 0.035(3) 0.029(3) 0.024(3) -0.007(2) -0.004(2) 0.020(2) C36 0.057(3) 0.013(2) 0.017(2) 0.0023(19) -0.005(2) 0.012(2) C37 0.013(2) 0.020(2) 0.012(2) 0.0039(17) -0.0018(17) 0.0078(18) C38 0.017(2) 0.016(2) 0.016(2) 0.0057(18) 0.0024(18) 0.0050(18) C39 0.025(3) 0.016(2) 0.021(2) 0.0077(19) 0.000(2) 0.004(2) C40 0.028(3) 0.017(2) 0.021(2) -0.0016(19) -0.003(2) 0.010(2) C41 0.017(2) 0.025(2) 0.021(2) -0.0003(19) 0.0004(19) 0.011(2) C42 0.026(3) 0.020(2) 0.019(2) 0.0070(19) -0.003(2) 0.008(2) C43 0.025(3) 0.028(3) 0.022(2) 0.007(2) 0.003(2) 0.013(2) C44 0.016(2) 0.023(2) 0.023(2) 0.005(2) -0.0016(19) 0.0046(19) C45 0.023(2) 0.023(2) 0.014(2) 0.0013(19) -0.0026(19) 0.006(2) C46 0.023(3) 0.028(3) 0.014(2) 0.006(2) 0.0017(19) 0.004(2) C47 0.012(2) 0.015(2) 0.018(2) 0.0026(18) -0.0004(18) 0.0019(18) C48 0.014(2) 0.016(2) 0.018(2) 0.0030(18) 0.0022(18) 0.0022(18) C49 0.013(2) 0.020(2) 0.027(2) 0.0041(19) -0.0011(19) 0.0072(19) C50 0.023(3) 0.016(2) 0.032(3) 0.006(2) 0.001(2) 0.009(2) C51 0.019(2) 0.020(2) 0.021(2) 0.0088(19) 0.0005(19) 0.0035(19) C52 0.022(3) 0.027(3) 0.029(3) -0.004(2) 0.002(2) 0.009(2) C53 0.024(3) 0.020(2) 0.030(3) 0.000(2) 0.004(2) 0.003(2) C54 0.020(3) 0.033(3) 0.037(3) -0.013(2) -0.012(2) 0.011(2) C55 0.048(4) 0.036(3) 0.027(3) 0.003(2) -0.016(3) 0.013(3) C56 0.035(3) 0.039(3) 0.026(3) -0.003(2) 0.010(2) 0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. Centroids of the cyclopentadienyl rings: C7--C11 = C100: 0.2969 -0.0421 0.7549 C12--C16 = C101: 0.0009 -0.1091 0.7674 C17--C21 = C102: 0.6954 0.1926 0.7705 C22--C26 = C103: 0.7167 0.1954 0.9834 C27--C31 = C104: 0.6748 0.4571 0.6057 C32--C36 = C105: 0.4661 0.1848 0.4627 C37--C41 = C106: 0.5890 0.6955 0.8125 C42--C46 = C107: 0.7483 0.6603 0.9912 C47--C51 = C108: 0.1694 0.4605 0.7330 C52--C56 = C109: -0.0242 0.2180 0.5586 Fe---centroid distances: Fe1 C100 1.670 Fe1 C101 1.654 Fe2 C102 1.657 Fe2 C103 1.650 Fe3 C104 1.663 Fe3 C105 1.651 Fe4 C106 1.649 Fe4 C107 1.656 Fe5 C108 1.657 Fe5 C109 1.655 Centroid---Fe---centroid angles: C101 Fe1 C100 174.1 C103 Fe2 C102 175.2 C104 Fe3 C105 178.5 C106 Fe4 C107 179.0 C108 Fe5 C109 177.6 Centroid---C(quat)---C(arom) angles: C100 C7 C1 172.4 C102 C17 C2 175.9 C104 C27 C3 169.6 C106 C37 C4 172.5 C108 C47 C5 178.3 Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 0.2892 (0.0298) x + 0.5237 (0.0207) y + 14.5262 (0.0163) z = 11.1995 (0.0032) * 0.0257 (0.0020) C1 * -0.0256 (0.0020) C2 * 0.0257 (0.0020) C4 * -0.0259 (0.0021) C5 -0.2938 (0.0059) C3 -0.0746 (0.0062) C6 Rms deviation of fitted atoms = 0.0257 11.7601 (0.0051) x - 3.3122 (0.0295) y - 4.1295 (0.0378) z = 0.5134 (0.0298) Angle to C1--C4 plane (with approximate esd) = 89.3(2) * 0.0168 (0.0030) C7 * -0.0111 (0.0030) C8 * 0.0009 (0.0031) C9 * 0.0096 (0.0031) C10 * -0.0163 (0.0031) C11 Rms deviation of fitted atoms = 0.0123 -2.2072 (0.0257) x - 2.2985 (0.0272) y + 15.7114 (0.0012) z = 10.1281 (0.0164) Angle to C1--C4 plane (with approximate esd) = 23.7(1) * -0.0192 (0.0026) C17 * 0.0158 (0.0027) C18 * -0.0062 (0.0028) C19 * -0.0060 (0.0027) C20 * 0.0157 (0.0027) C21 Rms deviation of fitted atoms = 0.0137 5.5495 (0.0245) x - 6.3824 (0.0237) y + 12.2888 (0.0227) z = 8.8143 (0.0208) Angle to C1--C4 plane (with approximate esd) = 36.6(2) * -0.0175 (0.0027) C37 * 0.0146 (0.0027) C38 * -0.0061 (0.0028) C39 * -0.0051 (0.0029) C40 * 0.0141 (0.0028) C41 Rms deviation of fitted atoms = 0.0125 2.1175 (0.0269) x + 6.0707 (0.0247) y + 8.1885 (0.0317) z = 9.1564 (0.0160) Angle to C1--C4 plane (with approximate esd) = 36.7(2) * 0.0054 (0.0028) C47 * -0.0040 (0.0028) C48 * 0.0010 (0.0028) C49 * 0.0024 (0.0029) C50 * -0.0048 (0.0029) C51 Rms deviation of fitted atoms = 0.0039 ; 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 C9 2.041(5) . ? Fe1 C14 2.041(5) . ? Fe1 C15 2.042(5) . ? Fe1 C13 2.048(5) . ? Fe1 C10 2.050(5) . ? Fe1 C8 2.056(5) . ? Fe1 C16 2.056(5) . ? Fe1 C11 2.064(5) . ? Fe1 C12 2.065(5) . ? Fe1 C7 2.112(5) . ? Fe2 C21 2.020(4) . ? Fe2 C20 2.021(4) . ? Fe2 C23 2.034(5) . ? Fe2 C24 2.037(5) . ? Fe2 C19 2.050(4) . ? Fe2 C22 2.050(4) . ? Fe2 C25 2.054(5) . ? Fe2 C26 2.059(5) . ? Fe2 C18 2.076(4) . ? Fe2 C17 2.113(4) . ? Fe3 C28 2.029(4) . ? Fe3 C36 2.041(5) . ? Fe3 C31 2.044(4) . ? Fe3 C30 2.045(5) . ? Fe3 C32 2.047(5) . ? Fe3 C35 2.048(5) . ? Fe3 C29 2.049(4) . ? Fe3 C34 2.062(5) . ? Fe3 C33 2.066(5) . ? Fe3 C27 2.076(4) . ? Fe4 C38 2.034(4) . ? Fe4 C41 2.035(5) . ? Fe4 C42 2.048(5) . ? Fe4 C39 2.049(4) . ? Fe4 C40 2.049(5) . ? Fe4 C43 2.050(5) . ? Fe4 C44 2.050(5) . ? Fe4 C45 2.056(5) . ? Fe4 C46 2.063(5) . ? Fe4 C37 2.075(4) . ? Fe5 C56 2.030(5) . ? Fe5 C55 2.031(5) . ? Fe5 C51 2.038(5) . ? Fe5 C50 2.042(5) . ? Fe5 C54 2.049(5) . ? Fe5 C52 2.052(5) . ? Fe5 C49 2.058(5) . ? Fe5 C53 2.066(5) . ? Fe5 C48 2.067(4) . ? Fe5 C47 2.068(4) . ? C1 C6 1.392(6) . ? C1 C2 1.426(6) . ? C1 C7 1.492(6) . ? C2 C3 1.434(6) . ? C2 C17 1.478(6) . ? C3 C4 1.428(6) . ? C3 C27 1.498(6) . ? C4 C5 1.417(6) . ? C4 C37 1.496(6) . ? C5 C6 1.392(6) . ? C5 C47 1.480(6) . ? C6 H6A 0.9500 . ? C7 C8 1.429(6) . ? C7 C11 1.437(7) . ? C8 C9 1.428(7) . ? C8 H8A 1.0000 . ? C9 C10 1.412(7) . ? C9 H9A 1.0000 . ? C10 C11 1.427(7) . ? C10 H10A 1.0000 . ? C11 H11A 1.0000 . ? C12 C16 1.413(7) . ? C12 C13 1.439(7) . ? C12 H12A 1.0000 . ? C13 C14 1.416(7) . ? C13 H13A 1.0000 . ? C14 C15 1.420(7) . ? C14 H14A 1.0000 . ? C15 C16 1.434(7) . ? C15 H15A 1.0000 . ? C16 H16A 1.0000 . ? C17 C18 1.441(6) . ? C17 C21 1.446(6) . ? C18 C19 1.422(6) . ? C18 H18A 1.0000 . ? C19 C20 1.421(7) . ? C19 H19A 1.0000 . ? C20 C21 1.430(6) . ? C20 H20A 1.0000 . ? C21 H21A 1.0000 . ? C22 C26 1.413(7) . ? C22 C23 1.429(7) . ? C22 H22A 1.0000 . ? C23 C24 1.431(7) . ? C23 H23A 1.0000 . ? C24 C25 1.418(7) . ? C24 H24A 1.0000 . ? C25 C26 1.430(7) . ? C25 H25A 1.0000 . ? C26 H26A 1.0000 . ? C27 C31 1.440(6) . ? C27 C28 1.444(6) . ? C28 C29 1.413(6) . ? C28 H28A 1.0000 . ? C29 C30 1.411(7) . ? C29 H29A 1.0000 . ? C30 C31 1.423(6) . ? C30 H30A 1.0000 . ? C31 H31A 1.0000 . ? C32 C33 1.407(7) . ? C32 C36 1.413(8) . ? C32 H32A 1.0000 . ? C33 C34 1.412(7) . ? C33 H33A 1.0000 . ? C34 C35 1.414(7) . ? C34 H34A 1.0000 . ? C35 C36 1.424(8) . ? C35 H35A 1.0000 . ? C36 H36A 1.0000 . ? C37 C41 1.438(6) . ? C37 C38 1.446(6) . ? C38 C39 1.428(6) . ? C38 H38A 1.0000 . ? C39 C40 1.413(7) . ? C39 H39A 1.0000 . ? C40 C41 1.422(7) . ? C40 H40A 1.0000 . ? C41 H41A 1.0000 . ? C42 C43 1.418(7) . ? C42 C46 1.434(7) . ? C42 H42A 1.0000 . ? C43 C44 1.438(7) . ? C43 H43A 1.0000 . ? C44 C45 1.421(7) . ? C44 H44A 1.0000 . ? C45 C46 1.423(7) . ? C45 H45A 1.0000 . ? C46 H46A 1.0000 . ? C47 C48 1.429(6) . ? C47 C51 1.440(6) . ? C48 C49 1.444(6) . ? C48 H48A 1.0000 . ? C49 C50 1.411(7) . ? C49 H49A 1.0000 . ? C50 C51 1.416(7) . ? C50 H50A 1.0000 . ? C51 H51A 1.0000 . ? C52 C56 1.405(8) . ? C52 C53 1.414(7) . ? C52 H52A 1.0000 . ? C53 C54 1.404(8) . ? C53 H53A 1.0000 . ? C54 C55 1.418(9) . ? C54 H54A 1.0000 . ? C55 C56 1.422(9) . ? C55 H55A 1.0000 . ? C56 H56A 1.0000 . ? 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 C9 Fe1 C14 101.8(2) . . ? C9 Fe1 C15 119.1(2) . . ? C14 Fe1 C15 40.69(19) . . ? C9 Fe1 C13 117.7(2) . . ? C14 Fe1 C13 40.5(2) . . ? C15 Fe1 C13 68.4(2) . . ? C9 Fe1 C10 40.4(2) . . ? C14 Fe1 C10 115.5(2) . . ? C15 Fe1 C10 103.6(2) . . ? C13 Fe1 C10 151.2(2) . . ? C9 Fe1 C8 40.80(19) . . ? C14 Fe1 C8 121.98(19) . . ? C15 Fe1 C8 157.1(2) . . ? C13 Fe1 C8 108.2(2) . . ? C10 Fe1 C8 68.0(2) . . ? C9 Fe1 C16 158.2(2) . . ? C14 Fe1 C16 68.4(2) . . ? C15 Fe1 C16 41.0(2) . . ? C13 Fe1 C16 68.2(2) . . ? C10 Fe1 C16 124.7(2) . . ? C8 Fe1 C16 160.7(2) . . ? C9 Fe1 C11 68.32(19) . . ? C14 Fe1 C11 152.5(2) . . ? C15 Fe1 C11 120.3(2) . . ? C13 Fe1 C11 166.8(2) . . ? C10 Fe1 C11 40.59(19) . . ? C8 Fe1 C11 67.96(19) . . ? C16 Fe1 C11 111.0(2) . . ? C9 Fe1 C12 156.0(2) . . ? C14 Fe1 C12 68.5(2) . . ? C15 Fe1 C12 68.4(2) . . ? C13 Fe1 C12 41.0(2) . . ? C10 Fe1 C12 163.6(2) . . ? C8 Fe1 C12 124.8(2) . . ? C16 Fe1 C12 40.1(2) . . ? C11 Fe1 C12 129.96(19) . . ? C9 Fe1 C7 67.94(19) . . ? C14 Fe1 C7 161.06(19) . . ? C15 Fe1 C7 158.18(19) . . ? C13 Fe1 C7 128.86(19) . . ? C10 Fe1 C7 67.64(19) . . ? C8 Fe1 C7 40.07(18) . . ? C16 Fe1 C7 126.64(19) . . ? C11 Fe1 C7 40.24(18) . . ? C12 Fe1 C7 114.25(19) . . ? C21 Fe2 C20 41.46(18) . . ? C21 Fe2 C23 164.68(19) . . ? C20 Fe2 C23 153.68(19) . . ? C21 Fe2 C24 152.1(2) . . ? C20 Fe2 C24 115.98(19) . . ? C23 Fe2 C24 41.2(2) . . ? C21 Fe2 C19 68.80(18) . . ? C20 Fe2 C19 40.84(19) . . ? C23 Fe2 C19 121.46(19) . . ? C24 Fe2 C19 104.91(19) . . ? C21 Fe2 C22 126.07(19) . . ? C20 Fe2 C22 159.9(2) . . ? C23 Fe2 C22 40.97(18) . . ? C24 Fe2 C22 68.81(19) . . ? C19 Fe2 C22 159.24(19) . . ? C21 Fe2 C25 117.65(19) . . ? C20 Fe2 C25 102.0(2) . . ? C23 Fe2 C25 68.7(2) . . ? C24 Fe2 C25 40.55(19) . . ? C19 Fe2 C25 120.5(2) . . ? C22 Fe2 C25 68.3(2) . . ? C21 Fe2 C26 106.59(19) . . ? C20 Fe2 C26 121.2(2) . . ? C23 Fe2 C26 68.40(19) . . ? C24 Fe2 C26 68.4(2) . . ? C19 Fe2 C26 157.6(2) . . ? C22 Fe2 C26 40.23(19) . . ? C25 Fe2 C26 40.7(2) . . ? C21 Fe2 C18 68.49(18) . . ? C20 Fe2 C18 68.58(19) . . ? C23 Fe2 C18 111.04(19) . . ? C24 Fe2 C18 125.11(19) . . ? C19 Fe2 C18 40.31(18) . . ? C22 Fe2 C18 126.27(19) . . ? C25 Fe2 C18 158.87(19) . . ? C26 Fe2 C18 160.26(19) . . ? C21 Fe2 C17 40.87(17) . . ? C20 Fe2 C17 68.93(17) . . ? C23 Fe2 C17 128.92(19) . . ? C24 Fe2 C17 163.73(19) . . ? C19 Fe2 C17 67.99(17) . . ? C22 Fe2 C17 112.36(18) . . ? C25 Fe2 C17 155.71(19) . . ? C26 Fe2 C17 123.71(18) . . ? C18 Fe2 C17 40.24(16) . . ? C28 Fe3 C36 145.2(2) . . ? C28 Fe3 C31 68.51(18) . . ? C36 Fe3 C31 108.75(19) . . ? C28 Fe3 C30 68.32(19) . . ? C36 Fe3 C30 133.3(2) . . ? C31 Fe3 C30 40.73(18) . . ? C28 Fe3 C32 114.3(2) . . ? C36 Fe3 C32 40.5(2) . . ? C31 Fe3 C32 132.00(19) . . ? C30 Fe3 C32 171.9(2) . . ? C28 Fe3 C35 172.96(19) . . ? C36 Fe3 C35 40.7(2) . . ? C31 Fe3 C35 115.11(19) . . ? C30 Fe3 C35 110.1(2) . . ? C32 Fe3 C35 68.3(2) . . ? C28 Fe3 C29 40.55(18) . . ? C36 Fe3 C29 172.9(2) . . ? C31 Fe3 C29 68.15(18) . . ? C30 Fe3 C29 40.33(19) . . ? C32 Fe3 C29 146.3(2) . . ? C35 Fe3 C29 134.0(2) . . ? C28 Fe3 C34 133.65(19) . . ? C36 Fe3 C34 67.78(19) . . ? C31 Fe3 C34 147.1(2) . . ? C30 Fe3 C34 116.6(2) . . ? C32 Fe3 C34 67.8(2) . . ? C35 Fe3 C34 40.3(2) . . ? C29 Fe3 C34 111.08(18) . . ? C28 Fe3 C33 109.87(18) . . ? C36 Fe3 C33 67.3(2) . . ? C31 Fe3 C33 171.21(19) . . ? C30 Fe3 C33 147.55(19) . . ? C32 Fe3 C33 40.0(2) . . ? C35 Fe3 C33 67.5(2) . . ? C29 Fe3 C33 116.66(18) . . ? C34 Fe3 C33 40.0(2) . . ? C28 Fe3 C27 41.18(17) . . ? C36 Fe3 C27 113.36(18) . . ? C31 Fe3 C27 40.89(17) . . ? C30 Fe3 C27 68.93(18) . . ? C32 Fe3 C27 107.57(19) . . ? C35 Fe3 C27 145.39(19) . . ? C29 Fe3 C27 68.82(17) . . ? C34 Fe3 C27 171.95(19) . . ? C33 Fe3 C27 132.31(19) . . ? C38 Fe4 C41 69.07(18) . . ? C38 Fe4 C42 123.24(19) . . ? C41 Fe4 C42 121.5(2) . . ? C38 Fe4 C39 40.95(18) . . ? C41 Fe4 C39 68.50(19) . . ? C42 Fe4 C39 160.4(2) . . ? C38 Fe4 C40 68.63(19) . . ? C41 Fe4 C40 40.75(18) . . ? C42 Fe4 C40 157.6(2) . . ? C39 Fe4 C40 40.35(19) . . ? C38 Fe4 C43 105.04(19) . . ? C41 Fe4 C43 155.3(2) . . ? C42 Fe4 C43 40.48(19) . . ? C39 Fe4 C43 123.6(2) . . ? C40 Fe4 C43 161.3(2) . . ? C38 Fe4 C44 119.11(19) . . ? C41 Fe4 C44 162.88(19) . . ? C42 Fe4 C44 68.36(19) . . ? C39 Fe4 C44 106.99(19) . . ? C40 Fe4 C44 125.33(19) . . ? C43 Fe4 C44 41.07(19) . . ? C38 Fe4 C45 155.19(19) . . ? C41 Fe4 C45 126.57(19) . . ? C42 Fe4 C45 68.35(19) . . ? C39 Fe4 C45 121.31(19) . . ? C40 Fe4 C45 109.31(19) . . ? C43 Fe4 C45 68.6(2) . . ? C44 Fe4 C45 40.49(19) . . ? C38 Fe4 C46 161.49(18) . . ? C41 Fe4 C46 109.1(2) . . ? C42 Fe4 C46 40.82(19) . . ? C39 Fe4 C46 157.0(2) . . ? C40 Fe4 C46 122.8(2) . . ? C43 Fe4 C46 68.5(2) . . ? C44 Fe4 C46 68.16(19) . . ? C45 Fe4 C46 40.42(18) . . ? C38 Fe4 C37 41.19(17) . . ? C41 Fe4 C37 40.94(17) . . ? C42 Fe4 C37 106.74(18) . . ? C39 Fe4 C37 68.81(18) . . ? C40 Fe4 C37 68.64(18) . . ? C43 Fe4 C37 118.93(18) . . ? C44 Fe4 C37 154.54(18) . . ? C45 Fe4 C37 163.03(19) . . ? C46 Fe4 C37 125.43(18) . . ? C56 Fe5 C55 41.0(3) . . ? C56 Fe5 C51 105.3(2) . . ? C55 Fe5 C51 116.6(2) . . ? C56 Fe5 C50 125.1(2) . . ? C55 Fe5 C50 106.3(2) . . ? C51 Fe5 C50 40.60(19) . . ? C56 Fe5 C54 68.2(2) . . ? C55 Fe5 C54 40.7(2) . . ? C51 Fe5 C54 152.2(2) . . ? C50 Fe5 C54 119.7(2) . . ? C56 Fe5 C52 40.3(2) . . ? C55 Fe5 C52 68.3(2) . . ? C51 Fe5 C52 125.7(2) . . ? C50 Fe5 C52 162.7(2) . . ? C54 Fe5 C52 67.7(2) . . ? C56 Fe5 C49 163.3(2) . . ? C55 Fe5 C49 126.7(2) . . ? C51 Fe5 C49 68.24(19) . . ? C50 Fe5 C49 40.25(19) . . ? C54 Fe5 C49 109.9(2) . . ? C52 Fe5 C49 155.8(2) . . ? C56 Fe5 C53 67.7(2) . . ? C55 Fe5 C53 67.9(2) . . ? C51 Fe5 C53 164.4(2) . . ? C50 Fe5 C53 154.8(2) . . ? C54 Fe5 C53 39.9(2) . . ? C52 Fe5 C53 40.2(2) . . ? C49 Fe5 C53 122.31(19) . . ? C56 Fe5 C48 152.8(2) . . ? C55 Fe5 C48 165.8(2) . . ? C51 Fe5 C48 68.55(18) . . ? C50 Fe5 C48 68.38(19) . . ? C54 Fe5 C48 129.4(2) . . ? C52 Fe5 C48 120.6(2) . . ? C49 Fe5 C48 40.98(18) . . ? C53 Fe5 C48 110.92(19) . . ? C56 Fe5 C47 117.5(2) . . ? C55 Fe5 C47 151.5(2) . . ? C51 Fe5 C47 41.06(17) . . ? C50 Fe5 C47 68.50(18) . . ? C54 Fe5 C47 166.2(2) . . ? C52 Fe5 C47 107.92(19) . . ? C49 Fe5 C47 68.41(18) . . ? C53 Fe5 C47 128.46(19) . . ? C48 Fe5 C47 40.43(17) . . ? C6 C1 C2 119.0(4) . . ? C6 C1 C7 118.6(4) . . ? C2 C1 C7 121.6(4) . . ? C1 C2 C3 117.4(4) . . ? C1 C2 C17 123.4(4) . . ? C3 C2 C17 119.2(4) . . ? C4 C3 C2 118.5(4) . . ? C4 C3 C27 115.9(4) . . ? C2 C3 C27 124.5(4) . . ? C5 C4 C3 117.7(4) . . ? C5 C4 C37 119.9(4) . . ? C3 C4 C37 122.0(4) . . ? C6 C5 C4 118.4(4) . . ? C6 C5 C47 119.1(4) . . ? C4 C5 C47 122.3(4) . . ? C1 C6 C5 122.7(4) . . ? C1 C6 H6A 118.6 . . ? C5 C6 H6A 118.6 . . ? C8 C7 C11 106.9(4) . . ? C8 C7 C1 129.7(4) . . ? C11 C7 C1 123.0(4) . . ? C8 C7 Fe1 67.9(3) . . ? C11 C7 Fe1 68.1(3) . . ? C1 C7 Fe1 134.5(3) . . ? C9 C8 C7 108.7(4) . . ? C9 C8 Fe1 69.0(3) . . ? C7 C8 Fe1 72.1(3) . . ? C9 C8 H8A 125.7 . . ? C7 C8 H8A 125.7 . . ? Fe1 C8 H8A 125.7 . . ? C10 C9 C8 107.8(4) . . ? C10 C9 Fe1 70.2(3) . . ? C8 C9 Fe1 70.2(3) . . ? C10 C9 H9A 126.1 . . ? C8 C9 H9A 126.1 . . ? Fe1 C9 H9A 126.1 . . ? C9 C10 C11 108.6(4) . . ? C9 C10 Fe1 69.5(3) . . ? C11 C10 Fe1 70.2(3) . . ? C9 C10 H10A 125.7 . . ? C11 C10 H10A 125.7 . . ? Fe1 C10 H10A 125.7 . . ? C10 C11 C7 108.0(4) . . ? C10 C11 Fe1 69.2(3) . . ? C7 C11 Fe1 71.7(3) . . ? C10 C11 H11A 126.0 . . ? C7 C11 H11A 126.0 . . ? Fe1 C11 H11A 126.0 . . ? C16 C12 C13 107.5(5) . . ? C16 C12 Fe1 69.6(3) . . ? C13 C12 Fe1 68.9(3) . . ? C16 C12 H12A 126.2 . . ? C13 C12 H12A 126.2 . . ? Fe1 C12 H12A 126.2 . . ? C14 C13 C12 108.1(4) . . ? C14 C13 Fe1 69.5(3) . . ? C12 C13 Fe1 70.1(3) . . ? C14 C13 H13A 126.0 . . ? C12 C13 H13A 126.0 . . ? Fe1 C13 H13A 126.0 . . ? C13 C14 C15 108.3(4) . . ? C13 C14 Fe1 70.0(3) . . ? C15 C14 Fe1 69.7(3) . . ? C13 C14 H14A 125.8 . . ? C15 C14 H14A 125.8 . . ? Fe1 C14 H14A 125.8 . . ? C14 C15 C16 107.7(4) . . ? C14 C15 Fe1 69.6(3) . . ? C16 C15 Fe1 70.1(3) . . ? C14 C15 H15A 126.2 . . ? C16 C15 H15A 126.2 . . ? Fe1 C15 H15A 126.2 . . ? C12 C16 C15 108.4(5) . . ? C12 C16 Fe1 70.3(3) . . ? C15 C16 Fe1 69.0(3) . . ? C12 C16 H16A 125.8 . . ? C15 C16 H16A 125.8 . . ? Fe1 C16 H16A 125.8 . . ? C18 C17 C21 106.0(4) . . ? C18 C17 C2 130.6(4) . . ? C21 C17 C2 123.4(4) . . ? C18 C17 Fe2 68.5(2) . . ? C21 C17 Fe2 66.1(2) . . ? C2 C17 Fe2 130.1(3) . . ? C19 C18 C17 108.8(4) . . ? C19 C18 Fe2 68.9(3) . . ? C17 C18 Fe2 71.3(2) . . ? C19 C18 H18A 125.6 . . ? C17 C18 H18A 125.6 . . ? Fe2 C18 H18A 125.6 . . ? C20 C19 C18 108.6(4) . . ? C20 C19 Fe2 68.5(3) . . ? C18 C19 Fe2 70.8(3) . . ? C20 C19 H19A 125.7 . . ? C18 C19 H19A 125.7 . . ? Fe2 C19 H19A 125.7 . . ? C19 C20 C21 107.5(4) . . ? C19 C20 Fe2 70.7(3) . . ? C21 C20 Fe2 69.2(2) . . ? C19 C20 H20A 126.2 . . ? C21 C20 H20A 126.2 . . ? Fe2 C20 H20A 126.2 . . ? C20 C21 C17 108.9(4) . . ? C20 C21 Fe2 69.3(2) . . ? C17 C21 Fe2 73.0(2) . . ? C20 C21 H21A 125.5 . . ? C17 C21 H21A 125.5 . . ? Fe2 C21 H21A 125.5 . . ? C26 C22 C23 108.1(4) . . ? C26 C22 Fe2 70.2(3) . . ? C23 C22 Fe2 68.9(3) . . ? C26 C22 H22A 126.0 . . ? C23 C22 H22A 126.0 . . ? Fe2 C22 H22A 126.0 . . ? C22 C23 C24 107.7(4) . . ? C22 C23 Fe2 70.1(3) . . ? C24 C23 Fe2 69.5(3) . . ? C22 C23 H23A 126.2 . . ? C24 C23 H23A 126.2 . . ? Fe2 C23 H23A 126.2 . . ? C25 C24 C23 108.1(4) . . ? C25 C24 Fe2 70.4(3) . . ? C23 C24 Fe2 69.3(3) . . ? C25 C24 H24A 126.0 . . ? C23 C24 H24A 126.0 . . ? Fe2 C24 H24A 126.0 . . ? C24 C25 C26 107.9(4) . . ? C24 C25 Fe2 69.1(3) . . ? C26 C25 Fe2 69.8(3) . . ? C24 C25 H25A 126.1 . . ? C26 C25 H25A 126.1 . . ? Fe2 C25 H25A 126.1 . . ? C22 C26 C25 108.3(4) . . ? C22 C26 Fe2 69.6(3) . . ? C25 C26 Fe2 69.5(3) . . ? C22 C26 H26A 125.8 . . ? C25 C26 H26A 125.8 . . ? Fe2 C26 H26A 125.8 . . ? C31 C27 C28 105.3(4) . . ? C31 C27 C3 134.8(4) . . ? C28 C27 C3 119.1(4) . . ? C31 C27 Fe3 68.4(2) . . ? C28 C27 Fe3 67.7(2) . . ? C3 C27 Fe3 120.3(3) . . ? C29 C28 C27 109.3(4) . . ? C29 C28 Fe3 70.5(3) . . ? C27 C28 Fe3 71.1(2) . . ? C29 C28 H28A 125.3 . . ? C27 C28 H28A 125.3 . . ? Fe3 C28 H28A 125.3 . . ? C30 C29 C28 108.2(4) . . ? C30 C29 Fe3 69.7(3) . . ? C28 C29 Fe3 69.0(2) . . ? C30 C29 H29A 125.9 . . ? C28 C29 H29A 125.9 . . ? Fe3 C29 H29A 125.9 . . ? C29 C30 C31 108.0(4) . . ? C29 C30 Fe3 70.0(3) . . ? C31 C30 Fe3 69.6(3) . . ? C29 C30 H30A 126.0 . . ? C31 C30 H30A 126.0 . . ? Fe3 C30 H30A 126.0 . . ? C30 C31 C27 109.1(4) . . ? C30 C31 Fe3 69.7(3) . . ? C27 C31 Fe3 70.7(2) . . ? C30 C31 H31A 125.4 . . ? C27 C31 H31A 125.4 . . ? Fe3 C31 H31A 125.4 . . ? C33 C32 C36 107.6(5) . . ? C33 C32 Fe3 70.7(3) . . ? C36 C32 Fe3 69.6(3) . . ? C33 C32 H32A 126.2 . . ? C36 C32 H32A 126.2 . . ? Fe3 C32 H32A 126.2 . . ? C32 C33 C34 108.7(4) . . ? C32 C33 Fe3 69.3(3) . . ? C34 C33 Fe3 69.9(3) . . ? C32 C33 H33A 125.6 . . ? C34 C33 H33A 125.6 . . ? Fe3 C33 H33A 125.6 . . ? C33 C34 C35 107.9(4) . . ? C33 C34 Fe3 70.1(3) . . ? C35 C34 Fe3 69.3(3) . . ? C33 C34 H34A 126.0 . . ? C35 C34 H34A 126.0 . . ? Fe3 C34 H34A 126.0 . . ? C34 C35 C36 107.5(5) . . ? C34 C35 Fe3 70.4(3) . . ? C36 C35 Fe3 69.4(3) . . ? C34 C35 H35A 126.3 . . ? C36 C35 H35A 126.3 . . ? Fe3 C35 H35A 126.3 . . ? C32 C36 C35 108.3(4) . . ? C32 C36 Fe3 70.0(3) . . ? C35 C36 Fe3 69.9(3) . . ? C32 C36 H36A 125.9 . . ? C35 C36 H36A 125.9 . . ? Fe3 C36 H36A 125.9 . . ? C41 C37 C38 106.3(4) . . ? C41 C37 C4 124.0(4) . . ? C38 C37 C4 128.8(4) . . ? C41 C37 Fe4 68.1(2) . . ? C38 C37 Fe4 67.9(2) . . ? C4 C37 Fe4 120.2(3) . . ? C39 C38 C37 108.3(4) . . ? C39 C38 Fe4 70.1(3) . . ? C37 C38 Fe4 70.9(2) . . ? C39 C38 H38A 125.8 . . ? C37 C38 H38A 125.8 . . ? Fe4 C38 H38A 125.8 . . ? C40 C39 C38 108.2(4) . . ? C40 C39 Fe4 69.8(3) . . ? C38 C39 Fe4 68.9(2) . . ? C40 C39 H39A 125.9 . . ? C38 C39 H39A 125.9 . . ? Fe4 C39 H39A 125.9 . . ? C39 C40 C41 108.3(4) . . ? C39 C40 Fe4 69.8(3) . . ? C41 C40 Fe4 69.1(3) . . ? C39 C40 H40A 125.8 . . ? C41 C40 H40A 125.8 . . ? Fe4 C40 H40A 125.8 . . ? C40 C41 C37 108.8(4) . . ? C40 C41 Fe4 70.1(3) . . ? C37 C41 Fe4 71.0(2) . . ? C40 C41 H41A 125.6 . . ? C37 C41 H41A 125.6 . . ? Fe4 C41 H41A 125.6 . . ? C43 C42 C46 108.5(4) . . ? C43 C42 Fe4 69.8(3) . . ? C46 C42 Fe4 70.2(3) . . ? C43 C42 H42A 125.7 . . ? C46 C42 H42A 125.7 . . ? Fe4 C42 H42A 125.7 . . ? C42 C43 C44 107.5(4) . . ? C42 C43 Fe4 69.7(3) . . ? C44 C43 Fe4 69.5(3) . . ? C42 C43 H43A 126.3 . . ? C44 C43 H43A 126.3 . . ? Fe4 C43 H43A 126.3 . . ? C45 C44 C43 108.1(4) . . ? C45 C44 Fe4 70.0(3) . . ? C43 C44 Fe4 69.5(3) . . ? C45 C44 H44A 125.9 . . ? C43 C44 H44A 125.9 . . ? Fe4 C44 H44A 125.9 . . ? C44 C45 C46 108.3(4) . . ? C44 C45 Fe4 69.5(3) . . ? C46 C45 Fe4 70.1(3) . . ? C44 C45 H45A 125.9 . . ? C46 C45 H45A 125.9 . . ? Fe4 C45 H45A 125.9 . . ? C45 C46 C42 107.6(4) . . ? C45 C46 Fe4 69.5(3) . . ? C42 C46 Fe4 69.0(3) . . ? C45 C46 H46A 126.2 . . ? C42 C46 H46A 126.2 . . ? Fe4 C46 H46A 126.2 . . ? C48 C47 C51 107.4(4) . . ? C48 C47 C5 126.6(4) . . ? C51 C47 C5 126.0(4) . . ? C48 C47 Fe5 69.8(2) . . ? C51 C47 Fe5 68.4(3) . . ? C5 C47 Fe5 125.2(3) . . ? C47 C48 C49 107.7(4) . . ? C47 C48 Fe5 69.8(2) . . ? C49 C48 Fe5 69.2(3) . . ? C47 C48 H48A 126.2 . . ? C49 C48 H48A 126.2 . . ? Fe5 C48 H48A 126.2 . . ? C50 C49 C48 108.0(4) . . ? C50 C49 Fe5 69.3(3) . . ? C48 C49 Fe5 69.8(3) . . ? C50 C49 H49A 126.0 . . ? C48 C49 H49A 126.0 . . ? Fe5 C49 H49A 126.0 . . ? C49 C50 C51 108.8(4) . . ? C49 C50 Fe5 70.5(3) . . ? C51 C50 Fe5 69.5(3) . . ? C49 C50 H50A 125.6 . . ? C51 C50 H50A 125.6 . . ? Fe5 C50 H50A 125.6 . . ? C50 C51 C47 108.2(4) . . ? C50 C51 Fe5 69.9(3) . . ? C47 C51 Fe5 70.6(2) . . ? C50 C51 H51A 125.9 . . ? C47 C51 H51A 125.9 . . ? Fe5 C51 H51A 125.9 . . ? C56 C52 C53 108.0(5) . . ? C56 C52 Fe5 69.0(3) . . ? C53 C52 Fe5 70.4(3) . . ? C56 C52 H52A 126.0 . . ? C53 C52 H52A 126.0 . . ? Fe5 C52 H52A 126.0 . . ? C54 C53 C52 108.3(5) . . ? C54 C53 Fe5 69.4(3) . . ? C52 C53 Fe5 69.4(3) . . ? C54 C53 H53A 125.9 . . ? C52 C53 H53A 125.9 . . ? Fe5 C53 H53A 125.9 . . ? C53 C54 C55 108.2(5) . . ? C53 C54 Fe5 70.7(3) . . ? C55 C54 Fe5 69.0(3) . . ? C53 C54 H54A 125.9 . . ? C55 C54 H54A 125.9 . . ? Fe5 C54 H54A 125.9 . . ? C54 C55 C56 107.3(5) . . ? C54 C55 Fe5 70.3(3) . . ? C56 C55 Fe5 69.5(3) . . ? C54 C55 H55A 126.3 . . ? C56 C55 H55A 126.3 . . ? Fe5 C55 H55A 126.3 . . ? C52 C56 C55 108.2(5) . . ? C52 C56 Fe5 70.7(3) . . ? C55 C56 Fe5 69.5(3) . . ? C52 C56 H56A 125.9 . . ? C55 C56 H56A 125.9 . . ? Fe5 C56 H56A 125.9 . . ? 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 C1 C2 C3 -5.2(6) . . . . ? C7 C1 C2 C3 164.6(4) . . . . ? C6 C1 C2 C17 176.2(4) . . . . ? C7 C1 C2 C17 -14.0(6) . . . . ? C1 C2 C3 C4 24.5(5) . . . . ? C17 C2 C3 C4 -156.8(4) . . . . ? C1 C2 C3 C27 -143.1(4) . . . . ? C17 C2 C3 C27 35.6(6) . . . . ? C2 C3 C4 C5 -29.4(6) . . . . ? C27 C3 C4 C5 139.2(4) . . . . ? C2 C3 C4 C37 143.4(4) . . . . ? C27 C3 C4 C37 -47.9(5) . . . . ? C3 C4 C5 C6 14.6(6) . . . . ? C37 C4 C5 C6 -158.4(4) . . . . ? C3 C4 C5 C47 -160.5(4) . . . . ? C37 C4 C5 C47 26.5(6) . . . . ? C2 C1 C6 C5 -9.7(6) . . . . ? C7 C1 C6 C5 -179.9(4) . . . . ? C4 C5 C6 C1 4.9(6) . . . . ? C47 C5 C6 C1 -179.8(4) . . . . ? C6 C1 C7 C8 -102.0(6) . . . . ? C2 C1 C7 C8 88.1(6) . . . . ? C6 C1 C7 C11 86.2(6) . . . . ? C2 C1 C7 C11 -83.7(6) . . . . ? C6 C1 C7 Fe1 -4.6(7) . . . . ? C2 C1 C7 Fe1 -174.5(3) . . . . ? C9 Fe1 C7 C8 -38.1(3) . . . . ? C14 Fe1 C7 C8 21.7(7) . . . . ? C15 Fe1 C7 C8 -151.8(5) . . . . ? C13 Fe1 C7 C8 70.4(4) . . . . ? C10 Fe1 C7 C8 -81.9(3) . . . . ? C16 Fe1 C7 C8 160.7(3) . . . . ? C11 Fe1 C7 C8 -120.2(4) . . . . ? C12 Fe1 C7 C8 115.9(3) . . . . ? C9 Fe1 C7 C11 82.1(3) . . . . ? C14 Fe1 C7 C11 141.8(6) . . . . ? C15 Fe1 C7 C11 -31.6(6) . . . . ? C13 Fe1 C7 C11 -169.4(3) . . . . ? C10 Fe1 C7 C11 38.3(3) . . . . ? C8 Fe1 C7 C11 120.2(4) . . . . ? C16 Fe1 C7 C11 -79.2(3) . . . . ? C12 Fe1 C7 C11 -123.9(3) . . . . ? C9 Fe1 C7 C1 -162.6(5) . . . . ? C14 Fe1 C7 C1 -102.9(7) . . . . ? C15 Fe1 C7 C1 83.7(7) . . . . ? C13 Fe1 C7 C1 -54.1(5) . . . . ? C10 Fe1 C7 C1 153.6(5) . . . . ? C8 Fe1 C7 C1 -124.5(6) . . . . ? C16 Fe1 C7 C1 36.1(5) . . . . ? C11 Fe1 C7 C1 115.3(5) . . . . ? C12 Fe1 C7 C1 -8.6(5) . . . . ? C11 C7 C8 C9 2.6(5) . . . . ? C1 C7 C8 C9 -170.2(5) . . . . ? Fe1 C7 C8 C9 59.6(3) . . . . ? C11 C7 C8 Fe1 -57.0(3) . . . . ? C1 C7 C8 Fe1 130.3(5) . . . . ? C14 Fe1 C8 C9 69.2(3) . . . . ? C15 Fe1 C8 C9 34.2(6) . . . . ? C13 Fe1 C8 C9 111.6(3) . . . . ? C10 Fe1 C8 C9 -37.9(3) . . . . ? C16 Fe1 C8 C9 -172.7(6) . . . . ? C11 Fe1 C8 C9 -81.9(3) . . . . ? C12 Fe1 C8 C9 153.9(3) . . . . ? C7 Fe1 C8 C9 -119.0(4) . . . . ? C9 Fe1 C8 C7 119.0(4) . . . . ? C14 Fe1 C8 C7 -171.9(3) . . . . ? C15 Fe1 C8 C7 153.1(5) . . . . ? C13 Fe1 C8 C7 -129.5(3) . . . . ? C10 Fe1 C8 C7 81.0(3) . . . . ? C16 Fe1 C8 C7 -53.7(7) . . . . ? C11 Fe1 C8 C7 37.1(3) . . . . ? C12 Fe1 C8 C7 -87.2(3) . . . . ? C7 C8 C9 C10 -1.1(6) . . . . ? Fe1 C8 C9 C10 60.4(3) . . . . ? C7 C8 C9 Fe1 -61.5(3) . . . . ? C14 Fe1 C9 C10 115.7(3) . . . . ? C15 Fe1 C9 C10 76.1(3) . . . . ? C13 Fe1 C9 C10 155.5(3) . . . . ? C8 Fe1 C9 C10 -118.4(4) . . . . ? C16 Fe1 C9 C10 55.1(6) . . . . ? C11 Fe1 C9 C10 -37.4(3) . . . . ? C12 Fe1 C9 C10 178.7(4) . . . . ? C7 Fe1 C9 C10 -81.0(3) . . . . ? C14 Fe1 C9 C8 -125.9(3) . . . . ? C15 Fe1 C9 C8 -165.5(3) . . . . ? C13 Fe1 C9 C8 -86.1(3) . . . . ? C10 Fe1 C9 C8 118.4(4) . . . . ? C16 Fe1 C9 C8 173.5(5) . . . . ? C11 Fe1 C9 C8 80.9(3) . . . . ? C12 Fe1 C9 C8 -62.9(6) . . . . ? C7 Fe1 C9 C8 37.4(3) . . . . ? C8 C9 C10 C11 -0.8(6) . . . . ? Fe1 C9 C10 C11 59.5(3) . . . . ? C8 C9 C10 Fe1 -60.4(3) . . . . ? C14 Fe1 C10 C9 -77.8(3) . . . . ? C15 Fe1 C10 C9 -119.3(3) . . . . ? C13 Fe1 C10 C9 -49.5(5) . . . . ? C8 Fe1 C10 C9 38.3(3) . . . . ? C16 Fe1 C10 C9 -158.2(3) . . . . ? C11 Fe1 C10 C9 119.7(4) . . . . ? C12 Fe1 C10 C9 -178.1(6) . . . . ? C7 Fe1 C10 C9 81.8(3) . . . . ? C9 Fe1 C10 C11 -119.7(4) . . . . ? C14 Fe1 C10 C11 162.5(3) . . . . ? C15 Fe1 C10 C11 121.0(3) . . . . ? C13 Fe1 C10 C11 -169.2(4) . . . . ? C8 Fe1 C10 C11 -81.4(3) . . . . ? C16 Fe1 C10 C11 82.0(3) . . . . ? C12 Fe1 C10 C11 62.1(8) . . . . ? C7 Fe1 C10 C11 -38.0(3) . . . . ? C9 C10 C11 C7 2.4(6) . . . . ? Fe1 C10 C11 C7 61.5(3) . . . . ? C9 C10 C11 Fe1 -59.1(3) . . . . ? C8 C7 C11 C10 -3.1(5) . . . . ? C1 C7 C11 C10 170.3(4) . . . . ? Fe1 C7 C11 C10 -59.9(3) . . . . ? C8 C7 C11 Fe1 56.8(3) . . . . ? C1 C7 C11 Fe1 -129.8(4) . . . . ? C9 Fe1 C11 C10 37.3(3) . . . . ? C14 Fe1 C11 C10 -36.0(5) . . . . ? C15 Fe1 C11 C10 -74.8(3) . . . . ? C13 Fe1 C11 C10 156.8(8) . . . . ? C8 Fe1 C11 C10 81.4(3) . . . . ? C16 Fe1 C11 C10 -119.3(3) . . . . ? C12 Fe1 C11 C10 -161.0(3) . . . . ? C7 Fe1 C11 C10 118.3(4) . . . . ? C9 Fe1 C11 C7 -81.0(3) . . . . ? C14 Fe1 C11 C7 -154.3(4) . . . . ? C15 Fe1 C11 C7 167.0(3) . . . . ? C13 Fe1 C11 C7 38.5(10) . . . . ? C10 Fe1 C11 C7 -118.3(4) . . . . ? C8 Fe1 C11 C7 -36.9(3) . . . . ? C16 Fe1 C11 C7 122.4(3) . . . . ? C12 Fe1 C11 C7 80.8(3) . . . . ? C9 Fe1 C12 C16 -151.3(5) . . . . ? C14 Fe1 C12 C16 -81.6(3) . . . . ? C15 Fe1 C12 C16 -37.7(3) . . . . ? C13 Fe1 C12 C16 -119.2(4) . . . . ? C10 Fe1 C12 C16 25.8(8) . . . . ? C8 Fe1 C12 C16 163.6(3) . . . . ? C11 Fe1 C12 C16 74.4(4) . . . . ? C7 Fe1 C12 C16 118.8(3) . . . . ? C9 Fe1 C12 C13 -32.1(6) . . . . ? C14 Fe1 C12 C13 37.6(3) . . . . ? C15 Fe1 C12 C13 81.5(3) . . . . ? C10 Fe1 C12 C13 144.9(6) . . . . ? C8 Fe1 C12 C13 -77.2(3) . . . . ? C16 Fe1 C12 C13 119.2(4) . . . . ? C11 Fe1 C12 C13 -166.4(3) . . . . ? C7 Fe1 C12 C13 -122.1(3) . . . . ? C16 C12 C13 C14 -0.2(6) . . . . ? Fe1 C12 C13 C14 -59.4(3) . . . . ? C16 C12 C13 Fe1 59.1(3) . . . . ? C9 Fe1 C13 C14 -74.9(3) . . . . ? C15 Fe1 C13 C14 37.6(3) . . . . ? C10 Fe1 C13 C14 -41.1(5) . . . . ? C8 Fe1 C13 C14 -118.3(3) . . . . ? C16 Fe1 C13 C14 81.9(3) . . . . ? C11 Fe1 C13 C14 170.9(8) . . . . ? C12 Fe1 C13 C14 119.2(4) . . . . ? C7 Fe1 C13 C14 -157.9(3) . . . . ? C9 Fe1 C13 C12 165.9(3) . . . . ? C14 Fe1 C13 C12 -119.2(4) . . . . ? C15 Fe1 C13 C12 -81.5(3) . . . . ? C10 Fe1 C13 C12 -160.3(4) . . . . ? C8 Fe1 C13 C12 122.6(3) . . . . ? C16 Fe1 C13 C12 -37.3(3) . . . . ? C11 Fe1 C13 C12 51.8(10) . . . . ? C7 Fe1 C13 C12 82.9(3) . . . . ? C12 C13 C14 C15 0.4(6) . . . . ? Fe1 C13 C14 C15 -59.3(3) . . . . ? C12 C13 C14 Fe1 59.8(3) . . . . ? C9 Fe1 C14 C13 119.1(3) . . . . ? C15 Fe1 C14 C13 -119.5(4) . . . . ? C10 Fe1 C14 C13 159.4(3) . . . . ? C8 Fe1 C14 C13 80.5(3) . . . . ? C16 Fe1 C14 C13 -81.2(3) . . . . ? C11 Fe1 C14 C13 -175.5(4) . . . . ? C12 Fe1 C14 C13 -38.0(3) . . . . ? C7 Fe1 C14 C13 64.3(7) . . . . ? C9 Fe1 C14 C15 -121.4(3) . . . . ? C13 Fe1 C14 C15 119.5(4) . . . . ? C10 Fe1 C14 C15 -81.1(3) . . . . ? C8 Fe1 C14 C15 -160.0(3) . . . . ? C16 Fe1 C14 C15 38.2(3) . . . . ? C11 Fe1 C14 C15 -56.1(5) . . . . ? C12 Fe1 C14 C15 81.5(3) . . . . ? C7 Fe1 C14 C15 -176.3(5) . . . . ? C13 C14 C15 C16 -0.5(5) . . . . ? Fe1 C14 C15 C16 -60.0(3) . . . . ? C13 C14 C15 Fe1 59.5(3) . . . . ? C9 Fe1 C15 C14 73.1(4) . . . . ? C13 Fe1 C15 C14 -37.5(3) . . . . ? C10 Fe1 C15 C14 113.4(3) . . . . ? C8 Fe1 C15 C14 48.2(6) . . . . ? C16 Fe1 C15 C14 -118.6(4) . . . . ? C11 Fe1 C15 C14 153.6(3) . . . . ? C12 Fe1 C15 C14 -81.7(3) . . . . ? C7 Fe1 C15 C14 176.7(5) . . . . ? C9 Fe1 C15 C16 -168.3(3) . . . . ? C14 Fe1 C15 C16 118.6(4) . . . . ? C13 Fe1 C15 C16 81.1(3) . . . . ? C10 Fe1 C15 C16 -128.0(3) . . . . ? C8 Fe1 C15 C16 166.9(5) . . . . ? C11 Fe1 C15 C16 -87.7(3) . . . . ? C12 Fe1 C15 C16 36.9(3) . . . . ? C7 Fe1 C15 C16 -64.6(6) . . . . ? C13 C12 C16 C15 -0.1(5) . . . . ? Fe1 C12 C16 C15 58.6(3) . . . . ? C13 C12 C16 Fe1 -58.7(3) . . . . ? C14 C15 C16 C12 0.3(5) . . . . ? Fe1 C15 C16 C12 -59.4(3) . . . . ? C14 C15 C16 Fe1 59.7(3) . . . . ? C9 Fe1 C16 C12 148.3(5) . . . . ? C14 Fe1 C16 C12 81.8(3) . . . . ? C15 Fe1 C16 C12 119.8(4) . . . . ? C13 Fe1 C16 C12 38.1(3) . . . . ? C10 Fe1 C16 C12 -171.4(3) . . . . ? C8 Fe1 C16 C12 -44.6(7) . . . . ? C11 Fe1 C16 C12 -127.7(3) . . . . ? C7 Fe1 C16 C12 -84.9(3) . . . . ? C9 Fe1 C16 C15 28.5(7) . . . . ? C14 Fe1 C16 C15 -38.0(3) . . . . ? C13 Fe1 C16 C15 -81.8(3) . . . . ? C10 Fe1 C16 C15 68.8(4) . . . . ? C8 Fe1 C16 C15 -164.5(5) . . . . ? C11 Fe1 C16 C15 112.4(3) . . . . ? C12 Fe1 C16 C15 -119.8(4) . . . . ? C7 Fe1 C16 C15 155.3(3) . . . . ? C1 C2 C17 C18 31.1(7) . . . . ? C3 C2 C17 C18 -147.5(4) . . . . ? C1 C2 C17 C21 -149.7(4) . . . . ? C3 C2 C17 C21 31.8(6) . . . . ? C1 C2 C17 Fe2 -64.1(6) . . . . ? C3 C2 C17 Fe2 117.3(4) . . . . ? C21 Fe2 C17 C18 119.9(4) . . . . ? C20 Fe2 C17 C18 81.3(3) . . . . ? C23 Fe2 C17 C18 -76.1(3) . . . . ? C24 Fe2 C17 C18 -29.5(7) . . . . ? C19 Fe2 C17 C18 37.3(3) . . . . ? C22 Fe2 C17 C18 -120.3(3) . . . . ? C25 Fe2 C17 C18 153.1(4) . . . . ? C26 Fe2 C17 C18 -164.4(3) . . . . ? C20 Fe2 C17 C21 -38.5(3) . . . . ? C23 Fe2 C17 C21 164.0(3) . . . . ? C24 Fe2 C17 C21 -149.3(6) . . . . ? C19 Fe2 C17 C21 -82.6(3) . . . . ? C22 Fe2 C17 C21 119.8(3) . . . . ? C25 Fe2 C17 C21 33.2(5) . . . . ? C26 Fe2 C17 C21 75.7(3) . . . . ? C18 Fe2 C17 C21 -119.9(4) . . . . ? C21 Fe2 C17 C2 -114.5(5) . . . . ? C20 Fe2 C17 C2 -153.0(4) . . . . ? C23 Fe2 C17 C2 49.5(5) . . . . ? C24 Fe2 C17 C2 96.2(7) . . . . ? C19 Fe2 C17 C2 162.9(4) . . . . ? C22 Fe2 C17 C2 5.4(4) . . . . ? C25 Fe2 C17 C2 -81.3(6) . . . . ? C26 Fe2 C17 C2 -38.8(5) . . . . ? C18 Fe2 C17 C2 125.6(5) . . . . ? C21 C17 C18 C19 -3.2(5) . . . . ? C2 C17 C18 C19 176.1(4) . . . . ? Fe2 C17 C18 C19 -58.8(3) . . . . ? C21 C17 C18 Fe2 55.6(3) . . . . ? C2 C17 C18 Fe2 -125.1(4) . . . . ? C21 Fe2 C18 C19 82.2(3) . . . . ? C20 Fe2 C18 C19 37.5(3) . . . . ? C23 Fe2 C18 C19 -114.3(3) . . . . ? C24 Fe2 C18 C19 -70.0(3) . . . . ? C22 Fe2 C18 C19 -158.1(3) . . . . ? C25 Fe2 C18 C19 -29.2(6) . . . . ? C26 Fe2 C18 C19 161.2(5) . . . . ? C17 Fe2 C18 C19 119.7(4) . . . . ? C21 Fe2 C18 C17 -37.6(2) . . . . ? C20 Fe2 C18 C17 -82.3(3) . . . . ? C23 Fe2 C18 C17 126.0(3) . . . . ? C24 Fe2 C18 C17 170.3(3) . . . . ? C19 Fe2 C18 C17 -119.7(4) . . . . ? C22 Fe2 C18 C17 82.1(3) . . . . ? C25 Fe2 C18 C17 -148.9(5) . . . . ? C26 Fe2 C18 C17 41.5(6) . . . . ? C17 C18 C19 C20 2.1(5) . . . . ? Fe2 C18 C19 C20 -58.2(3) . . . . ? C17 C18 C19 Fe2 60.3(3) . . . . ? C21 Fe2 C19 C20 38.7(3) . . . . ? C23 Fe2 C19 C20 -154.0(3) . . . . ? C24 Fe2 C19 C20 -112.7(3) . . . . ? C22 Fe2 C19 C20 178.0(5) . . . . ? C25 Fe2 C19 C20 -71.7(3) . . . . ? C26 Fe2 C19 C20 -43.4(6) . . . . ? C18 Fe2 C19 C20 120.0(4) . . . . ? C17 Fe2 C19 C20 82.8(3) . . . . ? C21 Fe2 C19 C18 -81.3(3) . . . . ? C20 Fe2 C19 C18 -120.0(4) . . . . ? C23 Fe2 C19 C18 85.9(3) . . . . ? C24 Fe2 C19 C18 127.3(3) . . . . ? C22 Fe2 C19 C18 58.0(6) . . . . ? C25 Fe2 C19 C18 168.2(3) . . . . ? C26 Fe2 C19 C18 -163.4(4) . . . . ? C17 Fe2 C19 C18 -37.2(3) . . . . ? C18 C19 C20 C21 0.0(5) . . . . ? Fe2 C19 C20 C21 -59.7(3) . . . . ? C18 C19 C20 Fe2 59.7(3) . . . . ? C21 Fe2 C20 C19 -118.3(4) . . . . ? C23 Fe2 C20 C19 57.4(5) . . . . ? C24 Fe2 C20 C19 82.8(3) . . . . ? C22 Fe2 C20 C19 -178.0(5) . . . . ? C25 Fe2 C20 C19 123.2(3) . . . . ? C26 Fe2 C20 C19 162.2(3) . . . . ? C18 Fe2 C20 C19 -37.0(3) . . . . ? C17 Fe2 C20 C19 -80.3(3) . . . . ? C23 Fe2 C20 C21 175.7(4) . . . . ? C24 Fe2 C20 C21 -158.9(3) . . . . ? C19 Fe2 C20 C21 118.3(4) . . . . ? C22 Fe2 C20 C21 -59.6(6) . . . . ? C25 Fe2 C20 C21 -118.4(3) . . . . ? C26 Fe2 C20 C21 -79.5(3) . . . . ? C18 Fe2 C20 C21 81.3(3) . . . . ? C17 Fe2 C20 C21 38.0(3) . . . . ? C19 C20 C21 C17 -2.0(5) . . . . ? Fe2 C20 C21 C17 -62.6(3) . . . . ? C19 C20 C21 Fe2 60.6(3) . . . . ? C18 C17 C21 C20 3.2(5) . . . . ? C2 C17 C21 C20 -176.2(4) . . . . ? Fe2 C17 C21 C20 60.3(3) . . . . ? C18 C17 C21 Fe2 -57.1(3) . . . . ? C2 C17 C21 Fe2 123.5(4) . . . . ? C23 Fe2 C21 C20 -172.8(7) . . . . ? C24 Fe2 C21 C20 43.7(5) . . . . ? C19 Fe2 C21 C20 -38.1(3) . . . . ? C22 Fe2 C21 C20 158.5(3) . . . . ? C25 Fe2 C21 C20 76.2(3) . . . . ? C26 Fe2 C21 C20 118.7(3) . . . . ? C18 Fe2 C21 C20 -81.6(3) . . . . ? C17 Fe2 C21 C20 -118.6(4) . . . . ? C20 Fe2 C21 C17 118.6(4) . . . . ? C23 Fe2 C21 C17 -54.2(8) . . . . ? C24 Fe2 C21 C17 162.2(4) . . . . ? C19 Fe2 C21 C17 80.4(3) . . . . ? C22 Fe2 C21 C17 -83.0(3) . . . . ? C25 Fe2 C21 C17 -165.3(3) . . . . ? C26 Fe2 C21 C17 -122.7(3) . . . . ? C18 Fe2 C21 C17 37.0(2) . . . . ? C21 Fe2 C22 C26 -71.7(3) . . . . ? C20 Fe2 C22 C26 -26.7(7) . . . . ? C23 Fe2 C22 C26 119.5(4) . . . . ? C24 Fe2 C22 C26 81.2(3) . . . . ? C19 Fe2 C22 C26 157.0(5) . . . . ? C25 Fe2 C22 C26 37.5(3) . . . . ? C18 Fe2 C22 C26 -160.1(3) . . . . ? C17 Fe2 C22 C26 -116.3(3) . . . . ? C21 Fe2 C22 C23 168.8(3) . . . . ? C20 Fe2 C22 C23 -146.2(5) . . . . ? C24 Fe2 C22 C23 -38.3(3) . . . . ? C19 Fe2 C22 C23 37.6(6) . . . . ? C25 Fe2 C22 C23 -82.0(3) . . . . ? C26 Fe2 C22 C23 -119.5(4) . . . . ? C18 Fe2 C22 C23 80.4(3) . . . . ? C17 Fe2 C22 C23 124.2(3) . . . . ? C26 C22 C23 C24 0.2(5) . . . . ? Fe2 C22 C23 C24 59.7(3) . . . . ? C26 C22 C23 Fe2 -59.5(3) . . . . ? C21 Fe2 C23 C22 -36.3(8) . . . . ? C20 Fe2 C23 C22 154.4(4) . . . . ? C24 Fe2 C23 C22 118.7(4) . . . . ? C19 Fe2 C23 C22 -165.3(3) . . . . ? C25 Fe2 C23 C22 81.1(3) . . . . ? C26 Fe2 C23 C22 37.2(3) . . . . ? C18 Fe2 C23 C22 -121.6(3) . . . . ? C17 Fe2 C23 C22 -79.4(3) . . . . ? C21 Fe2 C23 C24 -155.0(7) . . . . ? C20 Fe2 C23 C24 35.8(6) . . . . ? C19 Fe2 C23 C24 76.0(3) . . . . ? C22 Fe2 C23 C24 -118.7(4) . . . . ? C25 Fe2 C23 C24 -37.6(3) . . . . ? C26 Fe2 C23 C24 -81.4(3) . . . . ? C18 Fe2 C23 C24 119.8(3) . . . . ? C17 Fe2 C23 C24 162.0(3) . . . . ? C22 C23 C24 C25 -0.1(5) . . . . ? Fe2 C23 C24 C25 59.9(3) . . . . ? C22 C23 C24 Fe2 -60.0(3) . . . . ? C21 Fe2 C24 C25 47.1(5) . . . . ? C20 Fe2 C24 C25 77.6(3) . . . . ? C23 Fe2 C24 C25 -119.1(4) . . . . ? C19 Fe2 C24 C25 119.8(3) . . . . ? C22 Fe2 C24 C25 -81.0(3) . . . . ? C26 Fe2 C24 C25 -37.7(3) . . . . ? C18 Fe2 C24 C25 158.8(3) . . . . ? C17 Fe2 C24 C25 -178.4(6) . . . . ? C21 Fe2 C24 C23 166.2(4) . . . . ? C20 Fe2 C24 C23 -163.2(3) . . . . ? C19 Fe2 C24 C23 -121.1(3) . . . . ? C22 Fe2 C24 C23 38.1(3) . . . . ? C25 Fe2 C24 C23 119.1(4) . . . . ? C26 Fe2 C24 C23 81.5(3) . . . . ? C18 Fe2 C24 C23 -82.1(3) . . . . ? C17 Fe2 C24 C23 -59.2(7) . . . . ? C23 C24 C25 C26 0.0(5) . . . . ? Fe2 C24 C25 C26 59.3(3) . . . . ? C23 C24 C25 Fe2 -59.2(3) . . . . ? C21 Fe2 C25 C24 -157.2(3) . . . . ? C20 Fe2 C25 C24 -116.1(3) . . . . ? C23 Fe2 C25 C24 38.1(3) . . . . ? C19 Fe2 C25 C24 -76.7(3) . . . . ? C22 Fe2 C25 C24 82.3(3) . . . . ? C26 Fe2 C25 C24 119.4(4) . . . . ? C18 Fe2 C25 C24 -55.3(6) . . . . ? C17 Fe2 C25 C24 178.9(4) . . . . ? C21 Fe2 C25 C26 83.4(3) . . . . ? C20 Fe2 C25 C26 124.5(3) . . . . ? C23 Fe2 C25 C26 -81.2(3) . . . . ? C24 Fe2 C25 C26 -119.4(4) . . . . ? C19 Fe2 C25 C26 163.9(3) . . . . ? C22 Fe2 C25 C26 -37.1(3) . . . . ? C18 Fe2 C25 C26 -174.6(5) . . . . ? C17 Fe2 C25 C26 59.5(6) . . . . ? C23 C22 C26 C25 -0.1(5) . . . . ? Fe2 C22 C26 C25 -58.8(3) . . . . ? C23 C22 C26 Fe2 58.7(3) . . . . ? C24 C25 C26 C22 0.1(5) . . . . ? Fe2 C25 C26 C22 58.9(3) . . . . ? C24 C25 C26 Fe2 -58.8(3) . . . . ? C21 Fe2 C26 C22 126.8(3) . . . . ? C20 Fe2 C26 C22 169.6(3) . . . . ? C23 Fe2 C26 C22 -37.9(3) . . . . ? C24 Fe2 C26 C22 -82.3(3) . . . . ? C19 Fe2 C26 C22 -158.7(4) . . . . ? C25 Fe2 C26 C22 -119.9(4) . . . . ? C18 Fe2 C26 C22 54.4(6) . . . . ? C17 Fe2 C26 C22 85.4(3) . . . . ? C21 Fe2 C26 C25 -113.3(3) . . . . ? C20 Fe2 C26 C25 -70.6(3) . . . . ? C23 Fe2 C26 C25 82.0(3) . . . . ? C24 Fe2 C26 C25 37.6(3) . . . . ? C19 Fe2 C26 C25 -38.8(6) . . . . ? C22 Fe2 C26 C25 119.9(4) . . . . ? C18 Fe2 C26 C25 174.3(5) . . . . ? C17 Fe2 C26 C25 -154.8(3) . . . . ? C4 C3 C27 C31 163.9(5) . . . . ? C2 C3 C27 C31 -28.2(7) . . . . ? C4 C3 C27 C28 -27.6(6) . . . . ? C2 C3 C27 C28 140.3(4) . . . . ? C4 C3 C27 Fe3 -107.3(4) . . . . ? C2 C3 C27 Fe3 60.6(5) . . . . ? C28 Fe3 C27 C31 -118.0(4) . . . . ? C36 Fe3 C27 C31 92.1(3) . . . . ? C30 Fe3 C27 C31 -37.3(3) . . . . ? C32 Fe3 C27 C31 135.0(3) . . . . ? C35 Fe3 C27 C31 57.9(4) . . . . ? C29 Fe3 C27 C31 -80.7(3) . . . . ? C33 Fe3 C27 C31 172.0(3) . . . . ? C36 Fe3 C27 C28 -149.9(3) . . . . ? C31 Fe3 C27 C28 118.0(4) . . . . ? C30 Fe3 C27 C28 80.7(3) . . . . ? C32 Fe3 C27 C28 -107.0(3) . . . . ? C35 Fe3 C27 C28 175.9(3) . . . . ? C29 Fe3 C27 C28 37.4(3) . . . . ? C33 Fe3 C27 C28 -70.0(3) . . . . ? C28 Fe3 C27 C3 111.7(4) . . . . ? C36 Fe3 C27 C3 -38.2(4) . . . . ? C31 Fe3 C27 C3 -130.3(5) . . . . ? C30 Fe3 C27 C3 -167.6(4) . . . . ? C32 Fe3 C27 C3 4.7(4) . . . . ? C35 Fe3 C27 C3 -72.4(5) . . . . ? C29 Fe3 C27 C3 149.0(4) . . . . ? C33 Fe3 C27 C3 41.7(4) . . . . ? C31 C27 C28 C29 -2.1(5) . . . . ? C3 C27 C28 C29 -173.7(4) . . . . ? Fe3 C27 C28 C29 -60.4(3) . . . . ? C31 C27 C28 Fe3 58.3(3) . . . . ? C3 C27 C28 Fe3 -113.3(4) . . . . ? C36 Fe3 C28 C29 173.3(3) . . . . ? C31 Fe3 C28 C29 81.1(3) . . . . ? C30 Fe3 C28 C29 37.1(3) . . . . ? C32 Fe3 C28 C29 -151.2(3) . . . . ? C34 Fe3 C28 C29 -69.5(4) . . . . ? C33 Fe3 C28 C29 -108.2(3) . . . . ? C27 Fe3 C28 C29 119.5(4) . . . . ? C36 Fe3 C28 C27 53.8(4) . . . . ? C31 Fe3 C28 C27 -38.4(2) . . . . ? C30 Fe3 C28 C27 -82.4(3) . . . . ? C32 Fe3 C28 C27 89.3(3) . . . . ? C29 Fe3 C28 C27 -119.5(4) . . . . ? C34 Fe3 C28 C27 171.0(3) . . . . ? C33 Fe3 C28 C27 132.4(3) . . . . ? C27 C28 C29 C30 2.0(5) . . . . ? Fe3 C28 C29 C30 -58.8(3) . . . . ? C27 C28 C29 Fe3 60.8(3) . . . . ? C28 Fe3 C29 C30 119.9(4) . . . . ? C31 Fe3 C29 C30 37.9(3) . . . . ? C32 Fe3 C29 C30 172.1(3) . . . . ? C35 Fe3 C29 C30 -66.5(4) . . . . ? C34 Fe3 C29 C30 -106.6(3) . . . . ? C33 Fe3 C29 C30 -150.2(3) . . . . ? C27 Fe3 C29 C30 82.0(3) . . . . ? C31 Fe3 C29 C28 -82.0(3) . . . . ? C30 Fe3 C29 C28 -119.9(4) . . . . ? C32 Fe3 C29 C28 52.2(4) . . . . ? C35 Fe3 C29 C28 173.6(3) . . . . ? C34 Fe3 C29 C28 133.4(3) . . . . ? C33 Fe3 C29 C28 89.9(3) . . . . ? C27 Fe3 C29 C28 -37.9(3) . . . . ? C28 C29 C30 C31 -1.0(5) . . . . ? Fe3 C29 C30 C31 -59.4(3) . . . . ? C28 C29 C30 Fe3 58.4(3) . . . . ? C28 Fe3 C30 C29 -37.3(3) . . . . ? C36 Fe3 C30 C29 175.5(3) . . . . ? C31 Fe3 C30 C29 -119.1(4) . . . . ? C35 Fe3 C30 C29 135.3(3) . . . . ? C34 Fe3 C30 C29 91.9(3) . . . . ? C33 Fe3 C30 C29 55.9(5) . . . . ? C27 Fe3 C30 C29 -81.7(3) . . . . ? C28 Fe3 C30 C31 81.8(3) . . . . ? C36 Fe3 C30 C31 -65.3(4) . . . . ? C35 Fe3 C30 C31 -105.5(3) . . . . ? C29 Fe3 C30 C31 119.1(4) . . . . ? C34 Fe3 C30 C31 -149.0(3) . . . . ? C33 Fe3 C30 C31 175.1(3) . . . . ? C27 Fe3 C30 C31 37.4(3) . . . . ? C29 C30 C31 C27 -0.3(5) . . . . ? Fe3 C30 C31 C27 -60.0(3) . . . . ? C29 C30 C31 Fe3 59.6(3) . . . . ? C28 C27 C31 C30 1.5(5) . . . . ? C3 C27 C31 C30 171.1(4) . . . . ? Fe3 C27 C31 C30 59.3(3) . . . . ? C28 C27 C31 Fe3 -57.9(3) . . . . ? C3 C27 C31 Fe3 111.7(5) . . . . ? C28 Fe3 C31 C30 -81.3(3) . . . . ? C36 Fe3 C31 C30 135.7(3) . . . . ? C32 Fe3 C31 C30 174.8(3) . . . . ? C35 Fe3 C31 C30 92.1(3) . . . . ? C29 Fe3 C31 C30 -37.5(3) . . . . ? C34 Fe3 C31 C30 57.9(4) . . . . ? C27 Fe3 C31 C30 -120.0(4) . . . . ? C28 Fe3 C31 C27 38.7(2) . . . . ? C36 Fe3 C31 C27 -104.3(3) . . . . ? C30 Fe3 C31 C27 120.0(4) . . . . ? C32 Fe3 C31 C27 -65.2(4) . . . . ? C35 Fe3 C31 C27 -147.9(3) . . . . ? C29 Fe3 C31 C27 82.4(3) . . . . ? C34 Fe3 C31 C27 177.8(3) . . . . ? C28 Fe3 C32 C33 92.5(3) . . . . ? C36 Fe3 C32 C33 -118.2(4) . . . . ? C31 Fe3 C32 C33 174.7(3) . . . . ? C35 Fe3 C32 C33 -80.4(3) . . . . ? C29 Fe3 C32 C33 58.2(5) . . . . ? C34 Fe3 C32 C33 -36.9(3) . . . . ? C27 Fe3 C32 C33 136.1(3) . . . . ? C28 Fe3 C32 C36 -149.3(3) . . . . ? C31 Fe3 C32 C36 -67.1(4) . . . . ? C35 Fe3 C32 C36 37.8(3) . . . . ? C29 Fe3 C32 C36 176.4(3) . . . . ? C34 Fe3 C32 C36 81.3(3) . . . . ? C33 Fe3 C32 C36 118.2(4) . . . . ? C27 Fe3 C32 C36 -105.6(3) . . . . ? C36 C32 C33 C34 -1.2(5) . . . . ? Fe3 C32 C33 C34 58.9(3) . . . . ? C36 C32 C33 Fe3 -60.1(3) . . . . ? C28 Fe3 C33 C32 -104.4(3) . . . . ? C36 Fe3 C33 C32 38.3(3) . . . . ? C30 Fe3 C33 C32 175.0(3) . . . . ? C35 Fe3 C33 C32 82.6(3) . . . . ? C29 Fe3 C33 C32 -148.1(3) . . . . ? C34 Fe3 C33 C32 120.3(4) . . . . ? C27 Fe3 C33 C32 -63.3(4) . . . . ? C28 Fe3 C33 C34 135.3(3) . . . . ? C36 Fe3 C33 C34 -82.0(3) . . . . ? C30 Fe3 C33 C34 54.7(5) . . . . ? C32 Fe3 C33 C34 -120.3(4) . . . . ? C35 Fe3 C33 C34 -37.7(3) . . . . ? C29 Fe3 C33 C34 91.6(3) . . . . ? C27 Fe3 C33 C34 176.4(3) . . . . ? C32 C33 C34 C35 0.7(5) . . . . ? Fe3 C33 C34 C35 59.2(3) . . . . ? C32 C33 C34 Fe3 -58.5(3) . . . . ? C28 Fe3 C34 C33 -66.1(4) . . . . ? C36 Fe3 C34 C33 80.7(3) . . . . ? C31 Fe3 C34 C33 171.2(3) . . . . ? C30 Fe3 C34 C33 -150.7(3) . . . . ? C32 Fe3 C34 C33 36.9(3) . . . . ? C35 Fe3 C34 C33 119.1(4) . . . . ? C29 Fe3 C34 C33 -106.8(3) . . . . ? C28 Fe3 C34 C35 174.8(3) . . . . ? C36 Fe3 C34 C35 -38.4(3) . . . . ? C31 Fe3 C34 C35 52.1(5) . . . . ? C30 Fe3 C34 C35 90.2(3) . . . . ? C32 Fe3 C34 C35 -82.2(3) . . . . ? C29 Fe3 C34 C35 134.1(3) . . . . ? C33 Fe3 C34 C35 -119.1(4) . . . . ? C33 C34 C35 C36 0.0(5) . . . . ? Fe3 C34 C35 C36 59.8(3) . . . . ? C33 C34 C35 Fe3 -59.7(3) . . . . ? C36 Fe3 C35 C34 118.3(5) . . . . ? C31 Fe3 C35 C34 -151.7(3) . . . . ? C30 Fe3 C35 C34 -107.7(3) . . . . ? C32 Fe3 C35 C34 80.8(3) . . . . ? C29 Fe3 C35 C34 -68.5(4) . . . . ? C33 Fe3 C35 C34 37.5(3) . . . . ? C27 Fe3 C35 C34 170.5(3) . . . . ? C31 Fe3 C35 C36 90.0(3) . . . . ? C30 Fe3 C35 C36 134.0(3) . . . . ? C32 Fe3 C35 C36 -37.5(3) . . . . ? C29 Fe3 C35 C36 173.2(3) . . . . ? C34 Fe3 C35 C36 -118.3(5) . . . . ? C33 Fe3 C35 C36 -80.8(3) . . . . ? C27 Fe3 C35 C36 52.2(5) . . . . ? C33 C32 C36 C35 1.2(5) . . . . ? Fe3 C32 C36 C35 -59.6(3) . . . . ? C33 C32 C36 Fe3 60.8(3) . . . . ? C34 C35 C36 C32 -0.8(6) . . . . ? Fe3 C35 C36 C32 59.7(3) . . . . ? C34 C35 C36 Fe3 -60.4(3) . . . . ? C28 Fe3 C36 C32 54.6(4) . . . . ? C31 Fe3 C36 C32 133.7(3) . . . . ? C30 Fe3 C36 C32 172.5(3) . . . . ? C35 Fe3 C36 C32 -119.3(4) . . . . ? C34 Fe3 C36 C32 -81.3(3) . . . . ? C33 Fe3 C36 C32 -37.9(3) . . . . ? C27 Fe3 C36 C32 90.0(3) . . . . ? C28 Fe3 C36 C35 173.9(3) . . . . ? C31 Fe3 C36 C35 -107.0(3) . . . . ? C30 Fe3 C36 C35 -68.3(4) . . . . ? C32 Fe3 C36 C35 119.3(4) . . . . ? C34 Fe3 C36 C35 37.9(3) . . . . ? C33 Fe3 C36 C35 81.4(3) . . . . ? C27 Fe3 C36 C35 -150.7(3) . . . . ? C5 C4 C37 C41 21.0(6) . . . . ? C3 C4 C37 C41 -151.7(4) . . . . ? C5 C4 C37 C38 -171.5(4) . . . . ? C3 C4 C37 C38 15.8(6) . . . . ? C5 C4 C37 Fe4 103.7(4) . . . . ? C3 C4 C37 Fe4 -69.0(5) . . . . ? C38 Fe4 C37 C41 -119.3(4) . . . . ? C42 Fe4 C37 C41 119.0(3) . . . . ? C39 Fe4 C37 C41 -81.2(3) . . . . ? C40 Fe4 C37 C41 -37.8(3) . . . . ? C43 Fe4 C37 C41 161.2(3) . . . . ? C44 Fe4 C37 C41 -166.3(4) . . . . ? C45 Fe4 C37 C41 48.5(7) . . . . ? C46 Fe4 C37 C41 78.1(3) . . . . ? C41 Fe4 C37 C38 119.3(4) . . . . ? C42 Fe4 C37 C38 -121.7(3) . . . . ? C39 Fe4 C37 C38 38.1(3) . . . . ? C40 Fe4 C37 C38 81.5(3) . . . . ? C43 Fe4 C37 C38 -79.5(3) . . . . ? C44 Fe4 C37 C38 -47.0(5) . . . . ? C45 Fe4 C37 C38 167.8(6) . . . . ? C46 Fe4 C37 C38 -162.6(3) . . . . ? C38 Fe4 C37 C4 123.1(4) . . . . ? C41 Fe4 C37 C4 -117.6(5) . . . . ? C42 Fe4 C37 C4 1.4(4) . . . . ? C39 Fe4 C37 C4 161.2(4) . . . . ? C40 Fe4 C37 C4 -155.4(4) . . . . ? C43 Fe4 C37 C4 43.6(4) . . . . ? C44 Fe4 C37 C4 76.1(5) . . . . ? C45 Fe4 C37 C4 -69.1(7) . . . . ? C46 Fe4 C37 C4 -39.5(4) . . . . ? C41 C37 C38 C39 -3.0(5) . . . . ? C4 C37 C38 C39 -172.1(4) . . . . ? Fe4 C37 C38 C39 -60.4(3) . . . . ? C41 C37 C38 Fe4 57.4(3) . . . . ? C4 C37 C38 Fe4 -111.8(4) . . . . ? C41 Fe4 C38 C39 80.9(3) . . . . ? C42 Fe4 C38 C39 -164.4(3) . . . . ? C40 Fe4 C38 C39 37.1(3) . . . . ? C43 Fe4 C38 C39 -124.4(3) . . . . ? C44 Fe4 C38 C39 -82.4(3) . . . . ? C45 Fe4 C38 C39 -52.9(6) . . . . ? C46 Fe4 C38 C39 168.8(5) . . . . ? C37 Fe4 C38 C39 118.6(4) . . . . ? C41 Fe4 C38 C37 -37.7(3) . . . . ? C42 Fe4 C38 C37 76.9(3) . . . . ? C39 Fe4 C38 C37 -118.6(4) . . . . ? C40 Fe4 C38 C37 -81.6(3) . . . . ? C43 Fe4 C38 C37 117.0(3) . . . . ? C44 Fe4 C38 C37 158.9(2) . . . . ? C45 Fe4 C38 C37 -171.6(4) . . . . ? C46 Fe4 C38 C37 50.1(7) . . . . ? C37 C38 C39 C40 1.9(5) . . . . ? Fe4 C38 C39 C40 -59.0(3) . . . . ? C37 C38 C39 Fe4 60.9(3) . . . . ? C38 Fe4 C39 C40 119.9(4) . . . . ? C41 Fe4 C39 C40 37.4(3) . . . . ? C42 Fe4 C39 C40 161.9(5) . . . . ? C43 Fe4 C39 C40 -167.0(3) . . . . ? C44 Fe4 C39 C40 -125.0(3) . . . . ? C45 Fe4 C39 C40 -83.2(3) . . . . ? C46 Fe4 C39 C40 -51.1(6) . . . . ? C37 Fe4 C39 C40 81.6(3) . . . . ? C41 Fe4 C39 C38 -82.4(3) . . . . ? C42 Fe4 C39 C38 42.0(7) . . . . ? C40 Fe4 C39 C38 -119.9(4) . . . . ? C43 Fe4 C39 C38 73.1(3) . . . . ? C44 Fe4 C39 C38 115.1(3) . . . . ? C45 Fe4 C39 C38 156.9(3) . . . . ? C46 Fe4 C39 C38 -170.9(4) . . . . ? C37 Fe4 C39 C38 -38.3(3) . . . . ? C38 C39 C40 C41 -0.1(5) . . . . ? Fe4 C39 C40 C41 -58.5(3) . . . . ? C38 C39 C40 Fe4 58.4(3) . . . . ? C38 Fe4 C40 C39 -37.6(3) . . . . ? C41 Fe4 C40 C39 -119.9(4) . . . . ? C42 Fe4 C40 C39 -164.1(4) . . . . ? C43 Fe4 C40 C39 35.7(7) . . . . ? C44 Fe4 C40 C39 73.7(3) . . . . ? C45 Fe4 C40 C39 116.0(3) . . . . ? C46 Fe4 C40 C39 158.8(3) . . . . ? C37 Fe4 C40 C39 -82.0(3) . . . . ? C38 Fe4 C40 C41 82.3(3) . . . . ? C42 Fe4 C40 C41 -44.2(6) . . . . ? C39 Fe4 C40 C41 119.9(4) . . . . ? C43 Fe4 C40 C41 155.6(5) . . . . ? C44 Fe4 C40 C41 -166.4(3) . . . . ? C45 Fe4 C40 C41 -124.1(3) . . . . ? C46 Fe4 C40 C41 -81.3(3) . . . . ? C37 Fe4 C40 C41 37.9(3) . . . . ? C39 C40 C41 C37 -1.8(5) . . . . ? Fe4 C40 C41 C37 -60.8(3) . . . . ? C39 C40 C41 Fe4 59.0(3) . . . . ? C38 C37 C41 C40 2.9(5) . . . . ? C4 C37 C41 C40 172.8(4) . . . . ? Fe4 C37 C41 C40 60.2(3) . . . . ? C38 C37 C41 Fe4 -57.3(3) . . . . ? C4 C37 C41 Fe4 112.5(4) . . . . ? C38 Fe4 C41 C40 -81.2(3) . . . . ? C42 Fe4 C41 C40 161.8(3) . . . . ? C39 Fe4 C41 C40 -37.1(3) . . . . ? C43 Fe4 C41 C40 -161.6(4) . . . . ? C44 Fe4 C41 C40 40.7(8) . . . . ? C45 Fe4 C41 C40 76.7(3) . . . . ? C46 Fe4 C41 C40 118.5(3) . . . . ? C37 Fe4 C41 C40 -119.1(4) . . . . ? C38 Fe4 C41 C37 37.9(3) . . . . ? C42 Fe4 C41 C37 -79.1(3) . . . . ? C39 Fe4 C41 C37 82.0(3) . . . . ? C40 Fe4 C41 C37 119.1(4) . . . . ? C43 Fe4 C41 C37 -42.5(6) . . . . ? C44 Fe4 C41 C37 159.8(6) . . . . ? C45 Fe4 C41 C37 -164.2(3) . . . . ? C46 Fe4 C41 C37 -122.4(3) . . . . ? C38 Fe4 C42 C43 73.1(3) . . . . ? C41 Fe4 C42 C43 157.4(3) . . . . ? C39 Fe4 C42 C43 41.5(7) . . . . ? C40 Fe4 C42 C43 -170.4(4) . . . . ? C44 Fe4 C42 C43 -38.3(3) . . . . ? C45 Fe4 C42 C43 -82.0(3) . . . . ? C46 Fe4 C42 C43 -119.5(4) . . . . ? C37 Fe4 C42 C43 115.2(3) . . . . ? C38 Fe4 C42 C46 -167.4(3) . . . . ? C41 Fe4 C42 C46 -83.1(3) . . . . ? C39 Fe4 C42 C46 161.0(5) . . . . ? C40 Fe4 C42 C46 -50.8(6) . . . . ? C43 Fe4 C42 C46 119.5(4) . . . . ? C44 Fe4 C42 C46 81.2(3) . . . . ? C45 Fe4 C42 C46 37.5(3) . . . . ? C37 Fe4 C42 C46 -125.3(3) . . . . ? C46 C42 C43 C44 -0.3(5) . . . . ? Fe4 C42 C43 C44 59.4(3) . . . . ? C46 C42 C43 Fe4 -59.7(3) . . . . ? C38 Fe4 C43 C42 -124.0(3) . . . . ? C41 Fe4 C43 C42 -51.5(6) . . . . ? C39 Fe4 C43 C42 -164.5(3) . . . . ? C40 Fe4 C43 C42 168.5(5) . . . . ? C44 Fe4 C43 C42 118.7(4) . . . . ? C45 Fe4 C43 C42 81.3(3) . . . . ? C46 Fe4 C43 C42 37.7(3) . . . . ? C37 Fe4 C43 C42 -81.9(3) . . . . ? C38 Fe4 C43 C44 117.3(3) . . . . ? C41 Fe4 C43 C44 -170.2(4) . . . . ? C42 Fe4 C43 C44 -118.7(4) . . . . ? C39 Fe4 C43 C44 76.8(3) . . . . ? C40 Fe4 C43 C44 49.8(7) . . . . ? C45 Fe4 C43 C44 -37.4(3) . . . . ? C46 Fe4 C43 C44 -81.0(3) . . . . ? C37 Fe4 C43 C44 159.4(3) . . . . ? C42 C43 C44 C45 -0.1(5) . . . . ? Fe4 C43 C44 C45 59.5(3) . . . . ? C42 C43 C44 Fe4 -59.6(3) . . . . ? C38 Fe4 C44 C45 161.4(3) . . . . ? C41 Fe4 C44 C45 46.7(8) . . . . ? C42 Fe4 C44 C45 -81.6(3) . . . . ? C39 Fe4 C44 C45 118.6(3) . . . . ? C40 Fe4 C44 C45 78.1(3) . . . . ? C43 Fe4 C44 C45 -119.4(4) . . . . ? C46 Fe4 C44 C45 -37.5(3) . . . . ? C37 Fe4 C44 C45 -165.1(4) . . . . ? C38 Fe4 C44 C43 -79.2(3) . . . . ? C41 Fe4 C44 C43 166.0(6) . . . . ? C42 Fe4 C44 C43 37.8(3) . . . . ? C39 Fe4 C44 C43 -122.0(3) . . . . ? C40 Fe4 C44 C43 -162.5(3) . . . . ? C45 Fe4 C44 C43 119.4(4) . . . . ? C46 Fe4 C44 C43 81.9(3) . . . . ? C37 Fe4 C44 C43 -45.8(5) . . . . ? C43 C44 C45 C46 0.4(5) . . . . ? Fe4 C44 C45 C46 59.5(3) . . . . ? C43 C44 C45 Fe4 -59.2(3) . . . . ? C38 Fe4 C45 C44 -41.6(6) . . . . ? C41 Fe4 C45 C44 -164.5(3) . . . . ? C42 Fe4 C45 C44 81.6(3) . . . . ? C39 Fe4 C45 C44 -79.3(3) . . . . ? C40 Fe4 C45 C44 -122.2(3) . . . . ? C43 Fe4 C45 C44 37.9(3) . . . . ? C46 Fe4 C45 C44 119.4(4) . . . . ? C37 Fe4 C45 C44 157.8(6) . . . . ? C38 Fe4 C45 C46 -161.0(4) . . . . ? C41 Fe4 C45 C46 76.0(4) . . . . ? C42 Fe4 C45 C46 -37.8(3) . . . . ? C39 Fe4 C45 C46 161.3(3) . . . . ? C40 Fe4 C45 C46 118.3(3) . . . . ? C43 Fe4 C45 C46 -81.5(3) . . . . ? C44 Fe4 C45 C46 -119.4(4) . . . . ? C37 Fe4 C45 C46 38.3(8) . . . . ? C44 C45 C46 C42 -0.5(5) . . . . ? Fe4 C45 C46 C42 58.7(3) . . . . ? C44 C45 C46 Fe4 -59.2(3) . . . . ? C43 C42 C46 C45 0.5(5) . . . . ? Fe4 C42 C46 C45 -59.0(3) . . . . ? C43 C42 C46 Fe4 59.5(3) . . . . ? C38 Fe4 C46 C45 154.5(5) . . . . ? C41 Fe4 C46 C45 -124.4(3) . . . . ? C42 Fe4 C46 C45 119.3(4) . . . . ? C39 Fe4 C46 C45 -44.5(6) . . . . ? C40 Fe4 C46 C45 -81.3(3) . . . . ? C43 Fe4 C46 C45 81.9(3) . . . . ? C44 Fe4 C46 C45 37.5(3) . . . . ? C37 Fe4 C46 C45 -167.2(3) . . . . ? C38 Fe4 C46 C42 35.2(7) . . . . ? C41 Fe4 C46 C42 116.3(3) . . . . ? C39 Fe4 C46 C42 -163.8(4) . . . . ? C40 Fe4 C46 C42 159.4(3) . . . . ? C43 Fe4 C46 C42 -37.4(3) . . . . ? C44 Fe4 C46 C42 -81.7(3) . . . . ? C45 Fe4 C46 C42 -119.3(4) . . . . ? C37 Fe4 C46 C42 73.6(3) . . . . ? C6 C5 C47 C48 39.6(6) . . . . ? C4 C5 C47 C48 -145.3(4) . . . . ? C6 C5 C47 C51 -137.5(5) . . . . ? C4 C5 C47 C51 37.6(7) . . . . ? C6 C5 C47 Fe5 -50.1(5) . . . . ? C4 C5 C47 Fe5 125.0(4) . . . . ? C56 Fe5 C47 C48 -159.1(3) . . . . ? C55 Fe5 C47 C48 166.2(4) . . . . ? C51 Fe5 C47 C48 119.3(4) . . . . ? C50 Fe5 C47 C48 81.5(3) . . . . ? C54 Fe5 C47 C48 -47.4(9) . . . . ? C52 Fe5 C47 C48 -116.5(3) . . . . ? C49 Fe5 C47 C48 38.1(3) . . . . ? C53 Fe5 C47 C48 -76.8(3) . . . . ? C56 Fe5 C47 C51 81.6(3) . . . . ? C55 Fe5 C47 C51 47.0(5) . . . . ? C50 Fe5 C47 C51 -37.8(3) . . . . ? C54 Fe5 C47 C51 -166.7(8) . . . . ? C52 Fe5 C47 C51 124.2(3) . . . . ? C49 Fe5 C47 C51 -81.2(3) . . . . ? C53 Fe5 C47 C51 164.0(3) . . . . ? C48 Fe5 C47 C51 -119.3(4) . . . . ? C56 Fe5 C47 C5 -38.0(4) . . . . ? C55 Fe5 C47 C5 -72.6(6) . . . . ? C51 Fe5 C47 C5 -119.6(5) . . . . ? C50 Fe5 C47 C5 -157.4(4) . . . . ? C54 Fe5 C47 C5 73.7(9) . . . . ? C52 Fe5 C47 C5 4.7(4) . . . . ? C49 Fe5 C47 C5 159.2(4) . . . . ? C53 Fe5 C47 C5 44.4(5) . . . . ? C48 Fe5 C47 C5 121.2(5) . . . . ? C51 C47 C48 C49 -0.9(5) . . . . ? C5 C47 C48 C49 -178.4(4) . . . . ? Fe5 C47 C48 C49 -59.0(3) . . . . ? C51 C47 C48 Fe5 58.2(3) . . . . ? C5 C47 C48 Fe5 -119.4(4) . . . . ? C56 Fe5 C48 C47 43.7(5) . . . . ? C55 Fe5 C48 C47 -152.3(8) . . . . ? C51 Fe5 C48 C47 -38.0(3) . . . . ? C50 Fe5 C48 C47 -81.8(3) . . . . ? C54 Fe5 C48 C47 166.8(3) . . . . ? C52 Fe5 C48 C47 81.8(3) . . . . ? C49 Fe5 C48 C47 -119.1(4) . . . . ? C53 Fe5 C48 C47 125.3(3) . . . . ? C56 Fe5 C48 C49 162.8(4) . . . . ? C55 Fe5 C48 C49 -33.3(9) . . . . ? C51 Fe5 C48 C49 81.1(3) . . . . ? C50 Fe5 C48 C49 37.3(3) . . . . ? C54 Fe5 C48 C49 -74.1(3) . . . . ? C52 Fe5 C48 C49 -159.2(3) . . . . ? C53 Fe5 C48 C49 -115.6(3) . . . . ? C47 Fe5 C48 C49 119.1(4) . . . . ? C47 C48 C49 C50 0.5(5) . . . . ? Fe5 C48 C49 C50 -59.0(3) . . . . ? C47 C48 C49 Fe5 59.4(3) . . . . ? C56 Fe5 C49 C50 -32.5(8) . . . . ? C55 Fe5 C49 C50 -70.3(4) . . . . ? C51 Fe5 C49 C50 37.5(3) . . . . ? C54 Fe5 C49 C50 -112.9(3) . . . . ? C52 Fe5 C49 C50 167.6(4) . . . . ? C53 Fe5 C49 C50 -155.4(3) . . . . ? C48 Fe5 C49 C50 119.4(4) . . . . ? C47 Fe5 C49 C50 81.8(3) . . . . ? C56 Fe5 C49 C48 -151.9(7) . . . . ? C55 Fe5 C49 C48 170.4(3) . . . . ? C51 Fe5 C49 C48 -81.9(3) . . . . ? C50 Fe5 C49 C48 -119.4(4) . . . . ? C54 Fe5 C49 C48 127.8(3) . . . . ? C52 Fe5 C49 C48 48.2(6) . . . . ? C53 Fe5 C49 C48 85.2(3) . . . . ? C47 Fe5 C49 C48 -37.6(3) . . . . ? C48 C49 C50 C51 0.1(5) . . . . ? Fe5 C49 C50 C51 -59.2(3) . . . . ? C48 C49 C50 Fe5 59.3(3) . . . . ? C56 Fe5 C50 C49 169.1(3) . . . . ? C55 Fe5 C50 C49 128.2(3) . . . . ? C51 Fe5 C50 C49 -119.8(4) . . . . ? C54 Fe5 C50 C49 86.1(3) . . . . ? C52 Fe5 C50 C49 -162.8(6) . . . . ? C53 Fe5 C50 C49 55.5(6) . . . . ? C48 Fe5 C50 C49 -37.9(3) . . . . ? C47 Fe5 C50 C49 -81.6(3) . . . . ? C56 Fe5 C50 C51 -71.1(4) . . . . ? C55 Fe5 C50 C51 -112.1(3) . . . . ? C54 Fe5 C50 C51 -154.1(3) . . . . ? C52 Fe5 C50 C51 -43.0(8) . . . . ? C49 Fe5 C50 C51 119.8(4) . . . . ? C53 Fe5 C50 C51 175.3(4) . . . . ? C48 Fe5 C50 C51 81.8(3) . . . . ? C47 Fe5 C50 C51 38.2(3) . . . . ? C49 C50 C51 C47 -0.7(5) . . . . ? Fe5 C50 C51 C47 -60.5(3) . . . . ? C49 C50 C51 Fe5 59.8(3) . . . . ? C48 C47 C51 C50 1.0(5) . . . . ? C5 C47 C51 C50 178.5(4) . . . . ? Fe5 C47 C51 C50 60.0(3) . . . . ? C48 C47 C51 Fe5 -59.0(3) . . . . ? C5 C47 C51 Fe5 118.5(4) . . . . ? C56 Fe5 C51 C50 126.6(3) . . . . ? C55 Fe5 C51 C50 84.2(3) . . . . ? C54 Fe5 C51 C50 54.4(5) . . . . ? C52 Fe5 C51 C50 165.6(3) . . . . ? C49 Fe5 C51 C50 -37.1(3) . . . . ? C53 Fe5 C51 C50 -172.5(7) . . . . ? C48 Fe5 C51 C50 -81.4(3) . . . . ? C47 Fe5 C51 C50 -118.8(4) . . . . ? C56 Fe5 C51 C47 -114.6(3) . . . . ? C55 Fe5 C51 C47 -157.0(3) . . . . ? C50 Fe5 C51 C47 118.8(4) . . . . ? C54 Fe5 C51 C47 173.2(4) . . . . ? C52 Fe5 C51 C47 -75.6(3) . . . . ? C49 Fe5 C51 C47 81.7(3) . . . . ? C53 Fe5 C51 C47 -53.7(8) . . . . ? C48 Fe5 C51 C47 37.4(3) . . . . ? C55 Fe5 C52 C56 38.2(3) . . . . ? C51 Fe5 C52 C56 -69.8(4) . . . . ? C50 Fe5 C52 C56 -36.6(8) . . . . ? C54 Fe5 C52 C56 82.2(4) . . . . ? C49 Fe5 C52 C56 171.2(4) . . . . ? C53 Fe5 C52 C56 119.2(5) . . . . ? C48 Fe5 C52 C56 -154.1(3) . . . . ? C47 Fe5 C52 C56 -111.7(3) . . . . ? C56 Fe5 C52 C53 -119.2(5) . . . . ? C55 Fe5 C52 C53 -81.0(4) . . . . ? C51 Fe5 C52 C53 171.1(3) . . . . ? C50 Fe5 C52 C53 -155.8(6) . . . . ? C54 Fe5 C52 C53 -37.0(3) . . . . ? C49 Fe5 C52 C53 52.0(6) . . . . ? C48 Fe5 C52 C53 86.7(3) . . . . ? C47 Fe5 C52 C53 129.1(3) . . . . ? C56 C52 C53 C54 -0.3(6) . . . . ? Fe5 C52 C53 C54 58.7(3) . . . . ? C56 C52 C53 Fe5 -59.0(4) . . . . ? C56 Fe5 C53 C54 -82.3(4) . . . . ? C55 Fe5 C53 C54 -37.9(3) . . . . ? C51 Fe5 C53 C54 -148.0(7) . . . . ? C50 Fe5 C53 C54 43.5(6) . . . . ? C52 Fe5 C53 C54 -119.9(5) . . . . ? C49 Fe5 C53 C54 82.6(4) . . . . ? C48 Fe5 C53 C54 127.0(3) . . . . ? C47 Fe5 C53 C54 169.5(3) . . . . ? C56 Fe5 C53 C52 37.6(3) . . . . ? C55 Fe5 C53 C52 82.1(4) . . . . ? C51 Fe5 C53 C52 -28.1(9) . . . . ? C50 Fe5 C53 C52 163.4(4) . . . . ? C54 Fe5 C53 C52 119.9(5) . . . . ? C49 Fe5 C53 C52 -157.5(3) . . . . ? C48 Fe5 C53 C52 -113.1(3) . . . . ? C47 Fe5 C53 C52 -70.6(4) . . . . ? C52 C53 C54 C55 0.2(6) . . . . ? Fe5 C53 C54 C55 59.0(4) . . . . ? C52 C53 C54 Fe5 -58.7(3) . . . . ? C56 Fe5 C54 C53 80.8(4) . . . . ? C55 Fe5 C54 C53 119.3(5) . . . . ? C51 Fe5 C54 C53 162.2(4) . . . . ? C50 Fe5 C54 C53 -160.2(3) . . . . ? C52 Fe5 C54 C53 37.2(3) . . . . ? C49 Fe5 C54 C53 -117.0(3) . . . . ? C48 Fe5 C54 C53 -74.9(4) . . . . ? C47 Fe5 C54 C53 -36.7(10) . . . . ? C56 Fe5 C54 C55 -38.6(4) . . . . ? C51 Fe5 C54 C55 42.9(6) . . . . ? C50 Fe5 C54 C55 80.4(4) . . . . ? C52 Fe5 C54 C55 -82.2(4) . . . . ? C49 Fe5 C54 C55 123.7(3) . . . . ? C53 Fe5 C54 C55 -119.3(5) . . . . ? C48 Fe5 C54 C55 165.8(3) . . . . ? C47 Fe5 C54 C55 -156.0(8) . . . . ? C53 C54 C55 C56 -0.1(6) . . . . ? Fe5 C54 C55 C56 59.9(4) . . . . ? C53 C54 C55 Fe5 -60.0(4) . . . . ? C56 Fe5 C55 C54 118.1(5) . . . . ? C51 Fe5 C55 C54 -159.2(3) . . . . ? C50 Fe5 C55 C54 -116.8(3) . . . . ? C52 Fe5 C55 C54 80.6(3) . . . . ? C49 Fe5 C55 C54 -77.5(4) . . . . ? C53 Fe5 C55 C54 37.1(3) . . . . ? C48 Fe5 C55 C54 -50.8(10) . . . . ? C47 Fe5 C55 C54 168.3(4) . . . . ? C51 Fe5 C55 C56 82.7(4) . . . . ? C50 Fe5 C55 C56 125.1(3) . . . . ? C54 Fe5 C55 C56 -118.1(5) . . . . ? C52 Fe5 C55 C56 -37.5(3) . . . . ? C49 Fe5 C55 C56 164.4(3) . . . . ? C53 Fe5 C55 C56 -80.9(4) . . . . ? C48 Fe5 C55 C56 -168.9(7) . . . . ? C47 Fe5 C55 C56 50.2(6) . . . . ? C53 C52 C56 C55 0.2(6) . . . . ? Fe5 C52 C56 C55 -59.6(4) . . . . ? C53 C52 C56 Fe5 59.9(3) . . . . ? C54 C55 C56 C52 -0.1(6) . . . . ? Fe5 C55 C56 C52 60.4(4) . . . . ? C54 C55 C56 Fe5 -60.5(4) . . . . ? C55 Fe5 C56 C52 -119.0(5) . . . . ? C51 Fe5 C56 C52 127.8(3) . . . . ? C50 Fe5 C56 C52 167.5(3) . . . . ? C54 Fe5 C56 C52 -80.7(3) . . . . ? C49 Fe5 C56 C52 -167.4(6) . . . . ? C53 Fe5 C56 C52 -37.5(3) . . . . ? C48 Fe5 C56 C52 55.1(6) . . . . ? C47 Fe5 C56 C52 85.5(3) . . . . ? C51 Fe5 C56 C55 -113.2(3) . . . . ? C50 Fe5 C56 C55 -73.5(4) . . . . ? C54 Fe5 C56 C55 38.3(3) . . . . ? C52 Fe5 C56 C55 119.0(5) . . . . ? C49 Fe5 C56 C55 -48.4(8) . . . . ? C53 Fe5 C56 C55 81.5(4) . . . . ? C48 Fe5 C56 C55 174.1(4) . . . . ? C47 Fe5 C56 C55 -155.6(3) . . . . ? data_3 _database_code_depnum_ccdc_archive 'CCDC 603718' _chemical_name_systematic ; bromo-pentaferrocenylbenzene, 1,2-dichlorobenzene solvate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H45 Br Fe5, 1.5(C6 H4 Cl2)' _chemical_formula_sum 'C65 H51 Br Cl3 Fe5' _chemical_formula_weight 1297.57 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.0124(5) _cell_length_b 12.2354(3) _cell_length_c 40.4132(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.812(1) _cell_angle_gamma 90.00 _cell_volume 10353.4(4) _cell_formula_units_Z 8 _cell_measurement_temperature 155(2) _cell_measurement_reflns_used 5908 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 45.0 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.665 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5256 _exptl_absorpt_coefficient_mu 2.338 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.282 _exptl_absorpt_correction_T_max 0.672 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1990)' _exptl_special_details ; Residual electron density in the vicinity of the solvent molecules. ; _diffrn_ambient_temperature 155(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 SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number 0 _diffrn_reflns_number 22504 _diffrn_reflns_av_R_equivalents 0.0651 _diffrn_reflns_av_sigmaI/netI 0.0885 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_theta_min 3.53 _diffrn_reflns_theta_max 25.58 _diffrn_measured_fraction_theta_max 0.895 _diffrn_reflns_theta_full 24.40 _diffrn_measured_fraction_theta_full 0.980 _reflns_number_total 8713 _reflns_number_gt 6025 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART v5.052d (Bruker, 2001)' _computing_cell_refinement 'SAINT v5.04 (Bruker, 2001)' _computing_data_reduction 'SAINT v5.04 (Bruker, 2001)' _computing_structure_solution 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_molecular_graphics 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_publication_material 'SHELXTL v.6.10 (Sheldrick, 2000)' _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^)+(0.0558P)^2^+18.3919P] 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 8713 _refine_ls_number_parameters 656 _refine_ls_number_restraints 372 _refine_ls_R_factor_all 0.0905 _refine_ls_R_factor_gt 0.0529 _refine_ls_wR_factor_ref 0.1273 _refine_ls_wR_factor_gt 0.1129 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.299 _refine_diff_density_min -0.962 _refine_diff_density_rms 0.112 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 Br1 Br 0.54741(3) 0.41972(5) 0.560088(13) 0.02248(16) Uani 1 1 d . . . Fe1 Fe 0.65430(4) 0.64406(6) 0.539229(19) 0.0188(2) Uani 1 1 d . . . Fe2 Fe 0.41482(4) 0.86473(6) 0.534759(19) 0.0206(2) Uani 1 1 d . . . Fe3 Fe 0.53890(4) 0.79937(6) 0.680961(19) 0.0201(2) Uani 1 1 d . . . Fe4 Fe 0.30268(4) 0.51387(7) 0.617117(19) 0.0237(2) Uani 1 1 d . . . Fe5 Fe 0.53996(4) 0.25416(7) 0.63613(2) 0.0216(2) Uani 1 1 d . . . C1 C 0.5133(2) 0.5302(4) 0.58689(13) 0.0188(12) Uani 1 1 d U . . C2 C 0.5187(2) 0.6385(4) 0.57656(13) 0.0166(12) Uani 1 1 d U . . C3 C 0.4853(2) 0.7187(4) 0.59383(12) 0.0160(12) Uani 1 1 d U . . C4 C 0.4595(2) 0.6883(4) 0.62393(13) 0.0164(12) Uani 1 1 d U . . C5 C 0.4442(2) 0.5776(4) 0.62956(12) 0.0145(11) Uani 1 1 d U . . C6 C 0.4778(2) 0.4962(4) 0.61321(12) 0.0164(12) Uani 1 1 d U . . C7 C 0.5593(2) 0.6770(4) 0.55008(12) 0.0146(12) Uani 1 1 d U . . C8 C 0.5631(2) 0.6421(4) 0.51642(13) 0.0189(12) Uani 1 1 d U . . H8A H 0.5410 0.5771 0.5058 0.023 Uiso 1 1 calc R . . C9 C 0.6027(3) 0.7164(5) 0.50065(14) 0.0258(14) Uani 1 1 d U . . H9A H 0.6124 0.7134 0.4769 0.031 Uiso 1 1 calc R . . C10 C 0.6262(3) 0.7951(5) 0.52416(14) 0.0237(13) Uani 1 1 d U . . H10A H 0.6548 0.8581 0.5200 0.028 Uiso 1 1 calc R . . C11 C 0.6008(3) 0.7693(4) 0.55483(14) 0.0221(13) Uani 1 1 d U . . H11A H 0.6096 0.8105 0.5761 0.027 Uiso 1 1 calc R . . C12 C 0.7338(3) 0.6278(5) 0.57193(15) 0.0263(14) Uani 1 1 d U . . H12A H 0.7436 0.6712 0.5927 0.032 Uiso 1 1 calc R . . C13 C 0.7003(3) 0.5278(5) 0.56930(16) 0.0302(15) Uani 1 1 d U . . H13A H 0.6818 0.4884 0.5879 0.036 Uiso 1 1 calc R . . C14 C 0.6963(3) 0.4935(5) 0.53546(15) 0.0294(15) Uani 1 1 d U . . H14A H 0.6750 0.4256 0.5262 0.035 Uiso 1 1 calc R . . C15 C 0.7279(3) 0.5729(5) 0.51728(15) 0.0282(14) Uani 1 1 d U . . H15A H 0.7330 0.5708 0.4929 0.034 Uiso 1 1 calc R . . C16 C 0.7516(3) 0.6556(5) 0.53975(14) 0.0255(14) Uani 1 1 d U . . H16A H 0.7762 0.7219 0.5339 0.031 Uiso 1 1 calc R . . C17 C 0.4618(2) 0.8278(4) 0.58052(13) 0.0171(12) Uani 1 1 d U . . C18 C 0.4908(3) 0.9196(4) 0.56558(14) 0.0253(13) Uani 1 1 d U . . H18A H 0.5362 0.9241 0.5599 0.030 Uiso 1 1 calc R . . C19 C 0.4441(3) 1.0027(5) 0.56021(15) 0.0306(15) Uani 1 1 d U . . H19A H 0.4512 1.0756 0.5500 0.037 Uiso 1 1 calc R . . C20 C 0.3858(3) 0.9657(4) 0.57090(14) 0.0243(14) Uani 1 1 d U . . H20A H 0.3448 1.0076 0.5701 0.029 Uiso 1 1 calc R . . C21 C 0.3962(3) 0.8578(5) 0.58322(13) 0.0218(13) Uani 1 1 d U . . H21A H 0.3632 0.8103 0.5924 0.026 Uiso 1 1 calc R . . C22 C 0.4100(3) 0.7290(5) 0.50541(13) 0.0269(14) Uani 1 1 d U . . H22A H 0.4255 0.6544 0.5123 0.032 Uiso 1 1 calc R . . C23 C 0.4467(3) 0.8103(5) 0.49123(14) 0.0352(16) Uani 1 1 d U . . H23A H 0.4923 0.8036 0.4862 0.042 Uiso 1 1 calc R . . C24 C 0.4068(3) 0.9041(6) 0.48533(15) 0.0441(19) Uani 1 1 d U . . H24A H 0.4194 0.9749 0.4754 0.053 Uiso 1 1 calc R . . C25 C 0.3464(3) 0.8784(6) 0.49621(14) 0.0405(18) Uani 1 1 d U . . H25A H 0.3088 0.9288 0.4954 0.049 Uiso 1 1 calc R . . C26 C 0.3478(3) 0.7709(5) 0.50859(14) 0.0342(16) Uani 1 1 d U . . H26A H 0.3116 0.7312 0.5178 0.041 Uiso 1 1 calc R . . C27 C 0.4559(2) 0.7706(4) 0.65118(13) 0.0171(12) Uani 1 1 d U . . C28 C 0.4494(3) 0.7415(5) 0.68558(13) 0.0219(13) Uani 1 1 d U . . H28A H 0.4387 0.6672 0.6938 0.026 Uiso 1 1 calc R . . C29 C 0.4593(3) 0.8360(5) 0.70542(14) 0.0257(14) Uani 1 1 d U . . H29A H 0.4575 0.8399 0.7300 0.031 Uiso 1 1 calc R . . C30 C 0.4744(3) 0.9233(5) 0.68455(14) 0.0262(14) Uani 1 1 d U . . H30A H 0.4848 0.9997 0.6919 0.031 Uiso 1 1 calc R . . C31 C 0.4727(2) 0.8845(4) 0.65171(13) 0.0183(12) Uani 1 1 d U . . H31A H 0.4816 0.9291 0.6319 0.022 Uiso 1 1 calc R . . C32 C 0.6275(3) 0.8345(6) 0.66537(16) 0.0370(17) Uani 1 1 d U . . H32A H 0.6372 0.8917 0.6488 0.044 Uiso 1 1 calc R . . C33 C 0.6112(3) 0.7248(5) 0.65825(16) 0.0344(16) Uani 1 1 d U . . H33A H 0.6073 0.6906 0.6357 0.041 Uiso 1 1 calc R . . C34 C 0.6015(3) 0.6717(5) 0.68836(16) 0.0311(15) Uani 1 1 d U . . H34A H 0.5895 0.5931 0.6908 0.037 Uiso 1 1 calc R . . C35 C 0.6117(3) 0.7468(5) 0.71429(16) 0.0369(16) Uani 1 1 d U . . H35A H 0.6087 0.7317 0.7384 0.044 Uiso 1 1 calc R . . C36 C 0.6283(3) 0.8490(6) 0.69998(18) 0.0414(18) Uani 1 1 d U . . H36A H 0.6386 0.9184 0.7124 0.050 Uiso 1 1 calc R . . C37 C 0.3839(2) 0.5566(4) 0.64592(13) 0.0176(12) Uani 1 1 d U . . C38 C 0.3555(3) 0.4603(5) 0.65811(14) 0.0262(14) Uani 1 1 d U . . H38A H 0.3766 0.3872 0.6606 0.031 Uiso 1 1 calc R . . C39 C 0.2920(3) 0.4848(5) 0.66608(15) 0.0300(15) Uani 1 1 d U . . H39A H 0.2614 0.4318 0.6749 0.036 Uiso 1 1 calc R . . C40 C 0.2796(3) 0.5950(5) 0.65891(13) 0.0233(13) Uani 1 1 d U . . H40A H 0.2387 0.6344 0.6617 0.028 Uiso 1 1 calc R . . C41 C 0.3344(2) 0.6395(4) 0.64605(13) 0.0208(13) Uani 1 1 d U . . H41A H 0.3387 0.7166 0.6384 0.025 Uiso 1 1 calc R . . C42 C 0.3279(5) 0.4994(11) 0.5702(2) 0.088(3) Uani 1 1 d U . . H42A H 0.3712 0.5164 0.5631 0.105 Uiso 1 1 calc R . . C43 C 0.3093(4) 0.3997(9) 0.5811(2) 0.083(3) Uani 1 1 d U . . H43A H 0.3358 0.3317 0.5828 0.099 Uiso 1 1 calc R . . C44 C 0.2447(3) 0.4101(7) 0.5889(2) 0.058(2) Uani 1 1 d U . . H44A H 0.2181 0.3506 0.5976 0.070 Uiso 1 1 calc R . . C45 C 0.2252(3) 0.5160(6) 0.58272(16) 0.0440(18) Uani 1 1 d U . . H45A H 0.1822 0.5460 0.5866 0.053 Uiso 1 1 calc R . . C46 C 0.2765(5) 0.5774(8) 0.57115(18) 0.074(3) Uani 1 1 d U . . H46A H 0.2764 0.6559 0.5642 0.089 Uiso 1 1 calc R . . C47 C 0.4739(2) 0.3810(4) 0.62486(13) 0.0195(12) Uani 1 1 d U . . C48 C 0.4807(2) 0.3523(4) 0.65961(14) 0.0203(13) Uani 1 1 d U . . H48A H 0.4937 0.4031 0.6784 0.024 Uiso 1 1 calc R . . C49 C 0.4632(3) 0.2411(4) 0.66273(14) 0.0250(14) Uani 1 1 d U . . H49A H 0.4615 0.2001 0.6840 0.030 Uiso 1 1 calc R . . C50 C 0.4479(3) 0.1981(5) 0.63032(15) 0.0278(14) Uani 1 1 d U . . H50A H 0.4344 0.1213 0.6249 0.033 Uiso 1 1 calc R . . C51 C 0.4565(2) 0.2825(4) 0.60707(14) 0.0212(13) Uani 1 1 d U . . H51A H 0.4507 0.2750 0.5824 0.025 Uiso 1 1 calc R . . C52 C 0.6324(3) 0.2973(6) 0.62970(17) 0.0388(17) Uani 1 1 d U . . H52A H 0.6476 0.3710 0.6232 0.047 Uiso 1 1 calc R . . C53 C 0.6265(3) 0.2601(6) 0.66252(16) 0.0363(16) Uani 1 1 d U . . H53A H 0.6370 0.3033 0.6833 0.044 Uiso 1 1 calc R . . C54 C 0.6038(3) 0.1520(5) 0.66099(17) 0.0388(17) Uani 1 1 d U . . H54A H 0.5954 0.1050 0.6804 0.047 Uiso 1 1 calc R . . C55 C 0.5949(3) 0.1220(5) 0.62758(17) 0.0354(16) Uani 1 1 d U . . H55A H 0.5788 0.0496 0.6190 0.042 Uiso 1 1 calc R . . C56 C 0.6121(3) 0.2113(6) 0.60789(17) 0.0395(17) Uani 1 1 d U . . H56A H 0.6105 0.2130 0.5831 0.047 Uiso 1 1 calc R . . Cl1S Cl 0.73745(11) 0.55987(18) 0.75492(5) 0.0691(6) Uani 1 1 d . . . Cl2S Cl 0.76982(11) 0.33579(16) 0.72098(5) 0.0670(6) Uani 1 1 d . . . C1S C 0.7638(3) 0.5571(6) 0.71556(16) 0.0374(16) Uani 1 1 d U . . C2S C 0.7775(3) 0.4588(6) 0.70047(17) 0.0396(17) Uani 1 1 d U . . C3S C 0.8004(4) 0.4586(7) 0.6689(2) 0.058(2) Uani 1 1 d U . . H3S H 0.8112 0.3917 0.6588 0.070 Uiso 1 1 calc R . . C4S C 0.8070(4) 0.5545(7) 0.65304(19) 0.059(2) Uani 1 1 d U . . H4S H 0.8226 0.5532 0.6316 0.071 Uiso 1 1 calc R . . C5S C 0.7914(3) 0.6602(6) 0.66725(16) 0.0433(18) Uani 1 1 d U . . H5S H 0.7957 0.7275 0.6560 0.052 Uiso 1 1 calc R . . C6S C 0.7700(3) 0.6532(6) 0.69836(18) 0.0479(19) Uani 1 1 d U . . H6S H 0.7588 0.7193 0.7088 0.058 Uiso 1 1 calc R . . Cl1T Cl 0.4427(4) 0.1425(4) 0.75019(14) 0.084(2) Uani 0.50 1 d P A -1 Cl2T Cl 0.5878(3) 0.2072(7) 0.75165(15) 0.116(3) Uani 0.50 1 d P A -1 C1T C 0.4683(5) 0.2787(5) 0.7496(4) 0.0488(14) Uiso 0.50 1 d PG A -1 C2T C 0.5326(5) 0.3061(6) 0.7505(4) 0.0488(14) Uiso 0.50 1 d PG A -1 C3T C 0.5509(4) 0.4152(7) 0.7498(3) 0.0488(14) Uiso 0.50 1 d PG A -1 H3T H 0.5949 0.4338 0.7504 0.059 Uiso 0.50 1 calc PR A -1 C4T C 0.5048(4) 0.4970(5) 0.7483(4) 0.0488(14) Uiso 0.50 1 d PG A -1 H4T H 0.5173 0.5715 0.7478 0.059 Uiso 0.50 1 calc PR A -1 C5T C 0.4405(4) 0.4697(6) 0.7474(3) 0.0488(14) Uiso 0.50 1 d PG A -1 H5T H 0.4090 0.5256 0.7464 0.059 Uiso 0.50 1 calc PR A -1 C6T C 0.4222(4) 0.3605(7) 0.7481(3) 0.0488(14) Uiso 0.50 1 d PG A -1 H6T H 0.3783 0.3419 0.7475 0.059 Uiso 0.50 1 calc PR A -1 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 Br1 0.0246(3) 0.0220(3) 0.0219(3) -0.0037(2) 0.0082(2) 0.0063(2) Fe1 0.0134(4) 0.0228(5) 0.0208(4) -0.0002(4) 0.0045(3) 0.0055(3) Fe2 0.0250(5) 0.0214(5) 0.0161(4) 0.0032(3) 0.0054(3) 0.0109(4) Fe3 0.0167(4) 0.0232(5) 0.0199(4) -0.0021(4) -0.0024(3) 0.0009(4) Fe4 0.0146(4) 0.0344(5) 0.0224(5) -0.0113(4) 0.0030(3) -0.0028(4) Fe5 0.0171(4) 0.0226(5) 0.0255(5) 0.0016(4) 0.0034(3) 0.0060(4) C1 0.017(3) 0.019(3) 0.020(3) -0.009(2) 0.000(2) 0.005(2) C2 0.012(3) 0.020(3) 0.019(3) -0.001(2) 0.003(2) 0.004(2) C3 0.011(3) 0.020(3) 0.017(3) -0.005(2) 0.000(2) -0.003(2) C4 0.011(3) 0.016(3) 0.022(3) -0.003(2) 0.000(2) 0.002(2) C5 0.012(3) 0.019(3) 0.011(3) -0.002(2) -0.006(2) 0.001(2) C6 0.016(3) 0.018(3) 0.016(3) 0.001(2) 0.002(2) 0.001(2) C7 0.015(3) 0.015(3) 0.014(3) -0.004(2) 0.004(2) 0.007(2) C8 0.013(3) 0.026(3) 0.018(3) -0.001(2) 0.004(2) 0.007(2) C9 0.019(3) 0.037(4) 0.021(3) 0.003(3) 0.004(2) 0.010(3) C10 0.014(3) 0.021(3) 0.037(3) 0.005(3) 0.006(3) 0.006(2) C11 0.021(3) 0.023(3) 0.023(3) 0.005(2) 0.007(2) 0.008(2) C12 0.021(3) 0.027(3) 0.029(3) -0.003(3) -0.005(3) 0.010(3) C13 0.023(3) 0.028(3) 0.040(4) 0.012(3) 0.003(3) 0.011(3) C14 0.021(3) 0.025(3) 0.042(4) -0.002(3) 0.002(3) 0.011(3) C15 0.020(3) 0.036(4) 0.030(3) -0.008(3) 0.006(3) 0.009(3) C16 0.015(3) 0.026(3) 0.036(3) 0.003(3) 0.005(3) 0.007(2) C17 0.019(3) 0.018(3) 0.014(3) -0.003(2) 0.002(2) 0.006(2) C18 0.027(3) 0.012(3) 0.038(3) 0.001(3) 0.007(3) 0.004(2) C19 0.039(4) 0.017(3) 0.036(4) -0.003(3) 0.007(3) 0.001(3) C20 0.024(3) 0.024(3) 0.025(3) -0.005(3) 0.006(3) 0.011(3) C21 0.019(3) 0.029(3) 0.018(3) -0.003(2) 0.002(2) 0.008(2) C22 0.029(3) 0.034(4) 0.016(3) -0.007(3) -0.004(2) 0.015(3) C23 0.038(4) 0.048(4) 0.021(3) 0.008(3) 0.011(3) 0.024(3) C24 0.065(5) 0.048(4) 0.021(3) 0.015(3) 0.017(3) 0.031(4) C25 0.043(4) 0.061(4) 0.017(3) 0.001(3) -0.001(3) 0.035(3) C26 0.032(4) 0.049(4) 0.021(3) -0.009(3) -0.005(3) 0.011(3) C27 0.014(3) 0.017(3) 0.021(3) -0.003(2) 0.005(2) 0.002(2) C28 0.022(3) 0.025(3) 0.019(3) 0.000(2) 0.002(2) -0.001(2) C29 0.024(3) 0.035(4) 0.019(3) -0.007(3) 0.003(2) 0.000(3) C30 0.028(3) 0.025(3) 0.025(3) -0.011(3) -0.003(3) 0.002(3) C31 0.019(3) 0.018(3) 0.017(3) -0.001(2) -0.001(2) 0.001(2) C32 0.016(3) 0.052(4) 0.043(4) 0.015(3) 0.001(3) -0.001(3) C33 0.017(3) 0.051(4) 0.034(4) -0.004(3) -0.001(3) 0.013(3) C34 0.022(3) 0.027(3) 0.045(4) 0.005(3) 0.001(3) 0.004(3) C35 0.032(4) 0.046(4) 0.030(3) -0.006(3) -0.010(3) 0.012(3) C36 0.022(3) 0.038(4) 0.061(5) -0.011(3) -0.014(3) 0.002(3) C37 0.016(3) 0.021(3) 0.016(3) -0.005(2) 0.002(2) 0.000(2) C38 0.018(3) 0.027(3) 0.036(3) 0.009(3) 0.009(3) 0.005(3) C39 0.022(3) 0.035(4) 0.035(3) 0.008(3) 0.014(3) 0.004(3) C40 0.014(3) 0.035(3) 0.022(3) -0.007(3) 0.004(2) 0.003(2) C41 0.019(3) 0.017(3) 0.026(3) -0.003(2) 0.001(2) 0.003(2) C42 0.060(5) 0.172(8) 0.030(4) -0.035(5) 0.004(4) -0.016(6) C43 0.049(5) 0.116(7) 0.079(6) -0.070(5) -0.021(4) 0.032(5) C44 0.035(4) 0.059(5) 0.078(5) -0.043(4) -0.016(4) 0.004(4) C45 0.030(4) 0.063(5) 0.037(4) -0.027(3) -0.009(3) 0.009(3) C46 0.096(6) 0.098(6) 0.025(4) 0.006(4) -0.022(4) -0.017(5) C47 0.013(3) 0.021(3) 0.025(3) -0.004(2) 0.007(2) 0.000(2) C48 0.018(3) 0.020(3) 0.023(3) 0.002(2) 0.004(2) 0.003(2) C49 0.024(3) 0.022(3) 0.030(3) 0.006(3) 0.008(3) 0.004(3) C50 0.024(3) 0.023(3) 0.036(3) -0.006(3) 0.002(3) 0.001(3) C51 0.020(3) 0.022(3) 0.021(3) -0.004(2) 0.002(2) 0.004(2) C52 0.020(3) 0.042(4) 0.055(4) 0.015(3) 0.008(3) 0.005(3) C53 0.022(3) 0.053(4) 0.033(4) 0.007(3) -0.001(3) 0.013(3) C54 0.029(3) 0.040(4) 0.048(4) 0.021(3) 0.006(3) 0.012(3) C55 0.029(3) 0.027(3) 0.052(4) 0.006(3) 0.010(3) 0.013(3) C56 0.033(4) 0.051(4) 0.036(4) 0.006(3) 0.012(3) 0.020(3) Cl1S 0.0904(17) 0.0793(15) 0.0405(12) 0.0085(10) 0.0218(11) 0.0263(13) Cl2S 0.0832(16) 0.0482(12) 0.0644(14) 0.0092(10) -0.0255(12) -0.0010(11) C1S 0.032(4) 0.050(4) 0.030(3) 0.003(3) 0.002(3) 0.003(3) C2S 0.032(4) 0.049(4) 0.037(4) -0.010(3) -0.004(3) 0.007(3) C3S 0.048(4) 0.050(5) 0.074(5) -0.007(4) -0.009(4) 0.011(4) C4S 0.042(4) 0.094(6) 0.042(4) 0.007(4) 0.005(3) 0.005(4) C5S 0.028(4) 0.069(5) 0.034(4) 0.007(3) 0.004(3) -0.004(3) C6S 0.043(4) 0.052(4) 0.048(4) -0.002(4) -0.003(3) 0.008(3) Cl1T 0.158(6) 0.055(3) 0.040(3) 0.004(2) 0.021(3) 0.001(3) Cl2T 0.101(5) 0.196(8) 0.054(3) 0.040(5) 0.028(3) 0.099(5) _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. Centroids of the cyclopentadienyl rings: C7--C11 = C100: 0.5904 0.7200 0.5292 C12--C16 = C101: 0.7220 0.5755 0.5467 C17--C21 = C102: 0.4357 0.9147 0.5721 C22--C26 = C103: 0.3915 0.8185 0.4974 C27--C31 = C104: 0.4623 0.8312 0.6757 C32--C36 = C105: 0.6160 0.7654 0.6853 C37--C41 = C106: 0.3291 0.5472 0.6550 C42--C46 = C107: 0.2767 0.4805 0.5788 C47--C51 = C108: 0.4644 0.2910 0.6369 C52--C57 = C109: 0.6140 0.2085 0.6377 Fe---centroid distances: Fe1 C100 1.655 Fe1 C101 1.656 Fe2 C102 1.652 Fe2 C103 1.650 Fe3 C104 1.651 Fe3 C105 1.669 Fe4 C106 1.636 Fe4 C107 1.649 Fe5 C108 1.652 Fe5 C109 1.649 Centroid---Fe---centroid angles: C101 Fe1 C100 174.5 C103 Fe2 C102 177.6 C104 Fe3 C105 178.4 C106 Fe4 C107 179.4 C108 Fe5 C109 174.9 Centroid---C(quat)---C(arom) angles: C100 C7 C2 173.1 C102 C17 C3 171.5 C104 C27 C4 169.3 C106 C37 C5 169.6 C108 C47 C6 172.0 Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 16.3879 (0.0400) x + 0.9693 (0.0374) y + 22.3581 (0.1017) z = 22.0122 (0.0466) * 0.0408 (0.0056) C1 * -0.0021 (0.0055) C2 * -0.0886 (0.0054) C3 * 0.1417 (0.0054) C4 * -0.1016 (0.0053) C5 * 0.0099 (0.0054) C6 Rms deviation of fitted atoms = 0.0817 15.9321 (0.0553) x - 7.2338 (0.0401) y + 8.4989 (0.1630) z = 8.6972 (0.0987) Angle to C1--C6 plane (with approximate esd) = 44.3(3) * -0.0131 (0.0050) C7 * 0.0124 (0.0051) C8 * -0.0069 (0.0053) C9 * -0.0013 (0.0053) C10 * 0.0089 (0.0051) C11 Rms deviation of fitted atoms = 0.0095 3.7332 (0.0940) x + 4.6919 (0.0487) y + 35.8951 (0.0840) z = 26.4458 (0.0135) Angle to C1--C6 plane (with approximate esd) = 43.0(4) * -0.0027 (0.0053) C17 * 0.0011 (0.0057) C18 * 0.0009 (0.0058) C19 * -0.0026 (0.0056) C20 * 0.0033 (0.0053) C21 Rms deviation of fitted atoms = 0.0023 20.2826 (0.0241) x - 2.8034 (0.0514) y + 1.7838 (0.1716) z = 8.2504 (0.1204) Angle to C1--C6 plane (with approximate esd) = 35.7(3) * 0.0001 (0.0051) C27 * -0.0035 (0.0054) C28 * 0.0056 (0.0057) C29 * -0.0055 (0.0056) C30 * 0.0033 (0.0053) C31 Rms deviation of fitted atoms = 0.0041 5.6497 (0.0875) x + 3.1580 (0.0549) y + 36.4577 (0.0786) z = 27.4708 (0.0127) Angle to previous plane (with approximate esd) = 36.3(4) * 0.0005 (0.0054) C37 * -0.0066 (0.0059) C38 * 0.0102 (0.0060) C39 * -0.0098 (0.0057) C40 * 0.0057 (0.0054) C41 Rms deviation of fitted atoms = 0.0074 20.3368 (0.0224) x - 3.0054 (0.0504) y - 5.4630 (0.1733) z = 5.0956 (0.1142) Angle to previous plane (with approximate esd) = 45.4(3) * -0.0170 (0.0051) C47 * 0.0134 (0.0052) C48 * -0.0043 (0.0054) C49 * -0.0065 (0.0055) C50 * 0.0145 (0.0053) C51 Rms deviation of fitted atoms = 0.0122 ; 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 Br1 C1 1.908(5) . ? Fe1 C10 2.019(5) . ? Fe1 C9 2.027(6) . ? Fe1 C11 2.031(5) . ? Fe1 C15 2.041(5) . ? Fe1 C16 2.048(5) . ? Fe1 C12 2.051(5) . ? Fe1 C14 2.054(6) . ? Fe1 C8 2.056(5) . ? Fe1 C13 2.058(6) . ? Fe1 C7 2.118(5) . ? Fe2 C21 2.031(5) . ? Fe2 C25 2.036(6) . ? Fe2 C22 2.039(6) . ? Fe2 C26 2.043(6) . ? Fe2 C19 2.044(6) . ? Fe2 C23 2.045(6) . ? Fe2 C20 2.045(5) . ? Fe2 C24 2.048(6) . ? Fe2 C18 2.054(6) . ? Fe2 C17 2.072(5) . ? Fe3 C28 2.032(6) . ? Fe3 C31 2.035(5) . ? Fe3 C30 2.047(6) . ? Fe3 C34 2.048(6) . ? Fe3 C33 2.054(6) . ? Fe3 C35 2.055(6) . ? Fe3 C32 2.060(6) . ? Fe3 C36 2.061(6) . ? Fe3 C29 2.062(6) . ? Fe3 C27 2.064(5) . ? Fe4 C41 2.011(5) . ? Fe4 C42 2.017(8) . ? Fe4 C38 2.024(6) . ? Fe4 C43 2.031(8) . ? Fe4 C44 2.040(7) . ? Fe4 C39 2.041(6) . ? Fe4 C46 2.046(8) . ? Fe4 C45 2.050(6) . ? Fe4 C37 2.051(5) . ? Fe4 C40 2.052(5) . ? Fe5 C49 2.019(6) . ? Fe5 C48 2.022(5) . ? Fe5 C53 2.031(6) . ? Fe5 C55 2.034(6) . ? Fe5 C54 2.036(6) . ? Fe5 C56 2.041(6) . ? Fe5 C50 2.047(6) . ? Fe5 C52 2.050(6) . ? Fe5 C51 2.056(5) . ? Fe5 C47 2.107(5) . ? C1 C2 1.398(7) . ? C1 C6 1.413(7) . ? C2 C3 1.422(7) . ? C2 C7 1.500(7) . ? C3 C4 1.422(7) . ? C3 C17 1.506(7) . ? C4 C5 1.415(7) . ? C4 C27 1.499(7) . ? C5 C6 1.416(7) . ? C5 C37 1.500(7) . ? C6 C47 1.490(7) . ? C7 C11 1.430(7) . ? C7 C8 1.434(7) . ? C8 C9 1.419(8) . ? C8 H8A 1.0000 . ? C9 C10 1.413(8) . ? C9 H9A 1.0000 . ? C10 C11 1.425(7) . ? C10 H10A 1.0000 . ? C11 H11A 1.0000 . ? C12 C13 1.412(8) . ? C12 C16 1.424(8) . ? C12 H12A 1.0000 . ? C13 C14 1.426(8) . ? C13 H13A 1.0000 . ? C14 C15 1.416(8) . ? C14 H14A 1.0000 . ? C15 C16 1.422(8) . ? C15 H15A 1.0000 . ? C16 H16A 1.0000 . ? C17 C18 1.435(7) . ? C17 C21 1.440(7) . ? C18 C19 1.417(8) . ? C18 H18A 1.0000 . ? C19 C20 1.408(8) . ? C19 H19A 1.0000 . ? C20 C21 1.422(7) . ? C20 H20A 1.0000 . ? C21 H21A 1.0000 . ? C22 C23 1.409(9) . ? C22 C26 1.421(8) . ? C22 H22A 1.0000 . ? C23 C24 1.428(8) . ? C23 H23A 1.0000 . ? C24 C25 1.413(9) . ? C24 H24A 1.0000 . ? C25 C26 1.408(9) . ? C25 H25A 1.0000 . ? C26 H26A 1.0000 . ? C27 C31 1.437(7) . ? C27 C28 1.453(7) . ? C28 C29 1.413(7) . ? C28 H28A 1.0000 . ? C29 C30 1.413(8) . ? C29 H29A 1.0000 . ? C30 C31 1.407(7) . ? C30 H30A 1.0000 . ? C31 H31A 1.0000 . ? C32 C36 1.408(9) . ? C32 C33 1.409(9) . ? C32 H32A 1.0000 . ? C33 C34 1.410(8) . ? C33 H33A 1.0000 . ? C34 C35 1.397(8) . ? C34 H34A 1.0000 . ? C35 C36 1.433(9) . ? C35 H35A 1.0000 . ? C36 H36A 1.0000 . ? C37 C38 1.426(7) . ? C37 C41 1.453(7) . ? C38 C39 1.430(8) . ? C38 H38A 1.0000 . ? C39 C40 1.398(8) . ? C39 H39A 1.0000 . ? C40 C41 1.412(7) . ? C40 H40A 1.0000 . ? C41 H41A 1.0000 . ? C42 C43 1.365(13) . ? C42 C46 1.444(13) . ? C42 H42A 1.0000 . ? C43 C44 1.426(11) . ? C43 H43A 1.0000 . ? C44 C45 1.375(10) . ? C44 H44A 1.0000 . ? C45 C46 1.425(11) . ? C45 H45A 1.0000 . ? C46 H46A 1.0000 . ? C47 C51 1.434(7) . ? C47 C48 1.443(7) . ? C48 C49 1.419(7) . ? C48 H48A 1.0000 . ? C49 C50 1.423(8) . ? C49 H49A 1.0000 . ? C50 C51 1.419(8) . ? C50 H50A 1.0000 . ? C51 H51A 1.0000 . ? C52 C56 1.415(9) . ? C52 C53 1.417(9) . ? C52 H52A 1.0000 . ? C53 C54 1.405(9) . ? C53 H53A 1.0000 . ? C54 C55 1.396(9) . ? C54 H54A 1.0000 . ? C55 C56 1.416(9) . ? C55 H55A 1.0000 . ? C56 H56A 1.0000 . ? Cl1S C1S 1.728(7) . ? Cl2S C2S 1.732(7) . ? C1S C6S 1.378(9) . ? C1S C2S 1.390(9) . ? C2S C3S 1.400(10) . ? C3S C4S 1.350(10) . ? C3S H3S 0.9500 . ? C4S C5S 1.464(10) . ? C4S H4S 0.9500 . ? C5S C6S 1.373(9) . ? C5S H5S 0.9500 . ? C6S H6S 0.9500 . ? Cl1T C1T 1.752(8) . ? Cl2T C2T 1.674(9) . ? C1T C2T 1.3900 . ? C1T C6T 1.3900 . ? C2T C3T 1.3900 . ? C3T C4T 1.3900 . ? C3T H3T 0.9500 . ? C4T C5T 1.3900 . ? C4T H4T 0.9500 . ? C5T C6T 1.3900 . ? C5T H5T 0.9500 . ? C6T H6T 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 C10 Fe1 C9 40.9(2) . . ? C10 Fe1 C11 41.2(2) . . ? C9 Fe1 C11 68.6(2) . . ? C10 Fe1 C15 118.2(2) . . ? C9 Fe1 C15 103.2(2) . . ? C11 Fe1 C15 156.3(2) . . ? C10 Fe1 C16 101.9(2) . . ? C9 Fe1 C16 116.6(2) . . ? C11 Fe1 C16 121.5(2) . . ? C15 Fe1 C16 40.7(2) . . ? C10 Fe1 C12 119.0(2) . . ? C9 Fe1 C12 153.2(2) . . ? C11 Fe1 C12 108.3(2) . . ? C15 Fe1 C12 68.5(2) . . ? C16 Fe1 C12 40.7(2) . . ? C10 Fe1 C14 156.3(2) . . ? C9 Fe1 C14 122.7(2) . . ? C11 Fe1 C14 162.2(2) . . ? C15 Fe1 C14 40.5(2) . . ? C16 Fe1 C14 68.1(2) . . ? C12 Fe1 C14 68.2(2) . . ? C10 Fe1 C8 68.8(2) . . ? C9 Fe1 C8 40.7(2) . . ? C11 Fe1 C8 68.2(2) . . ? C15 Fe1 C8 120.8(2) . . ? C16 Fe1 C8 153.9(2) . . ? C12 Fe1 C8 165.0(2) . . ? C14 Fe1 C8 110.3(2) . . ? C10 Fe1 C13 157.2(2) . . ? C9 Fe1 C13 161.9(2) . . ? C11 Fe1 C13 125.6(2) . . ? C15 Fe1 C13 68.1(2) . . ? C16 Fe1 C13 67.8(2) . . ? C12 Fe1 C13 40.2(2) . . ? C14 Fe1 C13 40.6(2) . . ? C8 Fe1 C13 129.1(2) . . ? C10 Fe1 C7 68.4(2) . . ? C9 Fe1 C7 67.9(2) . . ? C11 Fe1 C7 40.2(2) . . ? C15 Fe1 C7 158.8(2) . . ? C16 Fe1 C7 160.4(2) . . ? C12 Fe1 C7 128.0(2) . . ? C14 Fe1 C7 127.2(2) . . ? C8 Fe1 C7 40.17(19) . . ? C13 Fe1 C7 114.4(2) . . ? C21 Fe2 C25 124.1(2) . . ? C21 Fe2 C22 121.5(2) . . ? C25 Fe2 C22 68.0(2) . . ? C21 Fe2 C26 107.2(2) . . ? C25 Fe2 C26 40.4(3) . . ? C22 Fe2 C26 40.8(2) . . ? C21 Fe2 C19 67.9(2) . . ? C25 Fe2 C19 118.7(3) . . ? C22 Fe2 C19 164.5(2) . . ? C26 Fe2 C19 152.9(2) . . ? C21 Fe2 C23 156.8(2) . . ? C25 Fe2 C23 68.3(2) . . ? C22 Fe2 C23 40.4(2) . . ? C26 Fe2 C23 68.5(3) . . ? C19 Fe2 C23 126.5(3) . . ? C21 Fe2 C20 40.8(2) . . ? C25 Fe2 C20 105.2(2) . . ? C22 Fe2 C20 154.8(2) . . ? C26 Fe2 C20 118.4(2) . . ? C19 Fe2 C20 40.3(2) . . ? C23 Fe2 C20 161.8(2) . . ? C21 Fe2 C24 160.7(2) . . ? C25 Fe2 C24 40.5(3) . . ? C22 Fe2 C24 68.2(3) . . ? C26 Fe2 C24 68.3(3) . . ? C19 Fe2 C24 107.1(3) . . ? C23 Fe2 C24 40.8(2) . . ? C20 Fe2 C24 123.3(2) . . ? C21 Fe2 C18 68.4(2) . . ? C25 Fe2 C18 154.2(3) . . ? C22 Fe2 C18 128.1(2) . . ? C26 Fe2 C18 164.8(2) . . ? C19 Fe2 C18 40.5(2) . . ? C23 Fe2 C18 109.5(3) . . ? C20 Fe2 C18 68.5(2) . . ? C24 Fe2 C18 120.7(3) . . ? C21 Fe2 C17 41.1(2) . . ? C25 Fe2 C17 162.5(3) . . ? C22 Fe2 C17 109.8(2) . . ? C26 Fe2 C17 126.6(2) . . ? C19 Fe2 C17 68.3(2) . . ? C23 Fe2 C17 122.1(2) . . ? C20 Fe2 C17 69.1(2) . . ? C24 Fe2 C17 156.3(3) . . ? C18 Fe2 C17 40.7(2) . . ? C28 Fe3 C31 68.8(2) . . ? C28 Fe3 C30 68.2(2) . . ? C31 Fe3 C30 40.3(2) . . ? C28 Fe3 C34 108.0(2) . . ? C31 Fe3 C34 151.0(2) . . ? C30 Fe3 C34 167.3(2) . . ? C28 Fe3 C33 127.7(2) . . ? C31 Fe3 C33 117.6(2) . . ? C30 Fe3 C33 151.6(3) . . ? C34 Fe3 C33 40.2(2) . . ? C28 Fe3 C35 118.3(3) . . ? C31 Fe3 C35 167.4(2) . . ? C30 Fe3 C35 130.3(2) . . ? C34 Fe3 C35 39.8(2) . . ? C33 Fe3 C35 67.4(2) . . ? C28 Fe3 C32 165.4(2) . . ? C31 Fe3 C32 107.9(2) . . ? C30 Fe3 C32 119.2(3) . . ? C34 Fe3 C32 67.6(3) . . ? C33 Fe3 C32 40.0(2) . . ? C35 Fe3 C32 67.9(3) . . ? C28 Fe3 C36 152.9(3) . . ? C31 Fe3 C36 128.6(2) . . ? C30 Fe3 C36 110.1(2) . . ? C34 Fe3 C36 67.4(3) . . ? C33 Fe3 C36 67.2(3) . . ? C35 Fe3 C36 40.8(3) . . ? C32 Fe3 C36 40.0(3) . . ? C28 Fe3 C29 40.4(2) . . ? C31 Fe3 C29 68.0(2) . . ? C30 Fe3 C29 40.2(2) . . ? C34 Fe3 C29 129.2(2) . . ? C33 Fe3 C29 166.2(3) . . ? C35 Fe3 C29 110.1(2) . . ? C32 Fe3 C29 153.0(3) . . ? C36 Fe3 C29 120.5(3) . . ? C28 Fe3 C27 41.5(2) . . ? C31 Fe3 C27 41.0(2) . . ? C30 Fe3 C27 68.6(2) . . ? C34 Fe3 C27 117.1(2) . . ? C33 Fe3 C27 106.5(2) . . ? C35 Fe3 C27 151.0(2) . . ? C32 Fe3 C27 126.7(2) . . ? C36 Fe3 C27 165.2(3) . . ? C29 Fe3 C27 68.7(2) . . ? C41 Fe4 C42 120.8(4) . . ? C41 Fe4 C38 68.9(2) . . ? C42 Fe4 C38 124.8(4) . . ? C41 Fe4 C43 154.6(3) . . ? C42 Fe4 C43 39.4(4) . . ? C38 Fe4 C43 107.3(3) . . ? C41 Fe4 C44 162.5(2) . . ? C42 Fe4 C44 67.2(4) . . ? C38 Fe4 C44 121.1(3) . . ? C43 Fe4 C44 41.0(3) . . ? C41 Fe4 C39 68.1(2) . . ? C42 Fe4 C39 162.6(4) . . ? C38 Fe4 C39 41.2(2) . . ? C43 Fe4 C39 126.5(4) . . ? C44 Fe4 C39 108.9(3) . . ? C41 Fe4 C46 106.8(3) . . ? C42 Fe4 C46 41.6(4) . . ? C38 Fe4 C46 162.4(3) . . ? C43 Fe4 C46 68.9(4) . . ? C44 Fe4 C46 68.1(4) . . ? C39 Fe4 C46 154.6(4) . . ? C41 Fe4 C45 126.2(3) . . ? C42 Fe4 C45 67.7(3) . . ? C38 Fe4 C45 155.3(3) . . ? C43 Fe4 C45 67.8(3) . . ? C44 Fe4 C45 39.3(3) . . ? C39 Fe4 C45 120.9(3) . . ? C46 Fe4 C45 40.7(3) . . ? C41 Fe4 C37 41.9(2) . . ? C42 Fe4 C37 106.5(3) . . ? C38 Fe4 C37 41.0(2) . . ? C43 Fe4 C37 118.6(3) . . ? C44 Fe4 C37 154.8(3) . . ? C39 Fe4 C37 69.4(2) . . ? C46 Fe4 C37 124.5(3) . . ? C45 Fe4 C37 163.1(3) . . ? C41 Fe4 C40 40.7(2) . . ? C42 Fe4 C40 156.1(4) . . ? C38 Fe4 C40 68.5(2) . . ? C43 Fe4 C40 163.3(4) . . ? C44 Fe4 C40 126.1(3) . . ? C39 Fe4 C40 39.9(2) . . ? C46 Fe4 C40 120.0(3) . . ? C45 Fe4 C40 108.8(2) . . ? C37 Fe4 C40 69.7(2) . . ? C49 Fe5 C48 41.1(2) . . ? C49 Fe5 C53 116.3(2) . . ? C48 Fe5 C53 106.9(2) . . ? C49 Fe5 C55 121.2(2) . . ? C48 Fe5 C55 158.8(2) . . ? C53 Fe5 C55 67.7(3) . . ? C49 Fe5 C54 102.2(2) . . ? C48 Fe5 C54 122.6(3) . . ? C53 Fe5 C54 40.4(3) . . ? C55 Fe5 C54 40.1(3) . . ? C49 Fe5 C56 160.3(3) . . ? C48 Fe5 C56 158.5(3) . . ? C53 Fe5 C56 68.2(3) . . ? C55 Fe5 C56 40.7(2) . . ? C54 Fe5 C56 68.2(3) . . ? C49 Fe5 C50 41.0(2) . . ? C48 Fe5 C50 68.9(2) . . ? C53 Fe5 C50 150.2(3) . . ? C55 Fe5 C50 105.0(3) . . ? C54 Fe5 C50 115.3(3) . . ? C56 Fe5 C50 126.1(3) . . ? C49 Fe5 C52 153.6(3) . . ? C48 Fe5 C52 122.2(3) . . ? C53 Fe5 C52 40.6(2) . . ? C55 Fe5 C52 68.0(3) . . ? C54 Fe5 C52 68.2(3) . . ? C56 Fe5 C52 40.5(3) . . ? C50 Fe5 C52 165.4(3) . . ? C49 Fe5 C51 68.7(2) . . ? C48 Fe5 C51 68.8(2) . . ? C53 Fe5 C51 167.7(2) . . ? C55 Fe5 C51 120.4(2) . . ? C54 Fe5 C51 151.7(3) . . ? C56 Fe5 C51 111.2(2) . . ? C50 Fe5 C51 40.5(2) . . ? C52 Fe5 C51 131.0(2) . . ? C49 Fe5 C47 68.4(2) . . ? C48 Fe5 C47 40.8(2) . . ? C53 Fe5 C47 129.2(2) . . ? C55 Fe5 C47 157.3(2) . . ? C54 Fe5 C47 162.5(3) . . ? C56 Fe5 C47 125.1(2) . . ? C50 Fe5 C47 67.8(2) . . ? C52 Fe5 C47 113.4(2) . . ? C51 Fe5 C47 40.3(2) . . ? C2 C1 C6 124.4(5) . . ? C2 C1 Br1 117.3(4) . . ? C6 C1 Br1 117.8(4) . . ? C1 C2 C3 116.9(5) . . ? C1 C2 C7 125.2(4) . . ? C3 C2 C7 117.9(5) . . ? C4 C3 C2 118.6(5) . . ? C4 C3 C17 113.6(4) . . ? C2 C3 C17 126.6(5) . . ? C5 C4 C3 119.8(5) . . ? C5 C4 C27 119.9(5) . . ? C3 C4 C27 119.9(5) . . ? C4 C5 C6 118.0(5) . . ? C4 C5 C37 116.6(4) . . ? C6 C5 C37 123.9(5) . . ? C1 C6 C5 117.4(5) . . ? C1 C6 C47 124.3(5) . . ? C5 C6 C47 118.4(4) . . ? C11 C7 C8 106.3(5) . . ? C11 C7 C2 122.0(5) . . ? C8 C7 C2 131.5(5) . . ? C11 C7 Fe1 66.6(3) . . ? C8 C7 Fe1 67.6(3) . . ? C2 C7 Fe1 133.7(4) . . ? C9 C8 C7 108.4(5) . . ? C9 C8 Fe1 68.6(3) . . ? C7 C8 Fe1 72.2(3) . . ? C9 C8 H8A 125.8 . . ? C7 C8 H8A 125.8 . . ? Fe1 C8 H8A 125.8 . . ? C10 C9 C8 108.7(5) . . ? C10 C9 Fe1 69.2(3) . . ? C8 C9 Fe1 70.7(3) . . ? C10 C9 H9A 125.7 . . ? C8 C9 H9A 125.7 . . ? Fe1 C9 H9A 125.7 . . ? C9 C10 C11 107.4(5) . . ? C9 C10 Fe1 69.9(3) . . ? C11 C10 Fe1 69.9(3) . . ? C9 C10 H10A 126.3 . . ? C11 C10 H10A 126.3 . . ? Fe1 C10 H10A 126.3 . . ? C10 C11 C7 109.1(5) . . ? C10 C11 Fe1 68.9(3) . . ? C7 C11 Fe1 73.1(3) . . ? C10 C11 H11A 125.4 . . ? C7 C11 H11A 125.4 . . ? Fe1 C11 H11A 125.4 . . ? C13 C12 C16 107.8(5) . . ? C13 C12 Fe1 70.2(3) . . ? C16 C12 Fe1 69.6(3) . . ? C13 C12 H12A 126.1 . . ? C16 C12 H12A 126.1 . . ? Fe1 C12 H12A 126.1 . . ? C12 C13 C14 108.4(5) . . ? C12 C13 Fe1 69.6(3) . . ? C14 C13 Fe1 69.6(3) . . ? C12 C13 H13A 125.8 . . ? C14 C13 H13A 125.8 . . ? Fe1 C13 H13A 125.8 . . ? C15 C14 C13 107.7(5) . . ? C15 C14 Fe1 69.3(3) . . ? C13 C14 Fe1 69.9(3) . . ? C15 C14 H14A 126.2 . . ? C13 C14 H14A 126.2 . . ? Fe1 C14 H14A 126.2 . . ? C14 C15 C16 108.1(5) . . ? C14 C15 Fe1 70.3(3) . . ? C16 C15 Fe1 69.9(3) . . ? C14 C15 H15A 125.9 . . ? C16 C15 H15A 125.9 . . ? Fe1 C15 H15A 125.9 . . ? C15 C16 C12 108.0(5) . . ? C15 C16 Fe1 69.4(3) . . ? C12 C16 Fe1 69.8(3) . . ? C15 C16 H16A 126.0 . . ? C12 C16 H16A 126.0 . . ? Fe1 C16 H16A 126.0 . . ? C18 C17 C21 106.0(5) . . ? C18 C17 C3 134.9(5) . . ? C21 C17 C3 119.1(5) . . ? C18 C17 Fe2 69.0(3) . . ? C21 C17 Fe2 67.9(3) . . ? C3 C17 Fe2 129.0(4) . . ? C19 C18 C17 108.2(5) . . ? C19 C18 Fe2 69.4(3) . . ? C17 C18 Fe2 70.3(3) . . ? C19 C18 H18A 125.9 . . ? C17 C18 H18A 125.9 . . ? Fe2 C18 H18A 125.9 . . ? C20 C19 C18 109.4(5) . . ? C20 C19 Fe2 69.9(3) . . ? C18 C19 Fe2 70.1(3) . . ? C20 C19 H19A 125.3 . . ? C18 C19 H19A 125.3 . . ? Fe2 C19 H19A 125.3 . . ? C19 C20 C21 107.0(5) . . ? C19 C20 Fe2 69.8(3) . . ? C21 C20 Fe2 69.0(3) . . ? C19 C20 H20A 126.5 . . ? C21 C20 H20A 126.5 . . ? Fe2 C20 H20A 126.5 . . ? C20 C21 C17 109.4(5) . . ? C20 C21 Fe2 70.1(3) . . ? C17 C21 Fe2 71.0(3) . . ? C20 C21 H21A 125.3 . . ? C17 C21 H21A 125.3 . . ? Fe2 C21 H21A 125.3 . . ? C23 C22 C26 108.7(5) . . ? C23 C22 Fe2 70.1(3) . . ? C26 C22 Fe2 69.8(3) . . ? C23 C22 H22A 125.7 . . ? C26 C22 H22A 125.7 . . ? Fe2 C22 H22A 125.7 . . ? C22 C23 C24 107.6(6) . . ? C22 C23 Fe2 69.6(3) . . ? C24 C23 Fe2 69.7(3) . . ? C22 C23 H23A 126.2 . . ? C24 C23 H23A 126.2 . . ? Fe2 C23 H23A 126.2 . . ? C25 C24 C23 107.4(6) . . ? C25 C24 Fe2 69.3(3) . . ? C23 C24 Fe2 69.5(3) . . ? C25 C24 H24A 126.3 . . ? C23 C24 H24A 126.3 . . ? Fe2 C24 H24A 126.3 . . ? C26 C25 C24 109.0(5) . . ? C26 C25 Fe2 70.0(3) . . ? C24 C25 Fe2 70.2(4) . . ? C26 C25 H25A 125.5 . . ? C24 C25 H25A 125.5 . . ? Fe2 C25 H25A 125.5 . . ? C25 C26 C22 107.3(6) . . ? C25 C26 Fe2 69.6(4) . . ? C22 C26 Fe2 69.5(3) . . ? C25 C26 H26A 126.4 . . ? C22 C26 H26A 126.4 . . ? Fe2 C26 H26A 126.4 . . ? C31 C27 C28 105.4(4) . . ? C31 C27 C4 129.5(5) . . ? C28 C27 C4 123.5(5) . . ? C31 C27 Fe3 68.4(3) . . ? C28 C27 Fe3 68.1(3) . . ? C4 C27 Fe3 116.8(3) . . ? C29 C28 C27 108.7(5) . . ? C29 C28 Fe3 70.9(3) . . ? C27 C28 Fe3 70.4(3) . . ? C29 C28 H28A 125.6 . . ? C27 C28 H28A 125.6 . . ? Fe3 C28 H28A 125.6 . . ? C30 C29 C28 108.0(5) . . ? C30 C29 Fe3 69.4(3) . . ? C28 C29 Fe3 68.7(3) . . ? C30 C29 H29A 126.0 . . ? C28 C29 H29A 126.0 . . ? Fe3 C29 H29A 126.0 . . ? C31 C30 C29 108.6(5) . . ? C31 C30 Fe3 69.4(3) . . ? C29 C30 Fe3 70.4(3) . . ? C31 C30 H30A 125.7 . . ? C29 C30 H30A 125.7 . . ? Fe3 C30 H30A 125.7 . . ? C30 C31 C27 109.2(5) . . ? C30 C31 Fe3 70.3(3) . . ? C27 C31 Fe3 70.6(3) . . ? C30 C31 H31A 125.4 . . ? C27 C31 H31A 125.4 . . ? Fe3 C31 H31A 125.4 . . ? C36 C32 C33 107.8(6) . . ? C36 C32 Fe3 70.0(4) . . ? C33 C32 Fe3 69.7(3) . . ? C36 C32 H32A 126.1 . . ? C33 C32 H32A 126.1 . . ? Fe3 C32 H32A 126.1 . . ? C32 C33 C34 108.3(6) . . ? C32 C33 Fe3 70.2(3) . . ? C34 C33 Fe3 69.7(3) . . ? C32 C33 H33A 125.9 . . ? C34 C33 H33A 125.9 . . ? Fe3 C33 H33A 125.9 . . ? C35 C34 C33 108.6(6) . . ? C35 C34 Fe3 70.4(3) . . ? C33 C34 Fe3 70.1(3) . . ? C35 C34 H34A 125.7 . . ? C33 C34 H34A 125.7 . . ? Fe3 C34 H34A 125.7 . . ? C34 C35 C36 107.4(6) . . ? C34 C35 Fe3 69.8(3) . . ? C36 C35 Fe3 69.8(4) . . ? C34 C35 H35A 126.3 . . ? C36 C35 H35A 126.3 . . ? Fe3 C35 H35A 126.3 . . ? C32 C36 C35 107.9(6) . . ? C32 C36 Fe3 70.0(4) . . ? C35 C36 Fe3 69.4(3) . . ? C32 C36 H36A 126.0 . . ? C35 C36 H36A 126.0 . . ? Fe3 C36 H36A 126.0 . . ? C38 C37 C41 104.8(5) . . ? C38 C37 C5 133.4(5) . . ? C41 C37 C5 120.9(5) . . ? C38 C37 Fe4 68.5(3) . . ? C41 C37 Fe4 67.6(3) . . ? C5 C37 Fe4 119.1(3) . . ? C37 C38 C39 109.2(5) . . ? C37 C38 Fe4 70.5(3) . . ? C39 C38 Fe4 70.0(3) . . ? C37 C38 H38A 125.4 . . ? C39 C38 H38A 125.4 . . ? Fe4 C38 H38A 125.4 . . ? C40 C39 C38 108.4(5) . . ? C40 C39 Fe4 70.4(3) . . ? C38 C39 Fe4 68.8(3) . . ? C40 C39 H39A 125.8 . . ? C38 C39 H39A 125.8 . . ? Fe4 C39 H39A 125.8 . . ? C39 C40 C41 107.8(5) . . ? C39 C40 Fe4 69.6(3) . . ? C41 C40 Fe4 68.1(3) . . ? C39 C40 H40A 126.1 . . ? C41 C40 H40A 126.1 . . ? Fe4 C40 H40A 126.1 . . ? C40 C41 C37 109.7(5) . . ? C40 C41 Fe4 71.2(3) . . ? C37 C41 Fe4 70.5(3) . . ? C40 C41 H41A 125.1 . . ? C37 C41 H41A 125.1 . . ? Fe4 C41 H41A 125.1 . . ? C43 C42 C46 110.4(9) . . ? C43 C42 Fe4 70.8(5) . . ? C46 C42 Fe4 70.3(5) . . ? C43 C42 H42A 124.8 . . ? C46 C42 H42A 124.8 . . ? Fe4 C42 H42A 124.8 . . ? C42 C43 C44 107.1(9) . . ? C42 C43 Fe4 69.8(5) . . ? C44 C43 Fe4 69.8(4) . . ? C42 C43 H43A 126.4 . . ? C44 C43 H43A 126.4 . . ? Fe4 C43 H43A 126.4 . . ? C45 C44 C43 108.6(8) . . ? C45 C44 Fe4 70.7(4) . . ? C43 C44 Fe4 69.2(4) . . ? C45 C44 H44A 125.7 . . ? C43 C44 H44A 125.7 . . ? Fe4 C44 H44A 125.7 . . ? C44 C45 C46 109.5(7) . . ? C44 C45 Fe4 70.0(4) . . ? C46 C45 Fe4 69.5(4) . . ? C44 C45 H45A 125.2 . . ? C46 C45 H45A 125.2 . . ? Fe4 C45 H45A 125.2 . . ? C45 C46 C42 104.4(8) . . ? C45 C46 Fe4 69.8(4) . . ? C42 C46 Fe4 68.1(5) . . ? C45 C46 H46A 127.8 . . ? C42 C46 H46A 127.8 . . ? Fe4 C46 H46A 127.8 . . ? C51 C47 C48 106.5(5) . . ? C51 C47 C6 130.9(5) . . ? C48 C47 C6 122.3(5) . . ? C51 C47 Fe5 68.0(3) . . ? C48 C47 Fe5 66.5(3) . . ? C6 C47 Fe5 135.4(4) . . ? C49 C48 C47 108.3(5) . . ? C49 C48 Fe5 69.3(3) . . ? C47 C48 Fe5 72.7(3) . . ? C49 C48 H48A 125.8 . . ? C47 C48 H48A 125.8 . . ? Fe5 C48 H48A 125.8 . . ? C48 C49 C50 108.2(5) . . ? C48 C49 Fe5 69.6(3) . . ? C50 C49 Fe5 70.6(3) . . ? C48 C49 H49A 125.9 . . ? C50 C49 H49A 125.9 . . ? Fe5 C49 H49A 125.9 . . ? C51 C50 C49 108.0(5) . . ? C51 C50 Fe5 70.1(3) . . ? C49 C50 Fe5 68.5(3) . . ? C51 C50 H50A 126.0 . . ? C49 C50 H50A 126.0 . . ? Fe5 C50 H50A 126.0 . . ? C50 C51 C47 108.7(5) . . ? C50 C51 Fe5 69.4(3) . . ? C47 C51 Fe5 71.8(3) . . ? C50 C51 H51A 125.6 . . ? C47 C51 H51A 125.6 . . ? Fe5 C51 H51A 125.6 . . ? C56 C52 C53 107.4(6) . . ? C56 C52 Fe5 69.4(4) . . ? C53 C52 Fe5 69.0(4) . . ? C56 C52 H52A 126.3 . . ? C53 C52 H52A 126.3 . . ? Fe5 C52 H52A 126.3 . . ? C54 C53 C52 108.5(6) . . ? C54 C53 Fe5 70.0(4) . . ? C52 C53 Fe5 70.4(4) . . ? C54 C53 H53A 125.8 . . ? C52 C53 H53A 125.8 . . ? Fe5 C53 H53A 125.8 . . ? C55 C54 C53 107.9(6) . . ? C55 C54 Fe5 69.9(3) . . ? C53 C54 Fe5 69.6(3) . . ? C55 C54 H54A 126.0 . . ? C53 C54 H54A 126.0 . . ? Fe5 C54 H54A 126.0 . . ? C54 C55 C56 108.7(6) . . ? C54 C55 Fe5 70.0(4) . . ? C56 C55 Fe5 69.9(3) . . ? C54 C55 H55A 125.6 . . ? C56 C55 H55A 125.6 . . ? Fe5 C55 H55A 125.6 . . ? C52 C56 C55 107.5(6) . . ? C52 C56 Fe5 70.1(4) . . ? C55 C56 Fe5 69.4(4) . . ? C52 C56 H56A 126.2 . . ? C55 C56 H56A 126.2 . . ? Fe5 C56 H56A 126.2 . . ? C6S C1S C2S 119.0(7) . . ? C6S C1S Cl1S 120.0(6) . . ? C2S C1S Cl1S 121.0(5) . . ? C1S C2S C3S 120.0(7) . . ? C1S C2S Cl2S 120.7(5) . . ? C3S C2S Cl2S 119.2(6) . . ? C4S C3S C2S 119.3(7) . . ? C4S C3S H3S 120.4 . . ? C2S C3S H3S 120.4 . . ? C3S C4S C5S 123.1(7) . . ? C3S C4S H4S 118.5 . . ? C5S C4S H4S 118.5 . . ? C6S C5S C4S 114.0(7) . . ? C6S C5S H5S 123.0 . . ? C4S C5S H5S 123.0 . . ? C5S C6S C1S 124.6(7) . . ? C5S C6S H6S 117.7 . . ? C1S C6S H6S 117.7 . . ? C2T C1T C6T 120.0 . . ? C2T C1T Cl1T 121.8(6) . . ? C6T C1T Cl1T 118.2(6) . . ? C1T C2T C3T 120.0 . . ? C1T C2T Cl2T 119.8(7) . . ? C3T C2T Cl2T 120.2(7) . . ? C4T C3T C2T 120.0 . . ? C4T C3T H3T 120.0 . . ? C2T C3T H3T 120.0 . . ? C3T C4T C5T 120.0 . . ? C3T C4T H4T 120.0 . . ? C5T C4T H4T 120.0 . . ? C6T C5T C4T 120.0 . . ? C6T C5T H5T 120.0 . . ? C4T C5T H5T 120.0 . . ? C5T C6T C1T 120.0 . . ? C5T C6T H6T 120.0 . . ? C1T C6T H6T 120.0 . . ? 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 C1 C2 C3 -0.6(8) . . . . ? Br1 C1 C2 C3 171.2(4) . . . . ? C6 C1 C2 C7 176.1(5) . . . . ? Br1 C1 C2 C7 -12.1(7) . . . . ? C1 C2 C3 C4 12.0(7) . . . . ? C7 C2 C3 C4 -164.8(4) . . . . ? C1 C2 C3 C17 -154.4(5) . . . . ? C7 C2 C3 C17 28.8(7) . . . . ? C2 C3 C4 C5 -25.2(7) . . . . ? C17 C3 C4 C5 142.9(5) . . . . ? C2 C3 C4 C27 147.6(5) . . . . ? C17 C3 C4 C27 -44.3(6) . . . . ? C3 C4 C5 C6 26.2(7) . . . . ? C27 C4 C5 C6 -146.7(5) . . . . ? C3 C4 C5 C37 -140.2(5) . . . . ? C27 C4 C5 C37 47.0(6) . . . . ? C2 C1 C6 C5 1.6(8) . . . . ? Br1 C1 C6 C5 -170.2(4) . . . . ? C2 C1 C6 C47 -177.9(5) . . . . ? Br1 C1 C6 C47 10.3(7) . . . . ? C4 C5 C6 C1 -14.1(7) . . . . ? C37 C5 C6 C1 151.1(5) . . . . ? C4 C5 C6 C47 165.5(5) . . . . ? C37 C5 C6 C47 -29.3(7) . . . . ? C1 C2 C7 C11 -132.4(6) . . . . ? C3 C2 C7 C11 44.2(7) . . . . ? C1 C2 C7 C8 52.9(8) . . . . ? C3 C2 C7 C8 -130.5(6) . . . . ? C1 C2 C7 Fe1 -45.3(8) . . . . ? C3 C2 C7 Fe1 131.3(5) . . . . ? C10 Fe1 C7 C11 -38.4(3) . . . . ? C9 Fe1 C7 C11 -82.6(3) . . . . ? C15 Fe1 C7 C11 -150.9(6) . . . . ? C16 Fe1 C7 C11 24.7(8) . . . . ? C12 Fe1 C7 C11 72.2(4) . . . . ? C14 Fe1 C7 C11 162.4(3) . . . . ? C8 Fe1 C7 C11 -120.6(4) . . . . ? C13 Fe1 C7 C11 117.0(3) . . . . ? C10 Fe1 C7 C8 82.3(3) . . . . ? C9 Fe1 C7 C8 38.1(3) . . . . ? C11 Fe1 C7 C8 120.6(4) . . . . ? C15 Fe1 C7 C8 -30.3(7) . . . . ? C16 Fe1 C7 C8 145.3(6) . . . . ? C12 Fe1 C7 C8 -167.1(3) . . . . ? C14 Fe1 C7 C8 -77.0(4) . . . . ? C13 Fe1 C7 C8 -122.4(3) . . . . ? C10 Fe1 C7 C2 -151.0(5) . . . . ? C9 Fe1 C7 C2 164.8(6) . . . . ? C11 Fe1 C7 C2 -112.7(6) . . . . ? C15 Fe1 C7 C2 96.4(8) . . . . ? C16 Fe1 C7 C2 -88.0(8) . . . . ? C12 Fe1 C7 C2 -40.4(6) . . . . ? C14 Fe1 C7 C2 49.7(6) . . . . ? C8 Fe1 C7 C2 126.7(6) . . . . ? C13 Fe1 C7 C2 4.3(6) . . . . ? C11 C7 C8 C9 -3.9(6) . . . . ? C2 C7 C8 C9 171.4(5) . . . . ? Fe1 C7 C8 C9 -59.3(4) . . . . ? C11 C7 C8 Fe1 55.4(3) . . . . ? C2 C7 C8 Fe1 -129.3(5) . . . . ? C10 Fe1 C8 C9 37.6(3) . . . . ? C11 Fe1 C8 C9 82.0(3) . . . . ? C15 Fe1 C8 C9 -73.4(4) . . . . ? C16 Fe1 C8 C9 -35.5(6) . . . . ? C12 Fe1 C8 C9 161.6(8) . . . . ? C14 Fe1 C8 C9 -117.0(3) . . . . ? C13 Fe1 C8 C9 -159.0(3) . . . . ? C7 Fe1 C8 C9 118.8(5) . . . . ? C10 Fe1 C8 C7 -81.2(3) . . . . ? C9 Fe1 C8 C7 -118.8(5) . . . . ? C11 Fe1 C8 C7 -36.8(3) . . . . ? C15 Fe1 C8 C7 167.8(3) . . . . ? C16 Fe1 C8 C7 -154.3(5) . . . . ? C12 Fe1 C8 C7 42.8(10) . . . . ? C14 Fe1 C8 C7 124.2(3) . . . . ? C13 Fe1 C8 C7 82.2(4) . . . . ? C7 C8 C9 C10 2.5(6) . . . . ? Fe1 C8 C9 C10 -59.1(4) . . . . ? C7 C8 C9 Fe1 61.6(4) . . . . ? C11 Fe1 C9 C10 38.6(3) . . . . ? C15 Fe1 C9 C10 -118.1(3) . . . . ? C16 Fe1 C9 C10 -77.0(4) . . . . ? C12 Fe1 C9 C10 -49.9(6) . . . . ? C14 Fe1 C9 C10 -157.0(3) . . . . ? C8 Fe1 C9 C10 119.7(5) . . . . ? C13 Fe1 C9 C10 -176.9(7) . . . . ? C7 Fe1 C9 C10 82.1(3) . . . . ? C10 Fe1 C9 C8 -119.7(5) . . . . ? C11 Fe1 C9 C8 -81.1(3) . . . . ? C15 Fe1 C9 C8 122.2(3) . . . . ? C16 Fe1 C9 C8 163.4(3) . . . . ? C12 Fe1 C9 C8 -169.6(4) . . . . ? C14 Fe1 C9 C8 83.4(4) . . . . ? C13 Fe1 C9 C8 63.4(8) . . . . ? C7 Fe1 C9 C8 -37.6(3) . . . . ? C8 C9 C10 C11 -0.1(6) . . . . ? Fe1 C9 C10 C11 -60.1(4) . . . . ? C8 C9 C10 Fe1 60.0(4) . . . . ? C11 Fe1 C10 C9 -118.2(5) . . . . ? C15 Fe1 C10 C9 77.1(4) . . . . ? C16 Fe1 C10 C9 117.1(3) . . . . ? C12 Fe1 C10 C9 156.8(3) . . . . ? C14 Fe1 C10 C9 54.8(7) . . . . ? C8 Fe1 C10 C9 -37.4(3) . . . . ? C13 Fe1 C10 C9 177.6(5) . . . . ? C7 Fe1 C10 C9 -80.7(3) . . . . ? C9 Fe1 C10 C11 118.2(5) . . . . ? C15 Fe1 C10 C11 -164.7(3) . . . . ? C16 Fe1 C10 C11 -124.7(3) . . . . ? C12 Fe1 C10 C11 -85.0(4) . . . . ? C14 Fe1 C10 C11 173.1(5) . . . . ? C8 Fe1 C10 C11 80.8(3) . . . . ? C13 Fe1 C10 C11 -64.2(7) . . . . ? C7 Fe1 C10 C11 37.5(3) . . . . ? C9 C10 C11 C7 -2.4(6) . . . . ? Fe1 C10 C11 C7 -62.5(4) . . . . ? C9 C10 C11 Fe1 60.1(4) . . . . ? C8 C7 C11 C10 3.9(6) . . . . ? C2 C7 C11 C10 -172.0(4) . . . . ? Fe1 C7 C11 C10 59.8(4) . . . . ? C8 C7 C11 Fe1 -56.0(3) . . . . ? C2 C7 C11 Fe1 128.1(5) . . . . ? C9 Fe1 C11 C10 -38.3(3) . . . . ? C15 Fe1 C11 C10 35.3(7) . . . . ? C16 Fe1 C11 C10 70.6(4) . . . . ? C12 Fe1 C11 C10 113.4(3) . . . . ? C14 Fe1 C11 C10 -170.9(7) . . . . ? C8 Fe1 C11 C10 -82.2(3) . . . . ? C13 Fe1 C11 C10 154.5(3) . . . . ? C7 Fe1 C11 C10 -118.9(5) . . . . ? C10 Fe1 C11 C7 118.9(5) . . . . ? C9 Fe1 C11 C7 80.6(3) . . . . ? C15 Fe1 C11 C7 154.1(5) . . . . ? C16 Fe1 C11 C7 -170.5(3) . . . . ? C12 Fe1 C11 C7 -127.8(3) . . . . ? C14 Fe1 C11 C7 -52.0(9) . . . . ? C8 Fe1 C11 C7 36.7(3) . . . . ? C13 Fe1 C11 C7 -86.6(4) . . . . ? C10 Fe1 C12 C13 167.7(3) . . . . ? C9 Fe1 C12 C13 -157.4(5) . . . . ? C11 Fe1 C12 C13 124.0(4) . . . . ? C15 Fe1 C12 C13 -81.1(4) . . . . ? C16 Fe1 C12 C13 -118.8(5) . . . . ? C14 Fe1 C12 C13 -37.4(4) . . . . ? C8 Fe1 C12 C13 49.8(10) . . . . ? C7 Fe1 C12 C13 83.5(4) . . . . ? C10 Fe1 C12 C16 -73.6(4) . . . . ? C9 Fe1 C12 C16 -38.7(7) . . . . ? C11 Fe1 C12 C16 -117.3(3) . . . . ? C15 Fe1 C12 C16 37.7(3) . . . . ? C14 Fe1 C12 C16 81.4(4) . . . . ? C8 Fe1 C12 C16 168.5(8) . . . . ? C13 Fe1 C12 C16 118.8(5) . . . . ? C7 Fe1 C12 C16 -157.7(3) . . . . ? C16 C12 C13 C14 -0.7(6) . . . . ? Fe1 C12 C13 C14 58.9(4) . . . . ? C16 C12 C13 Fe1 -59.6(4) . . . . ? C10 Fe1 C13 C12 -28.7(8) . . . . ? C9 Fe1 C13 C12 146.1(7) . . . . ? C11 Fe1 C13 C12 -75.6(4) . . . . ? C15 Fe1 C13 C12 82.2(4) . . . . ? C16 Fe1 C13 C12 38.1(3) . . . . ? C14 Fe1 C13 C12 119.9(5) . . . . ? C8 Fe1 C13 C12 -165.3(3) . . . . ? C7 Fe1 C13 C12 -120.7(3) . . . . ? C10 Fe1 C13 C14 -148.6(5) . . . . ? C9 Fe1 C13 C14 26.2(9) . . . . ? C11 Fe1 C13 C14 164.5(3) . . . . ? C15 Fe1 C13 C14 -37.7(3) . . . . ? C16 Fe1 C13 C14 -81.8(4) . . . . ? C12 Fe1 C13 C14 -119.9(5) . . . . ? C8 Fe1 C13 C14 74.8(4) . . . . ? C7 Fe1 C13 C14 119.4(4) . . . . ? C12 C13 C14 C15 0.2(6) . . . . ? Fe1 C13 C14 C15 59.2(4) . . . . ? C12 C13 C14 Fe1 -58.9(4) . . . . ? C10 Fe1 C14 C15 30.9(7) . . . . ? C9 Fe1 C14 C15 70.4(4) . . . . ? C11 Fe1 C14 C15 -164.2(7) . . . . ? C16 Fe1 C14 C15 -38.0(3) . . . . ? C12 Fe1 C14 C15 -81.9(4) . . . . ? C8 Fe1 C14 C15 114.0(4) . . . . ? C13 Fe1 C14 C15 -119.0(5) . . . . ? C7 Fe1 C14 C15 156.1(3) . . . . ? C10 Fe1 C14 C13 149.9(5) . . . . ? C9 Fe1 C14 C13 -170.6(3) . . . . ? C11 Fe1 C14 C13 -45.2(9) . . . . ? C15 Fe1 C14 C13 119.0(5) . . . . ? C16 Fe1 C14 C13 81.0(4) . . . . ? C12 Fe1 C14 C13 37.0(3) . . . . ? C8 Fe1 C14 C13 -127.0(3) . . . . ? C7 Fe1 C14 C13 -84.9(4) . . . . ? C13 C14 C15 C16 0.4(6) . . . . ? Fe1 C14 C15 C16 59.9(4) . . . . ? C13 C14 C15 Fe1 -59.5(4) . . . . ? C10 Fe1 C15 C14 -166.4(3) . . . . ? C9 Fe1 C15 C14 -125.5(4) . . . . ? C11 Fe1 C15 C14 168.0(5) . . . . ? C16 Fe1 C15 C14 118.9(5) . . . . ? C12 Fe1 C15 C14 81.2(4) . . . . ? C8 Fe1 C15 C14 -85.6(4) . . . . ? C13 Fe1 C15 C14 37.8(4) . . . . ? C7 Fe1 C15 C14 -63.4(7) . . . . ? C10 Fe1 C15 C16 74.7(4) . . . . ? C9 Fe1 C15 C16 115.6(4) . . . . ? C11 Fe1 C15 C16 49.1(7) . . . . ? C12 Fe1 C15 C16 -37.7(3) . . . . ? C14 Fe1 C15 C16 -118.9(5) . . . . ? C8 Fe1 C15 C16 155.5(3) . . . . ? C13 Fe1 C15 C16 -81.1(4) . . . . ? C7 Fe1 C15 C16 177.7(5) . . . . ? C14 C15 C16 C12 -0.8(6) . . . . ? Fe1 C15 C16 C12 59.3(4) . . . . ? C14 C15 C16 Fe1 -60.1(4) . . . . ? C13 C12 C16 C15 1.0(6) . . . . ? Fe1 C12 C16 C15 -59.1(4) . . . . ? C13 C12 C16 Fe1 60.0(4) . . . . ? C10 Fe1 C16 C15 -119.7(4) . . . . ? C9 Fe1 C16 C15 -79.0(4) . . . . ? C11 Fe1 C16 C15 -159.1(3) . . . . ? C12 Fe1 C16 C15 119.3(5) . . . . ? C14 Fe1 C16 C15 37.7(3) . . . . ? C8 Fe1 C16 C15 -54.0(6) . . . . ? C13 Fe1 C16 C15 81.7(4) . . . . ? C7 Fe1 C16 C15 -177.6(6) . . . . ? C10 Fe1 C16 C12 121.0(3) . . . . ? C9 Fe1 C16 C12 161.6(3) . . . . ? C11 Fe1 C16 C12 81.6(4) . . . . ? C15 Fe1 C16 C12 -119.3(5) . . . . ? C14 Fe1 C16 C12 -81.6(4) . . . . ? C8 Fe1 C16 C12 -173.3(5) . . . . ? C13 Fe1 C16 C12 -37.6(3) . . . . ? C7 Fe1 C16 C12 63.1(7) . . . . ? C4 C3 C17 C18 138.7(6) . . . . ? C2 C3 C17 C18 -54.3(9) . . . . ? C4 C3 C17 C21 -38.3(7) . . . . ? C2 C3 C17 C21 128.6(6) . . . . ? C4 C3 C17 Fe2 -122.4(5) . . . . ? C2 C3 C17 Fe2 44.6(7) . . . . ? C21 Fe2 C17 C18 -118.3(4) . . . . ? C25 Fe2 C17 C18 -154.8(7) . . . . ? C22 Fe2 C17 C18 126.0(3) . . . . ? C26 Fe2 C17 C18 168.6(3) . . . . ? C19 Fe2 C17 C18 -37.5(3) . . . . ? C23 Fe2 C17 C18 82.9(4) . . . . ? C20 Fe2 C17 C18 -80.9(3) . . . . ? C24 Fe2 C17 C18 45.5(7) . . . . ? C25 Fe2 C17 C21 -36.5(9) . . . . ? C22 Fe2 C17 C21 -115.7(3) . . . . ? C26 Fe2 C17 C21 -73.1(4) . . . . ? C19 Fe2 C17 C21 80.8(4) . . . . ? C23 Fe2 C17 C21 -158.8(4) . . . . ? C20 Fe2 C17 C21 37.4(3) . . . . ? C24 Fe2 C17 C21 163.8(6) . . . . ? C18 Fe2 C17 C21 118.3(4) . . . . ? C21 Fe2 C17 C3 110.2(6) . . . . ? C25 Fe2 C17 C3 73.8(9) . . . . ? C22 Fe2 C17 C3 -5.5(5) . . . . ? C26 Fe2 C17 C3 37.2(6) . . . . ? C19 Fe2 C17 C3 -169.0(5) . . . . ? C23 Fe2 C17 C3 -48.5(6) . . . . ? C20 Fe2 C17 C3 147.7(5) . . . . ? C24 Fe2 C17 C3 -85.9(8) . . . . ? C18 Fe2 C17 C3 -131.4(6) . . . . ? C21 C17 C18 C19 1.2(6) . . . . ? C3 C17 C18 C19 -176.1(5) . . . . ? Fe2 C17 C18 C19 59.3(4) . . . . ? C21 C17 C18 Fe2 -58.1(4) . . . . ? C3 C17 C18 Fe2 124.6(6) . . . . ? C21 Fe2 C18 C19 -80.8(4) . . . . ? C25 Fe2 C18 C19 43.6(7) . . . . ? C22 Fe2 C18 C19 165.3(4) . . . . ? C26 Fe2 C18 C19 -156.5(8) . . . . ? C23 Fe2 C18 C19 123.9(4) . . . . ? C20 Fe2 C18 C19 -36.8(3) . . . . ? C24 Fe2 C18 C19 80.2(4) . . . . ? C17 Fe2 C18 C19 -119.3(5) . . . . ? C21 Fe2 C18 C17 38.5(3) . . . . ? C25 Fe2 C18 C17 162.9(5) . . . . ? C22 Fe2 C18 C17 -75.4(4) . . . . ? C26 Fe2 C18 C17 -37.2(10) . . . . ? C19 Fe2 C18 C17 119.3(5) . . . . ? C23 Fe2 C18 C17 -116.8(3) . . . . ? C20 Fe2 C18 C17 82.5(3) . . . . ? C24 Fe2 C18 C17 -160.5(3) . . . . ? C17 C18 C19 C20 -0.8(7) . . . . ? Fe2 C18 C19 C20 59.0(4) . . . . ? C17 C18 C19 Fe2 -59.9(4) . . . . ? C21 Fe2 C19 C20 -38.4(3) . . . . ? C25 Fe2 C19 C20 79.4(4) . . . . ? C22 Fe2 C19 C20 -168.6(8) . . . . ? C26 Fe2 C19 C20 46.2(7) . . . . ? C23 Fe2 C19 C20 162.6(3) . . . . ? C24 Fe2 C19 C20 121.8(4) . . . . ? C18 Fe2 C19 C20 -120.6(5) . . . . ? C17 Fe2 C19 C20 -82.8(4) . . . . ? C21 Fe2 C19 C18 82.2(4) . . . . ? C25 Fe2 C19 C18 -160.0(4) . . . . ? C22 Fe2 C19 C18 -48.0(10) . . . . ? C26 Fe2 C19 C18 166.8(5) . . . . ? C23 Fe2 C19 C18 -76.9(4) . . . . ? C20 Fe2 C19 C18 120.6(5) . . . . ? C24 Fe2 C19 C18 -117.6(4) . . . . ? C17 Fe2 C19 C18 37.7(3) . . . . ? C18 C19 C20 C21 0.1(6) . . . . ? Fe2 C19 C20 C21 59.3(4) . . . . ? C18 C19 C20 Fe2 -59.2(4) . . . . ? C21 Fe2 C20 C19 118.3(5) . . . . ? C25 Fe2 C20 C19 -116.7(4) . . . . ? C22 Fe2 C20 C19 172.9(5) . . . . ? C26 Fe2 C20 C19 -158.1(4) . . . . ? C23 Fe2 C20 C19 -50.3(9) . . . . ? C24 Fe2 C20 C19 -76.5(4) . . . . ? C18 Fe2 C20 C19 36.9(3) . . . . ? C17 Fe2 C20 C19 80.7(4) . . . . ? C25 Fe2 C20 C21 125.0(4) . . . . ? C22 Fe2 C20 C21 54.6(6) . . . . ? C26 Fe2 C20 C21 83.6(4) . . . . ? C19 Fe2 C20 C21 -118.3(5) . . . . ? C23 Fe2 C20 C21 -168.6(7) . . . . ? C24 Fe2 C20 C21 165.1(4) . . . . ? C18 Fe2 C20 C21 -81.4(3) . . . . ? C17 Fe2 C20 C21 -37.6(3) . . . . ? C19 C20 C21 C17 0.7(6) . . . . ? Fe2 C20 C21 C17 60.4(4) . . . . ? C19 C20 C21 Fe2 -59.8(4) . . . . ? C18 C17 C21 C20 -1.2(6) . . . . ? C3 C17 C21 C20 176.6(4) . . . . ? Fe2 C17 C21 C20 -59.9(4) . . . . ? C18 C17 C21 Fe2 58.7(4) . . . . ? C3 C17 C21 Fe2 -123.5(4) . . . . ? C25 Fe2 C21 C20 -72.6(4) . . . . ? C22 Fe2 C21 C20 -156.0(3) . . . . ? C26 Fe2 C21 C20 -113.7(4) . . . . ? C19 Fe2 C21 C20 37.9(3) . . . . ? C23 Fe2 C21 C20 171.0(6) . . . . ? C24 Fe2 C21 C20 -40.4(9) . . . . ? C18 Fe2 C21 C20 81.7(3) . . . . ? C17 Fe2 C21 C20 119.8(5) . . . . ? C25 Fe2 C21 C17 167.6(3) . . . . ? C22 Fe2 C21 C17 84.2(4) . . . . ? C26 Fe2 C21 C17 126.5(3) . . . . ? C19 Fe2 C21 C17 -81.9(4) . . . . ? C23 Fe2 C21 C17 51.2(8) . . . . ? C20 Fe2 C21 C17 -119.8(5) . . . . ? C24 Fe2 C21 C17 -160.2(8) . . . . ? C18 Fe2 C21 C17 -38.1(3) . . . . ? C21 Fe2 C22 C23 -160.6(3) . . . . ? C25 Fe2 C22 C23 81.9(4) . . . . ? C26 Fe2 C22 C23 119.8(5) . . . . ? C19 Fe2 C22 C23 -36.7(10) . . . . ? C20 Fe2 C22 C23 160.7(5) . . . . ? C24 Fe2 C22 C23 38.1(4) . . . . ? C18 Fe2 C22 C23 -74.5(4) . . . . ? C17 Fe2 C22 C23 -116.6(4) . . . . ? C21 Fe2 C22 C26 79.6(4) . . . . ? C25 Fe2 C22 C26 -37.9(4) . . . . ? C19 Fe2 C22 C26 -156.5(8) . . . . ? C23 Fe2 C22 C26 -119.8(5) . . . . ? C20 Fe2 C22 C26 40.9(7) . . . . ? C24 Fe2 C22 C26 -81.7(4) . . . . ? C18 Fe2 C22 C26 165.7(4) . . . . ? C17 Fe2 C22 C26 123.6(4) . . . . ? C26 C22 C23 C24 -0.3(7) . . . . ? Fe2 C22 C23 C24 -59.5(4) . . . . ? C26 C22 C23 Fe2 59.3(4) . . . . ? C21 Fe2 C23 C22 45.9(8) . . . . ? C25 Fe2 C23 C22 -81.1(4) . . . . ? C26 Fe2 C23 C22 -37.5(3) . . . . ? C19 Fe2 C23 C22 168.5(3) . . . . ? C20 Fe2 C23 C22 -153.3(7) . . . . ? C24 Fe2 C23 C22 -118.8(6) . . . . ? C18 Fe2 C23 C22 126.4(3) . . . . ? C17 Fe2 C23 C22 83.0(4) . . . . ? C21 Fe2 C23 C24 164.7(6) . . . . ? C25 Fe2 C23 C24 37.7(4) . . . . ? C22 Fe2 C23 C24 118.8(6) . . . . ? C26 Fe2 C23 C24 81.3(4) . . . . ? C19 Fe2 C23 C24 -72.6(5) . . . . ? C20 Fe2 C23 C24 -34.4(10) . . . . ? C18 Fe2 C23 C24 -114.8(4) . . . . ? C17 Fe2 C23 C24 -158.1(4) . . . . ? C22 C23 C24 C25 0.3(7) . . . . ? Fe2 C23 C24 C25 -59.2(4) . . . . ? C22 C23 C24 Fe2 59.5(4) . . . . ? C21 Fe2 C24 C25 -42.9(10) . . . . ? C22 Fe2 C24 C25 81.2(4) . . . . ? C26 Fe2 C24 C25 37.2(4) . . . . ? C19 Fe2 C24 C25 -114.5(4) . . . . ? C23 Fe2 C24 C25 118.9(6) . . . . ? C20 Fe2 C24 C25 -73.4(5) . . . . ? C18 Fe2 C24 C25 -156.5(4) . . . . ? C17 Fe2 C24 C25 170.8(5) . . . . ? C21 Fe2 C24 C23 -161.7(7) . . . . ? C25 Fe2 C24 C23 -118.9(6) . . . . ? C22 Fe2 C24 C23 -37.7(4) . . . . ? C26 Fe2 C24 C23 -81.7(4) . . . . ? C19 Fe2 C24 C23 126.6(4) . . . . ? C20 Fe2 C24 C23 167.8(4) . . . . ? C18 Fe2 C24 C23 84.7(5) . . . . ? C17 Fe2 C24 C23 51.9(8) . . . . ? C23 C24 C25 C26 -0.2(7) . . . . ? Fe2 C24 C25 C26 -59.5(4) . . . . ? C23 C24 C25 Fe2 59.3(4) . . . . ? C21 Fe2 C25 C26 -75.8(4) . . . . ? C22 Fe2 C25 C26 38.2(4) . . . . ? C19 Fe2 C25 C26 -157.3(4) . . . . ? C23 Fe2 C25 C26 81.9(4) . . . . ? C20 Fe2 C25 C26 -116.1(4) . . . . ? C24 Fe2 C25 C26 119.9(5) . . . . ? C18 Fe2 C25 C26 172.0(5) . . . . ? C17 Fe2 C25 C26 -47.7(9) . . . . ? C21 Fe2 C25 C24 164.3(4) . . . . ? C22 Fe2 C25 C24 -81.7(4) . . . . ? C26 Fe2 C25 C24 -119.9(5) . . . . ? C19 Fe2 C25 C24 82.7(4) . . . . ? C23 Fe2 C25 C24 -38.1(4) . . . . ? C20 Fe2 C25 C24 124.0(4) . . . . ? C18 Fe2 C25 C24 52.0(7) . . . . ? C17 Fe2 C25 C24 -167.6(7) . . . . ? C24 C25 C26 C22 0.1(7) . . . . ? Fe2 C25 C26 C22 -59.5(4) . . . . ? C24 C25 C26 Fe2 59.6(5) . . . . ? C23 C22 C26 C25 0.1(7) . . . . ? Fe2 C22 C26 C25 59.6(4) . . . . ? C23 C22 C26 Fe2 -59.5(4) . . . . ? C21 Fe2 C26 C25 122.8(4) . . . . ? C22 Fe2 C26 C25 -118.5(5) . . . . ? C19 Fe2 C26 C25 47.9(7) . . . . ? C23 Fe2 C26 C25 -81.3(4) . . . . ? C20 Fe2 C26 C25 80.0(4) . . . . ? C24 Fe2 C26 C25 -37.3(4) . . . . ? C18 Fe2 C26 C25 -166.6(8) . . . . ? C17 Fe2 C26 C25 164.0(3) . . . . ? C21 Fe2 C26 C22 -118.7(4) . . . . ? C25 Fe2 C26 C22 118.5(5) . . . . ? C19 Fe2 C26 C22 166.5(5) . . . . ? C23 Fe2 C26 C22 37.2(3) . . . . ? C20 Fe2 C26 C22 -161.5(3) . . . . ? C24 Fe2 C26 C22 81.3(4) . . . . ? C18 Fe2 C26 C22 -48.1(11) . . . . ? C17 Fe2 C26 C22 -77.5(4) . . . . ? C5 C4 C27 C31 176.0(5) . . . . ? C3 C4 C27 C31 3.2(8) . . . . ? C5 C4 C27 C28 12.4(8) . . . . ? C3 C4 C27 C28 -160.4(5) . . . . ? C5 C4 C27 Fe3 92.8(5) . . . . ? C3 C4 C27 Fe3 -80.0(5) . . . . ? C28 Fe3 C27 C31 117.9(4) . . . . ? C30 Fe3 C27 C31 37.1(3) . . . . ? C34 Fe3 C27 C31 -155.3(3) . . . . ? C33 Fe3 C27 C31 -113.3(3) . . . . ? C35 Fe3 C27 C31 173.7(5) . . . . ? C32 Fe3 C27 C31 -74.1(4) . . . . ? C36 Fe3 C27 C31 -50.9(10) . . . . ? C29 Fe3 C27 C31 80.4(3) . . . . ? C31 Fe3 C27 C28 -117.9(4) . . . . ? C30 Fe3 C27 C28 -80.8(3) . . . . ? C34 Fe3 C27 C28 86.8(4) . . . . ? C33 Fe3 C27 C28 128.8(3) . . . . ? C35 Fe3 C27 C28 55.8(6) . . . . ? C32 Fe3 C27 C28 168.0(3) . . . . ? C36 Fe3 C27 C28 -168.8(9) . . . . ? C29 Fe3 C27 C28 -37.5(3) . . . . ? C28 Fe3 C27 C4 -117.7(5) . . . . ? C31 Fe3 C27 C4 124.5(5) . . . . ? C30 Fe3 C27 C4 161.6(5) . . . . ? C34 Fe3 C27 C4 -30.8(5) . . . . ? C33 Fe3 C27 C4 11.2(5) . . . . ? C35 Fe3 C27 C4 -61.8(7) . . . . ? C32 Fe3 C27 C4 50.4(5) . . . . ? C36 Fe3 C27 C4 73.6(10) . . . . ? C29 Fe3 C27 C4 -155.1(4) . . . . ? C31 C27 C28 C29 2.4(6) . . . . ? C4 C27 C28 C29 169.3(5) . . . . ? Fe3 C27 C28 C29 60.9(4) . . . . ? C31 C27 C28 Fe3 -58.5(3) . . . . ? C4 C27 C28 Fe3 108.4(5) . . . . ? C31 Fe3 C28 C29 -80.5(3) . . . . ? C30 Fe3 C28 C29 -37.0(3) . . . . ? C34 Fe3 C28 C29 130.2(4) . . . . ? C33 Fe3 C28 C29 170.4(3) . . . . ? C35 Fe3 C28 C29 88.2(4) . . . . ? C32 Fe3 C28 C29 -160.1(9) . . . . ? C36 Fe3 C28 C29 54.8(7) . . . . ? C27 Fe3 C28 C29 -118.9(5) . . . . ? C31 Fe3 C28 C27 38.5(3) . . . . ? C30 Fe3 C28 C27 81.9(3) . . . . ? C34 Fe3 C28 C27 -110.9(3) . . . . ? C33 Fe3 C28 C27 -70.7(4) . . . . ? C35 Fe3 C28 C27 -152.9(3) . . . . ? C32 Fe3 C28 C27 -41.1(11) . . . . ? C36 Fe3 C28 C27 173.7(5) . . . . ? C29 Fe3 C28 C27 118.9(5) . . . . ? C27 C28 C29 C30 -2.2(6) . . . . ? Fe3 C28 C29 C30 58.3(4) . . . . ? C27 C28 C29 Fe3 -60.5(4) . . . . ? C28 Fe3 C29 C30 -120.1(5) . . . . ? C31 Fe3 C29 C30 -37.3(3) . . . . ? C34 Fe3 C29 C30 170.1(3) . . . . ? C33 Fe3 C29 C30 -153.8(9) . . . . ? C35 Fe3 C29 C30 129.4(3) . . . . ? C32 Fe3 C29 C30 48.9(6) . . . . ? C36 Fe3 C29 C30 85.5(4) . . . . ? C27 Fe3 C29 C30 -81.6(3) . . . . ? C31 Fe3 C29 C28 82.8(3) . . . . ? C30 Fe3 C29 C28 120.1(5) . . . . ? C34 Fe3 C29 C28 -69.8(4) . . . . ? C33 Fe3 C29 C28 -33.7(11) . . . . ? C35 Fe3 C29 C28 -110.5(4) . . . . ? C32 Fe3 C29 C28 169.1(5) . . . . ? C36 Fe3 C29 C28 -154.4(3) . . . . ? C27 Fe3 C29 C28 38.5(3) . . . . ? C28 C29 C30 C31 1.1(6) . . . . ? Fe3 C29 C30 C31 59.1(4) . . . . ? C28 C29 C30 Fe3 -57.9(4) . . . . ? C28 Fe3 C30 C31 -82.6(3) . . . . ? C34 Fe3 C30 C31 -157.1(10) . . . . ? C33 Fe3 C30 C31 47.5(6) . . . . ? C35 Fe3 C30 C31 168.1(4) . . . . ? C32 Fe3 C30 C31 83.4(4) . . . . ? C36 Fe3 C30 C31 126.5(4) . . . . ? C29 Fe3 C30 C31 -119.7(5) . . . . ? C27 Fe3 C30 C31 -37.7(3) . . . . ? C28 Fe3 C30 C29 37.1(3) . . . . ? C31 Fe3 C30 C29 119.7(5) . . . . ? C34 Fe3 C30 C29 -37.4(12) . . . . ? C33 Fe3 C30 C29 167.2(5) . . . . ? C35 Fe3 C30 C29 -72.2(4) . . . . ? C32 Fe3 C30 C29 -156.9(3) . . . . ? C36 Fe3 C30 C29 -113.8(4) . . . . ? C27 Fe3 C30 C29 81.9(3) . . . . ? C29 C30 C31 C27 0.4(6) . . . . ? Fe3 C30 C31 C27 60.1(4) . . . . ? C29 C30 C31 Fe3 -59.7(4) . . . . ? C28 C27 C31 C30 -1.7(6) . . . . ? C4 C27 C31 C30 -167.5(5) . . . . ? Fe3 C27 C31 C30 -60.0(4) . . . . ? C28 C27 C31 Fe3 58.3(4) . . . . ? C4 C27 C31 Fe3 -107.6(5) . . . . ? C28 Fe3 C31 C30 80.8(4) . . . . ? C34 Fe3 C31 C30 169.8(5) . . . . ? C33 Fe3 C31 C30 -156.7(4) . . . . ? C35 Fe3 C31 C30 -46.2(12) . . . . ? C32 Fe3 C31 C30 -114.4(4) . . . . ? C36 Fe3 C31 C30 -75.0(4) . . . . ? C29 Fe3 C31 C30 37.2(3) . . . . ? C27 Fe3 C31 C30 119.7(5) . . . . ? C28 Fe3 C31 C27 -38.9(3) . . . . ? C30 Fe3 C31 C27 -119.7(5) . . . . ? C34 Fe3 C31 C27 50.1(6) . . . . ? C33 Fe3 C31 C27 83.6(4) . . . . ? C35 Fe3 C31 C27 -165.9(10) . . . . ? C32 Fe3 C31 C27 125.9(3) . . . . ? C36 Fe3 C31 C27 165.3(3) . . . . ? C29 Fe3 C31 C27 -82.5(3) . . . . ? C28 Fe3 C32 C36 -156.1(9) . . . . ? C31 Fe3 C32 C36 129.4(4) . . . . ? C30 Fe3 C32 C36 86.9(4) . . . . ? C34 Fe3 C32 C36 -81.2(4) . . . . ? C33 Fe3 C32 C36 -118.7(5) . . . . ? C35 Fe3 C32 C36 -38.0(4) . . . . ? C29 Fe3 C32 C36 53.1(7) . . . . ? C27 Fe3 C32 C36 171.0(4) . . . . ? C28 Fe3 C32 C33 -37.4(11) . . . . ? C31 Fe3 C32 C33 -111.9(4) . . . . ? C30 Fe3 C32 C33 -154.4(3) . . . . ? C34 Fe3 C32 C33 37.5(4) . . . . ? C35 Fe3 C32 C33 80.7(4) . . . . ? C36 Fe3 C32 C33 118.7(5) . . . . ? C29 Fe3 C32 C33 171.8(5) . . . . ? C27 Fe3 C32 C33 -70.3(4) . . . . ? C36 C32 C33 C34 0.5(7) . . . . ? Fe3 C32 C33 C34 -59.5(4) . . . . ? C36 C32 C33 Fe3 60.0(4) . . . . ? C28 Fe3 C33 C32 168.8(3) . . . . ? C31 Fe3 C33 C32 85.2(4) . . . . ? C30 Fe3 C33 C32 52.6(6) . . . . ? C34 Fe3 C33 C32 -119.3(5) . . . . ? C35 Fe3 C33 C32 -82.1(4) . . . . ? C36 Fe3 C33 C32 -37.7(4) . . . . ? C29 Fe3 C33 C32 -164.2(9) . . . . ? C27 Fe3 C33 C32 128.1(4) . . . . ? C28 Fe3 C33 C34 -71.9(4) . . . . ? C31 Fe3 C33 C34 -155.5(3) . . . . ? C30 Fe3 C33 C34 171.9(4) . . . . ? C35 Fe3 C33 C34 37.2(4) . . . . ? C32 Fe3 C33 C34 119.3(5) . . . . ? C36 Fe3 C33 C34 81.6(4) . . . . ? C29 Fe3 C33 C34 -44.9(11) . . . . ? C27 Fe3 C33 C34 -112.7(4) . . . . ? C32 C33 C34 C35 -0.2(7) . . . . ? Fe3 C33 C34 C35 -60.1(4) . . . . ? C32 C33 C34 Fe3 59.8(4) . . . . ? C28 Fe3 C34 C35 -113.0(4) . . . . ? C31 Fe3 C34 C35 168.5(5) . . . . ? C30 Fe3 C34 C35 -42.9(12) . . . . ? C33 Fe3 C34 C35 119.3(5) . . . . ? C32 Fe3 C34 C35 81.9(4) . . . . ? C36 Fe3 C34 C35 38.5(4) . . . . ? C29 Fe3 C34 C35 -73.2(5) . . . . ? C27 Fe3 C34 C35 -157.1(4) . . . . ? C28 Fe3 C34 C33 127.7(4) . . . . ? C31 Fe3 C34 C33 49.2(6) . . . . ? C30 Fe3 C34 C33 -162.2(10) . . . . ? C35 Fe3 C34 C33 -119.3(5) . . . . ? C32 Fe3 C34 C33 -37.4(4) . . . . ? C36 Fe3 C34 C33 -80.8(4) . . . . ? C29 Fe3 C34 C33 167.4(4) . . . . ? C27 Fe3 C34 C33 83.6(4) . . . . ? C33 C34 C35 C36 -0.1(7) . . . . ? Fe3 C34 C35 C36 -60.0(4) . . . . ? C33 C34 C35 Fe3 59.9(4) . . . . ? C28 Fe3 C35 C34 84.3(4) . . . . ? C31 Fe3 C35 C34 -153.6(10) . . . . ? C30 Fe3 C35 C34 168.7(4) . . . . ? C33 Fe3 C35 C34 -37.6(4) . . . . ? C32 Fe3 C35 C34 -81.0(4) . . . . ? C36 Fe3 C35 C34 -118.3(6) . . . . ? C29 Fe3 C35 C34 127.9(4) . . . . ? C27 Fe3 C35 C34 45.7(7) . . . . ? C28 Fe3 C35 C36 -157.4(4) . . . . ? C31 Fe3 C35 C36 -35.2(13) . . . . ? C30 Fe3 C35 C36 -73.0(5) . . . . ? C34 Fe3 C35 C36 118.3(6) . . . . ? C33 Fe3 C35 C36 80.7(4) . . . . ? C32 Fe3 C35 C36 37.3(4) . . . . ? C29 Fe3 C35 C36 -113.8(4) . . . . ? C27 Fe3 C35 C36 164.0(4) . . . . ? C33 C32 C36 C35 -0.5(7) . . . . ? Fe3 C32 C36 C35 59.3(4) . . . . ? C33 C32 C36 Fe3 -59.8(4) . . . . ? C34 C35 C36 C32 0.4(7) . . . . ? Fe3 C35 C36 C32 -59.6(4) . . . . ? C34 C35 C36 Fe3 60.0(4) . . . . ? C28 Fe3 C36 C32 167.0(5) . . . . ? C31 Fe3 C36 C32 -70.1(5) . . . . ? C30 Fe3 C36 C32 -111.8(4) . . . . ? C34 Fe3 C36 C32 81.5(4) . . . . ? C33 Fe3 C36 C32 37.8(4) . . . . ? C35 Fe3 C36 C32 119.1(6) . . . . ? C29 Fe3 C36 C32 -155.1(4) . . . . ? C27 Fe3 C36 C32 -29.5(11) . . . . ? C28 Fe3 C36 C35 47.9(7) . . . . ? C31 Fe3 C36 C35 170.8(3) . . . . ? C30 Fe3 C36 C35 129.0(4) . . . . ? C34 Fe3 C36 C35 -37.6(4) . . . . ? C33 Fe3 C36 C35 -81.4(4) . . . . ? C32 Fe3 C36 C35 -119.1(6) . . . . ? C29 Fe3 C36 C35 85.8(4) . . . . ? C27 Fe3 C36 C35 -148.6(8) . . . . ? C4 C5 C37 C38 -173.7(6) . . . . ? C6 C5 C37 C38 20.9(9) . . . . ? C4 C5 C37 C41 19.3(7) . . . . ? C6 C5 C37 C41 -146.1(5) . . . . ? C4 C5 C37 Fe4 99.2(5) . . . . ? C6 C5 C37 Fe4 -66.2(6) . . . . ? C41 Fe4 C37 C38 117.3(5) . . . . ? C42 Fe4 C37 C38 -124.6(5) . . . . ? C43 Fe4 C37 C38 -83.7(5) . . . . ? C44 Fe4 C37 C38 -53.3(8) . . . . ? C39 Fe4 C37 C38 37.5(3) . . . . ? C46 Fe4 C37 C38 -166.6(4) . . . . ? C45 Fe4 C37 C38 168.2(8) . . . . ? C40 Fe4 C37 C38 80.3(3) . . . . ? C42 Fe4 C37 C41 118.1(5) . . . . ? C38 Fe4 C37 C41 -117.3(5) . . . . ? C43 Fe4 C37 C41 158.9(5) . . . . ? C44 Fe4 C37 C41 -170.6(7) . . . . ? C39 Fe4 C37 C41 -79.8(3) . . . . ? C46 Fe4 C37 C41 76.0(5) . . . . ? C45 Fe4 C37 C41 50.9(9) . . . . ? C40 Fe4 C37 C41 -37.0(3) . . . . ? C41 Fe4 C37 C5 -113.9(5) . . . . ? C42 Fe4 C37 C5 4.2(6) . . . . ? C38 Fe4 C37 C5 128.7(5) . . . . ? C43 Fe4 C37 C5 45.0(6) . . . . ? C44 Fe4 C37 C5 75.4(8) . . . . ? C39 Fe4 C37 C5 166.3(5) . . . . ? C46 Fe4 C37 C5 -37.9(6) . . . . ? C45 Fe4 C37 C5 -63.0(10) . . . . ? C40 Fe4 C37 C5 -151.0(4) . . . . ? C41 C37 C38 C39 -1.4(6) . . . . ? C5 C37 C38 C39 -169.9(5) . . . . ? Fe4 C37 C38 C39 -59.5(4) . . . . ? C41 C37 C38 Fe4 58.1(3) . . . . ? C5 C37 C38 Fe4 -110.4(6) . . . . ? C41 Fe4 C38 C37 -39.5(3) . . . . ? C42 Fe4 C38 C37 74.1(5) . . . . ? C43 Fe4 C38 C37 113.8(4) . . . . ? C44 Fe4 C38 C37 156.5(4) . . . . ? C39 Fe4 C38 C37 -120.0(5) . . . . ? C46 Fe4 C38 C37 39.1(12) . . . . ? C45 Fe4 C38 C37 -171.9(5) . . . . ? C40 Fe4 C38 C37 -83.3(3) . . . . ? C41 Fe4 C38 C39 80.5(4) . . . . ? C42 Fe4 C38 C39 -165.9(5) . . . . ? C43 Fe4 C38 C39 -126.1(5) . . . . ? C44 Fe4 C38 C39 -83.4(4) . . . . ? C46 Fe4 C38 C39 159.1(10) . . . . ? C45 Fe4 C38 C39 -51.8(7) . . . . ? C37 Fe4 C38 C39 120.0(5) . . . . ? C40 Fe4 C38 C39 36.7(3) . . . . ? C37 C38 C39 C40 0.4(7) . . . . ? Fe4 C38 C39 C40 -59.5(4) . . . . ? C37 C38 C39 Fe4 59.8(4) . . . . ? C41 Fe4 C39 C40 37.4(3) . . . . ? C42 Fe4 C39 C40 161.9(11) . . . . ? C38 Fe4 C39 C40 119.9(5) . . . . ? C43 Fe4 C39 C40 -166.5(4) . . . . ? C44 Fe4 C39 C40 -124.2(4) . . . . ? C46 Fe4 C39 C40 -45.6(8) . . . . ? C45 Fe4 C39 C40 -82.6(4) . . . . ? C37 Fe4 C39 C40 82.6(3) . . . . ? C41 Fe4 C39 C38 -82.4(4) . . . . ? C42 Fe4 C39 C38 42.0(12) . . . . ? C43 Fe4 C39 C38 73.6(5) . . . . ? C44 Fe4 C39 C38 116.0(4) . . . . ? C46 Fe4 C39 C38 -165.5(7) . . . . ? C45 Fe4 C39 C38 157.5(4) . . . . ? C37 Fe4 C39 C38 -37.3(3) . . . . ? C40 Fe4 C39 C38 -119.9(5) . . . . ? C38 C39 C40 C41 0.9(7) . . . . ? Fe4 C39 C40 C41 -57.5(4) . . . . ? C38 C39 C40 Fe4 58.4(4) . . . . ? C41 Fe4 C40 C39 -120.0(5) . . . . ? C42 Fe4 C40 C39 -166.7(8) . . . . ? C38 Fe4 C40 C39 -37.9(3) . . . . ? C43 Fe4 C40 C39 40.7(11) . . . . ? C44 Fe4 C40 C39 75.7(5) . . . . ? C46 Fe4 C40 C39 159.3(4) . . . . ? C45 Fe4 C40 C39 116.0(4) . . . . ? C37 Fe4 C40 C39 -81.8(4) . . . . ? C42 Fe4 C40 C41 -46.7(9) . . . . ? C38 Fe4 C40 C41 82.1(3) . . . . ? C43 Fe4 C40 C41 160.7(10) . . . . ? C44 Fe4 C40 C41 -164.3(4) . . . . ? C39 Fe4 C40 C41 120.0(5) . . . . ? C46 Fe4 C40 C41 -80.7(4) . . . . ? C45 Fe4 C40 C41 -124.0(4) . . . . ? C37 Fe4 C40 C41 38.1(3) . . . . ? C39 C40 C41 C37 -1.8(6) . . . . ? Fe4 C40 C41 C37 -60.3(4) . . . . ? C39 C40 C41 Fe4 58.5(4) . . . . ? C38 C37 C41 C40 1.9(6) . . . . ? C5 C37 C41 C40 172.2(4) . . . . ? Fe4 C37 C41 C40 60.7(4) . . . . ? C38 C37 C41 Fe4 -58.8(4) . . . . ? C5 C37 C41 Fe4 111.5(5) . . . . ? C42 Fe4 C41 C40 159.9(5) . . . . ? C38 Fe4 C41 C40 -81.2(3) . . . . ? C43 Fe4 C41 C40 -167.3(8) . . . . ? C44 Fe4 C41 C40 46.8(11) . . . . ? C39 Fe4 C41 C40 -36.8(3) . . . . ? C46 Fe4 C41 C40 116.8(4) . . . . ? C45 Fe4 C41 C40 76.3(4) . . . . ? C37 Fe4 C41 C40 -119.9(5) . . . . ? C42 Fe4 C41 C37 -80.2(5) . . . . ? C38 Fe4 C41 C37 38.6(3) . . . . ? C43 Fe4 C41 C37 -47.4(9) . . . . ? C44 Fe4 C41 C37 166.7(10) . . . . ? C39 Fe4 C41 C37 83.1(3) . . . . ? C46 Fe4 C41 C37 -123.3(4) . . . . ? C45 Fe4 C41 C37 -163.8(4) . . . . ? C40 Fe4 C41 C37 119.9(5) . . . . ? C41 Fe4 C42 C43 158.5(5) . . . . ? C38 Fe4 C42 C43 74.1(6) . . . . ? C44 Fe4 C42 C43 -38.9(5) . . . . ? C39 Fe4 C42 C43 41.6(14) . . . . ? C46 Fe4 C42 C43 -121.1(8) . . . . ? C45 Fe4 C42 C43 -81.6(6) . . . . ? C37 Fe4 C42 C43 115.2(5) . . . . ? C40 Fe4 C42 C43 -168.0(6) . . . . ? C41 Fe4 C42 C46 -80.4(6) . . . . ? C38 Fe4 C42 C46 -164.9(5) . . . . ? C43 Fe4 C42 C46 121.1(8) . . . . ? C44 Fe4 C42 C46 82.2(6) . . . . ? C39 Fe4 C42 C46 162.7(9) . . . . ? C45 Fe4 C42 C46 39.5(5) . . . . ? C37 Fe4 C42 C46 -123.7(5) . . . . ? C40 Fe4 C42 C46 -46.9(10) . . . . ? C46 C42 C43 C44 0.8(10) . . . . ? Fe4 C42 C43 C44 60.1(6) . . . . ? C46 C42 C43 Fe4 -59.3(6) . . . . ? C41 Fe4 C43 C42 -47.1(11) . . . . ? C38 Fe4 C43 C42 -124.2(6) . . . . ? C44 Fe4 C43 C42 118.0(9) . . . . ? C39 Fe4 C43 C42 -165.7(5) . . . . ? C46 Fe4 C43 C42 37.6(6) . . . . ? C45 Fe4 C43 C42 81.5(6) . . . . ? C37 Fe4 C43 C42 -81.2(6) . . . . ? C40 Fe4 C43 C42 162.9(9) . . . . ? C41 Fe4 C43 C44 -165.1(6) . . . . ? C42 Fe4 C43 C44 -118.0(9) . . . . ? C38 Fe4 C43 C44 117.8(5) . . . . ? C39 Fe4 C43 C44 76.3(6) . . . . ? C46 Fe4 C43 C44 -80.4(6) . . . . ? C45 Fe4 C43 C44 -36.5(5) . . . . ? C37 Fe4 C43 C44 160.8(5) . . . . ? C40 Fe4 C43 C44 44.9(13) . . . . ? C42 C43 C44 C45 -0.1(9) . . . . ? Fe4 C43 C44 C45 60.0(5) . . . . ? C42 C43 C44 Fe4 -60.1(6) . . . . ? C41 Fe4 C44 C45 38.9(13) . . . . ? C42 Fe4 C44 C45 -82.2(6) . . . . ? C38 Fe4 C44 C45 159.8(4) . . . . ? C43 Fe4 C44 C45 -119.6(8) . . . . ? C39 Fe4 C44 C45 116.0(5) . . . . ? C46 Fe4 C44 C45 -37.0(5) . . . . ? C37 Fe4 C44 C45 -162.3(5) . . . . ? C40 Fe4 C44 C45 74.9(6) . . . . ? C41 Fe4 C44 C43 158.5(9) . . . . ? C42 Fe4 C44 C43 37.4(6) . . . . ? C38 Fe4 C44 C43 -80.6(7) . . . . ? C39 Fe4 C44 C43 -124.3(6) . . . . ? C46 Fe4 C44 C43 82.6(7) . . . . ? C45 Fe4 C44 C43 119.6(8) . . . . ? C37 Fe4 C44 C43 -42.7(10) . . . . ? C40 Fe4 C44 C43 -165.5(6) . . . . ? C43 C44 C45 C46 -0.7(8) . . . . ? Fe4 C44 C45 C46 58.3(5) . . . . ? C43 C44 C45 Fe4 -59.0(5) . . . . ? C41 Fe4 C45 C44 -166.5(4) . . . . ? C42 Fe4 C45 C44 80.8(6) . . . . ? C38 Fe4 C45 C44 -45.1(8) . . . . ? C43 Fe4 C45 C44 38.0(6) . . . . ? C39 Fe4 C45 C44 -82.2(5) . . . . ? C46 Fe4 C45 C44 121.1(7) . . . . ? C37 Fe4 C45 C44 153.6(7) . . . . ? C40 Fe4 C45 C44 -124.5(5) . . . . ? C41 Fe4 C45 C46 72.4(6) . . . . ? C42 Fe4 C45 C46 -40.3(6) . . . . ? C38 Fe4 C45 C46 -166.2(6) . . . . ? C43 Fe4 C45 C46 -83.1(6) . . . . ? C44 Fe4 C45 C46 -121.1(7) . . . . ? C39 Fe4 C45 C46 156.7(5) . . . . ? C37 Fe4 C45 C46 32.5(11) . . . . ? C40 Fe4 C45 C46 114.4(5) . . . . ? C44 C45 C46 C42 1.1(8) . . . . ? Fe4 C45 C46 C42 59.7(5) . . . . ? C44 C45 C46 Fe4 -58.6(5) . . . . ? C43 C42 C46 C45 -1.2(9) . . . . ? Fe4 C42 C46 C45 -60.9(5) . . . . ? C43 C42 C46 Fe4 59.6(6) . . . . ? C41 Fe4 C46 C45 -126.5(4) . . . . ? C42 Fe4 C46 C45 115.6(8) . . . . ? C38 Fe4 C46 C45 160.8(9) . . . . ? C43 Fe4 C46 C45 80.0(5) . . . . ? C44 Fe4 C46 C45 35.8(4) . . . . ? C39 Fe4 C46 C45 -52.4(9) . . . . ? C37 Fe4 C46 C45 -169.1(4) . . . . ? C40 Fe4 C46 C45 -84.3(5) . . . . ? C41 Fe4 C46 C42 117.9(6) . . . . ? C38 Fe4 C46 C42 45.1(13) . . . . ? C43 Fe4 C46 C42 -35.6(5) . . . . ? C44 Fe4 C46 C42 -79.9(6) . . . . ? C39 Fe4 C46 C42 -168.0(7) . . . . ? C45 Fe4 C46 C42 -115.6(8) . . . . ? C37 Fe4 C46 C42 75.3(6) . . . . ? C40 Fe4 C46 C42 160.0(5) . . . . ? C1 C6 C47 C51 -53.7(8) . . . . ? C5 C6 C47 C51 126.8(6) . . . . ? C1 C6 C47 C48 134.3(5) . . . . ? C5 C6 C47 C48 -45.3(7) . . . . ? C1 C6 C47 Fe5 46.2(8) . . . . ? C5 C6 C47 Fe5 -133.4(5) . . . . ? C49 Fe5 C47 C51 -82.1(3) . . . . ? C48 Fe5 C47 C51 -120.7(4) . . . . ? C53 Fe5 C47 C51 170.9(3) . . . . ? C55 Fe5 C47 C51 37.7(7) . . . . ? C54 Fe5 C47 C51 -142.0(8) . . . . ? C56 Fe5 C47 C51 81.6(4) . . . . ? C50 Fe5 C47 C51 -37.8(3) . . . . ? C52 Fe5 C47 C51 126.4(4) . . . . ? C49 Fe5 C47 C48 38.6(3) . . . . ? C53 Fe5 C47 C48 -68.4(4) . . . . ? C55 Fe5 C47 C48 158.5(6) . . . . ? C54 Fe5 C47 C48 -21.2(9) . . . . ? C56 Fe5 C47 C48 -157.7(4) . . . . ? C50 Fe5 C47 C48 82.9(3) . . . . ? C52 Fe5 C47 C48 -112.8(4) . . . . ? C51 Fe5 C47 C48 120.7(4) . . . . ? C49 Fe5 C47 C6 151.4(6) . . . . ? C48 Fe5 C47 C6 112.8(6) . . . . ? C53 Fe5 C47 C6 44.4(6) . . . . ? C55 Fe5 C47 C6 -88.8(8) . . . . ? C54 Fe5 C47 C6 91.5(9) . . . . ? C56 Fe5 C47 C6 -44.9(6) . . . . ? C50 Fe5 C47 C6 -164.3(6) . . . . ? C52 Fe5 C47 C6 0.0(6) . . . . ? C51 Fe5 C47 C6 -126.5(7) . . . . ? C51 C47 C48 C49 -4.3(6) . . . . ? C6 C47 C48 C49 169.5(5) . . . . ? Fe5 C47 C48 C49 -60.5(4) . . . . ? C51 C47 C48 Fe5 56.2(4) . . . . ? C6 C47 C48 Fe5 -130.1(5) . . . . ? C53 Fe5 C48 C49 -110.8(4) . . . . ? C55 Fe5 C48 C49 -38.9(8) . . . . ? C54 Fe5 C48 C49 -69.4(4) . . . . ? C56 Fe5 C48 C49 175.7(6) . . . . ? C50 Fe5 C48 C49 37.9(3) . . . . ? C52 Fe5 C48 C49 -152.6(4) . . . . ? C51 Fe5 C48 C49 81.4(4) . . . . ? C47 Fe5 C48 C49 118.0(5) . . . . ? C49 Fe5 C48 C47 -118.0(5) . . . . ? C53 Fe5 C48 C47 131.2(3) . . . . ? C55 Fe5 C48 C47 -156.9(6) . . . . ? C54 Fe5 C48 C47 172.6(3) . . . . ? C56 Fe5 C48 C47 57.8(8) . . . . ? C50 Fe5 C48 C47 -80.1(3) . . . . ? C52 Fe5 C48 C47 89.4(4) . . . . ? C51 Fe5 C48 C47 -36.6(3) . . . . ? C47 C48 C49 C50 2.4(6) . . . . ? Fe5 C48 C49 C50 -60.2(4) . . . . ? C47 C48 C49 Fe5 62.6(4) . . . . ? C53 Fe5 C49 C48 85.9(4) . . . . ? C55 Fe5 C49 C48 164.6(3) . . . . ? C54 Fe5 C49 C48 126.2(4) . . . . ? C56 Fe5 C49 C48 -175.4(7) . . . . ? C50 Fe5 C49 C48 -119.0(5) . . . . ? C52 Fe5 C49 C48 61.0(7) . . . . ? C51 Fe5 C49 C48 -81.8(3) . . . . ? C47 Fe5 C49 C48 -38.4(3) . . . . ? C48 Fe5 C49 C50 119.0(5) . . . . ? C53 Fe5 C49 C50 -155.1(4) . . . . ? C55 Fe5 C49 C50 -76.3(4) . . . . ? C54 Fe5 C49 C50 -114.7(4) . . . . ? C56 Fe5 C49 C50 -56.3(8) . . . . ? C52 Fe5 C49 C50 -179.9(5) . . . . ? C51 Fe5 C49 C50 37.2(3) . . . . ? C47 Fe5 C49 C50 80.6(3) . . . . ? C48 C49 C50 C51 0.5(6) . . . . ? Fe5 C49 C50 C51 -59.1(4) . . . . ? C48 C49 C50 Fe5 59.6(4) . . . . ? C49 Fe5 C50 C51 119.8(5) . . . . ? C48 Fe5 C50 C51 81.7(3) . . . . ? C53 Fe5 C50 C51 169.2(5) . . . . ? C55 Fe5 C50 C51 -119.6(3) . . . . ? C54 Fe5 C50 C51 -161.1(3) . . . . ? C56 Fe5 C50 C51 -80.5(4) . . . . ? C52 Fe5 C50 C51 -60.4(11) . . . . ? C47 Fe5 C50 C51 37.6(3) . . . . ? C48 Fe5 C50 C49 -38.0(3) . . . . ? C53 Fe5 C50 C49 49.4(6) . . . . ? C55 Fe5 C50 C49 120.6(4) . . . . ? C54 Fe5 C50 C49 79.1(4) . . . . ? C56 Fe5 C50 C49 159.7(3) . . . . ? C52 Fe5 C50 C49 179.9(9) . . . . ? C51 Fe5 C50 C49 -119.8(5) . . . . ? C47 Fe5 C50 C49 -82.1(3) . . . . ? C49 C50 C51 C47 -3.2(6) . . . . ? Fe5 C50 C51 C47 -61.3(4) . . . . ? C49 C50 C51 Fe5 58.1(4) . . . . ? C48 C47 C51 C50 4.6(6) . . . . ? C6 C47 C51 C50 -168.4(5) . . . . ? Fe5 C47 C51 C50 59.9(4) . . . . ? C48 C47 C51 Fe5 -55.3(3) . . . . ? C6 C47 C51 Fe5 131.7(6) . . . . ? C49 Fe5 C51 C50 -37.7(3) . . . . ? C48 Fe5 C51 C50 -81.9(4) . . . . ? C53 Fe5 C51 C50 -154.0(11) . . . . ? C55 Fe5 C51 C50 76.9(4) . . . . ? C54 Fe5 C51 C50 38.1(6) . . . . ? C56 Fe5 C51 C50 121.2(4) . . . . ? C52 Fe5 C51 C50 163.2(4) . . . . ? C47 Fe5 C51 C50 -119.0(5) . . . . ? C49 Fe5 C51 C47 81.3(3) . . . . ? C48 Fe5 C51 C47 37.1(3) . . . . ? C53 Fe5 C51 C47 -35.1(12) . . . . ? C55 Fe5 C51 C47 -164.1(3) . . . . ? C54 Fe5 C51 C47 157.1(5) . . . . ? C56 Fe5 C51 C47 -119.8(3) . . . . ? C50 Fe5 C51 C47 119.0(5) . . . . ? C52 Fe5 C51 C47 -77.9(4) . . . . ? C49 Fe5 C52 C56 154.4(5) . . . . ? C48 Fe5 C52 C56 -162.8(3) . . . . ? C53 Fe5 C52 C56 119.1(6) . . . . ? C55 Fe5 C52 C56 38.1(4) . . . . ? C54 Fe5 C52 C56 81.5(4) . . . . ? C50 Fe5 C52 C56 -25.4(11) . . . . ? C51 Fe5 C52 C56 -73.8(5) . . . . ? C47 Fe5 C52 C56 -117.3(4) . . . . ? C49 Fe5 C52 C53 35.3(7) . . . . ? C48 Fe5 C52 C53 78.1(4) . . . . ? C55 Fe5 C52 C53 -81.0(4) . . . . ? C54 Fe5 C52 C53 -37.6(4) . . . . ? C56 Fe5 C52 C53 -119.1(6) . . . . ? C50 Fe5 C52 C53 -144.5(9) . . . . ? C51 Fe5 C52 C53 167.1(4) . . . . ? C47 Fe5 C52 C53 123.6(4) . . . . ? C56 C52 C53 C54 0.9(7) . . . . ? Fe5 C52 C53 C54 59.8(4) . . . . ? C56 C52 C53 Fe5 -59.0(4) . . . . ? C49 Fe5 C53 C54 77.5(4) . . . . ? C48 Fe5 C53 C54 120.7(4) . . . . ? C55 Fe5 C53 C54 -37.5(4) . . . . ? C56 Fe5 C53 C54 -81.5(4) . . . . ? C50 Fe5 C53 C54 43.7(7) . . . . ? C52 Fe5 C53 C54 -119.2(6) . . . . ? C51 Fe5 C53 C54 -171.2(10) . . . . ? C47 Fe5 C53 C54 160.2(4) . . . . ? C49 Fe5 C53 C52 -163.4(4) . . . . ? C48 Fe5 C53 C52 -120.1(4) . . . . ? C55 Fe5 C53 C52 81.7(4) . . . . ? C54 Fe5 C53 C52 119.2(6) . . . . ? C56 Fe5 C53 C52 37.7(4) . . . . ? C50 Fe5 C53 C52 162.9(5) . . . . ? C51 Fe5 C53 C52 -52.0(13) . . . . ? C47 Fe5 C53 C52 -80.6(5) . . . . ? C52 C53 C54 C55 -0.5(7) . . . . ? Fe5 C53 C54 C55 59.6(4) . . . . ? C52 C53 C54 Fe5 -60.1(4) . . . . ? C49 Fe5 C54 C55 124.5(4) . . . . ? C48 Fe5 C54 C55 163.5(4) . . . . ? C53 Fe5 C54 C55 -119.1(6) . . . . ? C56 Fe5 C54 C55 -37.5(4) . . . . ? C50 Fe5 C54 C55 83.3(4) . . . . ? C52 Fe5 C54 C55 -81.3(4) . . . . ? C51 Fe5 C54 C55 57.0(7) . . . . ? C47 Fe5 C54 C55 179.8(7) . . . . ? C49 Fe5 C54 C53 -116.5(4) . . . . ? C48 Fe5 C54 C53 -77.5(4) . . . . ? C55 Fe5 C54 C53 119.1(6) . . . . ? C56 Fe5 C54 C53 81.5(4) . . . . ? C50 Fe5 C54 C53 -157.7(4) . . . . ? C52 Fe5 C54 C53 37.8(4) . . . . ? C51 Fe5 C54 C53 176.0(4) . . . . ? C47 Fe5 C54 C53 -61.1(9) . . . . ? C53 C54 C55 C56 0.0(7) . . . . ? Fe5 C54 C55 C56 59.4(4) . . . . ? C53 C54 C55 Fe5 -59.4(4) . . . . ? C49 Fe5 C55 C54 -70.4(5) . . . . ? C48 Fe5 C55 C54 -41.6(9) . . . . ? C53 Fe5 C55 C54 37.8(4) . . . . ? C56 Fe5 C55 C54 119.8(6) . . . . ? C50 Fe5 C55 C54 -111.7(4) . . . . ? C52 Fe5 C55 C54 81.8(4) . . . . ? C51 Fe5 C55 C54 -152.5(4) . . . . ? C47 Fe5 C55 C54 -179.9(5) . . . . ? C49 Fe5 C55 C56 169.8(4) . . . . ? C48 Fe5 C55 C56 -161.3(6) . . . . ? C53 Fe5 C55 C56 -82.0(4) . . . . ? C54 Fe5 C55 C56 -119.8(6) . . . . ? C50 Fe5 C55 C56 128.6(4) . . . . ? C52 Fe5 C55 C56 -38.0(4) . . . . ? C51 Fe5 C55 C56 87.7(4) . . . . ? C47 Fe5 C55 C56 60.4(8) . . . . ? C53 C52 C56 C55 -0.9(7) . . . . ? Fe5 C52 C56 C55 -59.6(4) . . . . ? C53 C52 C56 Fe5 58.7(4) . . . . ? C54 C55 C56 C52 0.6(7) . . . . ? Fe5 C55 C56 C52 60.0(4) . . . . ? C54 C55 C56 Fe5 -59.5(4) . . . . ? C49 Fe5 C56 C52 -145.2(7) . . . . ? C48 Fe5 C56 C52 43.1(8) . . . . ? C53 Fe5 C56 C52 -37.8(4) . . . . ? C55 Fe5 C56 C52 -118.6(6) . . . . ? C54 Fe5 C56 C52 -81.5(4) . . . . ? C50 Fe5 C56 C52 172.3(4) . . . . ? C51 Fe5 C56 C52 129.0(4) . . . . ? C47 Fe5 C56 C52 85.6(4) . . . . ? C49 Fe5 C56 C55 -26.7(9) . . . . ? C48 Fe5 C56 C55 161.6(6) . . . . ? C53 Fe5 C56 C55 80.8(4) . . . . ? C54 Fe5 C56 C55 37.1(4) . . . . ? C50 Fe5 C56 C55 -69.1(5) . . . . ? C52 Fe5 C56 C55 118.6(6) . . . . ? C51 Fe5 C56 C55 -112.5(4) . . . . ? C47 Fe5 C56 C55 -155.8(4) . . . . ? C6S C1S C2S C3S 3.1(10) . . . . ? Cl1S C1S C2S C3S -178.3(5) . . . . ? C6S C1S C2S Cl2S -179.5(5) . . . . ? Cl1S C1S C2S Cl2S -1.0(8) . . . . ? C1S C2S C3S C4S -2.0(11) . . . . ? Cl2S C2S C3S C4S -179.4(6) . . . . ? C2S C3S C4S C5S 0.1(11) . . . . ? C3S C4S C5S C6S 0.7(11) . . . . ? C4S C5S C6S C1S 0.6(10) . . . . ? C2S C1S C6S C5S -2.5(11) . . . . ? Cl1S C1S C6S C5S 179.0(5) . . . . ? C6T C1T C2T C3T 0.0 . . . . ? Cl1T C1T C2T C3T 179.7(13) . . . . ? C6T C1T C2T Cl2T -179.0(12) . . . . ? Cl1T C1T C2T Cl2T 0.8(7) . . . . ? C1T C2T C3T C4T 0.0 . . . . ? Cl2T C2T C3T C4T 179.0(12) . . . . ? C2T C3T C4T C5T 0.0 . . . . ? C3T C4T C5T C6T 0.0 . . . . ? C4T C5T C6T C1T 0.0 . . . . ? C2T C1T C6T C5T 0.0 . . . . ? Cl1T C1T C6T C5T -179.7(13) . . . . ? data_4 _database_code_depnum_ccdc_archive 'CCDC 603719' _chemical_name_systematic ; 1,2-dibromo-3,4,6-triferrocenylbenzene, dichloromethane solvate ; _chemical_name_common ? _chemical_melting_point 443 _chemical_formula_moiety 'C36 H28 Br2 Fe3, 0.5(C H2 Cl2)' _chemical_formula_sum 'C36.50 H29 Br2 Cl Fe3' _chemical_formula_weight 830.42 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9153(3) _cell_length_b 11.6153(3) _cell_length_c 13.5364(4) _cell_angle_alpha 113.980(1) _cell_angle_beta 98.956(1) _cell_angle_gamma 98.170(1) _cell_volume 1508.32(7) _cell_formula_units_Z 2 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 4484 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 22.5 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.828 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 826 _exptl_absorpt_coefficient_mu 4.188 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.368 _exptl_absorpt_correction_T_max 0.630 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1990)' _exptl_special_details ; ISOR restraints on all C. C3---C7 bond distance restrained and C7 refined with isotropic displacement parameter. Highest residual peak in the vicinity of Br2 ; _diffrn_ambient_temperature 133(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 SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number 0 _diffrn_reflns_number 7536 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_sigmaI/netI 0.0549 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.54 _diffrn_reflns_theta_max 25.50 _diffrn_measured_fraction_theta_max 0.859 _diffrn_reflns_theta_full 22.46 _diffrn_measured_fraction_theta_full 0.980 _reflns_number_total 4826 _reflns_number_gt 4110 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART v5.052d (Bruker, 2001)' _computing_cell_refinement 'SAINT v5.04 (Bruker, 2001)' _computing_data_reduction 'SAINT v5.04 (Bruker, 2001)' _computing_structure_solution 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_molecular_graphics 'SHELXTL v.6.10 (Sheldrick, 2000)' _computing_publication_material 'SHELXTL v.6.10 (Sheldrick, 2000)' _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^)+(0.0623P)^2^+2.6030P] 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 4826 _refine_ls_number_parameters 393 _refine_ls_number_restraints 220 _refine_ls_R_factor_all 0.0522 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1141 _refine_ls_wR_factor_gt 0.1083 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.594 _refine_diff_density_min -1.021 _refine_diff_density_rms 0.124 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 Br1 Br 0.68834(5) 0.85952(4) 0.67618(4) 0.02146(15) Uani 1 1 d . . . Br2 Br 0.64101(5) 0.62716(5) 0.42832(4) 0.02246(15) Uani 1 1 d . . . Fe1 Fe 0.79552(6) 0.34887(7) 0.30578(5) 0.01953(18) Uani 1 1 d . . . Fe2 Fe 0.63256(6) 0.21536(6) 0.70784(5) 0.01726(18) Uani 1 1 d . . . Fe3 Fe 0.81979(7) 0.80339(7) 1.02236(5) 0.02204(19) Uani 1 1 d . . . C1 C 0.6996(4) 0.6905(4) 0.6582(4) 0.0155(9) Uani 1 1 d U . . C2 C 0.6836(4) 0.5907(4) 0.5522(3) 0.0142(9) Uani 1 1 d U . . C3 C 0.6941(4) 0.4623(4) 0.5331(3) 0.0169(10) Uani 1 1 d DU . . C4 C 0.7084(4) 0.4416(4) 0.6317(4) 0.0146(9) Uani 1 1 d U . . C5 C 0.7213(4) 0.5430(4) 0.7360(4) 0.0157(9) Uani 1 1 d U . . H5A H 0.7307 0.5250 0.7988 0.019 Uiso 1 1 calc R . . C6 C 0.7211(4) 0.6682(4) 0.7527(4) 0.0168(10) Uani 1 1 d U . . C7 C 0.6894(4) 0.3540(3) 0.4218(3) 0.0084(8) Uiso 1 1 d D . . C8 C 0.6098(5) 0.3140(5) 0.3198(4) 0.0243(11) Uani 1 1 d U . . H8A H 0.5425 0.3572 0.3018 0.029 Uiso 1 1 calc R . . C9 C 0.6376(5) 0.1994(5) 0.2443(4) 0.0270(11) Uani 1 1 d U . . H9A H 0.5927 0.1474 0.1641 0.032 Uiso 1 1 calc R . . C10 C 0.7414(5) 0.1713(5) 0.3030(4) 0.0259(11) Uani 1 1 d U . . H10A H 0.7812 0.0959 0.2717 0.031 Uiso 1 1 calc R . . C11 C 0.7773(4) 0.2709(4) 0.4143(4) 0.0195(10) Uani 1 1 d U . . H11A H 0.8459 0.2782 0.4762 0.023 Uiso 1 1 calc R . . C12 C 0.9846(5) 0.4346(5) 0.3410(5) 0.0337(13) Uani 1 1 d U . . H12A H 1.0527 0.4402 0.4026 0.040 Uiso 1 1 calc R . . C13 C 0.9104(5) 0.5261(5) 0.3485(5) 0.0329(13) Uani 1 1 d U . . H13A H 0.9165 0.6077 0.4162 0.040 Uiso 1 1 calc R . . C14 C 0.8242(6) 0.4821(6) 0.2432(5) 0.0379(14) Uani 1 1 d U . . H14A H 0.7596 0.5275 0.2240 0.045 Uiso 1 1 calc R . . C15 C 0.8456(6) 0.3628(6) 0.1708(5) 0.0358(13) Uani 1 1 d U . . H15A H 0.7994 0.3089 0.0912 0.043 Uiso 1 1 calc R . . C16 C 0.9458(5) 0.3329(6) 0.2321(5) 0.0335(13) Uani 1 1 d U . . H16A H 0.9821 0.2547 0.2027 0.040 Uiso 1 1 calc R . . C17 C 0.7106(4) 0.3106(4) 0.6242(4) 0.0157(9) Uani 1 1 d U . . C18 C 0.6255(4) 0.1910(4) 0.5483(4) 0.0170(10) Uani 1 1 d U . . H18A H 0.5473 0.1805 0.4930 0.020 Uiso 1 1 calc R . . C19 C 0.6695(4) 0.0891(4) 0.5640(4) 0.0192(10) Uani 1 1 d U . . H19A H 0.6288 -0.0052 0.5215 0.023 Uiso 1 1 calc R . . C20 C 0.7829(5) 0.1455(5) 0.6508(4) 0.0211(10) Uani 1 1 d U . . H20A H 0.8352 0.0973 0.6804 0.025 Uiso 1 1 calc R . . C21 C 0.8081(4) 0.2818(4) 0.6891(4) 0.0178(10) Uani 1 1 d U . . H21A H 0.8811 0.3463 0.7501 0.021 Uiso 1 1 calc R . . C22 C 0.4507(5) 0.2059(5) 0.7311(4) 0.0270(12) Uani 1 1 d U . . H22A H 0.3724 0.1922 0.6746 0.032 Uiso 1 1 calc R . . C23 C 0.5014(5) 0.1076(5) 0.7474(4) 0.0244(11) Uani 1 1 d U . . H23A H 0.4649 0.0124 0.7044 0.029 Uiso 1 1 calc R . . C24 C 0.6133(5) 0.1674(5) 0.8358(4) 0.0277(12) Uani 1 1 d U . . H24A H 0.6690 0.1221 0.8659 0.033 Uiso 1 1 calc R . . C25 C 0.6318(6) 0.3039(5) 0.8728(4) 0.0330(13) Uani 1 1 d U . . H25A H 0.7030 0.3714 0.9336 0.040 Uiso 1 1 calc R . . C26 C 0.5314(5) 0.3274(5) 0.8083(4) 0.0312(12) Uani 1 1 d U . . H26A H 0.5197 0.4141 0.8157 0.037 Uiso 1 1 calc R . . C27 C 0.7280(4) 0.7718(4) 0.8658(4) 0.0181(10) Uani 1 1 d U . . C28 C 0.6380(5) 0.7644(5) 0.9311(4) 0.0256(11) Uani 1 1 d U . . H28A H 0.5684 0.6877 0.9125 0.031 Uiso 1 1 calc R . . C29 C 0.6655(5) 0.8853(5) 1.0274(4) 0.0325(13) Uani 1 1 d U . . H29A H 0.6186 0.9087 1.0881 0.039 Uiso 1 1 calc R . . C30 C 0.7712(5) 0.9668(5) 1.0213(4) 0.0315(12) Uani 1 1 d U . . H30A H 0.8122 1.0577 1.0776 0.038 Uiso 1 1 calc R . . C31 C 0.8109(5) 0.8966(5) 0.9230(4) 0.0225(11) Uani 1 1 d U . . H31A H 0.8839 0.9297 0.8981 0.027 Uiso 1 1 calc R . . C32 C 1.0054(5) 0.7937(6) 1.0661(5) 0.0365(14) Uani 1 1 d U . . H32A H 1.0782 0.8253 1.0400 0.044 Uiso 1 1 calc R . . C33 C 0.9253(6) 0.6676(6) 1.0131(5) 0.0381(14) Uani 1 1 d U . . H33A H 0.9318 0.5946 0.9434 0.046 Uiso 1 1 calc R . . C34 C 0.8348(6) 0.6635(6) 1.0763(5) 0.0434(15) Uani 1 1 d U . . H34A H 0.7659 0.5869 1.0594 0.052 Uiso 1 1 calc R . . C35 C 0.8586(6) 0.7869(6) 1.1674(4) 0.0416(15) Uani 1 1 d U . . H35A H 0.8094 0.8124 1.2264 0.050 Uiso 1 1 calc R . . C36 C 0.9636(6) 0.8679(6) 1.1613(4) 0.0367(14) Uani 1 1 d U . . H36A H 1.0023 0.9603 1.2150 0.044 Uiso 1 1 calc R . . C37 C 0.9532(11) 0.9579(11) 0.4631(10) 0.053(3) Uani 0.50 1 d PDU A -1 H37A H 0.9576 0.8941 0.3889 0.063 Uiso 0.50 1 calc PR A -1 H37B H 0.8653 0.9711 0.4586 0.063 Uiso 0.50 1 calc PR A -1 Cl1 Cl 1.0596(5) 1.1046(4) 0.5006(5) 0.0687(12) Uani 0.50 1 d PD A -1 Cl2 Cl 0.9907(4) 0.8980(4) 0.5613(4) 0.0564(10) Uani 0.50 1 d PD A -1 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 Br1 0.0262(3) 0.0167(3) 0.0218(3) 0.0081(2) 0.00401(19) 0.0085(2) Br2 0.0284(3) 0.0252(3) 0.0172(3) 0.0113(2) 0.00425(19) 0.0117(2) Fe1 0.0161(4) 0.0238(4) 0.0170(4) 0.0071(3) 0.0047(3) 0.0044(3) Fe2 0.0187(4) 0.0186(4) 0.0164(3) 0.0083(3) 0.0051(3) 0.0069(3) Fe3 0.0228(4) 0.0253(4) 0.0143(4) 0.0064(3) 0.0030(3) 0.0029(3) C1 0.012(2) 0.014(2) 0.020(2) 0.0057(19) 0.0044(17) 0.0062(18) C2 0.013(2) 0.022(2) 0.011(2) 0.0097(18) 0.0022(17) 0.0062(18) C3 0.011(2) 0.019(2) 0.020(2) 0.0080(19) 0.0030(18) 0.0027(18) C4 0.008(2) 0.013(2) 0.019(2) 0.0032(18) 0.0016(17) 0.0019(17) C5 0.016(2) 0.017(2) 0.016(2) 0.0087(19) 0.0041(17) 0.0034(18) C6 0.011(2) 0.020(2) 0.017(2) 0.0052(19) 0.0035(17) 0.0066(18) C8 0.017(2) 0.024(3) 0.029(3) 0.009(2) 0.009(2) 0.002(2) C9 0.022(3) 0.027(3) 0.021(3) 0.002(2) 0.003(2) 0.001(2) C10 0.029(3) 0.021(2) 0.025(3) 0.006(2) 0.010(2) 0.006(2) C11 0.019(2) 0.025(2) 0.016(2) 0.009(2) 0.0070(18) 0.007(2) C12 0.021(3) 0.040(3) 0.035(3) 0.013(3) 0.010(2) 0.001(2) C13 0.029(3) 0.031(3) 0.040(3) 0.016(2) 0.016(2) 0.001(2) C14 0.041(3) 0.045(3) 0.044(3) 0.031(3) 0.021(3) 0.013(3) C15 0.039(3) 0.046(3) 0.028(3) 0.019(3) 0.016(2) 0.008(3) C16 0.025(3) 0.037(3) 0.038(3) 0.011(2) 0.019(2) 0.008(2) C17 0.012(2) 0.022(2) 0.019(2) 0.0118(19) 0.0070(18) 0.0072(18) C18 0.017(2) 0.017(2) 0.016(2) 0.0058(18) 0.0044(18) 0.0031(18) C19 0.021(2) 0.016(2) 0.021(2) 0.0069(19) 0.0082(19) 0.0064(19) C20 0.019(2) 0.024(2) 0.026(3) 0.014(2) 0.0083(19) 0.009(2) C21 0.016(2) 0.022(2) 0.016(2) 0.0087(19) 0.0016(18) 0.0052(19) C22 0.026(3) 0.036(3) 0.033(3) 0.021(2) 0.020(2) 0.017(2) C23 0.028(3) 0.026(3) 0.027(3) 0.015(2) 0.014(2) 0.010(2) C24 0.034(3) 0.035(3) 0.024(3) 0.019(2) 0.011(2) 0.011(2) C25 0.043(3) 0.035(3) 0.018(3) 0.009(2) 0.011(2) 0.004(2) C26 0.042(3) 0.032(3) 0.032(3) 0.017(2) 0.024(2) 0.017(2) C27 0.018(2) 0.019(2) 0.017(2) 0.0066(19) 0.0051(18) 0.0084(19) C28 0.023(3) 0.030(3) 0.021(2) 0.008(2) 0.004(2) 0.007(2) C29 0.029(3) 0.038(3) 0.023(3) 0.005(2) 0.009(2) 0.010(2) C30 0.041(3) 0.020(3) 0.024(3) 0.001(2) 0.006(2) 0.008(2) C31 0.029(3) 0.019(2) 0.017(2) 0.007(2) 0.004(2) 0.005(2) C32 0.025(3) 0.049(3) 0.032(3) 0.018(3) -0.004(2) 0.011(3) C33 0.047(3) 0.038(3) 0.026(3) 0.013(2) -0.003(2) 0.015(3) C34 0.053(4) 0.039(3) 0.035(3) 0.023(3) -0.003(3) -0.003(3) C35 0.052(4) 0.055(4) 0.018(3) 0.019(3) 0.006(2) 0.005(3) C36 0.043(3) 0.038(3) 0.018(3) 0.008(2) -0.007(2) 0.004(3) C37 0.040(6) 0.068(8) 0.047(7) 0.020(6) 0.014(5) 0.017(6) Cl1 0.085(3) 0.063(3) 0.074(3) 0.032(3) 0.037(3) 0.039(3) Cl2 0.063(3) 0.044(2) 0.051(2) 0.0047(19) 0.0203(19) 0.0204(18) _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. Centroids of the cyclopentadienyl rings: C7--C11 = C100: 0.6911 0.2619 0.3406 C12--C16 = C101: 0.9021 0.4277 0.2671 C17--C21 = C102: 0.7193 0.2036 0.6153 C22--C26 = C103: 0.5457 0.2224 0.7991 C27--C31 = C104: 0.7227 0.8570 0.9537 C32--C36 = C105: 0.9175 0.7559 1.0968 Fe---centroid distances: Fe1 C101 1.656 Fe1 C100 1.664 Fe2 C103 1.654 Fe2 C102 1.660 Fe3 C104 1.651 Fe3 C105 1.656 Centroid---Fe---centroid angles: C101 Fe1 C100 176.7 C103 Fe2 C102 178.3 C104 Fe3 C105 177.2 Centroid---C(quat)---C(arom) angles: C100 C7 C3 172.6 C102 C17 C4 175.8 C104 C27 C6 173.8 Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 10.6455 (0.0042) x + 0.6328 (0.0205) y - 1.9505 (0.0236) z = 6.6038 (0.0126) * -0.0027 (0.0031) C1 * -0.0299 (0.0031) C2 * 0.0382 (0.0030) C3 * -0.0156 (0.0031) C4 * -0.0172 (0.0031) C5 * 0.0272 (0.0032) C6 Rms deviation of fitted atoms = 0.0246 6.8209 (0.0205) x + 7.4852 (0.0213) y - 8.6216 (0.0262) z = 3.7377 (0.0168) Angle to C1--C6 plane (with approximate esd) = 43.3(2) * -0.0219 (0.0029) C7 * 0.0150 (0.0030) C8 * -0.0019 (0.0032) C9 * -0.0111 (0.0031) C10 * 0.0199 (0.0029) C11 Rms deviation of fitted atoms = 0.0157 -7.6459 (0.0188) x - 1.5907 (0.0275) y + 10.9588 (0.0192) z = 0.9190 (0.0233) Angle to C1--C6 plane (with approximate esd) = 48.7(2) * -0.0059 (0.0028) C17 * 0.0032 (0.0028) C18 * 0.0007 (0.0029) C19 * -0.0044 (0.0029) C20 * 0.0063 (0.0029) C21 Rms deviation of fitted atoms = 0.0046 6.6354 (0.0227) x - 8.1165 (0.0217) y + 8.3264 (0.0280) z = 5.7810 (0.0302) Angle to C1--C6 plane (with approximate esd) = 58.4(2) * -0.0053 (0.0031) C27 * 0.0007 (0.0033) C28 * 0.0041 (0.0035) C29 * -0.0075 (0.0034) C30 * 0.0079 (0.0032) C31 Rms deviation of fitted atoms = 0.0057 ; 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 Br1 C1 1.902(4) . ? Br2 C2 1.896(4) . ? Fe1 C11 2.034(5) . ? Fe1 C16 2.041(5) . ? Fe1 C10 2.046(5) . ? Fe1 C15 2.047(5) . ? Fe1 C12 2.050(5) . ? Fe1 C9 2.051(5) . ? Fe1 C13 2.054(5) . ? Fe1 C14 2.055(6) . ? Fe1 C8 2.063(5) . ? Fe1 C7 2.078(4) . ? Fe2 C23 2.044(5) . ? Fe2 C25 2.046(5) . ? Fe2 C19 2.048(5) . ? Fe2 C18 2.049(4) . ? Fe2 C26 2.049(5) . ? Fe2 C20 2.052(5) . ? Fe2 C22 2.053(5) . ? Fe2 C24 2.053(5) . ? Fe2 C21 2.054(5) . ? Fe2 C17 2.070(4) . ? Fe3 C35 2.035(5) . ? Fe3 C31 2.040(5) . ? Fe3 C36 2.041(5) . ? Fe3 C29 2.046(6) . ? Fe3 C30 2.047(5) . ? Fe3 C28 2.048(5) . ? Fe3 C34 2.050(6) . ? Fe3 C32 2.052(5) . ? Fe3 C27 2.057(5) . ? Fe3 C33 2.057(6) . ? C1 C2 1.396(6) . ? C1 C6 1.396(6) . ? C2 C3 1.431(6) . ? C3 C4 1.439(6) . ? C3 C7 1.5078(19) . ? C4 C5 1.392(6) . ? C4 C17 1.487(6) . ? C5 C6 1.378(6) . ? C5 H5A 0.9500 . ? C6 C27 1.497(6) . ? C7 C8 1.366(6) . ? C7 C11 1.440(6) . ? C8 C9 1.419(7) . ? C8 H8A 1.0000 . ? C9 C10 1.434(7) . ? C9 H9A 1.0000 . ? C10 C11 1.425(7) . ? C10 H10A 1.0000 . ? C11 H11A 1.0000 . ? C12 C13 1.407(8) . ? C12 C16 1.413(8) . ? C12 H12A 1.0000 . ? C13 C14 1.425(8) . ? C13 H13A 1.0000 . ? C14 C15 1.413(8) . ? C14 H14A 1.0000 . ? C15 C16 1.437(8) . ? C15 H15A 1.0000 . ? C16 H16A 1.0000 . ? C17 C18 1.424(6) . ? C17 C21 1.437(6) . ? C18 C19 1.418(7) . ? C18 H18A 1.0000 . ? C19 C20 1.426(7) . ? C19 H19A 1.0000 . ? C20 C21 1.420(7) . ? C20 H20A 1.0000 . ? C21 H21A 1.0000 . ? C22 C23 1.417(7) . ? C22 C26 1.421(8) . ? C22 H22A 1.0000 . ? C23 C24 1.426(7) . ? C23 H23A 1.0000 . ? C24 C25 1.427(8) . ? C24 H24A 1.0000 . ? C25 C26 1.420(8) . ? C25 H25A 1.0000 . ? C26 H26A 1.0000 . ? C27 C31 1.421(7) . ? C27 C28 1.436(7) . ? C28 C29 1.425(7) . ? C28 H28A 1.0000 . ? C29 C30 1.421(8) . ? C29 H29A 1.0000 . ? C30 C31 1.421(7) . ? C30 H30A 1.0000 . ? C31 H31A 1.0000 . ? C32 C36 1.415(8) . ? C32 C33 1.418(8) . ? C32 H32A 1.0000 . ? C33 C34 1.412(9) . ? C33 H33A 1.0000 . ? C34 C35 1.415(9) . ? C34 H34A 1.0000 . ? C35 C36 1.412(9) . ? C35 H35A 1.0000 . ? C36 H36A 1.0000 . ? C37 Cl1 1.749(9) . ? C37 Cl2 1.756(9) . ? C37 H37A 0.9900 . ? C37 H37B 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 C11 Fe1 C16 120.1(2) . . ? C11 Fe1 C10 40.89(19) . . ? C16 Fe1 C10 103.9(2) . . ? C11 Fe1 C15 156.4(2) . . ? C16 Fe1 C15 41.2(2) . . ? C10 Fe1 C15 120.2(2) . . ? C11 Fe1 C12 106.6(2) . . ? C16 Fe1 C12 40.4(2) . . ? C10 Fe1 C12 120.6(2) . . ? C15 Fe1 C12 68.4(2) . . ? C11 Fe1 C9 68.6(2) . . ? C16 Fe1 C9 120.7(2) . . ? C10 Fe1 C9 41.0(2) . . ? C15 Fe1 C9 106.3(2) . . ? C12 Fe1 C9 156.7(2) . . ? C11 Fe1 C13 123.9(2) . . ? C16 Fe1 C13 67.9(2) . . ? C10 Fe1 C13 157.8(2) . . ? C15 Fe1 C13 68.0(2) . . ? C12 Fe1 C13 40.1(2) . . ? C9 Fe1 C13 160.9(2) . . ? C11 Fe1 C14 161.2(2) . . ? C16 Fe1 C14 68.3(2) . . ? C10 Fe1 C14 157.5(2) . . ? C15 Fe1 C14 40.3(2) . . ? C12 Fe1 C14 68.0(2) . . ? C9 Fe1 C14 123.5(2) . . ? C13 Fe1 C14 40.6(2) . . ? C11 Fe1 C8 68.2(2) . . ? C16 Fe1 C8 158.2(2) . . ? C10 Fe1 C8 68.4(2) . . ? C15 Fe1 C8 123.8(2) . . ? C12 Fe1 C8 161.0(2) . . ? C9 Fe1 C8 40.4(2) . . ? C13 Fe1 C8 126.5(2) . . ? C14 Fe1 C8 110.6(2) . . ? C11 Fe1 C7 40.96(17) . . ? C16 Fe1 C7 159.0(2) . . ? C10 Fe1 C7 67.55(17) . . ? C15 Fe1 C7 159.8(2) . . ? C12 Fe1 C7 125.94(19) . . ? C9 Fe1 C7 66.29(17) . . ? C13 Fe1 C7 112.36(19) . . ? C14 Fe1 C7 126.6(2) . . ? C8 Fe1 C7 38.52(18) . . ? C23 Fe2 C25 68.4(2) . . ? C23 Fe2 C19 106.0(2) . . ? C25 Fe2 C19 159.2(2) . . ? C23 Fe2 C18 122.92(19) . . ? C25 Fe2 C18 159.2(2) . . ? C19 Fe2 C18 40.49(18) . . ? C23 Fe2 C26 68.3(2) . . ? C25 Fe2 C26 40.6(2) . . ? C19 Fe2 C26 157.8(2) . . ? C18 Fe2 C26 123.3(2) . . ? C23 Fe2 C20 120.7(2) . . ? C25 Fe2 C20 123.6(2) . . ? C19 Fe2 C20 40.70(19) . . ? C18 Fe2 C20 68.09(18) . . ? C26 Fe2 C20 160.8(2) . . ? C23 Fe2 C22 40.5(2) . . ? C25 Fe2 C22 68.2(2) . . ? C19 Fe2 C22 121.3(2) . . ? C18 Fe2 C22 108.03(19) . . ? C26 Fe2 C22 40.6(2) . . ? C20 Fe2 C22 156.6(2) . . ? C23 Fe2 C24 40.7(2) . . ? C25 Fe2 C24 40.7(2) . . ? C19 Fe2 C24 122.1(2) . . ? C18 Fe2 C24 158.7(2) . . ? C26 Fe2 C24 68.4(2) . . ? C20 Fe2 C24 106.5(2) . . ? C22 Fe2 C24 68.3(2) . . ? C23 Fe2 C21 156.80(19) . . ? C25 Fe2 C21 108.4(2) . . ? C19 Fe2 C21 68.44(18) . . ? C18 Fe2 C21 68.31(18) . . ? C26 Fe2 C21 125.3(2) . . ? C20 Fe2 C21 40.45(18) . . ? C22 Fe2 C21 161.67(19) . . ? C24 Fe2 C21 121.8(2) . . ? C23 Fe2 C17 160.01(19) . . ? C25 Fe2 C17 123.7(2) . . ? C19 Fe2 C17 68.25(18) . . ? C18 Fe2 C17 40.44(18) . . ? C26 Fe2 C17 109.5(2) . . ? C20 Fe2 C17 68.16(18) . . ? C22 Fe2 C17 124.87(19) . . ? C24 Fe2 C17 158.6(2) . . ? C21 Fe2 C17 40.79(17) . . ? C35 Fe3 C31 156.5(2) . . ? C35 Fe3 C36 40.5(2) . . ? C31 Fe3 C36 121.3(2) . . ? C35 Fe3 C29 105.4(2) . . ? C31 Fe3 C29 68.8(2) . . ? C36 Fe3 C29 120.3(2) . . ? C35 Fe3 C30 120.3(2) . . ? C31 Fe3 C30 40.7(2) . . ? C36 Fe3 C30 105.2(2) . . ? C29 Fe3 C30 40.6(2) . . ? C35 Fe3 C28 122.7(2) . . ? C31 Fe3 C28 68.6(2) . . ? C36 Fe3 C28 157.4(2) . . ? C29 Fe3 C28 40.7(2) . . ? C30 Fe3 C28 68.2(2) . . ? C35 Fe3 C34 40.5(2) . . ? C31 Fe3 C34 161.6(2) . . ? C36 Fe3 C34 68.3(2) . . ? C29 Fe3 C34 122.1(3) . . ? C30 Fe3 C34 156.9(2) . . ? C28 Fe3 C34 108.9(2) . . ? C35 Fe3 C32 67.8(3) . . ? C31 Fe3 C32 108.3(2) . . ? C36 Fe3 C32 40.5(2) . . ? C29 Fe3 C32 157.2(2) . . ? C30 Fe3 C32 122.4(2) . . ? C28 Fe3 C32 161.1(2) . . ? C34 Fe3 C32 67.7(3) . . ? C35 Fe3 C27 160.5(2) . . ? C31 Fe3 C27 40.58(19) . . ? C36 Fe3 C27 158.6(2) . . ? C29 Fe3 C27 68.7(2) . . ? C30 Fe3 C27 68.20(19) . . ? C28 Fe3 C27 40.94(19) . . ? C34 Fe3 C27 125.7(2) . . ? C32 Fe3 C27 124.7(2) . . ? C35 Fe3 C33 67.9(2) . . ? C31 Fe3 C33 125.2(2) . . ? C36 Fe3 C33 68.2(2) . . ? C29 Fe3 C33 159.3(3) . . ? C30 Fe3 C33 159.8(2) . . ? C28 Fe3 C33 125.1(2) . . ? C34 Fe3 C33 40.2(3) . . ? C32 Fe3 C33 40.4(2) . . ? C27 Fe3 C33 110.6(2) . . ? C2 C1 C6 121.0(4) . . ? C2 C1 Br1 120.2(3) . . ? C6 C1 Br1 118.7(3) . . ? C1 C2 C3 123.0(4) . . ? C1 C2 Br2 117.9(3) . . ? C3 C2 Br2 119.0(3) . . ? C2 C3 C4 113.9(3) . . ? C2 C3 C7 125.4(4) . . ? C4 C3 C7 120.7(4) . . ? C5 C4 C3 121.2(4) . . ? C5 C4 C17 118.5(4) . . ? C3 C4 C17 120.4(4) . . ? C6 C5 C4 123.4(4) . . ? C6 C5 H5A 118.3 . . ? C4 C5 H5A 118.3 . . ? C5 C6 C1 117.1(4) . . ? C5 C6 C27 121.0(4) . . ? C1 C6 C27 121.5(4) . . ? C8 C7 C11 109.9(3) . . ? C8 C7 C3 130.7(4) . . ? C11 C7 C3 119.3(4) . . ? C8 C7 Fe1 70.1(3) . . ? C11 C7 Fe1 67.9(2) . . ? C3 C7 Fe1 129.8(3) . . ? C7 C8 C9 108.3(4) . . ? C7 C8 Fe1 71.3(3) . . ? C9 C8 Fe1 69.3(3) . . ? C7 C8 H8A 125.9 . . ? C9 C8 H8A 125.9 . . ? Fe1 C8 H8A 125.9 . . ? C8 C9 C10 108.1(4) . . ? C8 C9 Fe1 70.3(3) . . ? C10 C9 Fe1 69.4(3) . . ? C8 C9 H9A 126.0 . . ? C10 C9 H9A 126.0 . . ? Fe1 C9 H9A 126.0 . . ? C11 C10 C9 107.3(4) . . ? C11 C10 Fe1 69.1(3) . . ? C9 C10 Fe1 69.7(3) . . ? C11 C10 H10A 126.4 . . ? C9 C10 H10A 126.4 . . ? Fe1 C10 H10A 126.4 . . ? C10 C11 C7 106.3(4) . . ? C10 C11 Fe1 70.0(3) . . ? C7 C11 Fe1 71.2(2) . . ? C10 C11 H11A 126.8 . . ? C7 C11 H11A 126.8 . . ? Fe1 C11 H11A 126.8 . . ? C13 C12 C16 108.4(5) . . ? C13 C12 Fe1 70.1(3) . . ? C16 C12 Fe1 69.4(3) . . ? C13 C12 H12A 125.8 . . ? C16 C12 H12A 125.8 . . ? Fe1 C12 H12A 125.8 . . ? C12 C13 C14 108.3(5) . . ? C12 C13 Fe1 69.8(3) . . ? C14 C13 Fe1 69.8(3) . . ? C12 C13 H13A 125.8 . . ? C14 C13 H13A 125.8 . . ? Fe1 C13 H13A 125.8 . . ? C15 C14 C13 107.9(5) . . ? C15 C14 Fe1 69.5(3) . . ? C13 C14 Fe1 69.7(3) . . ? C15 C14 H14A 126.1 . . ? C13 C14 H14A 126.1 . . ? Fe1 C14 H14A 126.1 . . ? C14 C15 C16 107.7(5) . . ? C14 C15 Fe1 70.2(3) . . ? C16 C15 Fe1 69.2(3) . . ? C14 C15 H15A 126.2 . . ? C16 C15 H15A 126.2 . . ? Fe1 C15 H15A 126.2 . . ? C12 C16 C15 107.7(5) . . ? C12 C16 Fe1 70.1(3) . . ? C15 C16 Fe1 69.6(3) . . ? C12 C16 H16A 126.1 . . ? C15 C16 H16A 126.1 . . ? Fe1 C16 H16A 126.1 . . ? C18 C17 C21 107.3(4) . . ? C18 C17 C4 127.8(4) . . ? C21 C17 C4 124.8(4) . . ? C18 C17 Fe2 69.0(2) . . ? C21 C17 Fe2 69.0(3) . . ? C4 C17 Fe2 130.6(3) . . ? C19 C18 C17 108.8(4) . . ? C19 C18 Fe2 69.8(3) . . ? C17 C18 Fe2 70.6(2) . . ? C19 C18 H18A 125.6 . . ? C17 C18 H18A 125.6 . . ? Fe2 C18 H18A 125.6 . . ? C18 C19 C20 107.7(4) . . ? C18 C19 Fe2 69.8(3) . . ? C20 C19 Fe2 69.8(3) . . ? C18 C19 H19A 126.2 . . ? C20 C19 H19A 126.2 . . ? Fe2 C19 H19A 126.2 . . ? C21 C20 C19 108.3(4) . . ? C21 C20 Fe2 69.8(3) . . ? C19 C20 Fe2 69.5(3) . . ? C21 C20 H20A 125.8 . . ? C19 C20 H20A 125.8 . . ? Fe2 C20 H20A 125.8 . . ? C20 C21 C17 107.9(4) . . ? C20 C21 Fe2 69.7(3) . . ? C17 C21 Fe2 70.2(3) . . ? C20 C21 H21A 126.1 . . ? C17 C21 H21A 126.1 . . ? Fe2 C21 H21A 126.1 . . ? C23 C22 C26 108.0(5) . . ? C23 C22 Fe2 69.4(3) . . ? C26 C22 Fe2 69.6(3) . . ? C23 C22 H22A 126.0 . . ? C26 C22 H22A 126.0 . . ? Fe2 C22 H22A 126.0 . . ? C22 C23 C24 108.4(5) . . ? C22 C23 Fe2 70.1(3) . . ? C24 C23 Fe2 70.0(3) . . ? C22 C23 H23A 125.8 . . ? C24 C23 H23A 125.8 . . ? Fe2 C23 H23A 125.8 . . ? C23 C24 C25 107.4(5) . . ? C23 C24 Fe2 69.3(3) . . ? C25 C24 Fe2 69.4(3) . . ? C23 C24 H24A 126.3 . . ? C25 C24 H24A 126.3 . . ? Fe2 C24 H24A 126.3 . . ? C26 C25 C24 108.2(5) . . ? C26 C25 Fe2 69.8(3) . . ? C24 C25 Fe2 69.9(3) . . ? C26 C25 H25A 125.9 . . ? C24 C25 H25A 125.9 . . ? Fe2 C25 H25A 125.9 . . ? C25 C26 C22 108.0(5) . . ? C25 C26 Fe2 69.6(3) . . ? C22 C26 Fe2 69.9(3) . . ? C25 C26 H26A 126.0 . . ? C22 C26 H26A 126.0 . . ? Fe2 C26 H26A 126.0 . . ? C31 C27 C28 107.6(4) . . ? C31 C27 C6 128.5(4) . . ? C28 C27 C6 123.7(4) . . ? C31 C27 Fe3 69.1(3) . . ? C28 C27 Fe3 69.2(3) . . ? C6 C27 Fe3 132.0(3) . . ? C29 C28 C27 108.1(5) . . ? C29 C28 Fe3 69.5(3) . . ? C27 C28 Fe3 69.8(3) . . ? C29 C28 H28A 126.0 . . ? C27 C28 H28A 126.0 . . ? Fe3 C28 H28A 126.0 . . ? C30 C29 C28 107.6(5) . . ? C30 C29 Fe3 69.8(3) . . ? C28 C29 Fe3 69.7(3) . . ? C30 C29 H29A 126.2 . . ? C28 C29 H29A 126.2 . . ? Fe3 C29 H29A 126.2 . . ? C31 C30 C29 108.6(4) . . ? C31 C30 Fe3 69.4(3) . . ? C29 C30 Fe3 69.6(3) . . ? C31 C30 H30A 125.7 . . ? C29 C30 H30A 125.7 . . ? Fe3 C30 H30A 125.7 . . ? C30 C31 C27 108.2(4) . . ? C30 C31 Fe3 69.9(3) . . ? C27 C31 Fe3 70.3(3) . . ? C30 C31 H31A 125.9 . . ? C27 C31 H31A 125.9 . . ? Fe3 C31 H31A 125.9 . . ? C36 C32 C33 108.4(5) . . ? C36 C32 Fe3 69.3(3) . . ? C33 C32 Fe3 70.0(3) . . ? C36 C32 H32A 125.8 . . ? C33 C32 H32A 125.8 . . ? Fe3 C32 H32A 125.8 . . ? C34 C33 C32 107.7(5) . . ? C34 C33 Fe3 69.6(4) . . ? C32 C33 Fe3 69.6(3) . . ? C34 C33 H33A 126.1 . . ? C32 C33 H33A 126.1 . . ? Fe3 C33 H33A 126.1 . . ? C33 C34 C35 107.9(5) . . ? C33 C34 Fe3 70.2(3) . . ? C35 C34 Fe3 69.2(3) . . ? C33 C34 H34A 126.0 . . ? C35 C34 H34A 126.0 . . ? Fe3 C34 H34A 126.0 . . ? C36 C35 C34 108.6(6) . . ? C36 C35 Fe3 69.9(3) . . ? C34 C35 Fe3 70.3(3) . . ? C36 C35 H35A 125.7 . . ? C34 C35 H35A 125.7 . . ? Fe3 C35 H35A 125.7 . . ? C35 C36 C32 107.4(5) . . ? C35 C36 Fe3 69.5(3) . . ? C32 C36 Fe3 70.2(3) . . ? C35 C36 H36A 126.3 . . ? C32 C36 H36A 126.3 . . ? Fe3 C36 H36A 126.3 . . ? Cl1 C37 Cl2 110.4(6) . . ? Cl1 C37 H37A 109.6 . . ? Cl2 C37 H37A 109.6 . . ? Cl1 C37 H37B 109.6 . . ? Cl2 C37 H37B 109.6 . . ? H37A C37 H37B 108.1 . . ? 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 C1 C2 C3 -3.2(7) . . . . ? Br1 C1 C2 C3 178.4(3) . . . . ? C6 C1 C2 Br2 174.9(3) . . . . ? Br1 C1 C2 Br2 -3.5(5) . . . . ? C1 C2 C3 C4 6.7(6) . . . . ? Br2 C2 C3 C4 -171.4(3) . . . . ? C1 C2 C3 C7 -174.2(4) . . . . ? Br2 C2 C3 C7 7.7(6) . . . . ? C2 C3 C4 C5 -5.2(6) . . . . ? C7 C3 C4 C5 175.7(4) . . . . ? C2 C3 C4 C17 175.3(4) . . . . ? C7 C3 C4 C17 -3.8(6) . . . . ? C3 C4 C5 C6 0.2(7) . . . . ? C17 C4 C5 C6 179.7(4) . . . . ? C4 C5 C6 C1 3.6(7) . . . . ? C4 C5 C6 C27 176.5(4) . . . . ? C2 C1 C6 C5 -2.1(7) . . . . ? Br1 C1 C6 C5 176.3(3) . . . . ? C2 C1 C6 C27 -175.0(4) . . . . ? Br1 C1 C6 C27 3.4(6) . . . . ? C2 C3 C7 C8 -44.5(7) . . . . ? C4 C3 C7 C8 134.6(5) . . . . ? C2 C3 C7 C11 137.9(4) . . . . ? C4 C3 C7 C11 -43.0(6) . . . . ? C2 C3 C7 Fe1 53.3(6) . . . . ? C4 C3 C7 Fe1 -127.7(4) . . . . ? C11 Fe1 C7 C8 -122.5(4) . . . . ? C16 Fe1 C7 C8 -152.6(5) . . . . ? C10 Fe1 C7 C8 -83.0(3) . . . . ? C15 Fe1 C7 C8 34.0(7) . . . . ? C12 Fe1 C7 C8 164.7(3) . . . . ? C9 Fe1 C7 C8 -38.3(3) . . . . ? C13 Fe1 C7 C8 121.0(3) . . . . ? C14 Fe1 C7 C8 76.8(3) . . . . ? C16 Fe1 C7 C11 -30.1(6) . . . . ? C10 Fe1 C7 C11 39.5(3) . . . . ? C15 Fe1 C7 C11 156.5(6) . . . . ? C12 Fe1 C7 C11 -72.8(3) . . . . ? C9 Fe1 C7 C11 84.2(3) . . . . ? C13 Fe1 C7 C11 -116.5(3) . . . . ? C14 Fe1 C7 C11 -160.7(3) . . . . ? C8 Fe1 C7 C11 122.5(4) . . . . ? C11 Fe1 C7 C3 110.5(5) . . . . ? C16 Fe1 C7 C3 80.3(7) . . . . ? C10 Fe1 C7 C3 149.9(4) . . . . ? C15 Fe1 C7 C3 -93.0(7) . . . . ? C12 Fe1 C7 C3 37.6(5) . . . . ? C9 Fe1 C7 C3 -165.3(4) . . . . ? C13 Fe1 C7 C3 -6.1(4) . . . . ? C14 Fe1 C7 C3 -50.2(5) . . . . ? C8 Fe1 C7 C3 -127.0(5) . . . . ? C11 C7 C8 C9 3.6(5) . . . . ? C3 C7 C8 C9 -174.2(4) . . . . ? Fe1 C7 C8 C9 59.7(3) . . . . ? C11 C7 C8 Fe1 -56.2(3) . . . . ? C3 C7 C8 Fe1 126.0(5) . . . . ? C11 Fe1 C8 C7 36.5(3) . . . . ? C16 Fe1 C8 C7 153.6(5) . . . . ? C10 Fe1 C8 C7 80.7(3) . . . . ? C15 Fe1 C8 C7 -166.6(3) . . . . ? C12 Fe1 C8 C7 -41.1(8) . . . . ? C9 Fe1 C8 C7 118.8(4) . . . . ? C13 Fe1 C8 C7 -80.3(3) . . . . ? C14 Fe1 C8 C7 -123.4(3) . . . . ? C11 Fe1 C8 C9 -82.2(3) . . . . ? C16 Fe1 C8 C9 34.8(7) . . . . ? C10 Fe1 C8 C9 -38.0(3) . . . . ? C15 Fe1 C8 C9 74.7(4) . . . . ? C12 Fe1 C8 C9 -159.9(6) . . . . ? C13 Fe1 C8 C9 160.9(3) . . . . ? C14 Fe1 C8 C9 117.9(3) . . . . ? C7 Fe1 C8 C9 -118.8(4) . . . . ? C7 C8 C9 C10 -1.7(6) . . . . ? Fe1 C8 C9 C10 59.3(4) . . . . ? C7 C8 C9 Fe1 -61.0(3) . . . . ? C11 Fe1 C9 C8 81.1(3) . . . . ? C16 Fe1 C9 C8 -165.7(3) . . . . ? C10 Fe1 C9 C8 119.1(4) . . . . ? C15 Fe1 C9 C8 -123.3(3) . . . . ? C12 Fe1 C9 C8 163.5(5) . . . . ? C13 Fe1 C9 C8 -53.5(8) . . . . ? C14 Fe1 C9 C8 -82.7(4) . . . . ? C7 Fe1 C9 C8 36.6(3) . . . . ? C11 Fe1 C9 C10 -38.1(3) . . . . ? C16 Fe1 C9 C10 75.1(4) . . . . ? C15 Fe1 C9 C10 117.5(3) . . . . ? C12 Fe1 C9 C10 44.4(7) . . . . ? C13 Fe1 C9 C10 -172.6(6) . . . . ? C14 Fe1 C9 C10 158.2(3) . . . . ? C8 Fe1 C9 C10 -119.1(4) . . . . ? C7 Fe1 C9 C10 -82.5(3) . . . . ? C8 C9 C10 C11 -0.8(6) . . . . ? Fe1 C9 C10 C11 59.1(3) . . . . ? C8 C9 C10 Fe1 -59.9(4) . . . . ? C16 Fe1 C10 C11 120.2(3) . . . . ? C15 Fe1 C10 C11 161.3(3) . . . . ? C12 Fe1 C10 C11 80.0(3) . . . . ? C9 Fe1 C10 C11 -118.7(4) . . . . ? C13 Fe1 C10 C11 54.8(7) . . . . ? C14 Fe1 C10 C11 -173.1(5) . . . . ? C8 Fe1 C10 C11 -81.2(3) . . . . ? C7 Fe1 C10 C11 -39.6(3) . . . . ? C11 Fe1 C10 C9 118.7(4) . . . . ? C16 Fe1 C10 C9 -121.1(3) . . . . ? C15 Fe1 C10 C9 -80.0(4) . . . . ? C12 Fe1 C10 C9 -161.3(3) . . . . ? C13 Fe1 C10 C9 173.6(5) . . . . ? C14 Fe1 C10 C9 -54.4(7) . . . . ? C8 Fe1 C10 C9 37.5(3) . . . . ? C7 Fe1 C10 C9 79.2(3) . . . . ? C9 C10 C11 C7 2.9(5) . . . . ? Fe1 C10 C11 C7 62.3(3) . . . . ? C9 C10 C11 Fe1 -59.4(3) . . . . ? C8 C7 C11 C10 -4.0(5) . . . . ? C3 C7 C11 C10 174.1(4) . . . . ? Fe1 C7 C11 C10 -61.6(3) . . . . ? C8 C7 C11 Fe1 57.5(3) . . . . ? C3 C7 C11 Fe1 -124.4(4) . . . . ? C16 Fe1 C11 C10 -75.9(3) . . . . ? C15 Fe1 C11 C10 -43.8(6) . . . . ? C12 Fe1 C11 C10 -117.7(3) . . . . ? C9 Fe1 C11 C10 38.1(3) . . . . ? C13 Fe1 C11 C10 -158.2(3) . . . . ? C14 Fe1 C11 C10 171.8(6) . . . . ? C8 Fe1 C11 C10 81.7(3) . . . . ? C7 Fe1 C11 C10 116.1(4) . . . . ? C16 Fe1 C11 C7 168.0(3) . . . . ? C10 Fe1 C11 C7 -116.1(4) . . . . ? C15 Fe1 C11 C7 -159.9(5) . . . . ? C12 Fe1 C11 C7 126.2(3) . . . . ? C9 Fe1 C11 C7 -78.0(3) . . . . ? C13 Fe1 C11 C7 85.7(3) . . . . ? C14 Fe1 C11 C7 55.7(7) . . . . ? C8 Fe1 C11 C7 -34.4(2) . . . . ? C11 Fe1 C12 C13 -123.3(3) . . . . ? C16 Fe1 C12 C13 119.6(5) . . . . ? C10 Fe1 C12 C13 -165.6(3) . . . . ? C15 Fe1 C12 C13 81.2(4) . . . . ? C9 Fe1 C12 C13 162.2(5) . . . . ? C14 Fe1 C12 C13 37.6(3) . . . . ? C8 Fe1 C12 C13 -52.1(8) . . . . ? C7 Fe1 C12 C13 -82.5(4) . . . . ? C11 Fe1 C12 C16 117.1(3) . . . . ? C10 Fe1 C12 C16 74.8(4) . . . . ? C15 Fe1 C12 C16 -38.4(4) . . . . ? C9 Fe1 C12 C16 42.6(7) . . . . ? C13 Fe1 C12 C16 -119.6(5) . . . . ? C14 Fe1 C12 C16 -82.0(4) . . . . ? C8 Fe1 C12 C16 -171.7(6) . . . . ? C7 Fe1 C12 C16 158.0(3) . . . . ? C16 C12 C13 C14 -0.2(6) . . . . ? Fe1 C12 C13 C14 -59.3(4) . . . . ? C16 C12 C13 Fe1 59.1(4) . . . . ? C11 Fe1 C13 C12 74.8(4) . . . . ? C16 Fe1 C13 C12 -37.5(3) . . . . ? C10 Fe1 C13 C12 34.6(7) . . . . ? C15 Fe1 C13 C12 -82.0(4) . . . . ? C9 Fe1 C13 C12 -158.3(6) . . . . ? C14 Fe1 C13 C12 -119.5(5) . . . . ? C8 Fe1 C13 C12 161.4(3) . . . . ? C7 Fe1 C13 C12 119.8(3) . . . . ? C11 Fe1 C13 C14 -165.7(3) . . . . ? C16 Fe1 C13 C14 82.0(4) . . . . ? C10 Fe1 C13 C14 154.2(5) . . . . ? C15 Fe1 C13 C14 37.5(3) . . . . ? C12 Fe1 C13 C14 119.5(5) . . . . ? C9 Fe1 C13 C14 -38.8(8) . . . . ? C8 Fe1 C13 C14 -79.1(4) . . . . ? C7 Fe1 C13 C14 -120.7(3) . . . . ? C12 C13 C14 C15 0.1(6) . . . . ? Fe1 C13 C14 C15 -59.2(4) . . . . ? C12 C13 C14 Fe1 59.3(4) . . . . ? C11 Fe1 C14 C15 158.9(6) . . . . ? C16 Fe1 C14 C15 38.3(3) . . . . ? C10 Fe1 C14 C15 -35.3(8) . . . . ? C12 Fe1 C14 C15 82.0(4) . . . . ? C9 Fe1 C14 C15 -75.0(4) . . . . ? C13 Fe1 C14 C15 119.2(5) . . . . ? C8 Fe1 C14 C15 -118.3(4) . . . . ? C7 Fe1 C14 C15 -158.7(3) . . . . ? C11 Fe1 C14 C13 39.7(8) . . . . ? C16 Fe1 C14 C13 -80.9(4) . . . . ? C10 Fe1 C14 C13 -154.5(5) . . . . ? C15 Fe1 C14 C13 -119.2(5) . . . . ? C12 Fe1 C14 C13 -37.2(3) . . . . ? C9 Fe1 C14 C13 165.8(3) . . . . ? C8 Fe1 C14 C13 122.4(3) . . . . ? C7 Fe1 C14 C13 82.1(4) . . . . ? C13 C14 C15 C16 0.0(6) . . . . ? Fe1 C14 C15 C16 -59.3(4) . . . . ? C13 C14 C15 Fe1 59.3(4) . . . . ? C11 Fe1 C15 C14 -163.2(5) . . . . ? C16 Fe1 C15 C14 -118.8(5) . . . . ? C10 Fe1 C15 C14 165.2(3) . . . . ? C12 Fe1 C15 C14 -81.1(4) . . . . ? C9 Fe1 C15 C14 122.9(4) . . . . ? C13 Fe1 C15 C14 -37.8(4) . . . . ? C8 Fe1 C15 C14 82.3(4) . . . . ? C7 Fe1 C15 C14 57.5(7) . . . . ? C11 Fe1 C15 C16 -44.3(7) . . . . ? C10 Fe1 C15 C16 -76.0(4) . . . . ? C12 Fe1 C15 C16 37.7(3) . . . . ? C9 Fe1 C15 C16 -118.2(3) . . . . ? C13 Fe1 C15 C16 81.1(4) . . . . ? C14 Fe1 C15 C16 118.8(5) . . . . ? C8 Fe1 C15 C16 -158.8(3) . . . . ? C7 Fe1 C15 C16 176.4(5) . . . . ? C13 C12 C16 C15 0.2(6) . . . . ? Fe1 C12 C16 C15 59.7(4) . . . . ? C13 C12 C16 Fe1 -59.5(4) . . . . ? C14 C15 C16 C12 -0.2(6) . . . . ? Fe1 C15 C16 C12 -60.1(4) . . . . ? C14 C15 C16 Fe1 59.9(4) . . . . ? C11 Fe1 C16 C12 -80.2(4) . . . . ? C10 Fe1 C16 C12 -121.1(4) . . . . ? C15 Fe1 C16 C12 118.6(5) . . . . ? C9 Fe1 C16 C12 -161.9(3) . . . . ? C13 Fe1 C16 C12 37.2(3) . . . . ? C14 Fe1 C16 C12 81.1(4) . . . . ? C8 Fe1 C16 C12 172.7(5) . . . . ? C7 Fe1 C16 C12 -57.9(7) . . . . ? C11 Fe1 C16 C15 161.1(3) . . . . ? C10 Fe1 C16 C15 120.3(3) . . . . ? C12 Fe1 C16 C15 -118.6(5) . . . . ? C9 Fe1 C16 C15 79.5(4) . . . . ? C13 Fe1 C16 C15 -81.4(4) . . . . ? C14 Fe1 C16 C15 -37.5(3) . . . . ? C8 Fe1 C16 C15 54.0(7) . . . . ? C7 Fe1 C16 C15 -176.5(4) . . . . ? C5 C4 C17 C18 133.1(5) . . . . ? C3 C4 C17 C18 -47.4(6) . . . . ? C5 C4 C17 C21 -52.1(6) . . . . ? C3 C4 C17 C21 127.5(5) . . . . ? C5 C4 C17 Fe2 39.2(6) . . . . ? C3 C4 C17 Fe2 -141.2(4) . . . . ? C23 Fe2 C17 C18 -39.2(7) . . . . ? C25 Fe2 C17 C18 -161.9(3) . . . . ? C19 Fe2 C17 C18 37.4(3) . . . . ? C26 Fe2 C17 C18 -119.0(3) . . . . ? C20 Fe2 C17 C18 81.4(3) . . . . ? C22 Fe2 C17 C18 -76.4(3) . . . . ? C24 Fe2 C17 C18 160.7(5) . . . . ? C21 Fe2 C17 C18 119.2(4) . . . . ? C23 Fe2 C17 C21 -158.4(5) . . . . ? C25 Fe2 C17 C21 79.0(3) . . . . ? C19 Fe2 C17 C21 -81.8(3) . . . . ? C18 Fe2 C17 C21 -119.2(4) . . . . ? C26 Fe2 C17 C21 121.9(3) . . . . ? C20 Fe2 C17 C21 -37.8(3) . . . . ? C22 Fe2 C17 C21 164.5(3) . . . . ? C24 Fe2 C17 C21 41.5(6) . . . . ? C23 Fe2 C17 C4 83.1(7) . . . . ? C25 Fe2 C17 C4 -39.5(5) . . . . ? C19 Fe2 C17 C4 159.7(5) . . . . ? C18 Fe2 C17 C4 122.3(5) . . . . ? C26 Fe2 C17 C4 3.4(5) . . . . ? C20 Fe2 C17 C4 -156.3(5) . . . . ? C22 Fe2 C17 C4 46.0(5) . . . . ? C24 Fe2 C17 C4 -76.9(7) . . . . ? C21 Fe2 C17 C4 -118.5(5) . . . . ? C21 C17 C18 C19 -0.9(5) . . . . ? C4 C17 C18 C19 174.7(4) . . . . ? Fe2 C17 C18 C19 -59.5(3) . . . . ? C21 C17 C18 Fe2 58.6(3) . . . . ? C4 C17 C18 Fe2 -125.8(5) . . . . ? C23 Fe2 C18 C19 -75.3(3) . . . . ? C25 Fe2 C18 C19 166.6(6) . . . . ? C26 Fe2 C18 C19 -159.4(3) . . . . ? C20 Fe2 C18 C19 38.0(3) . . . . ? C22 Fe2 C18 C19 -117.3(3) . . . . ? C24 Fe2 C18 C19 -41.0(7) . . . . ? C21 Fe2 C18 C19 81.8(3) . . . . ? C17 Fe2 C18 C19 119.6(4) . . . . ? C23 Fe2 C18 C17 165.1(3) . . . . ? C25 Fe2 C18 C17 47.0(7) . . . . ? C19 Fe2 C18 C17 -119.6(4) . . . . ? C26 Fe2 C18 C17 81.0(3) . . . . ? C20 Fe2 C18 C17 -81.6(3) . . . . ? C22 Fe2 C18 C17 123.0(3) . . . . ? C24 Fe2 C18 C17 -160.6(5) . . . . ? C21 Fe2 C18 C17 -37.9(3) . . . . ? C17 C18 C19 C20 0.2(5) . . . . ? Fe2 C18 C19 C20 -59.7(3) . . . . ? C17 C18 C19 Fe2 60.0(3) . . . . ? C23 Fe2 C19 C18 122.4(3) . . . . ? C25 Fe2 C19 C18 -166.6(5) . . . . ? C26 Fe2 C19 C18 51.0(6) . . . . ? C20 Fe2 C19 C18 -118.7(4) . . . . ? C22 Fe2 C19 C18 81.2(3) . . . . ? C24 Fe2 C19 C18 163.7(3) . . . . ? C21 Fe2 C19 C18 -81.4(3) . . . . ? C17 Fe2 C19 C18 -37.4(3) . . . . ? C23 Fe2 C19 C20 -118.9(3) . . . . ? C25 Fe2 C19 C20 -47.9(7) . . . . ? C18 Fe2 C19 C20 118.7(4) . . . . ? C26 Fe2 C19 C20 169.7(5) . . . . ? C22 Fe2 C19 C20 -160.1(3) . . . . ? C24 Fe2 C19 C20 -77.6(3) . . . . ? C21 Fe2 C19 C20 37.3(3) . . . . ? C17 Fe2 C19 C20 81.4(3) . . . . ? C18 C19 C20 C21 0.5(5) . . . . ? Fe2 C19 C20 C21 -59.2(3) . . . . ? C18 C19 C20 Fe2 59.7(3) . . . . ? C23 Fe2 C20 C21 -161.9(3) . . . . ? C25 Fe2 C20 C21 -78.7(3) . . . . ? C19 Fe2 C20 C21 119.7(4) . . . . ? C18 Fe2 C20 C21 81.8(3) . . . . ? C26 Fe2 C20 C21 -48.5(7) . . . . ? C22 Fe2 C20 C21 166.7(4) . . . . ? C24 Fe2 C20 C21 -120.0(3) . . . . ? C17 Fe2 C20 C21 38.1(3) . . . . ? C23 Fe2 C20 C19 78.4(3) . . . . ? C25 Fe2 C20 C19 161.6(3) . . . . ? C18 Fe2 C20 C19 -37.9(3) . . . . ? C26 Fe2 C20 C19 -168.2(6) . . . . ? C22 Fe2 C20 C19 47.0(6) . . . . ? C24 Fe2 C20 C19 120.4(3) . . . . ? C21 Fe2 C20 C19 -119.7(4) . . . . ? C17 Fe2 C20 C19 -81.6(3) . . . . ? C19 C20 C21 C17 -1.0(5) . . . . ? Fe2 C20 C21 C17 -60.0(3) . . . . ? C19 C20 C21 Fe2 59.0(3) . . . . ? C18 C17 C21 C20 1.1(5) . . . . ? C4 C17 C21 C20 -174.6(4) . . . . ? Fe2 C17 C21 C20 59.7(3) . . . . ? C18 C17 C21 Fe2 -58.6(3) . . . . ? C4 C17 C21 Fe2 125.7(4) . . . . ? C23 Fe2 C21 C20 42.6(6) . . . . ? C25 Fe2 C21 C20 120.6(3) . . . . ? C19 Fe2 C21 C20 -37.5(3) . . . . ? C18 Fe2 C21 C20 -81.2(3) . . . . ? C26 Fe2 C21 C20 162.5(3) . . . . ? C22 Fe2 C21 C20 -163.1(6) . . . . ? C24 Fe2 C21 C20 77.8(3) . . . . ? C17 Fe2 C21 C20 -118.8(4) . . . . ? C23 Fe2 C21 C17 161.4(4) . . . . ? C25 Fe2 C21 C17 -120.6(3) . . . . ? C19 Fe2 C21 C17 81.3(3) . . . . ? C18 Fe2 C21 C17 37.6(3) . . . . ? C26 Fe2 C21 C17 -78.8(3) . . . . ? C20 Fe2 C21 C17 118.8(4) . . . . ? C22 Fe2 C21 C17 -44.3(7) . . . . ? C24 Fe2 C21 C17 -163.5(3) . . . . ? C25 Fe2 C22 C23 -81.8(3) . . . . ? C19 Fe2 C22 C23 77.5(3) . . . . ? C18 Fe2 C22 C23 119.9(3) . . . . ? C26 Fe2 C22 C23 -119.5(4) . . . . ? C20 Fe2 C22 C23 43.6(6) . . . . ? C24 Fe2 C22 C23 -37.8(3) . . . . ? C21 Fe2 C22 C23 -164.7(5) . . . . ? C17 Fe2 C22 C23 161.5(3) . . . . ? C23 Fe2 C22 C26 119.5(4) . . . . ? C25 Fe2 C22 C26 37.7(3) . . . . ? C19 Fe2 C22 C26 -163.0(3) . . . . ? C18 Fe2 C22 C26 -120.6(3) . . . . ? C20 Fe2 C22 C26 163.1(5) . . . . ? C24 Fe2 C22 C26 81.7(3) . . . . ? C21 Fe2 C22 C26 -45.2(7) . . . . ? C17 Fe2 C22 C26 -79.0(4) . . . . ? C26 C22 C23 C24 0.7(6) . . . . ? Fe2 C22 C23 C24 59.7(3) . . . . ? C26 C22 C23 Fe2 -59.1(3) . . . . ? C25 Fe2 C23 C22 81.4(3) . . . . ? C19 Fe2 C23 C22 -119.8(3) . . . . ? C18 Fe2 C23 C22 -79.0(3) . . . . ? C26 Fe2 C23 C22 37.5(3) . . . . ? C20 Fe2 C23 C22 -161.4(3) . . . . ? C24 Fe2 C23 C22 119.3(4) . . . . ? C21 Fe2 C23 C22 167.9(4) . . . . ? C17 Fe2 C23 C22 -49.7(7) . . . . ? C25 Fe2 C23 C24 -37.9(3) . . . . ? C19 Fe2 C23 C24 121.0(3) . . . . ? C18 Fe2 C23 C24 161.7(3) . . . . ? C26 Fe2 C23 C24 -81.7(3) . . . . ? C20 Fe2 C23 C24 79.3(3) . . . . ? C22 Fe2 C23 C24 -119.3(4) . . . . ? C21 Fe2 C23 C24 48.6(6) . . . . ? C17 Fe2 C23 C24 -169.0(5) . . . . ? C22 C23 C24 C25 -0.7(6) . . . . ? Fe2 C23 C24 C25 59.1(3) . . . . ? C22 C23 C24 Fe2 -59.8(3) . . . . ? C25 Fe2 C24 C23 118.9(5) . . . . ? C19 Fe2 C24 C23 -76.7(3) . . . . ? C18 Fe2 C24 C23 -46.5(7) . . . . ? C26 Fe2 C24 C23 81.3(3) . . . . ? C20 Fe2 C24 C23 -118.3(3) . . . . ? C22 Fe2 C24 C23 37.5(3) . . . . ? C21 Fe2 C24 C23 -159.7(3) . . . . ? C17 Fe2 C24 C23 169.7(5) . . . . ? C23 Fe2 C24 C25 -118.9(5) . . . . ? C19 Fe2 C24 C25 164.4(3) . . . . ? C18 Fe2 C24 C25 -165.4(5) . . . . ? C26 Fe2 C24 C25 -37.6(3) . . . . ? C20 Fe2 C24 C25 122.8(3) . . . . ? C22 Fe2 C24 C25 -81.4(4) . . . . ? C21 Fe2 C24 C25 81.4(4) . . . . ? C17 Fe2 C24 C25 50.8(7) . . . . ? C23 C24 C25 C26 0.5(6) . . . . ? Fe2 C24 C25 C26 59.5(4) . . . . ? C23 C24 C25 Fe2 -59.1(3) . . . . ? C23 Fe2 C25 C26 -81.4(3) . . . . ? C19 Fe2 C25 C26 -159.2(5) . . . . ? C18 Fe2 C25 C26 45.8(7) . . . . ? C20 Fe2 C25 C26 165.2(3) . . . . ? C22 Fe2 C25 C26 -37.7(3) . . . . ? C24 Fe2 C25 C26 -119.3(5) . . . . ? C21 Fe2 C25 C26 123.1(3) . . . . ? C17 Fe2 C25 C26 80.6(4) . . . . ? C23 Fe2 C25 C24 37.9(3) . . . . ? C19 Fe2 C25 C24 -40.0(7) . . . . ? C18 Fe2 C25 C24 165.1(5) . . . . ? C26 Fe2 C25 C24 119.3(5) . . . . ? C20 Fe2 C25 C24 -75.5(4) . . . . ? C22 Fe2 C25 C24 81.6(3) . . . . ? C21 Fe2 C25 C24 -117.6(3) . . . . ? C17 Fe2 C25 C24 -160.1(3) . . . . ? C24 C25 C26 C22 -0.1(6) . . . . ? Fe2 C25 C26 C22 59.5(3) . . . . ? C24 C25 C26 Fe2 -59.6(4) . . . . ? C23 C22 C26 C25 -0.4(6) . . . . ? Fe2 C22 C26 C25 -59.4(4) . . . . ? C23 C22 C26 Fe2 59.0(3) . . . . ? C23 Fe2 C26 C25 81.7(3) . . . . ? C19 Fe2 C26 C25 160.6(5) . . . . ? C18 Fe2 C26 C25 -162.3(3) . . . . ? C20 Fe2 C26 C25 -40.2(7) . . . . ? C22 Fe2 C26 C25 119.2(4) . . . . ? C24 Fe2 C26 C25 37.8(3) . . . . ? C21 Fe2 C26 C25 -76.7(4) . . . . ? C17 Fe2 C26 C25 -119.5(3) . . . . ? C23 Fe2 C26 C22 -37.4(3) . . . . ? C25 Fe2 C26 C22 -119.2(4) . . . . ? C19 Fe2 C26 C22 41.4(7) . . . . ? C18 Fe2 C26 C22 78.5(3) . . . . ? C20 Fe2 C26 C22 -159.4(5) . . . . ? C24 Fe2 C26 C22 -81.4(3) . . . . ? C21 Fe2 C26 C22 164.1(3) . . . . ? C17 Fe2 C26 C22 121.3(3) . . . . ? C5 C6 C27 C31 130.0(5) . . . . ? C1 C6 C27 C31 -57.4(7) . . . . ? C5 C6 C27 C28 -57.2(6) . . . . ? C1 C6 C27 C28 115.3(5) . . . . ? C5 C6 C27 Fe3 34.2(7) . . . . ? C1 C6 C27 Fe3 -153.2(4) . . . . ? C35 Fe3 C27 C31 157.7(7) . . . . ? C36 Fe3 C27 C31 -37.7(7) . . . . ? C29 Fe3 C27 C31 81.8(3) . . . . ? C30 Fe3 C27 C31 37.9(3) . . . . ? C28 Fe3 C27 C31 119.4(4) . . . . ? C34 Fe3 C27 C31 -163.2(3) . . . . ? C32 Fe3 C27 C31 -77.3(4) . . . . ? C33 Fe3 C27 C31 -120.5(3) . . . . ? C35 Fe3 C27 C28 38.3(8) . . . . ? C31 Fe3 C27 C28 -119.4(4) . . . . ? C36 Fe3 C27 C28 -157.0(6) . . . . ? C29 Fe3 C27 C28 -37.6(3) . . . . ? C30 Fe3 C27 C28 -81.4(3) . . . . ? C34 Fe3 C27 C28 77.4(4) . . . . ? C32 Fe3 C27 C28 163.3(3) . . . . ? C33 Fe3 C27 C28 120.2(3) . . . . ? C35 Fe3 C27 C6 -78.8(8) . . . . ? C31 Fe3 C27 C6 123.5(6) . . . . ? C36 Fe3 C27 C6 85.8(7) . . . . ? C29 Fe3 C27 C6 -154.8(5) . . . . ? C30 Fe3 C27 C6 161.4(5) . . . . ? C28 Fe3 C27 C6 -117.1(6) . . . . ? C34 Fe3 C27 C6 -39.7(6) . . . . ? C32 Fe3 C27 C6 46.2(5) . . . . ? C33 Fe3 C27 C6 3.0(5) . . . . ? C31 C27 C28 C29 0.6(6) . . . . ? C6 C27 C28 C29 -173.4(4) . . . . ? Fe3 C27 C28 C29 59.2(4) . . . . ? C31 C27 C28 Fe3 -58.6(3) . . . . ? C6 C27 C28 Fe3 127.4(4) . . . . ? C35 Fe3 C28 C29 74.9(4) . . . . ? C31 Fe3 C28 C29 -81.9(3) . . . . ? C36 Fe3 C28 C29 38.8(7) . . . . ? C30 Fe3 C28 C29 -38.0(3) . . . . ? C34 Fe3 C28 C29 117.6(4) . . . . ? C32 Fe3 C28 C29 -166.0(6) . . . . ? C27 Fe3 C28 C29 -119.4(4) . . . . ? C33 Fe3 C28 C29 159.4(3) . . . . ? C35 Fe3 C28 C27 -165.7(3) . . . . ? C31 Fe3 C28 C27 37.5(3) . . . . ? C36 Fe3 C28 C27 158.2(5) . . . . ? C29 Fe3 C28 C27 119.4(4) . . . . ? C30 Fe3 C28 C27 81.4(3) . . . . ? C34 Fe3 C28 C27 -123.0(3) . . . . ? C32 Fe3 C28 C27 -46.7(8) . . . . ? C33 Fe3 C28 C27 -81.3(4) . . . . ? C27 C28 C29 C30 0.3(6) . . . . ? Fe3 C28 C29 C30 59.7(4) . . . . ? C27 C28 C29 Fe3 -59.4(3) . . . . ? C35 Fe3 C29 C30 118.8(3) . . . . ? C31 Fe3 C29 C30 -37.2(3) . . . . ? C36 Fe3 C29 C30 77.5(4) . . . . ? C28 Fe3 C29 C30 -118.7(4) . . . . ? C34 Fe3 C29 C30 159.5(3) . . . . ? C32 Fe3 C29 C30 49.7(7) . . . . ? C27 Fe3 C29 C30 -80.9(3) . . . . ? C33 Fe3 C29 C30 -173.2(5) . . . . ? C35 Fe3 C29 C28 -122.6(3) . . . . ? C31 Fe3 C29 C28 81.5(3) . . . . ? C36 Fe3 C29 C28 -163.8(3) . . . . ? C30 Fe3 C29 C28 118.7(4) . . . . ? C34 Fe3 C29 C28 -81.8(4) . . . . ? C32 Fe3 C29 C28 168.3(5) . . . . ? C27 Fe3 C29 C28 37.8(3) . . . . ? C33 Fe3 C29 C28 -54.5(7) . . . . ? C28 C29 C30 C31 -1.1(6) . . . . ? Fe3 C29 C30 C31 58.6(4) . . . . ? C28 C29 C30 Fe3 -59.7(4) . . . . ? C35 Fe3 C30 C31 161.8(3) . . . . ? C36 Fe3 C30 C31 120.7(3) . . . . ? C29 Fe3 C30 C31 -120.2(4) . . . . ? C28 Fe3 C30 C31 -82.1(3) . . . . ? C34 Fe3 C30 C31 -169.4(5) . . . . ? C32 Fe3 C30 C31 80.3(4) . . . . ? C27 Fe3 C30 C31 -37.8(3) . . . . ? C33 Fe3 C30 C31 52.8(7) . . . . ? C35 Fe3 C30 C29 -78.1(4) . . . . ? C31 Fe3 C30 C29 120.2(4) . . . . ? C36 Fe3 C30 C29 -119.2(3) . . . . ? C28 Fe3 C30 C29 38.1(3) . . . . ? C34 Fe3 C30 C29 -49.3(7) . . . . ? C32 Fe3 C30 C29 -159.5(3) . . . . ? C27 Fe3 C30 C29 82.3(3) . . . . ? C33 Fe3 C30 C29 173.0(6) . . . . ? C29 C30 C31 C27 1.5(6) . . . . ? Fe3 C30 C31 C27 60.2(3) . . . . ? C29 C30 C31 Fe3 -58.7(4) . . . . ? C28 C27 C31 C30 -1.3(6) . . . . ? C6 C27 C31 C30 172.4(5) . . . . ? Fe3 C27 C31 C30 -60.0(4) . . . . ? C28 C27 C31 Fe3 58.7(3) . . . . ? C6 C27 C31 Fe3 -127.7(5) . . . . ? C35 Fe3 C31 C30 -42.6(7) . . . . ? C36 Fe3 C31 C30 -76.3(4) . . . . ? C29 Fe3 C31 C30 37.2(3) . . . . ? C28 Fe3 C31 C30 81.0(3) . . . . ? C34 Fe3 C31 C30 166.9(7) . . . . ? C32 Fe3 C31 C30 -118.8(3) . . . . ? C27 Fe3 C31 C30 118.9(4) . . . . ? C33 Fe3 C31 C30 -160.4(3) . . . . ? C35 Fe3 C31 C27 -161.5(6) . . . . ? C36 Fe3 C31 C27 164.9(3) . . . . ? C29 Fe3 C31 C27 -81.7(3) . . . . ? C30 Fe3 C31 C27 -118.9(4) . . . . ? C28 Fe3 C31 C27 -37.8(3) . . . . ? C34 Fe3 C31 C27 48.0(8) . . . . ? C32 Fe3 C31 C27 122.3(3) . . . . ? C33 Fe3 C31 C27 80.8(4) . . . . ? C35 Fe3 C32 C36 -38.2(4) . . . . ? C31 Fe3 C32 C36 117.0(4) . . . . ? C29 Fe3 C32 C36 38.4(8) . . . . ? C30 Fe3 C32 C36 74.4(4) . . . . ? C28 Fe3 C32 C36 -165.6(6) . . . . ? C34 Fe3 C32 C36 -82.2(4) . . . . ? C27 Fe3 C32 C36 159.0(3) . . . . ? C33 Fe3 C32 C36 -119.8(5) . . . . ? C35 Fe3 C32 C33 81.6(4) . . . . ? C31 Fe3 C32 C33 -123.2(3) . . . . ? C36 Fe3 C32 C33 119.8(5) . . . . ? C29 Fe3 C32 C33 158.2(5) . . . . ? C30 Fe3 C32 C33 -165.8(3) . . . . ? C28 Fe3 C32 C33 -45.8(8) . . . . ? C34 Fe3 C32 C33 37.6(3) . . . . ? C27 Fe3 C32 C33 -81.3(4) . . . . ? C36 C32 C33 C34 -0.6(6) . . . . ? Fe3 C32 C33 C34 -59.4(4) . . . . ? C36 C32 C33 Fe3 58.9(4) . . . . ? C35 Fe3 C33 C34 37.8(4) . . . . ? C31 Fe3 C33 C34 -164.6(3) . . . . ? C36 Fe3 C33 C34 81.6(4) . . . . ? C29 Fe3 C33 C34 -37.0(7) . . . . ? C30 Fe3 C33 C34 155.9(6) . . . . ? C28 Fe3 C33 C34 -77.5(4) . . . . ? C32 Fe3 C33 C34 119.0(5) . . . . ? C27 Fe3 C33 C34 -121.3(3) . . . . ? C35 Fe3 C33 C32 -81.2(4) . . . . ? C31 Fe3 C33 C32 76.4(4) . . . . ? C36 Fe3 C33 C32 -37.3(3) . . . . ? C29 Fe3 C33 C32 -156.0(6) . . . . ? C30 Fe3 C33 C32 36.9(8) . . . . ? C28 Fe3 C33 C32 163.5(3) . . . . ? C34 Fe3 C33 C32 -119.0(5) . . . . ? C27 Fe3 C33 C32 119.7(3) . . . . ? C32 C33 C34 C35 0.3(7) . . . . ? Fe3 C33 C34 C35 -59.1(4) . . . . ? C32 C33 C34 Fe3 59.4(4) . . . . ? C35 Fe3 C34 C33 -119.1(5) . . . . ? C31 Fe3 C34 C33 43.3(9) . . . . ? C36 Fe3 C34 C33 -81.6(4) . . . . ? C29 Fe3 C34 C33 165.4(3) . . . . ? C30 Fe3 C34 C33 -158.9(5) . . . . ? C28 Fe3 C34 C33 122.3(3) . . . . ? C32 Fe3 C34 C33 -37.8(3) . . . . ? C27 Fe3 C34 C33 79.8(4) . . . . ? C31 Fe3 C34 C35 162.4(6) . . . . ? C36 Fe3 C34 C35 37.6(4) . . . . ? C29 Fe3 C34 C35 -75.5(4) . . . . ? C30 Fe3 C34 C35 -39.8(8) . . . . ? C28 Fe3 C34 C35 -118.5(4) . . . . ? C32 Fe3 C34 C35 81.4(4) . . . . ? C27 Fe3 C34 C35 -161.1(4) . . . . ? C33 Fe3 C34 C35 119.1(5) . . . . ? C33 C34 C35 C36 0.0(7) . . . . ? Fe3 C34 C35 C36 -59.7(4) . . . . ? C33 C34 C35 Fe3 59.7(4) . . . . ? C31 Fe3 C35 C36 -46.8(8) . . . . ? C29 Fe3 C35 C36 -118.9(4) . . . . ? C30 Fe3 C35 C36 -77.5(4) . . . . ? C28 Fe3 C35 C36 -159.7(3) . . . . ? C34 Fe3 C35 C36 119.4(6) . . . . ? C32 Fe3 C35 C36 38.1(4) . . . . ? C27 Fe3 C35 C36 171.4(6) . . . . ? C33 Fe3 C35 C36 81.9(4) . . . . ? C31 Fe3 C35 C34 -166.1(5) . . . . ? C36 Fe3 C35 C34 -119.4(6) . . . . ? C29 Fe3 C35 C34 121.8(4) . . . . ? C30 Fe3 C35 C34 163.1(4) . . . . ? C28 Fe3 C35 C34 80.9(4) . . . . ? C32 Fe3 C35 C34 -81.3(4) . . . . ? C27 Fe3 C35 C34 52.0(9) . . . . ? C33 Fe3 C35 C34 -37.5(4) . . . . ? C34 C35 C36 C32 -0.4(7) . . . . ? Fe3 C35 C36 C32 -60.3(4) . . . . ? C34 C35 C36 Fe3 59.9(4) . . . . ? C33 C32 C36 C35 0.6(6) . . . . ? Fe3 C32 C36 C35 59.8(4) . . . . ? C33 C32 C36 Fe3 -59.3(4) . . . . ? C31 Fe3 C36 C35 160.1(4) . . . . ? C29 Fe3 C36 C35 77.9(4) . . . . ? C30 Fe3 C36 C35 119.1(4) . . . . ? C28 Fe3 C36 C35 49.6(7) . . . . ? C34 Fe3 C36 C35 -37.5(4) . . . . ? C32 Fe3 C36 C35 -118.3(5) . . . . ? C27 Fe3 C36 C35 -172.2(5) . . . . ? C33 Fe3 C36 C35 -81.0(4) . . . . ? C35 Fe3 C36 C32 118.3(5) . . . . ? C31 Fe3 C36 C32 -81.6(4) . . . . ? C29 Fe3 C36 C32 -163.8(3) . . . . ? C30 Fe3 C36 C32 -122.6(4) . . . . ? C28 Fe3 C36 C32 167.9(5) . . . . ? C34 Fe3 C36 C32 80.7(4) . . . . ? C27 Fe3 C36 C32 -53.9(7) . . . . ? C33 Fe3 C36 C32 37.3(4) . . . . ? #===END