# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_pm002 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H18 Fe4 O6 Te2' _chemical_formula_weight 905.00 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7353(5) _cell_length_b 13.4490(11) _cell_length_c 13.933(2) _cell_angle_alpha 75.851(9) _cell_angle_beta 80.947(9) _cell_angle_gamma 80.713(7) _cell_volume 1376.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7716 _cell_measurement_theta_min 2.9295 _cell_measurement_theta_max 32.5285 _exptl_crystal_description block _exptl_crystal_colour red-orange _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.183 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 860 _exptl_absorpt_coefficient_mu 4.182 _exptl_absorpt_correction_T_min 0.3572 _exptl_absorpt_correction_T_max 0.4738 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Micro-Focus (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION SUPER NOVA' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9602 _diffrn_reflns_av_R_equivalents 0.0432 _diffrn_reflns_av_sigmaI/netI 0.0461 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4836 _reflns_number_gt 4376 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment RIDING _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4836 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0404 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.0980 _refine_ls_wR_factor_gt 0.0945 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.60261(8) 0.16191(5) 0.61484(5) 0.03337(17) Uani 1 1 d . . . Fe2 Fe 0.89671(8) 0.22714(5) 0.63356(5) 0.03386(17) Uani 1 1 d . . . Fe3 Fe 0.53964(9) 0.51332(5) 0.78241(5) 0.03973(19) Uani 1 1 d . . . Fe4 Fe 0.91122(9) -0.14824(5) 0.91058(5) 0.03674(18) Uani 1 1 d . . . Te1 Te 0.62806(4) 0.23424(2) 0.76329(2) 0.02929(11) Uani 1 1 d . . . Te2 Te 0.86712(4) 0.03481(2) 0.67340(2) 0.03621(12) Uani 1 1 d . . . O1 O 0.3701(6) 0.3418(3) 0.5256(3) 0.0692(12) Uani 1 1 d . . . O2 O 0.3355(6) 0.0266(4) 0.7153(4) 0.0845(16) Uani 1 1 d . . . O3 O 0.6924(11) 0.1132(7) 0.4198(4) 0.155(4) Uani 1 1 d . . . O4 O 0.8262(7) 0.4413(4) 0.5256(4) 0.0919(17) Uani 1 1 d . . . O5 O 1.1432(6) 0.2497(4) 0.7632(3) 0.0751(14) Uani 1 1 d . . . O6 O 1.1409(8) 0.1861(4) 0.4603(4) 0.098(2) Uani 1 1 d . . . C1 C 0.4632(7) 0.2740(4) 0.5625(4) 0.0422(12) Uani 1 1 d . . . C2 C 0.4394(7) 0.0791(4) 0.6732(5) 0.0513(14) Uani 1 1 d . . . C3 C 0.6600(10) 0.1308(6) 0.4970(5) 0.078(2) Uani 1 1 d . . . C4 C 0.8506(7) 0.3580(5) 0.5704(4) 0.0515(14) Uani 1 1 d . . . C6 C 1.0431(9) 0.2016(5) 0.5272(5) 0.0597(16) Uani 1 1 d . . . C5 C 1.0490(7) 0.2400(4) 0.7125(4) 0.0471(12) Uani 1 1 d . . . C7 C 0.4796(6) 0.3823(4) 0.7536(4) 0.0387(11) Uani 1 1 d . . . C8 C 0.4445(7) 0.4679(4) 0.6741(4) 0.0460(12) Uani 1 1 d . . . H8 H 0.4950 0.4747 0.6080 0.055 Uiso 1 1 calc R . . C9 C 0.3191(8) 0.5415(5) 0.7128(5) 0.0603(16) Uani 1 1 d . . . H9 H 0.2731 0.6054 0.6765 0.072 Uiso 1 1 calc R . . C10 C 0.2755(8) 0.5020(5) 0.8155(5) 0.0613(17) Uani 1 1 d . . . H10 H 0.1952 0.5348 0.8587 0.074 Uiso 1 1 calc R . . C11 C 0.3746(7) 0.4041(4) 0.8417(4) 0.0481(13) Uani 1 1 d . . . H11 H 0.3722 0.3611 0.9052 0.058 Uiso 1 1 calc R . . C12 C 0.7989(8) 0.4992(5) 0.8024(5) 0.0604(16) Uani 1 1 d . . . H12 H 0.8809 0.4407 0.8004 0.072 Uiso 1 1 calc R . . C13 C 0.7619(9) 0.5803(5) 0.7206(5) 0.0638(16) Uani 1 1 d . . . H13 H 0.8148 0.5854 0.6551 0.077 Uiso 1 1 calc R . . C14 C 0.6284(10) 0.6532(5) 0.7561(5) 0.0682(19) Uani 1 1 d . . . H14 H 0.5775 0.7146 0.7181 0.082 Uiso 1 1 calc R . . C15 C 0.5877(10) 0.6154(5) 0.8588(5) 0.0676(18) Uani 1 1 d . . . H15 H 0.5048 0.6477 0.9011 0.081 Uiso 1 1 calc R . . C16 C 0.6932(9) 0.5204(5) 0.8870(5) 0.0649(17) Uani 1 1 d . . . H16 H 0.6924 0.4790 0.9511 0.078 Uiso 1 1 calc R . . C17 C 0.7885(6) -0.0184(4) 0.8273(3) 0.0364(10) Uani 1 1 d . . . C18 C 0.8420(8) 0.0047(4) 0.9103(4) 0.0473(13) Uani 1 1 d . . . H18 H 0.9196 0.0513 0.9086 0.057 Uiso 1 1 calc R . . C19 C 0.7552(9) -0.0567(5) 0.9981(4) 0.0593(17) Uani 1 1 d . . . H19 H 0.7657 -0.0563 1.0635 0.071 Uiso 1 1 calc R . . C20 C 0.6508(8) -0.1181(5) 0.9679(4) 0.0601(17) Uani 1 1 d . . . H20 H 0.5815 -0.1653 1.0102 0.072 Uiso 1 1 calc R . . C21 C 0.6694(6) -0.0957(4) 0.8629(4) 0.0478(13) Uani 1 1 d . . . H21 H 0.6152 -0.1253 0.8236 0.057 Uiso 1 1 calc R . . C22 C 1.1759(8) -0.1846(5) 0.9138(7) 0.072(2) Uani 1 1 d . . . H22 H 1.2518 -0.1395 0.9187 0.087 Uiso 1 1 calc R . . C23 C 1.1345(9) -0.1974(5) 0.8275(5) 0.0656(19) Uani 1 1 d . . . H23 H 1.1775 -0.1634 0.7638 0.079 Uiso 1 1 calc R . . C24 C 1.0181(9) -0.2691(6) 0.8497(7) 0.076(2) Uani 1 1 d . . . H24 H 0.9674 -0.2922 0.8042 0.091 Uiso 1 1 calc R . . C25 C 0.9901(10) -0.3011(5) 0.9544(8) 0.096(3) Uani 1 1 d . . . H25 H 0.9178 -0.3494 0.9916 0.116 Uiso 1 1 calc R . . C26 C 1.0927(12) -0.2458(7) 0.9908(6) 0.088(3) Uani 1 1 d . . . H26 H 1.1014 -0.2508 1.0577 0.105 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 0.0328(4) 0.0328(4) 0.0358(4) -0.0103(3) -0.0059(3) -0.0023(3) Fe2 0.0293(4) 0.0327(4) 0.0381(4) -0.0076(3) 0.0014(3) -0.0054(3) Fe3 0.0460(4) 0.0266(4) 0.0471(4) -0.0101(3) -0.0082(3) -0.0010(3) Fe4 0.0381(4) 0.0251(4) 0.0415(4) -0.0052(3) -0.0009(3) 0.0049(3) Te1 0.02942(18) 0.02453(18) 0.03230(18) -0.00707(12) -0.00094(13) -0.00049(12) Te2 0.0354(2) 0.02920(19) 0.0419(2) -0.01093(14) -0.00082(14) 0.00272(13) O1 0.084(3) 0.043(2) 0.082(3) -0.004(2) -0.047(3) 0.008(2) O2 0.061(3) 0.061(3) 0.130(4) 0.001(3) -0.022(3) -0.028(2) O3 0.173(7) 0.228(9) 0.069(4) -0.089(5) -0.022(4) 0.053(6) O4 0.104(4) 0.048(3) 0.097(4) 0.018(3) 0.009(3) -0.003(3) O5 0.051(3) 0.107(4) 0.080(3) -0.039(3) -0.018(2) -0.012(3) O6 0.117(4) 0.093(4) 0.085(4) -0.047(3) 0.057(3) -0.039(3) C1 0.047(3) 0.040(3) 0.043(3) -0.008(2) -0.013(2) -0.010(2) C2 0.042(3) 0.037(3) 0.077(4) -0.013(3) -0.018(3) -0.004(2) C3 0.082(5) 0.100(6) 0.054(4) -0.037(4) -0.022(3) 0.028(4) C4 0.041(3) 0.051(4) 0.053(3) -0.003(3) 0.007(2) -0.005(2) C6 0.068(4) 0.055(4) 0.057(3) -0.019(3) 0.017(3) -0.024(3) C5 0.035(3) 0.053(3) 0.056(3) -0.021(3) 0.001(2) -0.008(2) C7 0.033(2) 0.031(3) 0.052(3) -0.013(2) -0.003(2) -0.0021(19) C8 0.053(3) 0.033(3) 0.055(3) -0.009(2) -0.022(3) -0.002(2) C9 0.053(3) 0.035(3) 0.096(5) -0.020(3) -0.030(3) 0.012(3) C10 0.043(3) 0.047(3) 0.091(5) -0.027(3) 0.006(3) 0.006(3) C11 0.048(3) 0.035(3) 0.056(3) -0.014(2) 0.013(3) -0.001(2) C12 0.047(3) 0.053(4) 0.088(5) -0.021(3) -0.021(3) -0.004(3) C13 0.067(4) 0.063(4) 0.068(4) -0.015(3) -0.008(3) -0.027(3) C14 0.095(5) 0.030(3) 0.088(5) -0.005(3) -0.039(4) -0.016(3) C15 0.084(5) 0.055(4) 0.077(4) -0.037(3) -0.014(4) -0.011(3) C16 0.087(5) 0.061(4) 0.056(4) -0.014(3) -0.025(3) -0.018(3) C17 0.035(3) 0.027(2) 0.041(3) -0.0035(19) 0.000(2) 0.0029(19) C18 0.058(3) 0.032(3) 0.050(3) -0.012(2) -0.014(3) 0.010(2) C19 0.076(4) 0.051(4) 0.038(3) -0.011(3) 0.001(3) 0.027(3) C20 0.053(3) 0.050(3) 0.057(4) 0.008(3) 0.010(3) 0.005(3) C21 0.029(3) 0.040(3) 0.068(4) -0.005(3) -0.002(2) 0.002(2) C22 0.047(4) 0.056(4) 0.120(6) -0.037(4) -0.019(4) 0.010(3) C23 0.055(4) 0.054(4) 0.066(4) -0.001(3) 0.014(3) 0.019(3) C24 0.060(4) 0.065(5) 0.120(6) -0.064(5) -0.034(4) 0.028(4) C25 0.064(4) 0.026(3) 0.153(8) 0.019(4) 0.046(5) 0.015(3) C26 0.094(6) 0.085(6) 0.068(4) -0.021(4) -0.023(4) 0.056(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. ; 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 C3 1.765(6) . ? Fe1 C1 1.775(5) . ? Fe1 C2 1.784(6) . ? Fe1 Te1 2.5371(8) . ? Fe1 Te2 2.5474(7) . ? Fe1 Fe2 2.6373(9) . ? Fe2 C4 1.772(6) . ? Fe2 C6 1.786(6) . ? Fe2 C5 1.787(6) . ? Fe2 Te1 2.5364(8) . ? Fe2 Te2 2.5496(8) . ? Fe3 C9 2.031(6) . ? Fe3 C8 2.034(5) . ? Fe3 C14 2.036(6) . ? Fe3 C7 2.037(5) . ? Fe3 C11 2.037(5) . ? Fe3 C15 2.039(6) . ? Fe3 C13 2.040(6) . ? Fe3 C12 2.041(6) . ? Fe3 C10 2.045(6) . ? Fe3 C16 2.047(6) . ? Fe4 C24 2.016(6) . ? Fe4 C25 2.018(6) . ? Fe4 C17 2.029(4) . ? Fe4 C26 2.031(7) . ? Fe4 C22 2.032(6) . ? Fe4 C23 2.034(6) . ? Fe4 C18 2.039(5) . ? Fe4 C21 2.043(5) . ? Fe4 C19 2.061(5) . ? Fe4 C20 2.061(6) . ? Te1 C7 2.117(5) . ? Te2 C17 2.112(5) . ? O1 C1 1.136(6) . ? O2 C2 1.150(7) . ? O3 C3 1.139(8) . ? O4 C4 1.143(7) . ? O5 C5 1.133(6) . ? O6 C6 1.143(7) . ? C7 C8 1.413(7) . ? C7 C11 1.427(7) . ? C8 C9 1.414(8) . ? C8 H8 0.9300 . ? C9 C10 1.407(9) . ? C9 H9 0.9300 . ? C10 C11 1.408(8) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 C16 1.387(9) . ? C12 C13 1.402(9) . ? C12 H12 0.9300 . ? C13 C14 1.422(10) . ? C13 H13 0.9300 . ? C14 C15 1.399(9) . ? C14 H14 0.9300 . ? C15 C16 1.404(9) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 C18 1.404(7) . ? C17 C21 1.445(7) . ? C18 C19 1.433(8) . ? C18 H18 0.9300 . ? C19 C20 1.416(9) . ? C19 H19 0.9300 . ? C20 C21 1.408(8) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 C26 1.328(11) . ? C22 C23 1.348(10) . ? C22 H22 0.9300 . ? C23 C24 1.373(10) . ? C23 H23 0.9300 . ? C24 C25 1.408(12) . ? C24 H24 0.9300 . ? C25 C26 1.394(13) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 Fe1 C1 90.6(3) . . ? C3 Fe1 C2 102.4(4) . . ? C1 Fe1 C2 99.4(2) . . ? C3 Fe1 Te1 158.6(3) . . ? C1 Fe1 Te1 92.04(17) . . ? C2 Fe1 Te1 98.1(2) . . ? C3 Fe1 Te2 88.0(2) . . ? C1 Fe1 Te2 164.16(17) . . ? C2 Fe1 Te2 96.28(18) . . ? Te1 Fe1 Te2 83.65(2) . . ? C3 Fe1 Fe2 100.2(3) . . ? C1 Fe1 Fe2 105.94(16) . . ? C2 Fe1 Fe2 145.59(19) . . ? Te1 Fe1 Fe2 58.67(2) . . ? Te2 Fe1 Fe2 58.88(2) . . ? C4 Fe2 C6 90.0(3) . . ? C4 Fe2 C5 100.0(3) . . ? C6 Fe2 C5 101.3(3) . . ? C4 Fe2 Te1 94.25(18) . . ? C6 Fe2 Te1 162.1(2) . . ? C5 Fe2 Te1 95.13(17) . . ? C4 Fe2 Te2 154.6(2) . . ? C6 Fe2 Te2 85.08(19) . . ? C5 Fe2 Te2 105.45(19) . . ? Te1 Fe2 Te2 83.61(2) . . ? C4 Fe2 Fe1 98.51(19) . . ? C6 Fe2 Fe1 103.5(2) . . ? C5 Fe2 Fe1 148.95(18) . . ? Te1 Fe2 Fe1 58.69(2) . . ? Te2 Fe2 Fe1 58.80(2) . . ? C9 Fe3 C8 40.7(2) . . ? C9 Fe3 C14 104.9(3) . . ? C8 Fe3 C14 121.3(2) . . ? C9 Fe3 C7 68.3(2) . . ? C8 Fe3 C7 40.6(2) . . ? C14 Fe3 C7 158.8(3) . . ? C9 Fe3 C11 68.1(3) . . ? C8 Fe3 C11 68.5(2) . . ? C14 Fe3 C11 157.0(3) . . ? C7 Fe3 C11 41.0(2) . . ? C9 Fe3 C15 120.0(3) . . ? C8 Fe3 C15 156.2(3) . . ? C14 Fe3 C15 40.2(3) . . ? C7 Fe3 C15 160.8(3) . . ? C11 Fe3 C15 122.9(3) . . ? C9 Fe3 C13 122.4(3) . . ? C8 Fe3 C13 108.3(3) . . ? C14 Fe3 C13 40.8(3) . . ? C7 Fe3 C13 124.6(2) . . ? C11 Fe3 C13 161.2(3) . . ? C15 Fe3 C13 67.7(3) . . ? C9 Fe3 C12 160.2(3) . . ? C8 Fe3 C12 125.9(3) . . ? C14 Fe3 C12 67.9(3) . . ? C7 Fe3 C12 111.4(2) . . ? C11 Fe3 C12 125.6(2) . . ? C15 Fe3 C12 67.2(3) . . ? C13 Fe3 C12 40.2(2) . . ? C9 Fe3 C10 40.4(3) . . ? C8 Fe3 C10 68.3(3) . . ? C14 Fe3 C10 120.3(3) . . ? C7 Fe3 C10 68.3(2) . . ? C11 Fe3 C10 40.4(2) . . ? C15 Fe3 C10 105.9(3) . . ? C13 Fe3 C10 157.4(3) . . ? C12 Fe3 C10 159.3(3) . . ? C9 Fe3 C16 156.6(3) . . ? C8 Fe3 C16 162.1(3) . . ? C14 Fe3 C16 67.7(3) . . ? C7 Fe3 C16 126.3(2) . . ? C11 Fe3 C16 109.6(3) . . ? C15 Fe3 C16 40.2(3) . . ? C13 Fe3 C16 67.4(3) . . ? C12 Fe3 C16 39.7(3) . . ? C10 Fe3 C16 122.6(3) . . ? C24 Fe4 C25 40.9(3) . . ? C24 Fe4 C17 120.6(3) . . ? C25 Fe4 C17 156.3(4) . . ? C24 Fe4 C26 67.2(3) . . ? C25 Fe4 C26 40.3(4) . . ? C17 Fe4 C26 161.1(4) . . ? C24 Fe4 C22 66.0(3) . . ? C25 Fe4 C22 66.1(3) . . ? C17 Fe4 C22 126.0(3) . . ? C26 Fe4 C22 38.2(3) . . ? C24 Fe4 C23 39.6(3) . . ? C25 Fe4 C23 67.0(3) . . ? C17 Fe4 C23 108.5(2) . . ? C26 Fe4 C23 65.4(3) . . ? C22 Fe4 C23 38.7(3) . . ? C24 Fe4 C18 154.9(3) . . ? C25 Fe4 C18 162.4(4) . . ? C17 Fe4 C18 40.4(2) . . ? C26 Fe4 C18 125.6(3) . . ? C22 Fe4 C18 109.2(3) . . ? C23 Fe4 C18 121.0(3) . . ? C24 Fe4 C21 107.9(3) . . ? C25 Fe4 C21 120.8(3) . . ? C17 Fe4 C21 41.6(2) . . ? C26 Fe4 C21 156.6(4) . . ? C22 Fe4 C21 162.7(3) . . ? C23 Fe4 C21 126.4(3) . . ? C18 Fe4 C21 68.9(2) . . ? C24 Fe4 C19 162.9(3) . . ? C25 Fe4 C19 125.7(3) . . ? C17 Fe4 C19 68.1(2) . . ? C26 Fe4 C19 109.7(3) . . ? C22 Fe4 C19 122.7(3) . . ? C23 Fe4 C19 156.1(3) . . ? C18 Fe4 C19 40.9(2) . . ? C21 Fe4 C19 67.9(3) . . ? C24 Fe4 C20 126.1(3) . . ? C25 Fe4 C20 108.6(3) . . ? C17 Fe4 C20 68.4(2) . . ? C26 Fe4 C20 122.9(3) . . ? C22 Fe4 C20 156.6(3) . . ? C23 Fe4 C20 162.7(3) . . ? C18 Fe4 C20 68.5(2) . . ? C21 Fe4 C20 40.1(2) . . ? C19 Fe4 C20 40.2(3) . . ? C7 Te1 Fe2 114.66(13) . . ? C7 Te1 Fe1 110.83(14) . . ? Fe2 Te1 Fe1 62.64(2) . . ? C17 Te2 Fe1 103.25(12) . . ? C17 Te2 Fe2 110.41(13) . . ? Fe1 Te2 Fe2 62.32(2) . . ? O1 C1 Fe1 175.5(5) . . ? O2 C2 Fe1 176.6(6) . . ? O3 C3 Fe1 177.7(7) . . ? O4 C4 Fe2 176.6(5) . . ? O6 C6 Fe2 177.8(6) . . ? O5 C5 Fe2 178.6(5) . . ? C8 C7 C11 107.7(4) . . ? C8 C7 Fe3 69.6(3) . . ? C11 C7 Fe3 69.5(3) . . ? C8 C7 Te1 134.1(4) . . ? C11 C7 Te1 117.9(4) . . ? Fe3 C7 Te1 130.4(2) . . ? C7 C8 C9 107.8(5) . . ? C7 C8 Fe3 69.8(3) . . ? C9 C8 Fe3 69.5(3) . . ? C7 C8 H8 126.1 . . ? C9 C8 H8 126.1 . . ? Fe3 C8 H8 126.1 . . ? C10 C9 C8 108.5(5) . . ? C10 C9 Fe3 70.3(3) . . ? C8 C9 Fe3 69.7(3) . . ? C10 C9 H9 125.7 . . ? C8 C9 H9 125.7 . . ? Fe3 C9 H9 125.8 . . ? C9 C10 C11 108.1(5) . . ? C9 C10 Fe3 69.3(3) . . ? C11 C10 Fe3 69.5(3) . . ? C9 C10 H10 126.0 . . ? C11 C10 H10 126.0 . . ? Fe3 C10 H10 126.8 . . ? C10 C11 C7 107.9(5) . . ? C10 C11 Fe3 70.1(3) . . ? C7 C11 Fe3 69.5(3) . . ? C10 C11 H11 126.0 . . ? C7 C11 H11 126.0 . . ? Fe3 C11 H11 126.0 . . ? C16 C12 C13 108.8(6) . . ? C16 C12 Fe3 70.4(4) . . ? C13 C12 Fe3 69.9(3) . . ? C16 C12 H12 125.6 . . ? C13 C12 H12 125.6 . . ? Fe3 C12 H12 125.7 . . ? C12 C13 C14 107.4(6) . . ? C12 C13 Fe3 69.9(3) . . ? C14 C13 Fe3 69.4(4) . . ? C12 C13 H13 126.3 . . ? C14 C13 H13 126.3 . . ? Fe3 C13 H13 125.9 . . ? C15 C14 C13 107.4(6) . . ? C15 C14 Fe3 70.1(3) . . ? C13 C14 Fe3 69.7(3) . . ? C15 C14 H14 126.3 . . ? C13 C14 H14 126.3 . . ? Fe3 C14 H14 125.5 . . ? C14 C15 C16 108.4(6) . . ? C14 C15 Fe3 69.8(3) . . ? C16 C15 Fe3 70.2(3) . . ? C14 C15 H15 125.8 . . ? C16 C15 H15 125.8 . . ? Fe3 C15 H15 125.8 . . ? C12 C16 C15 108.1(6) . . ? C12 C16 Fe3 69.9(3) . . ? C15 C16 Fe3 69.6(3) . . ? C12 C16 H16 126.0 . . ? C15 C16 H16 126.0 . . ? Fe3 C16 H16 126.1 . . ? C18 C17 C21 108.3(5) . . ? C18 C17 Fe4 70.2(3) . . ? C21 C17 Fe4 69.7(3) . . ? C18 C17 Te2 130.3(4) . . ? C21 C17 Te2 121.3(4) . . ? Fe4 C17 Te2 122.7(2) . . ? C17 C18 C19 107.6(5) . . ? C17 C18 Fe4 69.4(3) . . ? C19 C18 Fe4 70.4(3) . . ? C17 C18 H18 126.2 . . ? C19 C18 H18 126.2 . . ? Fe4 C18 H18 125.6 . . ? C20 C19 C18 108.2(5) . . ? C20 C19 Fe4 69.9(3) . . ? C18 C19 Fe4 68.7(3) . . ? C20 C19 H19 125.9 . . ? C18 C19 H19 125.9 . . ? Fe4 C19 H19 127.0 . . ? C21 C20 C19 108.5(5) . . ? C21 C20 Fe4 69.2(3) . . ? C19 C20 Fe4 69.9(3) . . ? C21 C20 H20 125.8 . . ? C19 C20 H20 125.8 . . ? Fe4 C20 H20 126.7 . . ? C20 C21 C17 107.4(5) . . ? C20 C21 Fe4 70.6(3) . . ? C17 C21 Fe4 68.7(3) . . ? C20 C21 H21 126.3 . . ? C17 C21 H21 126.3 . . ? Fe4 C21 H21 125.9 . . ? C26 C22 C23 110.2(7) . . ? C26 C22 Fe4 70.9(4) . . ? C23 C22 Fe4 70.7(4) . . ? C26 C22 H22 124.9 . . ? C23 C22 H22 124.9 . . ? Fe4 C22 H22 125.1 . . ? C22 C23 C24 108.3(7) . . ? C22 C23 Fe4 70.5(4) . . ? C24 C23 Fe4 69.5(4) . . ? C22 C23 H23 125.8 . . ? C24 C23 H23 125.8 . . ? Fe4 C23 H23 125.7 . . ? C23 C24 C25 107.0(7) . . ? C23 C24 Fe4 70.9(4) . . ? C25 C24 Fe4 69.6(4) . . ? C23 C24 H24 126.5 . . ? C25 C24 H24 126.5 . . ? Fe4 C24 H24 124.6 . . ? C26 C25 C24 106.1(6) . . ? C26 C25 Fe4 70.4(4) . . ? C24 C25 Fe4 69.5(4) . . ? C26 C25 H25 127.0 . . ? C24 C25 H25 127.0 . . ? Fe4 C25 H25 124.8 . . ? C22 C26 C25 108.4(7) . . ? C22 C26 Fe4 71.0(4) . . ? C25 C26 Fe4 69.4(4) . . ? C22 C26 H26 125.8 . . ? C25 C26 H26 125.8 . . ? Fe4 C26 H26 125.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Fe1 Fe2 C4 86.3(3) . . . . ? C1 Fe1 Fe2 C4 -7.3(3) . . . . ? C2 Fe1 Fe2 C4 -143.2(4) . . . . ? Te1 Fe1 Fe2 C4 -89.80(19) . . . . ? Te2 Fe1 Fe2 C4 167.71(19) . . . . ? C3 Fe1 Fe2 C6 -5.8(3) . . . . ? C1 Fe1 Fe2 C6 -99.4(3) . . . . ? C2 Fe1 Fe2 C6 124.7(4) . . . . ? Te1 Fe1 Fe2 C6 178.1(2) . . . . ? Te2 Fe1 Fe2 C6 75.6(2) . . . . ? C3 Fe1 Fe2 C5 -147.7(4) . . . . ? C1 Fe1 Fe2 C5 118.7(4) . . . . ? C2 Fe1 Fe2 C5 -17.2(5) . . . . ? Te1 Fe1 Fe2 C5 36.2(4) . . . . ? Te2 Fe1 Fe2 C5 -66.3(4) . . . . ? C3 Fe1 Fe2 Te1 176.1(3) . . . . ? C1 Fe1 Fe2 Te1 82.50(18) . . . . ? C2 Fe1 Fe2 Te1 -53.4(3) . . . . ? Te2 Fe1 Fe2 Te1 -102.48(2) . . . . ? C3 Fe1 Fe2 Te2 -81.4(3) . . . . ? C1 Fe1 Fe2 Te2 -175.02(18) . . . . ? C2 Fe1 Fe2 Te2 49.1(3) . . . . ? Te1 Fe1 Fe2 Te2 102.48(2) . . . . ? C4 Fe2 Te1 C7 -4.3(3) . . . . ? C6 Fe2 Te1 C7 -107.7(7) . . . . ? C5 Fe2 Te1 C7 96.1(2) . . . . ? Te2 Fe2 Te1 C7 -158.89(15) . . . . ? Fe1 Fe2 Te1 C7 -101.71(15) . . . . ? C4 Fe2 Te1 Fe1 97.4(2) . . . . ? C6 Fe2 Te1 Fe1 -6.0(7) . . . . ? C5 Fe2 Te1 Fe1 -162.19(19) . . . . ? Te2 Fe2 Te1 Fe1 -57.18(2) . . . . ? C3 Fe1 Te1 C7 97.2(7) . . . . ? C1 Fe1 Te1 C7 0.3(2) . . . . ? C2 Fe1 Te1 C7 -99.5(2) . . . . ? Te2 Fe1 Te1 C7 165.06(14) . . . . ? Fe2 Fe1 Te1 C7 107.81(14) . . . . ? C3 Fe1 Te1 Fe2 -10.6(6) . . . . ? C1 Fe1 Te1 Fe2 -107.46(17) . . . . ? C2 Fe1 Te1 Fe2 152.71(18) . . . . ? Te2 Fe1 Te1 Fe2 57.25(2) . . . . ? C3 Fe1 Te2 C17 -150.5(3) . . . . ? C1 Fe1 Te2 C17 124.1(6) . . . . ? C2 Fe1 Te2 C17 -48.3(2) . . . . ? Te1 Fe1 Te2 C17 49.27(14) . . . . ? Fe2 Fe1 Te2 C17 106.32(14) . . . . ? C3 Fe1 Te2 Fe2 103.2(3) . . . . ? C1 Fe1 Te2 Fe2 17.8(6) . . . . ? C2 Fe1 Te2 Fe2 -154.6(2) . . . . ? Te1 Fe1 Te2 Fe2 -57.05(2) . . . . ? C4 Fe2 Te2 C17 -124.0(4) . . . . ? C6 Fe2 Te2 C17 156.4(3) . . . . ? C5 Fe2 Te2 C17 56.0(2) . . . . ? Te1 Fe2 Te2 C17 -37.58(14) . . . . ? Fe1 Fe2 Te2 C17 -94.65(14) . . . . ? C4 Fe2 Te2 Fe1 -29.4(4) . . . . ? C6 Fe2 Te2 Fe1 -109.0(2) . . . . ? C5 Fe2 Te2 Fe1 150.66(18) . . . . ? Te1 Fe2 Te2 Fe1 57.08(2) . . . . ? C3 Fe1 C1 O1 43(7) . . . . ? C2 Fe1 C1 O1 -59(7) . . . . ? Te1 Fe1 C1 O1 -158(7) . . . . ? Te2 Fe1 C1 O1 128(6) . . . . ? Fe2 Fe1 C1 O1 144(7) . . . . ? C3 Fe1 C2 O2 163(9) . . . . ? C1 Fe1 C2 O2 -104(9) . . . . ? Te1 Fe1 C2 O2 -11(9) . . . . ? Te2 Fe1 C2 O2 74(9) . . . . ? Fe2 Fe1 C2 O2 33(9) . . . . ? C1 Fe1 C3 O3 -13(23) . . . . ? C2 Fe1 C3 O3 87(23) . . . . ? Te1 Fe1 C3 O3 -110(23) . . . . ? Te2 Fe1 C3 O3 -177(100) . . . . ? Fe2 Fe1 C3 O3 -119(23) . . . . ? C6 Fe2 C4 O4 2(10) . . . . ? C5 Fe2 C4 O4 103(10) . . . . ? Te1 Fe2 C4 O4 -161(10) . . . . ? Te2 Fe2 C4 O4 -77(10) . . . . ? Fe1 Fe2 C4 O4 -102(10) . . . . ? C4 Fe2 C6 O6 88(17) . . . . ? C5 Fe2 C6 O6 -12(17) . . . . ? Te1 Fe2 C6 O6 -168(16) . . . . ? Te2 Fe2 C6 O6 -117(17) . . . . ? Fe1 Fe2 C6 O6 -173(17) . . . . ? C4 Fe2 C5 O5 52(25) . . . . ? C6 Fe2 C5 O5 144(25) . . . . ? Te1 Fe2 C5 O5 -44(25) . . . . ? Te2 Fe2 C5 O5 -128(25) . . . . ? Fe1 Fe2 C5 O5 -74(25) . . . . ? C9 Fe3 C7 C8 37.9(3) . . . . ? C14 Fe3 C7 C8 -37.1(8) . . . . ? C11 Fe3 C7 C8 119.0(4) . . . . ? C15 Fe3 C7 C8 157.3(7) . . . . ? C13 Fe3 C7 C8 -77.4(4) . . . . ? C12 Fe3 C7 C8 -120.8(4) . . . . ? C10 Fe3 C7 C8 81.5(4) . . . . ? C16 Fe3 C7 C8 -163.2(4) . . . . ? C9 Fe3 C7 C11 -81.1(4) . . . . ? C8 Fe3 C7 C11 -119.0(4) . . . . ? C14 Fe3 C7 C11 -156.1(7) . . . . ? C15 Fe3 C7 C11 38.3(8) . . . . ? C13 Fe3 C7 C11 163.6(4) . . . . ? C12 Fe3 C7 C11 120.2(4) . . . . ? C10 Fe3 C7 C11 -37.5(3) . . . . ? C16 Fe3 C7 C11 77.8(4) . . . . ? C9 Fe3 C7 Te1 169.1(4) . . . . ? C8 Fe3 C7 Te1 131.2(5) . . . . ? C14 Fe3 C7 Te1 94.1(7) . . . . ? C11 Fe3 C7 Te1 -109.8(5) . . . . ? C15 Fe3 C7 Te1 -71.5(8) . . . . ? C13 Fe3 C7 Te1 53.8(4) . . . . ? C12 Fe3 C7 Te1 10.4(4) . . . . ? C10 Fe3 C7 Te1 -147.3(4) . . . . ? C16 Fe3 C7 Te1 -32.0(5) . . . . ? Fe2 Te1 C7 C8 31.5(5) . . . . ? Fe1 Te1 C7 C8 -37.0(5) . . . . ? Fe2 Te1 C7 C11 -155.3(4) . . . . ? Fe1 Te1 C7 C11 136.2(4) . . . . ? Fe2 Te1 C7 Fe3 -69.3(3) . . . . ? Fe1 Te1 C7 Fe3 -137.8(3) . . . . ? C11 C7 C8 C9 -0.1(6) . . . . ? Fe3 C7 C8 C9 -59.4(4) . . . . ? Te1 C7 C8 C9 173.5(4) . . . . ? C11 C7 C8 Fe3 59.3(4) . . . . ? Te1 C7 C8 Fe3 -127.1(4) . . . . ? C9 Fe3 C8 C7 -119.0(5) . . . . ? C14 Fe3 C8 C7 165.2(3) . . . . ? C11 Fe3 C8 C7 -38.1(3) . . . . ? C15 Fe3 C8 C7 -161.7(6) . . . . ? C13 Fe3 C8 C7 122.2(3) . . . . ? C12 Fe3 C8 C7 81.1(4) . . . . ? C10 Fe3 C8 C7 -81.6(3) . . . . ? C16 Fe3 C8 C7 49.3(9) . . . . ? C14 Fe3 C8 C9 -75.8(5) . . . . ? C7 Fe3 C8 C9 119.0(5) . . . . ? C11 Fe3 C8 C9 80.9(4) . . . . ? C15 Fe3 C8 C9 -42.6(8) . . . . ? C13 Fe3 C8 C9 -118.8(4) . . . . ? C12 Fe3 C8 C9 -159.9(4) . . . . ? C10 Fe3 C8 C9 37.4(4) . . . . ? C16 Fe3 C8 C9 168.3(8) . . . . ? C7 C8 C9 C10 -0.3(6) . . . . ? Fe3 C8 C9 C10 -59.9(4) . . . . ? C7 C8 C9 Fe3 59.6(4) . . . . ? C8 Fe3 C9 C10 119.4(5) . . . . ? C14 Fe3 C9 C10 -119.6(4) . . . . ? C7 Fe3 C9 C10 81.7(4) . . . . ? C11 Fe3 C9 C10 37.3(3) . . . . ? C15 Fe3 C9 C10 -79.0(4) . . . . ? C13 Fe3 C9 C10 -160.3(4) . . . . ? C12 Fe3 C9 C10 174.6(7) . . . . ? C16 Fe3 C9 C10 -51.5(8) . . . . ? C14 Fe3 C9 C8 121.0(4) . . . . ? C7 Fe3 C9 C8 -37.8(3) . . . . ? C11 Fe3 C9 C8 -82.1(4) . . . . ? C15 Fe3 C9 C8 161.6(4) . . . . ? C13 Fe3 C9 C8 80.3(4) . . . . ? C12 Fe3 C9 C8 55.2(8) . . . . ? C10 Fe3 C9 C8 -119.4(5) . . . . ? C16 Fe3 C9 C8 -171.0(6) . . . . ? C8 C9 C10 C11 0.6(7) . . . . ? Fe3 C9 C10 C11 -58.9(4) . . . . ? C8 C9 C10 Fe3 59.5(4) . . . . ? C8 Fe3 C10 C9 -37.7(3) . . . . ? C14 Fe3 C10 C9 76.8(4) . . . . ? C7 Fe3 C10 C9 -81.5(4) . . . . ? C11 Fe3 C10 C9 -119.7(5) . . . . ? C15 Fe3 C10 C9 117.9(4) . . . . ? C13 Fe3 C10 C9 47.9(8) . . . . ? C12 Fe3 C10 C9 -174.9(6) . . . . ? C16 Fe3 C10 C9 158.3(4) . . . . ? C9 Fe3 C10 C11 119.7(5) . . . . ? C8 Fe3 C10 C11 82.0(4) . . . . ? C14 Fe3 C10 C11 -163.5(4) . . . . ? C7 Fe3 C10 C11 38.1(3) . . . . ? C15 Fe3 C10 C11 -122.5(4) . . . . ? C13 Fe3 C10 C11 167.5(6) . . . . ? C12 Fe3 C10 C11 -55.2(9) . . . . ? C16 Fe3 C10 C11 -82.0(4) . . . . ? C9 C10 C11 C7 -0.6(7) . . . . ? Fe3 C10 C11 C7 -59.4(4) . . . . ? C9 C10 C11 Fe3 58.8(4) . . . . ? C8 C7 C11 C10 0.5(6) . . . . ? Fe3 C7 C11 C10 59.8(4) . . . . ? Te1 C7 C11 C10 -174.4(4) . . . . ? C8 C7 C11 Fe3 -59.3(3) . . . . ? Te1 C7 C11 Fe3 125.8(3) . . . . ? C9 Fe3 C11 C10 -37.3(4) . . . . ? C8 Fe3 C11 C10 -81.3(4) . . . . ? C14 Fe3 C11 C10 38.9(8) . . . . ? C7 Fe3 C11 C10 -119.0(5) . . . . ? C15 Fe3 C11 C10 75.1(5) . . . . ? C13 Fe3 C11 C10 -165.1(7) . . . . ? C12 Fe3 C11 C10 159.1(4) . . . . ? C16 Fe3 C11 C10 117.7(4) . . . . ? C9 Fe3 C11 C7 81.7(3) . . . . ? C8 Fe3 C11 C7 37.7(3) . . . . ? C14 Fe3 C11 C7 157.9(6) . . . . ? C15 Fe3 C11 C7 -165.9(3) . . . . ? C13 Fe3 C11 C7 -46.1(9) . . . . ? C12 Fe3 C11 C7 -81.9(4) . . . . ? C10 Fe3 C11 C7 119.0(5) . . . . ? C16 Fe3 C11 C7 -123.3(3) . . . . ? C9 Fe3 C12 C16 153.3(7) . . . . ? C8 Fe3 C12 C16 -165.3(4) . . . . ? C14 Fe3 C12 C16 81.2(4) . . . . ? C7 Fe3 C12 C16 -121.6(4) . . . . ? C11 Fe3 C12 C16 -77.4(4) . . . . ? C15 Fe3 C12 C16 37.6(4) . . . . ? C13 Fe3 C12 C16 119.6(6) . . . . ? C10 Fe3 C12 C16 -36.6(9) . . . . ? C9 Fe3 C12 C13 33.7(9) . . . . ? C8 Fe3 C12 C13 75.1(4) . . . . ? C14 Fe3 C12 C13 -38.4(4) . . . . ? C7 Fe3 C12 C13 118.8(4) . . . . ? C11 Fe3 C12 C13 163.0(4) . . . . ? C15 Fe3 C12 C13 -82.0(4) . . . . ? C10 Fe3 C12 C13 -156.2(7) . . . . ? C16 Fe3 C12 C13 -119.6(6) . . . . ? C16 C12 C13 C14 -0.3(7) . . . . ? Fe3 C12 C13 C14 59.6(4) . . . . ? C16 C12 C13 Fe3 -59.9(4) . . . . ? C9 Fe3 C13 C12 -167.1(4) . . . . ? C8 Fe3 C13 C12 -124.5(4) . . . . ? C14 Fe3 C13 C12 118.5(6) . . . . ? C7 Fe3 C13 C12 -82.5(4) . . . . ? C11 Fe3 C13 C12 -47.5(9) . . . . ? C15 Fe3 C13 C12 80.6(4) . . . . ? C10 Fe3 C13 C12 158.2(7) . . . . ? C16 Fe3 C13 C12 36.9(4) . . . . ? C9 Fe3 C13 C14 74.4(5) . . . . ? C8 Fe3 C13 C14 117.0(4) . . . . ? C7 Fe3 C13 C14 159.0(4) . . . . ? C11 Fe3 C13 C14 -166.0(7) . . . . ? C15 Fe3 C13 C14 -37.9(4) . . . . ? C12 Fe3 C13 C14 -118.5(6) . . . . ? C10 Fe3 C13 C14 39.7(9) . . . . ? C16 Fe3 C13 C14 -81.5(4) . . . . ? C12 C13 C14 C15 0.3(7) . . . . ? Fe3 C13 C14 C15 60.2(4) . . . . ? C12 C13 C14 Fe3 -59.9(4) . . . . ? C9 Fe3 C14 C15 119.1(4) . . . . ? C8 Fe3 C14 C15 159.9(4) . . . . ? C7 Fe3 C14 C15 -172.7(6) . . . . ? C11 Fe3 C14 C15 50.2(8) . . . . ? C13 Fe3 C14 C15 -118.2(6) . . . . ? C12 Fe3 C14 C15 -80.4(4) . . . . ? C10 Fe3 C14 C15 78.3(5) . . . . ? C16 Fe3 C14 C15 -37.4(4) . . . . ? C9 Fe3 C14 C13 -122.7(4) . . . . ? C8 Fe3 C14 C13 -81.8(4) . . . . ? C7 Fe3 C14 C13 -54.5(8) . . . . ? C11 Fe3 C14 C13 168.4(6) . . . . ? C15 Fe3 C14 C13 118.2(6) . . . . ? C12 Fe3 C14 C13 37.8(4) . . . . ? C10 Fe3 C14 C13 -163.5(4) . . . . ? C16 Fe3 C14 C13 80.8(4) . . . . ? C13 C14 C15 C16 -0.2(7) . . . . ? Fe3 C14 C15 C16 59.8(4) . . . . ? C13 C14 C15 Fe3 -60.0(4) . . . . ? C9 Fe3 C15 C14 -77.1(5) . . . . ? C8 Fe3 C15 C14 -46.5(8) . . . . ? C7 Fe3 C15 C14 171.9(6) . . . . ? C11 Fe3 C15 C14 -159.1(4) . . . . ? C13 Fe3 C15 C14 38.5(4) . . . . ? C12 Fe3 C15 C14 82.2(4) . . . . ? C10 Fe3 C15 C14 -118.5(4) . . . . ? C16 Fe3 C15 C14 119.4(6) . . . . ? C9 Fe3 C15 C16 163.5(4) . . . . ? C8 Fe3 C15 C16 -165.8(6) . . . . ? C14 Fe3 C15 C16 -119.4(6) . . . . ? C7 Fe3 C15 C16 52.6(9) . . . . ? C11 Fe3 C15 C16 81.6(5) . . . . ? C13 Fe3 C15 C16 -80.8(5) . . . . ? C12 Fe3 C15 C16 -37.2(4) . . . . ? C10 Fe3 C15 C16 122.1(4) . . . . ? C13 C12 C16 C15 0.2(7) . . . . ? Fe3 C12 C16 C15 -59.4(4) . . . . ? C13 C12 C16 Fe3 59.6(4) . . . . ? C14 C15 C16 C12 0.0(7) . . . . ? Fe3 C15 C16 C12 59.6(4) . . . . ? C14 C15 C16 Fe3 -59.6(4) . . . . ? C9 Fe3 C16 C12 -157.5(6) . . . . ? C8 Fe3 C16 C12 42.0(10) . . . . ? C14 Fe3 C16 C12 -81.8(4) . . . . ? C7 Fe3 C16 C12 79.7(4) . . . . ? C11 Fe3 C16 C12 122.6(4) . . . . ? C15 Fe3 C16 C12 -119.2(6) . . . . ? C13 Fe3 C16 C12 -37.4(4) . . . . ? C10 Fe3 C16 C12 165.5(4) . . . . ? C9 Fe3 C16 C15 -38.2(9) . . . . ? C8 Fe3 C16 C15 161.2(7) . . . . ? C14 Fe3 C16 C15 37.4(4) . . . . ? C7 Fe3 C16 C15 -161.0(4) . . . . ? C11 Fe3 C16 C15 -118.1(4) . . . . ? C13 Fe3 C16 C15 81.8(5) . . . . ? C12 Fe3 C16 C15 119.2(6) . . . . ? C10 Fe3 C16 C15 -75.3(5) . . . . ? C24 Fe4 C17 C18 -158.1(4) . . . . ? C25 Fe4 C17 C18 168.9(6) . . . . ? C26 Fe4 C17 C18 -48.5(9) . . . . ? C22 Fe4 C17 C18 -77.0(4) . . . . ? C23 Fe4 C17 C18 -116.3(4) . . . . ? C21 Fe4 C17 C18 119.3(4) . . . . ? C19 Fe4 C17 C18 38.4(4) . . . . ? C20 Fe4 C17 C18 81.8(4) . . . . ? C24 Fe4 C17 C21 82.6(4) . . . . ? C25 Fe4 C17 C21 49.6(7) . . . . ? C26 Fe4 C17 C21 -167.8(8) . . . . ? C22 Fe4 C17 C21 163.7(4) . . . . ? C23 Fe4 C17 C21 124.4(4) . . . . ? C18 Fe4 C17 C21 -119.3(4) . . . . ? C19 Fe4 C17 C21 -80.9(4) . . . . ? C20 Fe4 C17 C21 -37.5(3) . . . . ? C24 Fe4 C17 Te2 -32.3(4) . . . . ? C25 Fe4 C17 Te2 -65.3(7) . . . . ? C26 Fe4 C17 Te2 77.3(8) . . . . ? C22 Fe4 C17 Te2 48.8(4) . . . . ? C23 Fe4 C17 Te2 9.5(4) . . . . ? C18 Fe4 C17 Te2 125.8(4) . . . . ? C21 Fe4 C17 Te2 -114.9(4) . . . . ? C19 Fe4 C17 Te2 164.2(4) . . . . ? C20 Fe4 C17 Te2 -152.4(4) . . . . ? Fe1 Te2 C17 C18 -105.8(4) . . . . ? Fe2 Te2 C17 C18 -40.7(5) . . . . ? Fe1 Te2 C17 C21 78.6(4) . . . . ? Fe2 Te2 C17 C21 143.7(3) . . . . ? Fe1 Te2 C17 Fe4 163.4(2) . . . . ? Fe2 Te2 C17 Fe4 -131.6(2) . . . . ? C21 C17 C18 C19 -0.8(6) . . . . ? Fe4 C17 C18 C19 -60.3(4) . . . . ? Te2 C17 C18 C19 -176.8(4) . . . . ? C21 C17 C18 Fe4 59.5(3) . . . . ? Te2 C17 C18 Fe4 -116.5(4) . . . . ? C24 Fe4 C18 C17 49.0(7) . . . . ? C25 Fe4 C18 C17 -165.3(8) . . . . ? C26 Fe4 C18 C17 162.6(4) . . . . ? C22 Fe4 C18 C17 123.4(4) . . . . ? C23 Fe4 C18 C17 82.3(4) . . . . ? C21 Fe4 C18 C17 -38.3(3) . . . . ? C19 Fe4 C18 C17 -118.5(5) . . . . ? C20 Fe4 C18 C17 -81.5(3) . . . . ? C24 Fe4 C18 C19 167.5(6) . . . . ? C25 Fe4 C18 C19 -46.8(11) . . . . ? C17 Fe4 C18 C19 118.5(5) . . . . ? C26 Fe4 C18 C19 -78.9(5) . . . . ? C22 Fe4 C18 C19 -118.2(4) . . . . ? C23 Fe4 C18 C19 -159.2(4) . . . . ? C21 Fe4 C18 C19 80.1(4) . . . . ? C20 Fe4 C18 C19 36.9(4) . . . . ? C17 C18 C19 C20 0.8(6) . . . . ? Fe4 C18 C19 C20 -58.9(4) . . . . ? C17 C18 C19 Fe4 59.7(4) . . . . ? C24 Fe4 C19 C20 -41.8(10) . . . . ? C25 Fe4 C19 C20 -75.8(5) . . . . ? C17 Fe4 C19 C20 82.1(3) . . . . ? C26 Fe4 C19 C20 -118.0(5) . . . . ? C22 Fe4 C19 C20 -158.3(4) . . . . ? C23 Fe4 C19 C20 168.5(6) . . . . ? C18 Fe4 C19 C20 119.9(5) . . . . ? C21 Fe4 C19 C20 37.1(3) . . . . ? C24 Fe4 C19 C18 -161.8(8) . . . . ? C25 Fe4 C19 C18 164.2(5) . . . . ? C17 Fe4 C19 C18 -37.9(3) . . . . ? C26 Fe4 C19 C18 122.0(5) . . . . ? C22 Fe4 C19 C18 81.7(4) . . . . ? C23 Fe4 C19 C18 48.6(7) . . . . ? C21 Fe4 C19 C18 -82.9(4) . . . . ? C20 Fe4 C19 C18 -119.9(5) . . . . ? C18 C19 C20 C21 -0.5(6) . . . . ? Fe4 C19 C20 C21 -58.6(4) . . . . ? C18 C19 C20 Fe4 58.2(4) . . . . ? C24 Fe4 C20 C21 -74.1(5) . . . . ? C25 Fe4 C20 C21 -116.1(5) . . . . ? C17 Fe4 C20 C21 38.8(3) . . . . ? C26 Fe4 C20 C21 -158.3(4) . . . . ? C22 Fe4 C20 C21 171.3(6) . . . . ? C23 Fe4 C20 C21 -44.2(9) . . . . ? C18 Fe4 C20 C21 82.4(4) . . . . ? C19 Fe4 C20 C21 120.0(5) . . . . ? C24 Fe4 C20 C19 166.0(4) . . . . ? C25 Fe4 C20 C19 123.9(5) . . . . ? C17 Fe4 C20 C19 -81.2(3) . . . . ? C26 Fe4 C20 C19 81.7(5) . . . . ? C22 Fe4 C20 C19 51.3(8) . . . . ? C23 Fe4 C20 C19 -164.2(7) . . . . ? C18 Fe4 C20 C19 -37.6(3) . . . . ? C21 Fe4 C20 C19 -120.0(5) . . . . ? C19 C20 C21 C17 0.0(6) . . . . ? Fe4 C20 C21 C17 -59.1(3) . . . . ? C19 C20 C21 Fe4 59.1(4) . . . . ? C18 C17 C21 C20 0.5(6) . . . . ? Fe4 C17 C21 C20 60.3(4) . . . . ? Te2 C17 C21 C20 177.0(4) . . . . ? C18 C17 C21 Fe4 -59.8(3) . . . . ? Te2 C17 C21 Fe4 116.7(3) . . . . ? C24 Fe4 C21 C20 125.2(4) . . . . ? C25 Fe4 C21 C20 82.4(5) . . . . ? C17 Fe4 C21 C20 -118.5(5) . . . . ? C26 Fe4 C21 C20 51.6(8) . . . . ? C22 Fe4 C21 C20 -168.4(8) . . . . ? C23 Fe4 C21 C20 165.1(4) . . . . ? C18 Fe4 C21 C20 -81.2(4) . . . . ? C19 Fe4 C21 C20 -37.1(4) . . . . ? C24 Fe4 C21 C17 -116.2(4) . . . . ? C25 Fe4 C21 C17 -159.1(4) . . . . ? C26 Fe4 C21 C17 170.1(6) . . . . ? C22 Fe4 C21 C17 -49.9(10) . . . . ? C23 Fe4 C21 C17 -76.4(4) . . . . ? C18 Fe4 C21 C17 37.3(3) . . . . ? C19 Fe4 C21 C17 81.4(3) . . . . ? C20 Fe4 C21 C17 118.5(5) . . . . ? C24 Fe4 C22 C26 -83.1(6) . . . . ? C25 Fe4 C22 C26 -38.1(5) . . . . ? C17 Fe4 C22 C26 165.5(5) . . . . ? C23 Fe4 C22 C26 -120.6(7) . . . . ? C18 Fe4 C22 C26 123.6(5) . . . . ? C21 Fe4 C22 C26 -155.7(8) . . . . ? C19 Fe4 C22 C26 80.2(6) . . . . ? C20 Fe4 C22 C26 43.4(9) . . . . ? C24 Fe4 C22 C23 37.5(5) . . . . ? C25 Fe4 C22 C23 82.5(5) . . . . ? C17 Fe4 C22 C23 -73.9(5) . . . . ? C26 Fe4 C22 C23 120.6(7) . . . . ? C18 Fe4 C22 C23 -115.9(4) . . . . ? C21 Fe4 C22 C23 -35.1(11) . . . . ? C19 Fe4 C22 C23 -159.2(4) . . . . ? C20 Fe4 C22 C23 164.0(6) . . . . ? C26 C22 C23 C24 0.6(8) . . . . ? Fe4 C22 C23 C24 -59.5(4) . . . . ? C26 C22 C23 Fe4 60.1(5) . . . . ? C24 Fe4 C23 C22 -119.2(6) . . . . ? C25 Fe4 C23 C22 -80.0(6) . . . . ? C17 Fe4 C23 C22 124.9(4) . . . . ? C26 Fe4 C23 C22 -35.8(5) . . . . ? C18 Fe4 C23 C22 82.3(5) . . . . ? C21 Fe4 C23 C22 167.8(4) . . . . ? C19 Fe4 C23 C22 47.3(8) . . . . ? C20 Fe4 C23 C22 -158.3(8) . . . . ? C25 Fe4 C23 C24 39.2(5) . . . . ? C17 Fe4 C23 C24 -115.9(4) . . . . ? C26 Fe4 C23 C24 83.4(5) . . . . ? C22 Fe4 C23 C24 119.2(6) . . . . ? C18 Fe4 C23 C24 -158.5(4) . . . . ? C21 Fe4 C23 C24 -73.1(5) . . . . ? C19 Fe4 C23 C24 166.5(5) . . . . ? C20 Fe4 C23 C24 -39.1(10) . . . . ? C22 C23 C24 C25 -0.5(7) . . . . ? Fe4 C23 C24 C25 -60.6(4) . . . . ? C22 C23 C24 Fe4 60.1(4) . . . . ? C25 Fe4 C24 C23 -117.3(6) . . . . ? C17 Fe4 C24 C23 82.2(5) . . . . ? C26 Fe4 C24 C23 -78.4(5) . . . . ? C22 Fe4 C24 C23 -36.7(4) . . . . ? C18 Fe4 C24 C23 47.6(8) . . . . ? C21 Fe4 C24 C23 125.9(4) . . . . ? C19 Fe4 C24 C23 -161.3(8) . . . . ? C20 Fe4 C24 C23 166.6(4) . . . . ? C17 Fe4 C24 C25 -160.5(5) . . . . ? C26 Fe4 C24 C25 38.9(5) . . . . ? C22 Fe4 C24 C25 80.6(5) . . . . ? C23 Fe4 C24 C25 117.3(6) . . . . ? C18 Fe4 C24 C25 164.9(6) . . . . ? C21 Fe4 C24 C25 -116.8(5) . . . . ? C19 Fe4 C24 C25 -44.0(11) . . . . ? C20 Fe4 C24 C25 -76.1(6) . . . . ? C23 C24 C25 C26 0.1(7) . . . . ? Fe4 C24 C25 C26 -61.2(5) . . . . ? C23 C24 C25 Fe4 61.4(4) . . . . ? C24 Fe4 C25 C26 116.6(6) . . . . ? C17 Fe4 C25 C26 162.2(6) . . . . ? C22 Fe4 C25 C26 36.2(5) . . . . ? C23 Fe4 C25 C26 78.6(5) . . . . ? C18 Fe4 C25 C26 -42.0(11) . . . . ? C21 Fe4 C25 C26 -161.7(4) . . . . ? C19 Fe4 C25 C26 -78.0(5) . . . . ? C20 Fe4 C25 C26 -119.3(5) . . . . ? C17 Fe4 C25 C24 45.7(8) . . . . ? C26 Fe4 C25 C24 -116.6(6) . . . . ? C22 Fe4 C25 C24 -80.4(5) . . . . ? C23 Fe4 C25 C24 -38.0(4) . . . . ? C18 Fe4 C25 C24 -158.5(8) . . . . ? C21 Fe4 C25 C24 81.8(5) . . . . ? C19 Fe4 C25 C24 165.4(4) . . . . ? C20 Fe4 C25 C24 124.1(5) . . . . ? C23 C22 C26 C25 -0.5(8) . . . . ? Fe4 C22 C26 C25 59.5(5) . . . . ? C23 C22 C26 Fe4 -60.0(5) . . . . ? C24 C25 C26 C22 0.2(8) . . . . ? Fe4 C25 C26 C22 -60.5(5) . . . . ? C24 C25 C26 Fe4 60.7(4) . . . . ? C24 Fe4 C26 C22 79.7(5) . . . . ? C25 Fe4 C26 C22 119.1(7) . . . . ? C17 Fe4 C26 C22 -38.6(10) . . . . ? C23 Fe4 C26 C22 36.3(5) . . . . ? C18 Fe4 C26 C22 -75.3(5) . . . . ? C21 Fe4 C26 C22 162.0(6) . . . . ? C19 Fe4 C26 C22 -118.3(5) . . . . ? C20 Fe4 C26 C22 -161.0(5) . . . . ? C24 Fe4 C26 C25 -39.4(5) . . . . ? C17 Fe4 C26 C25 -157.8(7) . . . . ? C22 Fe4 C26 C25 -119.1(7) . . . . ? C23 Fe4 C26 C25 -82.8(5) . . . . ? C18 Fe4 C26 C25 165.6(4) . . . . ? C21 Fe4 C26 C25 42.9(9) . . . . ? C19 Fe4 C26 C25 122.5(5) . . . . ? C20 Fe4 C26 C25 79.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.541 _refine_diff_density_min -1.258 _refine_diff_density_rms 0.154 _database_code_depnum_ccdc_archive 'CCDC 963170' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_pm090a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C88 H56 Fe12 O20 Te2' _chemical_formula_weight 2358.73 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 '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 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 22.3039(3) _cell_length_b 22.5704(3) _cell_length_c 16.4850(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.9210(10) _cell_angle_gamma 90.00 _cell_volume 8088.55(18) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 14770 _cell_measurement_theta_min 2.9318 _cell_measurement_theta_max 32.6444 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.937 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4640 _exptl_absorpt_coefficient_mu 2.863 _exptl_absorpt_correction_T_min 0.4610 _exptl_absorpt_correction_T_max 0.5119 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(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 'OXFORD DIFFRACTION SUPER NOVA' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 69043 _diffrn_reflns_av_R_equivalents 0.0577 _diffrn_reflns_av_sigmaI/netI 0.0440 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14222 _reflns_number_gt 10970 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.0217P)^2^+4.2894P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14222 _refine_ls_number_parameters 1099 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0323 _refine_ls_wR_factor_ref 0.0678 _refine_ls_wR_factor_gt 0.0605 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.54167(2) 0.29048(2) 0.33787(3) 0.01673(12) Uani 1 1 d . . . Fe2 Fe 0.46767(2) 0.31152(2) 0.43258(3) 0.01634(12) Uani 1 1 d . . . Fe3 Fe 0.35485(2) 0.26591(2) 0.44170(4) 0.01921(13) Uani 1 1 d . . . Fe4 Fe 0.65912(2) 0.19344(2) 0.57230(4) 0.02078(13) Uani 1 1 d . . . Fe5 Fe 0.40608(3) 0.06069(2) 0.34545(4) 0.02667(14) Uani 1 1 d . . . Fe6 Fe 0.34461(3) 0.50990(2) 0.36726(4) 0.02798(15) Uani 1 1 d . . . Fe7 Fe 1.03143(2) 0.29437(2) 0.34561(3) 0.01871(13) Uani 1 1 d . . . Fe8 Fe 0.95652(2) 0.31725(2) 0.43937(3) 0.01827(12) Uani 1 1 d . . . Fe9 Fe 0.84389(2) 0.27195(2) 0.44766(4) 0.01875(13) Uani 1 1 d . . . Fe10 Fe 1.15516(3) 0.21573(3) 0.58973(4) 0.03315(16) Uani 1 1 d . . . Fe11 Fe 0.90242(3) 0.06224(2) 0.37647(4) 0.02612(14) Uani 1 1 d . . . Fe12 Fe 0.85340(3) 0.50479(3) 0.32195(5) 0.03479(17) Uani 1 1 d . . . Te1 Te 0.367647(10) 0.351126(11) 0.345150(16) 0.01942(7) Uani 1 1 d . . . Te2 Te 0.857843(10) 0.350201(11) 0.341539(16) 0.01968(7) Uani 1 1 d . . . O1 O 0.32369(12) 0.19965(12) 0.23039(19) 0.0326(7) Uani 1 1 d . . . O2 O 0.41371(11) 0.24938(11) 0.25957(16) 0.0202(6) Uani 1 1 d . . . O3 O 0.59080(12) 0.17901(12) 0.29214(19) 0.0320(7) Uani 1 1 d . . . O4 O 0.65158(13) 0.36726(12) 0.36341(19) 0.0347(7) Uani 1 1 d . . . O5 O 0.49782(13) 0.34715(12) 0.17417(19) 0.0339(7) Uani 1 1 d . . . O6 O 0.46872(14) 0.33565(14) 0.6077(2) 0.0416(8) Uani 1 1 d . . . O7 O 0.52689(12) 0.42635(12) 0.4218(2) 0.0386(8) Uani 1 1 d . . . O8 O 0.31571(14) 0.35366(12) 0.5514(2) 0.0395(8) Uani 1 1 d . . . O9 O 0.22931(13) 0.23138(15) 0.36324(19) 0.0439(9) Uani 1 1 d . . . O10 O 0.36988(13) 0.18571(13) 0.58609(19) 0.0357(7) Uani 1 1 d . . . O11 O 0.81998(11) 0.18954(11) 0.24790(17) 0.0254(6) Uani 1 1 d . . . O12 O 0.90726(10) 0.24379(11) 0.27207(16) 0.0197(6) Uani 1 1 d . . . O13 O 1.09406(13) 0.18543(14) 0.3215(2) 0.0412(8) Uani 1 1 d . . . O14 O 1.13266(13) 0.38139(14) 0.3639(2) 0.0418(8) Uani 1 1 d . . . O15 O 0.98510(13) 0.33878(14) 0.1753(2) 0.0398(8) Uani 1 1 d . . . O16 O 0.94814(14) 0.34541(16) 0.6099(2) 0.0514(9) Uani 1 1 d . . . O17 O 1.02103(13) 0.43030(13) 0.4438(2) 0.0436(9) Uani 1 1 d . . . O18 O 0.79563(14) 0.36770(12) 0.5368(2) 0.0399(8) Uani 1 1 d . . . O19 O 0.72488(12) 0.22520(13) 0.36063(18) 0.0321(7) Uani 1 1 d . . . O20 O 0.85604(12) 0.19966(13) 0.59975(19) 0.0327(7) Uani 1 1 d . . . C1 C 0.36892(17) 0.21236(16) 0.2825(3) 0.0219(9) Uani 1 1 d . . . C2 C 0.46299(16) 0.25506(15) 0.3277(2) 0.0168(8) Uani 1 1 d . . . C3 C 0.57353(16) 0.22413(17) 0.3082(2) 0.0207(9) Uani 1 1 d . . . C4 C 0.61033(18) 0.33676(17) 0.3577(3) 0.0239(9) Uani 1 1 d . . . C5 C 0.51505(17) 0.32609(17) 0.2381(3) 0.0219(9) Uani 1 1 d . . . C6 C 0.46504(17) 0.32692(17) 0.5381(3) 0.0257(9) Uani 1 1 d . . . C7 C 0.50620(17) 0.37985(18) 0.4217(3) 0.0258(9) Uani 1 1 d . . . C8 C 0.33240(18) 0.32160(18) 0.5082(3) 0.0272(10) Uani 1 1 d . . . C9 C 0.27863(19) 0.24433(18) 0.3930(3) 0.0283(10) Uani 1 1 d . . . C10 C 0.36645(16) 0.21518(17) 0.5290(3) 0.0234(9) Uani 1 1 d . . . C11 C 0.55111(16) 0.25903(15) 0.4535(2) 0.0166(8) Uani 1 1 d . . . C12 C 0.50009(15) 0.22497(15) 0.4653(2) 0.0174(8) Uani 1 1 d . . . H12 H 0.4992 0.2061 0.5166 0.021 Uiso 1 1 calc R . . C13 C 0.45081(16) 0.22137(15) 0.3949(2) 0.0178(8) Uani 1 1 d . . . C14 C 0.38899(16) 0.19686(16) 0.3721(2) 0.0182(8) Uani 1 1 d . . . C15 C 0.60417(15) 0.26378(15) 0.5233(2) 0.0165(8) Uani 1 1 d . . . C16 C 0.66719(15) 0.27529(15) 0.5222(2) 0.0190(8) Uani 1 1 d . . . H16 H 0.6822 0.2835 0.4738 0.023 Uiso 1 1 calc R . . C17 C 0.70325(17) 0.27261(16) 0.6038(3) 0.0236(9) Uani 1 1 d . . . H17 H 0.7465 0.2782 0.6198 0.028 Uiso 1 1 calc R . . C18 C 0.66376(17) 0.26011(17) 0.6576(3) 0.0252(9) Uani 1 1 d . . . H18 H 0.6759 0.2564 0.7164 0.030 Uiso 1 1 calc R . . C19 C 0.60321(17) 0.25403(16) 0.6095(2) 0.0215(9) Uani 1 1 d . . . H19 H 0.5679 0.2450 0.6304 0.026 Uiso 1 1 calc R . . C20 C 0.6467(3) 0.12248(19) 0.4935(3) 0.0544(15) Uani 1 1 d . . . H20 H 0.6272 0.1234 0.4360 0.065 Uiso 1 1 calc R . . C21 C 0.7097(2) 0.13047(18) 0.5276(4) 0.0435(13) Uani 1 1 d . . . H21 H 0.7403 0.1379 0.4970 0.052 Uiso 1 1 calc R . . C22 C 0.7196(2) 0.12578(19) 0.6126(4) 0.0465(13) Uani 1 1 d . . . H22 H 0.7582 0.1291 0.6508 0.056 Uiso 1 1 calc R . . C23 C 0.6624(3) 0.1152(2) 0.6332(4) 0.0534(15) Uani 1 1 d . . . H23 H 0.6557 0.1106 0.6878 0.064 Uiso 1 1 calc R . . C24 C 0.6178(2) 0.11291(19) 0.5594(4) 0.0574(18) Uani 1 1 d . . . H24 H 0.5751 0.1060 0.5545 0.069 Uiso 1 1 calc R . . C25 C 0.37558(17) 0.13512(17) 0.3940(3) 0.0235(9) Uani 1 1 d . . . C26 C 0.41158(19) 0.09986(17) 0.4578(3) 0.0289(10) Uani 1 1 d . . . H26 H 0.4484 0.1119 0.4954 0.035 Uiso 1 1 calc R . . C27 C 0.3830(2) 0.04308(18) 0.4561(3) 0.0378(12) Uani 1 1 d . . . H27 H 0.3975 0.0108 0.4922 0.045 Uiso 1 1 calc R . . C28 C 0.3304(2) 0.04318(19) 0.3927(3) 0.0434(13) Uani 1 1 d . . . H28 H 0.3029 0.0108 0.3781 0.052 Uiso 1 1 calc R . . C29 C 0.32431(18) 0.09957(18) 0.3526(3) 0.0325(11) Uani 1 1 d . . . H29 H 0.2924 0.1114 0.3072 0.039 Uiso 1 1 calc R . . C30 C 0.4095(2) 0.0566(2) 0.2220(3) 0.0431(12) Uani 1 1 d . . . H30 H 0.3795 0.0714 0.1763 0.052 Uiso 1 1 calc R . . C31 C 0.4602(2) 0.08828(18) 0.2679(3) 0.0331(11) Uani 1 1 d . . . H31 H 0.4701 0.1283 0.2586 0.040 Uiso 1 1 calc R . . C32 C 0.4934(2) 0.0511(2) 0.3293(3) 0.0424(12) Uani 1 1 d . . . H32 H 0.5297 0.0612 0.3692 0.051 Uiso 1 1 calc R . . C33 C 0.4634(3) -0.0044(2) 0.3215(4) 0.0563(17) Uani 1 1 d . . . H33 H 0.4762 -0.0383 0.3550 0.068 Uiso 1 1 calc R . . C34 C 0.4113(3) -0.0006(2) 0.2556(4) 0.0556(17) Uani 1 1 d . . . H34 H 0.3824 -0.0313 0.2371 0.067 Uiso 1 1 calc R . . C35 C 0.34115(17) 0.42551(16) 0.4054(3) 0.0250(9) Uani 1 1 d . . . C36 C 0.28048(18) 0.44954(18) 0.3823(3) 0.0360(11) Uani 1 1 d . . . H36 H 0.2477 0.4350 0.3399 0.043 Uiso 1 1 calc R . . C37 C 0.2784(2) 0.49882(19) 0.4341(3) 0.0448(14) Uani 1 1 d . . . H37 H 0.2437 0.5235 0.4327 0.054 Uiso 1 1 calc R . . C38 C 0.3364(2) 0.50531(19) 0.4884(3) 0.0387(12) Uani 1 1 d . . . H38 H 0.3474 0.5351 0.5297 0.046 Uiso 1 1 calc R . . C39 C 0.37562(19) 0.46011(17) 0.4711(3) 0.0282(10) Uani 1 1 d . . . H39 H 0.4174 0.4541 0.4985 0.034 Uiso 1 1 calc R . . C40 C 0.3849(3) 0.5127(2) 0.2682(4) 0.0638(18) Uani 1 1 d . . . H40 H 0.3996 0.4796 0.2429 0.077 Uiso 1 1 calc R . . C41 C 0.3257(3) 0.5362(2) 0.2463(4) 0.0648(17) Uani 1 1 d . . . H41 H 0.2931 0.5218 0.2035 0.078 Uiso 1 1 calc R . . C42 C 0.3225(3) 0.5851(2) 0.2989(4) 0.0549(15) Uani 1 1 d . . . H42 H 0.2875 0.6093 0.2976 0.066 Uiso 1 1 calc R . . C43 C 0.3807(2) 0.5915(2) 0.3535(4) 0.0480(14) Uani 1 1 d . . . H43 H 0.3918 0.6208 0.3956 0.058 Uiso 1 1 calc R . . C44 C 0.4195(3) 0.5467(2) 0.3343(4) 0.0567(16) Uani 1 1 d . . . H44 H 0.4614 0.5404 0.3612 0.068 Uiso 1 1 calc R . . C45 C 0.86335(16) 0.20698(15) 0.2986(3) 0.0210(9) Uani 1 1 d . . . C46 C 0.95573(16) 0.25499(15) 0.3395(2) 0.0168(8) Uani 1 1 d . . . C47 C 1.07063(17) 0.22959(19) 0.3278(3) 0.0271(10) Uani 1 1 d . . . C48 C 1.09504(18) 0.34732(18) 0.3610(3) 0.0264(9) Uani 1 1 d . . . C49 C 1.00324(17) 0.32233(18) 0.2417(3) 0.0246(9) Uani 1 1 d . . . C50 C 0.99658(18) 0.38531(18) 0.4366(3) 0.0295(10) Uani 1 1 d . . . C51 C 0.94741(17) 0.33358(19) 0.5423(3) 0.0302(10) Uani 1 1 d . . . C52 C 0.81515(18) 0.33184(17) 0.5011(3) 0.0263(10) Uani 1 1 d . . . C53 C 0.77152(18) 0.24367(17) 0.3951(3) 0.0227(9) Uani 1 1 d . . . C54 C 0.85416(16) 0.22641(17) 0.5410(3) 0.0225(9) Uani 1 1 d . . . C55 C 1.04227(16) 0.26939(16) 0.4640(2) 0.0184(8) Uani 1 1 d . . . C56 C 0.99342(15) 0.23410(15) 0.4811(2) 0.0180(8) Uani 1 1 d . . . H56 H 0.9937 0.2180 0.5344 0.022 Uiso 1 1 calc R . . C57 C 0.94425(15) 0.22542(15) 0.4105(2) 0.0177(8) Uani 1 1 d . . . C58 C 0.88301(15) 0.19838(15) 0.3902(2) 0.0171(8) Uani 1 1 d . . . C59 C 1.09556(16) 0.27991(17) 0.5317(3) 0.0224(9) Uani 1 1 d . . . C60 C 1.15780(17) 0.29224(18) 0.5253(3) 0.0283(10) Uani 1 1 d . . . H60 H 1.1712 0.2961 0.4748 0.034 Uiso 1 1 calc R . . C61 C 1.19552(18) 0.2976(2) 0.6055(3) 0.0394(12) Uani 1 1 d . . . H61 H 1.2384 0.3055 0.6184 0.047 Uiso 1 1 calc R . . C62 C 1.15849(19) 0.2890(2) 0.6635(3) 0.0426(12) Uani 1 1 d . . . H62 H 1.1720 0.2907 0.7224 0.051 Uiso 1 1 calc R . . C63 C 1.09745(18) 0.27734(19) 0.6187(3) 0.0318(10) Uani 1 1 d . . . H63 H 1.0634 0.2692 0.6427 0.038 Uiso 1 1 calc R . . C64 C 1.1937(3) 0.1489(2) 0.5355(4) 0.072(2) Uani 1 1 d . . . H64 H 1.2115 0.1524 0.4885 0.086 Uiso 1 1 calc R . . C65 C 1.2242(2) 0.1547(3) 0.6175(5) 0.072(2) Uani 1 1 d . . . H65 H 1.2668 0.1629 0.6364 0.087 Uiso 1 1 calc R . . C66 C 1.1830(3) 0.1467(3) 0.6680(4) 0.0713(19) Uani 1 1 d . . . H66 H 1.1921 0.1486 0.7271 0.086 Uiso 1 1 calc R . . C67 C 1.1261(3) 0.1353(2) 0.6168(5) 0.071(2) Uani 1 1 d . . . H67 H 1.0893 0.1276 0.6349 0.085 Uiso 1 1 calc R . . C68 C 1.1316(3) 0.1369(2) 0.5335(5) 0.074(2) Uani 1 1 d . . . H68 H 1.0996 0.1310 0.4854 0.088 Uiso 1 1 calc R . . C69 C 0.87251(16) 0.13824(16) 0.4209(3) 0.0217(9) Uani 1 1 d . . . C70 C 0.91250(18) 0.10667(17) 0.4867(3) 0.0252(9) Uani 1 1 d . . . H70 H 0.9499 0.1211 0.5205 0.030 Uiso 1 1 calc R . . C71 C 0.88648(19) 0.04994(18) 0.4927(3) 0.0318(10) Uani 1 1 d . . . H71 H 0.9038 0.0197 0.5309 0.038 Uiso 1 1 calc R . . C72 C 0.83086(19) 0.04578(18) 0.4328(3) 0.0350(11) Uani 1 1 d . . . H72 H 0.8041 0.0125 0.4242 0.042 Uiso 1 1 calc R . . C73 C 0.82137(18) 0.09998(17) 0.3871(3) 0.0289(10) Uani 1 1 d . . . H73 H 0.7875 0.1091 0.3426 0.035 Uiso 1 1 calc R . . C74 C 0.8995(3) 0.0532(2) 0.2523(3) 0.0526(14) Uani 1 1 d . . . H74 H 0.8669 0.0663 0.2083 0.063 Uiso 1 1 calc R . . C75 C 0.9519(2) 0.0862(2) 0.2907(3) 0.0460(13) Uani 1 1 d . . . H75 H 0.9611 0.1255 0.2766 0.055 Uiso 1 1 calc R . . C76 C 0.9883(2) 0.0512(2) 0.3534(3) 0.0462(14) Uani 1 1 d . . . H76 H 1.0260 0.0627 0.3892 0.055 Uiso 1 1 calc R . . C77 C 0.9588(2) -0.0042(2) 0.3537(4) 0.0505(14) Uani 1 1 d . . . H77 H 0.9733 -0.0366 0.3896 0.061 Uiso 1 1 calc R . . C78 C 0.9044(3) -0.0029(2) 0.2916(3) 0.0519(14) Uani 1 1 d . . . H78 H 0.8757 -0.0344 0.2782 0.062 Uiso 1 1 calc R . . C79 C 0.83067(17) 0.43233(16) 0.3806(3) 0.0248(9) Uani 1 1 d . . . C80 C 0.77640(17) 0.46210(17) 0.3367(3) 0.0286(10) Uani 1 1 d . . . H80 H 0.7454 0.4458 0.2933 0.034 Uiso 1 1 calc R . . C81 C 0.77722(19) 0.51974(19) 0.3691(3) 0.0402(12) Uani 1 1 d . . . H81 H 0.7465 0.5491 0.3518 0.048 Uiso 1 1 calc R . . C82 C 0.8315(2) 0.52660(19) 0.4320(3) 0.0421(12) Uani 1 1 d . . . H82 H 0.8437 0.5615 0.4636 0.051 Uiso 1 1 calc R . . C83 C 0.86433(19) 0.47296(18) 0.4397(3) 0.0334(11) Uani 1 1 d . . . H83 H 0.9023 0.4652 0.4776 0.040 Uiso 1 1 calc R . . C84 C 0.8520(3) 0.5076(3) 0.1970(4) 0.0710(19) Uani 1 1 d . . . H84 H 0.8215 0.4901 0.1541 0.085 Uiso 1 1 calc R . . C85 C 0.8516(2) 0.5649(3) 0.2290(4) 0.0602(17) Uani 1 1 d . . . H85 H 0.8207 0.5938 0.2107 0.072 Uiso 1 1 calc R . . C86 C 0.9049(2) 0.5726(2) 0.2930(4) 0.0579(16) Uani 1 1 d . . . H86 H 0.9155 0.6074 0.3256 0.069 Uiso 1 1 calc R . . C87 C 0.9391(2) 0.5207(3) 0.3002(5) 0.070(2) Uani 1 1 d . . . H87 H 0.9772 0.5137 0.3381 0.084 Uiso 1 1 calc R . . C88 C 0.9072(3) 0.4806(3) 0.2413(5) 0.075(2) Uani 1 1 d . . . H88 H 0.9203 0.4416 0.2325 0.090 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 0.0175(3) 0.0188(3) 0.0145(3) 0.0005(2) 0.0048(2) -0.0013(2) Fe2 0.0157(3) 0.0176(3) 0.0156(3) -0.0017(2) 0.0033(2) -0.0016(2) Fe3 0.0167(3) 0.0214(3) 0.0197(3) -0.0032(2) 0.0046(2) -0.0037(2) Fe4 0.0195(3) 0.0215(3) 0.0207(3) 0.0040(2) 0.0031(2) 0.0006(2) Fe5 0.0330(3) 0.0193(3) 0.0310(4) -0.0034(3) 0.0141(3) -0.0064(2) Fe6 0.0294(3) 0.0206(3) 0.0339(4) 0.0007(3) 0.0069(3) 0.0029(2) Fe7 0.0174(3) 0.0248(3) 0.0143(3) 0.0003(2) 0.0043(2) -0.0018(2) Fe8 0.0156(3) 0.0221(3) 0.0166(3) -0.0018(2) 0.0026(2) -0.0015(2) Fe9 0.0157(3) 0.0210(3) 0.0197(3) 0.0002(2) 0.0045(2) -0.0002(2) Fe10 0.0172(3) 0.0528(4) 0.0286(4) 0.0170(3) 0.0032(3) 0.0016(3) Fe11 0.0331(3) 0.0192(3) 0.0253(4) 0.0013(3) 0.0049(3) 0.0015(2) Fe12 0.0293(3) 0.0237(3) 0.0537(5) 0.0089(3) 0.0144(3) -0.0019(3) Te1 0.01830(13) 0.01947(13) 0.01993(16) -0.00107(11) 0.00311(11) 0.00181(10) Te2 0.01759(13) 0.01980(14) 0.02113(16) 0.00116(11) 0.00322(11) 0.00026(10) O1 0.0240(15) 0.0409(18) 0.0281(19) -0.0087(14) -0.0042(14) -0.0062(13) O2 0.0185(13) 0.0244(15) 0.0155(16) -0.0031(11) -0.0012(12) -0.0001(11) O3 0.0358(17) 0.0276(17) 0.036(2) -0.0056(14) 0.0156(15) 0.0016(13) O4 0.0308(16) 0.0359(17) 0.037(2) 0.0083(14) 0.0058(15) -0.0129(14) O5 0.0363(17) 0.0373(18) 0.027(2) 0.0099(15) 0.0057(15) 0.0005(13) O6 0.0413(18) 0.062(2) 0.023(2) -0.0126(16) 0.0097(16) 0.0008(15) O7 0.0308(16) 0.0208(16) 0.066(3) -0.0041(15) 0.0154(16) -0.0057(13) O8 0.059(2) 0.0287(17) 0.041(2) -0.0066(15) 0.0317(18) -0.0046(15) O9 0.0215(16) 0.083(3) 0.025(2) -0.0108(17) 0.0012(15) -0.0139(16) O10 0.0411(18) 0.0397(18) 0.028(2) 0.0030(15) 0.0106(15) 0.0008(14) O11 0.0215(14) 0.0270(15) 0.0228(18) -0.0003(12) -0.0055(13) -0.0058(12) O12 0.0184(13) 0.0252(15) 0.0138(16) -0.0001(11) -0.0002(11) -0.0016(11) O13 0.0414(18) 0.0378(19) 0.048(2) -0.0039(16) 0.0187(17) 0.0115(15) O14 0.0336(17) 0.051(2) 0.038(2) 0.0086(16) 0.0020(15) -0.0208(15) O15 0.0359(17) 0.059(2) 0.023(2) 0.0113(16) 0.0045(15) -0.0016(15) O16 0.044(2) 0.084(3) 0.028(2) -0.0238(19) 0.0123(17) -0.0036(18) O17 0.0291(16) 0.0295(18) 0.070(3) -0.0087(16) 0.0066(17) -0.0097(14) O18 0.051(2) 0.0282(17) 0.050(2) -0.0059(15) 0.0308(18) 0.0002(14) O19 0.0192(15) 0.0517(19) 0.0240(19) -0.0026(14) 0.0020(14) -0.0054(13) O20 0.0346(17) 0.0419(18) 0.0218(19) 0.0055(15) 0.0065(14) 0.0023(13) C1 0.021(2) 0.020(2) 0.025(3) -0.0077(17) 0.0048(19) -0.0014(16) C2 0.0188(19) 0.020(2) 0.012(2) -0.0028(16) 0.0039(16) 0.0004(15) C3 0.0167(19) 0.031(2) 0.016(2) 0.0019(18) 0.0065(17) -0.0050(17) C4 0.027(2) 0.022(2) 0.023(3) 0.0040(17) 0.0069(19) 0.0033(18) C5 0.020(2) 0.025(2) 0.020(3) 0.0007(18) 0.0052(18) -0.0016(16) C6 0.022(2) 0.029(2) 0.028(3) -0.0029(19) 0.0074(19) 0.0024(17) C7 0.017(2) 0.030(2) 0.030(3) -0.0009(19) 0.0056(19) -0.0002(18) C8 0.029(2) 0.028(2) 0.027(3) 0.001(2) 0.010(2) -0.0064(18) C9 0.029(2) 0.035(2) 0.023(3) -0.0025(19) 0.011(2) -0.0011(19) C10 0.016(2) 0.028(2) 0.027(3) -0.0033(19) 0.0069(18) -0.0037(16) C11 0.0164(19) 0.0150(19) 0.019(2) -0.0003(16) 0.0056(16) 0.0031(14) C12 0.0189(19) 0.017(2) 0.017(2) 0.0006(16) 0.0063(17) 0.0002(15) C13 0.0188(19) 0.0141(19) 0.021(2) -0.0037(16) 0.0062(17) 0.0013(15) C14 0.0160(19) 0.019(2) 0.019(2) -0.0053(16) 0.0034(17) -0.0034(15) C15 0.0172(19) 0.0163(19) 0.016(2) -0.0006(16) 0.0032(16) -0.0001(15) C16 0.0174(19) 0.018(2) 0.023(2) 0.0031(16) 0.0065(17) -0.0024(15) C17 0.0164(19) 0.025(2) 0.026(3) -0.0022(18) -0.0026(18) -0.0017(16) C18 0.029(2) 0.029(2) 0.014(2) -0.0028(18) -0.0018(18) 0.0035(17) C19 0.019(2) 0.028(2) 0.018(2) 0.0012(17) 0.0036(17) -0.0014(16) C20 0.101(5) 0.016(2) 0.033(3) -0.003(2) -0.011(3) 0.009(3) C21 0.057(3) 0.023(2) 0.059(4) 0.001(2) 0.031(3) 0.004(2) C22 0.039(3) 0.031(3) 0.062(4) 0.006(3) -0.004(3) 0.013(2) C23 0.091(4) 0.032(3) 0.048(4) 0.017(3) 0.039(4) 0.016(3) C24 0.030(3) 0.023(3) 0.119(6) 0.013(3) 0.013(3) 0.001(2) C25 0.023(2) 0.024(2) 0.027(3) -0.0081(18) 0.0117(19) -0.0056(16) C26 0.039(2) 0.019(2) 0.032(3) -0.0051(19) 0.016(2) -0.0083(18) C27 0.062(3) 0.021(2) 0.039(3) 0.000(2) 0.028(3) -0.007(2) C28 0.049(3) 0.028(3) 0.064(4) -0.015(2) 0.035(3) -0.020(2) C29 0.024(2) 0.034(3) 0.041(3) -0.012(2) 0.010(2) -0.0116(18) C30 0.048(3) 0.054(3) 0.029(3) -0.010(2) 0.014(2) -0.006(2) C31 0.043(3) 0.026(2) 0.036(3) -0.003(2) 0.021(2) -0.0037(19) C32 0.038(3) 0.051(3) 0.043(3) 0.004(2) 0.018(2) 0.008(2) C33 0.091(4) 0.029(3) 0.068(4) 0.013(3) 0.057(4) 0.022(3) C34 0.076(4) 0.036(3) 0.071(5) -0.028(3) 0.049(4) -0.023(3) C35 0.024(2) 0.020(2) 0.033(3) -0.0019(18) 0.0112(19) -0.0003(16) C36 0.022(2) 0.030(2) 0.056(4) -0.009(2) 0.010(2) -0.0004(18) C37 0.038(3) 0.033(3) 0.073(4) -0.009(3) 0.033(3) 0.003(2) C38 0.055(3) 0.028(2) 0.040(3) -0.010(2) 0.025(3) -0.006(2) C39 0.031(2) 0.028(2) 0.026(3) 0.0002(19) 0.009(2) -0.0003(18) C40 0.108(5) 0.042(3) 0.055(4) 0.014(3) 0.047(4) 0.010(3) C41 0.110(5) 0.048(3) 0.031(4) 0.008(3) 0.003(3) 0.009(3) C42 0.076(4) 0.033(3) 0.052(4) 0.008(3) 0.007(3) 0.011(3) C43 0.059(3) 0.027(3) 0.060(4) 0.013(2) 0.016(3) -0.004(2) C44 0.054(3) 0.048(3) 0.077(5) 0.023(3) 0.034(3) -0.006(3) C45 0.017(2) 0.016(2) 0.030(3) -0.0020(17) 0.0027(19) 0.0042(15) C46 0.0172(19) 0.019(2) 0.013(2) -0.0026(16) 0.0007(16) 0.0009(15) C47 0.020(2) 0.041(3) 0.021(3) 0.001(2) 0.0080(19) -0.0045(19) C48 0.025(2) 0.038(3) 0.016(2) 0.0008(19) 0.0041(18) -0.0048(19) C49 0.019(2) 0.033(2) 0.022(3) 0.0024(19) 0.0055(19) -0.0015(17) C50 0.023(2) 0.028(2) 0.034(3) -0.003(2) -0.0024(19) 0.0007(18) C51 0.019(2) 0.038(3) 0.035(3) -0.007(2) 0.008(2) 0.0008(17) C52 0.027(2) 0.024(2) 0.030(3) 0.0033(19) 0.010(2) -0.0042(17) C53 0.024(2) 0.027(2) 0.018(2) 0.0039(18) 0.0071(19) 0.0062(17) C54 0.0158(19) 0.031(2) 0.021(3) -0.0050(19) 0.0035(18) 0.0013(16) C55 0.0149(19) 0.024(2) 0.017(2) 0.0003(16) 0.0034(16) 0.0014(15) C56 0.0179(19) 0.021(2) 0.016(2) 0.0022(16) 0.0039(17) 0.0025(15) C57 0.0140(18) 0.019(2) 0.021(2) 0.0011(16) 0.0065(17) 0.0049(15) C58 0.0146(18) 0.019(2) 0.016(2) 0.0015(16) 0.0005(16) 0.0012(15) C59 0.0161(19) 0.028(2) 0.024(3) 0.0019(18) 0.0048(18) -0.0010(16) C60 0.017(2) 0.042(3) 0.025(3) 0.007(2) 0.0030(19) -0.0054(17) C61 0.018(2) 0.065(3) 0.031(3) 0.007(2) -0.003(2) -0.014(2) C62 0.027(2) 0.071(4) 0.026(3) 0.001(2) -0.002(2) -0.010(2) C63 0.023(2) 0.054(3) 0.019(3) 0.003(2) 0.0050(19) -0.0019(19) C64 0.104(5) 0.053(4) 0.076(5) 0.035(3) 0.057(5) 0.030(4) C65 0.037(3) 0.086(5) 0.096(6) 0.045(4) 0.020(4) 0.025(3) C66 0.068(4) 0.090(5) 0.059(4) 0.051(4) 0.021(4) 0.027(3) C67 0.041(3) 0.052(4) 0.130(7) 0.043(4) 0.039(4) 0.015(3) C68 0.076(4) 0.040(3) 0.087(6) 0.011(3) -0.020(4) 0.012(3) C69 0.022(2) 0.023(2) 0.020(2) 0.0024(17) 0.0041(18) -0.0036(16) C70 0.032(2) 0.024(2) 0.019(2) 0.0015(18) 0.0041(19) -0.0005(17) C71 0.040(3) 0.031(2) 0.026(3) 0.0102(19) 0.009(2) 0.0007(19) C72 0.034(2) 0.028(2) 0.043(3) 0.007(2) 0.008(2) -0.0119(19) C73 0.026(2) 0.026(2) 0.034(3) 0.0004(19) 0.004(2) -0.0031(17) C74 0.090(4) 0.035(3) 0.035(3) 0.002(2) 0.018(3) 0.015(3) C75 0.072(4) 0.030(3) 0.046(4) 0.000(2) 0.036(3) 0.009(3) C76 0.049(3) 0.035(3) 0.063(4) -0.005(3) 0.031(3) 0.008(2) C77 0.070(4) 0.026(3) 0.060(4) 0.000(2) 0.023(3) 0.017(2) C78 0.080(4) 0.035(3) 0.042(4) -0.011(2) 0.016(3) 0.009(3) C79 0.025(2) 0.018(2) 0.035(3) 0.0012(18) 0.014(2) -0.0025(16) C80 0.020(2) 0.024(2) 0.043(3) 0.0053(19) 0.008(2) 0.0014(16) C81 0.029(2) 0.030(3) 0.065(4) 0.002(2) 0.017(2) 0.0074(19) C82 0.046(3) 0.024(2) 0.058(4) -0.010(2) 0.014(3) -0.002(2) C83 0.032(2) 0.027(2) 0.040(3) -0.007(2) 0.006(2) -0.0036(19) C84 0.088(5) 0.073(4) 0.063(5) 0.018(4) 0.039(4) -0.028(4) C85 0.041(3) 0.060(4) 0.080(5) 0.037(3) 0.014(3) -0.002(3) C86 0.042(3) 0.040(3) 0.091(5) 0.026(3) 0.014(3) -0.011(2) C87 0.042(3) 0.062(4) 0.116(6) 0.055(4) 0.039(4) 0.002(3) C88 0.087(5) 0.056(4) 0.109(6) 0.027(4) 0.079(5) 0.006(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C3 1.772(4) . ? Fe1 C5 1.807(4) . ? Fe1 C4 1.822(4) . ? Fe1 C2 1.901(3) . ? Fe1 C11 2.000(4) . ? Fe1 Fe2 2.5572(7) . ? Fe2 C6 1.787(4) . ? Fe2 C7 1.794(4) . ? Fe2 C12 2.111(3) . ? Fe2 C2 2.131(4) . ? Fe2 C13 2.136(3) . ? Fe2 C11 2.168(3) . ? Fe2 Te1 2.5330(6) . ? Fe2 Fe3 2.7538(7) . ? Fe3 C9 1.778(4) . ? Fe3 C8 1.810(4) . ? Fe3 C10 1.812(4) . ? Fe3 C14 2.172(3) . ? Fe3 Te1 2.5529(6) . ? Fe4 C23 2.024(4) . ? Fe4 C24 2.027(5) . ? Fe4 C19 2.036(4) . ? Fe4 C20 2.042(5) . ? Fe4 C18 2.046(4) . ? Fe4 C22 2.047(4) . ? Fe4 C16 2.048(4) . ? Fe4 C17 2.050(4) . ? Fe4 C21 2.051(4) . ? Fe4 C15 2.057(4) . ? Fe5 C26 2.032(4) . ? Fe5 C32 2.036(4) . ? Fe5 C25 2.042(4) . ? Fe5 C27 2.042(4) . ? Fe5 C31 2.042(4) . ? Fe5 C33 2.043(4) . ? Fe5 C28 2.048(4) . ? Fe5 C34 2.049(5) . ? Fe5 C29 2.051(4) . ? Fe5 C30 2.056(5) . ? Fe6 C35 2.013(4) . ? Fe6 C36 2.030(4) . ? Fe6 C41 2.033(5) . ? Fe6 C40 2.034(5) . ? Fe6 C39 2.035(4) . ? Fe6 C42 2.037(5) . ? Fe6 C43 2.043(4) . ? Fe6 C44 2.044(4) . ? Fe6 C37 2.046(4) . ? Fe6 C38 2.047(5) . ? Fe7 C47 1.762(4) . ? Fe7 C49 1.802(4) . ? Fe7 C48 1.829(4) . ? Fe7 C46 1.891(3) . ? Fe7 C55 1.993(4) . ? Fe7 Fe8 2.5695(7) . ? Fe8 C50 1.783(4) . ? Fe8 C51 1.791(5) . ? Fe8 C56 2.102(4) . ? Fe8 C57 2.131(4) . ? Fe8 C55 2.155(3) . ? Fe8 C46 2.162(4) . ? Fe8 Te2 2.5318(6) . ? Fe8 Fe9 2.7438(7) . ? Fe9 C53 1.771(4) . ? Fe9 C52 1.807(4) . ? Fe9 C54 1.822(4) . ? Fe9 C58 2.187(4) . ? Fe9 Te2 2.5535(6) . ? Fe10 C67 2.012(5) . ? Fe10 C68 2.021(6) . ? Fe10 C63 2.023(4) . ? Fe10 C66 2.030(5) . ? Fe10 C60 2.035(4) . ? Fe10 C64 2.039(6) . ? Fe10 C65 2.040(5) . ? Fe10 C62 2.045(5) . ? Fe10 C61 2.046(4) . ? Fe10 C59 2.053(4) . ? Fe11 C69 2.035(4) . ? Fe11 C78 2.037(5) . ? Fe11 C73 2.041(4) . ? Fe11 C74 2.043(5) . ? Fe11 C70 2.044(4) . ? Fe11 C71 2.044(4) . ? Fe11 C77 2.046(4) . ? Fe11 C76 2.050(4) . ? Fe11 C75 2.052(4) . ? Fe11 C72 2.053(4) . ? Fe12 C79 2.022(4) . ? Fe12 C80 2.030(4) . ? Fe12 C83 2.032(5) . ? Fe12 C86 2.034(4) . ? Fe12 C85 2.040(5) . ? Fe12 C82 2.041(5) . ? Fe12 C81 2.048(4) . ? Fe12 C87 2.054(5) . ? Fe12 C88 2.054(5) . ? Fe12 C84 2.055(6) . ? Te1 C35 2.102(4) . ? Te2 C79 2.096(4) . ? O1 C1 1.205(5) . ? O2 C2 1.391(4) . ? O2 C1 1.418(4) . ? O3 C3 1.141(4) . ? O4 C4 1.136(4) . ? O5 C5 1.142(5) . ? O6 C6 1.150(5) . ? O7 C7 1.146(4) . ? O8 C8 1.135(5) . ? O9 C9 1.138(5) . ? O10 C10 1.141(5) . ? O11 C45 1.195(4) . ? O12 C46 1.389(4) . ? O12 C45 1.425(4) . ? O13 C47 1.141(5) . ? O14 C48 1.131(4) . ? O15 C49 1.140(5) . ? O16 C51 1.143(5) . ? O17 C50 1.146(4) . ? O18 C52 1.143(4) . ? O19 C53 1.147(5) . ? O20 C54 1.134(5) . ? C1 C14 1.486(6) . ? C2 C13 1.418(5) . ? C11 C12 1.422(5) . ? C11 C15 1.459(5) . ? C12 C13 1.412(5) . ? C12 H12 0.9500 . ? C13 C14 1.455(5) . ? C14 C25 1.487(5) . ? C15 C16 1.434(5) . ? C15 C19 1.443(5) . ? C16 C17 1.406(5) . ? C16 H16 0.9500 . ? C17 C18 1.411(5) . ? C17 H17 0.9500 . ? C18 C19 1.411(5) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C24 1.398(7) . ? C20 C21 1.403(7) . ? C20 H20 0.9500 . ? C21 C22 1.372(7) . ? C21 H21 0.9500 . ? C22 C23 1.411(6) . ? C22 H22 0.9500 . ? C23 C24 1.391(8) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.417(6) . ? C25 C29 1.438(5) . ? C26 C27 1.429(5) . ? C26 H26 0.9500 . ? C27 C28 1.386(7) . ? C27 H27 0.9500 . ? C28 C29 1.426(6) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C34 1.403(7) . ? C30 C31 1.406(6) . ? C30 H30 0.9500 . ? C31 C32 1.394(6) . ? C31 H31 0.9500 . ? C32 C33 1.412(7) . ? C32 H32 0.9500 . ? C33 C34 1.405(8) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C39 1.414(6) . ? C35 C36 1.428(5) . ? C36 C37 1.410(6) . ? C36 H36 0.9500 . ? C37 C38 1.406(7) . ? C37 H37 0.9500 . ? C38 C39 1.413(5) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.395(8) . ? C40 C44 1.412(8) . ? C40 H40 0.9500 . ? C41 C42 1.416(7) . ? C41 H41 0.9500 . ? C42 C43 1.412(7) . ? C42 H42 0.9500 . ? C43 C44 1.413(7) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C58 1.489(5) . ? C46 C57 1.420(5) . ? C55 C56 1.428(5) . ? C55 C59 1.456(5) . ? C56 C57 1.423(5) . ? C56 H56 0.9500 . ? C57 C58 1.465(5) . ? C58 C69 1.485(5) . ? C59 C63 1.426(6) . ? C59 C60 1.442(5) . ? C60 C61 1.404(6) . ? C60 H60 0.9500 . ? C61 C62 1.410(6) . ? C61 H61 0.9500 . ? C62 C63 1.421(6) . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? C64 C65 1.378(9) . ? C64 C68 1.405(8) . ? C64 H64 0.9500 . ? C65 C66 1.382(7) . ? C65 H65 0.9500 . ? C66 C67 1.382(9) . ? C66 H66 0.9500 . ? C67 C68 1.405(9) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.431(5) . ? C69 C73 1.440(5) . ? C70 C71 1.418(5) . ? C70 H70 0.9500 . ? C71 C72 1.405(6) . ? C71 H71 0.9500 . ? C72 C73 1.428(6) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C74 C75 1.412(7) . ? C74 C78 1.417(7) . ? C74 H74 0.9500 . ? C75 C76 1.406(7) . ? C75 H75 0.9500 . ? C76 C77 1.413(6) . ? C76 H76 0.9500 . ? C77 C78 1.402(7) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C83 1.423(6) . ? C79 C80 1.432(5) . ? C80 C81 1.405(6) . ? C80 H80 0.9500 . ? C81 C82 1.416(7) . ? C81 H81 0.9500 . ? C82 C83 1.406(6) . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? C84 C85 1.397(8) . ? C84 C88 1.421(9) . ? C84 H84 0.9500 . ? C85 C86 1.413(8) . ? C85 H85 0.9500 . ? C86 C87 1.389(7) . ? C86 H86 0.9500 . ? C87 C88 1.399(9) . ? C87 H87 0.9500 . ? C88 H88 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 C3 Fe1 C5 101.26(17) . . ? C3 Fe1 C4 99.27(16) . . ? C5 Fe1 C4 90.01(17) . . ? C3 Fe1 C2 92.27(15) . . ? C5 Fe1 C2 89.88(16) . . ? C4 Fe1 C2 168.26(16) . . ? C3 Fe1 C11 89.98(16) . . ? C5 Fe1 C11 165.46(15) . . ? C4 Fe1 C11 97.33(17) . . ? C2 Fe1 C11 80.39(15) . . ? C3 Fe1 Fe2 132.72(11) . . ? C5 Fe1 Fe2 110.33(11) . . ? C4 Fe1 Fe2 114.55(12) . . ? C2 Fe1 Fe2 54.75(11) . . ? C11 Fe1 Fe2 55.17(9) . . ? C6 Fe2 C7 92.92(18) . . ? C6 Fe2 C12 90.86(16) . . ? C7 Fe2 C12 132.60(15) . . ? C6 Fe2 C2 154.05(16) . . ? C7 Fe2 C2 111.75(16) . . ? C12 Fe2 C2 66.79(14) . . ? C6 Fe2 C13 115.25(16) . . ? C7 Fe2 C13 147.86(16) . . ? C12 Fe2 C13 38.83(14) . . ? C2 Fe2 C13 38.82(13) . . ? C6 Fe2 C11 99.53(16) . . ? C7 Fe2 C11 94.15(15) . . ? C12 Fe2 C11 38.81(12) . . ? C2 Fe2 C11 71.75(14) . . ? C13 Fe2 C11 67.34(13) . . ? C6 Fe2 Te1 105.58(12) . . ? C7 Fe2 Te1 91.16(13) . . ? C12 Fe2 Te1 132.83(10) . . ? C2 Fe2 Te1 82.66(10) . . ? C13 Fe2 Te1 95.46(10) . . ? C11 Fe2 Te1 154.02(10) . . ? C6 Fe2 Fe1 142.78(12) . . ? C7 Fe2 Fe1 73.11(12) . . ? C12 Fe2 Fe1 75.72(9) . . ? C2 Fe2 Fe1 46.77(9) . . ? C13 Fe2 Fe1 74.99(9) . . ? C11 Fe2 Fe1 49.25(10) . . ? Te1 Fe2 Fe1 108.95(2) . . ? C6 Fe2 Fe3 77.90(12) . . ? C7 Fe2 Fe3 142.26(12) . . ? C12 Fe2 Fe3 84.55(9) . . ? C2 Fe2 Fe3 86.62(9) . . ? C13 Fe2 Fe3 63.66(9) . . ? C11 Fe2 Fe3 123.34(9) . . ? Te1 Fe2 Fe3 57.565(17) . . ? Fe1 Fe2 Fe3 133.34(3) . . ? C9 Fe3 C8 95.62(18) . . ? C9 Fe3 C10 97.94(18) . . ? C8 Fe3 C10 88.15(18) . . ? C9 Fe3 C14 88.71(16) . . ? C8 Fe3 C14 174.43(18) . . ? C10 Fe3 C14 87.78(16) . . ? C9 Fe3 Te1 98.83(14) . . ? C8 Fe3 Te1 86.50(13) . . ? C10 Fe3 Te1 162.82(12) . . ? C14 Fe3 Te1 96.32(10) . . ? C9 Fe3 Fe2 150.53(14) . . ? C8 Fe3 Fe2 98.82(12) . . ? C10 Fe3 Fe2 108.04(12) . . ? C14 Fe3 Fe2 78.86(9) . . ? Te1 Fe3 Fe2 56.869(16) . . ? C23 Fe4 C24 40.2(2) . . ? C23 Fe4 C19 113.15(17) . . ? C24 Fe4 C19 109.83(17) . . ? C23 Fe4 C20 67.4(2) . . ? C24 Fe4 C20 40.2(2) . . ? C19 Fe4 C20 135.5(2) . . ? C23 Fe4 C18 108.04(19) . . ? C24 Fe4 C18 133.1(2) . . ? C19 Fe4 C18 40.45(15) . . ? C20 Fe4 C18 173.2(2) . . ? C23 Fe4 C22 40.56(19) . . ? C24 Fe4 C22 67.45(19) . . ? C19 Fe4 C22 143.8(2) . . ? C20 Fe4 C22 66.9(2) . . ? C18 Fe4 C22 113.41(19) . . ? C23 Fe4 C16 171.9(2) . . ? C24 Fe4 C16 147.7(2) . . ? C19 Fe4 C16 68.33(14) . . ? C20 Fe4 C16 117.55(19) . . ? C18 Fe4 C16 67.57(16) . . ? C22 Fe4 C16 133.84(17) . . ? C23 Fe4 C17 132.2(2) . . ? C24 Fe4 C17 171.6(2) . . ? C19 Fe4 C17 68.28(15) . . ? C20 Fe4 C17 146.5(2) . . ? C18 Fe4 C17 40.31(15) . . ? C22 Fe4 C17 108.89(18) . . ? C16 Fe4 C17 40.13(15) . . ? C23 Fe4 C21 67.16(19) . . ? C24 Fe4 C21 67.32(19) . . ? C19 Fe4 C21 175.5(2) . . ? C20 Fe4 C21 40.1(2) . . ? C18 Fe4 C21 144.0(2) . . ? C22 Fe4 C21 39.1(2) . . ? C16 Fe4 C21 112.04(16) . . ? C17 Fe4 C21 115.06(17) . . ? C23 Fe4 C15 145.12(18) . . ? C24 Fe4 C15 115.70(17) . . ? C19 Fe4 C15 41.29(14) . . ? C20 Fe4 C15 111.81(18) . . ? C18 Fe4 C15 68.67(15) . . ? C22 Fe4 C15 173.92(18) . . ? C16 Fe4 C15 40.88(13) . . ? C17 Fe4 C15 68.70(14) . . ? C21 Fe4 C15 136.14(19) . . ? C26 Fe5 C32 107.53(19) . . ? C26 Fe5 C25 40.71(16) . . ? C32 Fe5 C25 123.46(17) . . ? C26 Fe5 C27 41.06(15) . . ? C32 Fe5 C27 122.4(2) . . ? C25 Fe5 C27 68.74(16) . . ? C26 Fe5 C31 120.97(17) . . ? C32 Fe5 C31 39.99(18) . . ? C25 Fe5 C31 106.86(16) . . ? C27 Fe5 C31 157.1(2) . . ? C26 Fe5 C33 125.2(2) . . ? C32 Fe5 C33 40.51(19) . . ? C25 Fe5 C33 160.9(2) . . ? C27 Fe5 C33 109.0(2) . . ? C31 Fe5 C33 67.38(18) . . ? C26 Fe5 C28 67.94(18) . . ? C32 Fe5 C28 157.3(2) . . ? C25 Fe5 C28 68.59(15) . . ? C27 Fe5 C28 39.61(19) . . ? C31 Fe5 C28 161.7(2) . . ? C33 Fe5 C28 122.60(19) . . ? C26 Fe5 C34 162.1(2) . . ? C32 Fe5 C34 67.8(2) . . ? C25 Fe5 C34 156.4(2) . . ? C27 Fe5 C34 125.50(19) . . ? C31 Fe5 C34 67.43(18) . . ? C33 Fe5 C34 40.2(2) . . ? C28 Fe5 C34 109.21(18) . . ? C26 Fe5 C29 68.55(18) . . ? C32 Fe5 C29 160.46(18) . . ? C25 Fe5 C29 41.14(15) . . ? C27 Fe5 C29 68.09(19) . . ? C31 Fe5 C29 124.30(18) . . ? C33 Fe5 C29 157.2(2) . . ? C28 Fe5 C29 40.71(17) . . ? C34 Fe5 C29 121.7(2) . . ? C26 Fe5 C30 156.09(17) . . ? C32 Fe5 C30 67.5(2) . . ? C25 Fe5 C30 120.95(19) . . ? C27 Fe5 C30 161.51(18) . . ? C31 Fe5 C30 40.13(17) . . ? C33 Fe5 C30 67.2(2) . . ? C28 Fe5 C30 125.7(2) . . ? C34 Fe5 C30 40.0(2) . . ? C29 Fe5 C30 107.9(2) . . ? C35 Fe6 C36 41.38(15) . . ? C35 Fe6 C41 124.7(2) . . ? C36 Fe6 C41 108.5(2) . . ? C35 Fe6 C40 109.60(19) . . ? C36 Fe6 C40 124.7(2) . . ? C41 Fe6 C40 40.1(2) . . ? C35 Fe6 C39 40.90(16) . . ? C36 Fe6 C39 69.09(18) . . ? C41 Fe6 C39 160.63(19) . . ? C40 Fe6 C39 124.4(2) . . ? C35 Fe6 C42 160.1(2) . . ? C36 Fe6 C42 122.5(2) . . ? C41 Fe6 C42 40.7(2) . . ? C40 Fe6 C42 68.0(2) . . ? C39 Fe6 C42 157.0(2) . . ? C35 Fe6 C43 158.68(19) . . ? C36 Fe6 C43 157.57(18) . . ? C41 Fe6 C43 68.2(2) . . ? C40 Fe6 C43 68.1(2) . . ? C39 Fe6 C43 121.5(2) . . ? C42 Fe6 C43 40.5(2) . . ? C35 Fe6 C44 123.90(18) . . ? C36 Fe6 C44 160.8(2) . . ? C41 Fe6 C44 67.9(3) . . ? C40 Fe6 C44 40.5(2) . . ? C39 Fe6 C44 107.7(2) . . ? C42 Fe6 C44 68.0(2) . . ? C43 Fe6 C44 40.44(18) . . ? C35 Fe6 C37 68.49(16) . . ? C36 Fe6 C37 40.47(17) . . ? C41 Fe6 C37 123.2(2) . . ? C40 Fe6 C37 159.8(3) . . ? C39 Fe6 C37 68.28(18) . . ? C42 Fe6 C37 106.6(2) . . ? C43 Fe6 C37 121.32(19) . . ? C44 Fe6 C37 157.5(2) . . ? C35 Fe6 C38 68.26(17) . . ? C36 Fe6 C38 68.19(19) . . ? C41 Fe6 C38 158.0(2) . . ? C40 Fe6 C38 159.4(2) . . ? C39 Fe6 C38 40.52(16) . . ? C42 Fe6 C38 121.2(2) . . ? C43 Fe6 C38 106.1(2) . . ? C44 Fe6 C38 122.4(2) . . ? C37 Fe6 C38 40.19(19) . . ? C47 Fe7 C49 102.28(18) . . ? C47 Fe7 C48 99.61(18) . . ? C49 Fe7 C48 89.87(18) . . ? C47 Fe7 C46 94.10(16) . . ? C49 Fe7 C46 89.79(16) . . ? C48 Fe7 C46 166.04(16) . . ? C47 Fe7 C55 88.42(17) . . ? C49 Fe7 C55 165.94(15) . . ? C48 Fe7 C55 97.39(17) . . ? C46 Fe7 C55 80.26(15) . . ? C47 Fe7 Fe8 132.92(13) . . ? C49 Fe7 Fe8 111.47(12) . . ? C48 Fe7 Fe8 111.96(12) . . ? C46 Fe7 Fe8 55.51(11) . . ? C55 Fe7 Fe8 54.61(10) . . ? C50 Fe8 C51 90.63(19) . . ? C50 Fe8 C56 128.01(16) . . ? C51 Fe8 C56 89.59(17) . . ? C50 Fe8 C57 150.75(16) . . ? C51 Fe8 C57 112.06(17) . . ? C56 Fe8 C57 39.27(14) . . ? C50 Fe8 C55 90.45(16) . . ? C51 Fe8 C55 102.05(17) . . ? C56 Fe8 C55 39.17(13) . . ? C57 Fe8 C55 67.58(13) . . ? C50 Fe8 C46 117.33(17) . . ? C51 Fe8 C46 150.66(17) . . ? C56 Fe8 C46 66.72(14) . . ? C57 Fe8 C46 38.62(13) . . ? C55 Fe8 C46 70.92(14) . . ? C50 Fe8 Te2 95.73(13) . . ? C51 Fe8 Te2 106.04(13) . . ? C56 Fe8 Te2 133.75(10) . . ? C57 Fe8 Te2 95.37(10) . . ? C55 Fe8 Te2 151.13(11) . . ? C46 Fe8 Te2 81.25(10) . . ? C50 Fe8 Fe7 76.14(13) . . ? C51 Fe8 Fe7 146.90(13) . . ? C56 Fe8 Fe7 75.97(10) . . ? C57 Fe8 Fe7 74.83(9) . . ? C55 Fe8 Fe7 48.95(10) . . ? C46 Fe8 Fe7 46.12(9) . . ? Te2 Fe8 Fe7 105.39(2) . . ? C50 Fe8 Fe9 142.39(12) . . ? C51 Fe8 Fe9 74.37(13) . . ? C56 Fe8 Fe9 86.95(9) . . ? C57 Fe8 Fe9 64.86(9) . . ? C55 Fe8 Fe9 126.00(10) . . ? C46 Fe8 Fe9 86.79(9) . . ? Te2 Fe8 Fe9 57.728(16) . . ? Fe7 Fe8 Fe9 132.90(3) . . ? C53 Fe9 C52 97.12(17) . . ? C53 Fe9 C54 97.95(17) . . ? C52 Fe9 C54 90.09(18) . . ? C53 Fe9 C58 85.59(15) . . ? C52 Fe9 C58 176.38(17) . . ? C54 Fe9 C58 87.15(15) . . ? C53 Fe9 Te2 98.73(13) . . ? C52 Fe9 Te2 85.84(12) . . ? C54 Fe9 Te2 163.20(12) . . ? C58 Fe9 Te2 96.14(10) . . ? C53 Fe9 Fe8 148.69(13) . . ? C52 Fe9 Fe8 100.02(12) . . ? C54 Fe9 Fe8 107.98(12) . . ? C58 Fe9 Fe8 78.64(9) . . ? Te2 Fe9 Fe8 56.968(16) . . ? C67 Fe10 C68 40.8(3) . . ? C67 Fe10 C63 108.34(19) . . ? C68 Fe10 C63 126.8(2) . . ? C67 Fe10 C66 40.0(3) . . ? C68 Fe10 C66 68.1(3) . . ? C63 Fe10 C66 119.9(2) . . ? C67 Fe10 C60 158.4(3) . . ? C68 Fe10 C60 122.9(2) . . ? C63 Fe10 C60 68.52(16) . . ? C66 Fe10 C60 160.5(2) . . ? C67 Fe10 C64 67.5(2) . . ? C68 Fe10 C64 40.5(2) . . ? C63 Fe10 C64 164.7(3) . . ? C66 Fe10 C64 67.2(2) . . ? C60 Fe10 C64 109.57(19) . . ? C67 Fe10 C65 66.7(2) . . ? C68 Fe10 C65 67.3(3) . . ? C63 Fe10 C65 154.0(2) . . ? C66 Fe10 C65 39.7(2) . . ? C60 Fe10 C65 125.60(19) . . ? C64 Fe10 C65 39.5(3) . . ? C67 Fe10 C62 124.7(3) . . ? C68 Fe10 C62 163.0(2) . . ? C63 Fe10 C62 40.90(16) . . ? C66 Fe10 C62 106.1(2) . . ? C60 Fe10 C62 67.83(18) . . ? C64 Fe10 C62 153.7(3) . . ? C65 Fe10 C62 119.2(3) . . ? C67 Fe10 C61 160.3(3) . . ? C68 Fe10 C61 156.3(3) . . ? C63 Fe10 C61 68.56(17) . . ? C66 Fe10 C61 123.3(2) . . ? C60 Fe10 C61 40.25(17) . . ? C64 Fe10 C61 120.5(2) . . ? C65 Fe10 C61 107.0(2) . . ? C62 Fe10 C61 40.33(17) . . ? C67 Fe10 C59 122.22(19) . . ? C68 Fe10 C59 109.4(2) . . ? C63 Fe10 C59 40.97(16) . . ? C66 Fe10 C59 155.82(19) . . ? C60 Fe10 C59 41.32(14) . . ? C64 Fe10 C59 127.6(2) . . ? C65 Fe10 C59 163.5(2) . . ? C62 Fe10 C59 68.92(17) . . ? C61 Fe10 C59 69.07(16) . . ? C69 Fe11 C78 156.2(2) . . ? C69 Fe11 C73 41.36(15) . . ? C78 Fe11 C73 121.1(2) . . ? C69 Fe11 C74 120.31(18) . . ? C78 Fe11 C74 40.64(19) . . ? C73 Fe11 C74 107.3(2) . . ? C69 Fe11 C70 41.07(15) . . ? C78 Fe11 C70 161.79(19) . . ? C73 Fe11 C70 69.03(17) . . ? C74 Fe11 C70 155.81(18) . . ? C69 Fe11 C71 68.73(16) . . ? C78 Fe11 C71 125.49(19) . . ? C73 Fe11 C71 68.46(17) . . ? C74 Fe11 C71 162.2(2) . . ? C70 Fe11 C71 40.60(15) . . ? C69 Fe11 C77 161.52(19) . . ? C78 Fe11 C77 40.2(2) . . ? C73 Fe11 C77 156.16(18) . . ? C74 Fe11 C77 68.1(2) . . ? C70 Fe11 C77 124.9(2) . . ? C71 Fe11 C77 108.37(19) . . ? C69 Fe11 C76 124.37(17) . . ? C78 Fe11 C76 67.7(2) . . ? C73 Fe11 C76 161.64(17) . . ? C74 Fe11 C76 67.9(2) . . ? C70 Fe11 C76 107.65(19) . . ? C71 Fe11 C76 121.5(2) . . ? C77 Fe11 C76 40.37(18) . . ? C69 Fe11 C75 107.21(16) . . ? C78 Fe11 C75 67.6(2) . . ? C73 Fe11 C75 124.95(19) . . ? C74 Fe11 C75 40.3(2) . . ? C70 Fe11 C75 120.94(19) . . ? C71 Fe11 C75 156.2(2) . . ? C77 Fe11 C75 67.63(19) . . ? C76 Fe11 C75 40.1(2) . . ? C69 Fe11 C72 68.83(15) . . ? C78 Fe11 C72 108.6(2) . . ? C73 Fe11 C72 40.82(16) . . ? C74 Fe11 C72 125.5(2) . . ? C70 Fe11 C72 68.17(17) . . ? C71 Fe11 C72 40.11(17) . . ? C77 Fe11 C72 121.51(18) . . ? C76 Fe11 C72 156.28(19) . . ? C75 Fe11 C72 162.3(2) . . ? C79 Fe12 C80 41.38(15) . . ? C79 Fe12 C83 41.09(16) . . ? C80 Fe12 C83 69.04(17) . . ? C79 Fe12 C86 159.5(2) . . ? C80 Fe12 C86 157.30(18) . . ? C83 Fe12 C86 122.5(2) . . ? C79 Fe12 C85 158.8(2) . . ? C80 Fe12 C85 122.03(19) . . ? C83 Fe12 C85 158.5(2) . . ? C86 Fe12 C85 40.6(2) . . ? C79 Fe12 C82 68.56(16) . . ? C80 Fe12 C82 68.39(18) . . ? C83 Fe12 C82 40.37(16) . . ? C86 Fe12 C82 106.7(2) . . ? C85 Fe12 C82 122.6(2) . . ? C79 Fe12 C81 68.50(16) . . ? C80 Fe12 C81 40.30(16) . . ? C83 Fe12 C81 68.19(18) . . ? C86 Fe12 C81 121.7(2) . . ? C85 Fe12 C81 107.3(2) . . ? C82 Fe12 C81 40.51(18) . . ? C79 Fe12 C87 124.59(18) . . ? C80 Fe12 C87 161.6(2) . . ? C83 Fe12 C87 108.1(2) . . ? C86 Fe12 C87 39.72(19) . . ? C85 Fe12 C87 67.4(2) . . ? C82 Fe12 C87 122.0(3) . . ? C81 Fe12 C87 157.1(3) . . ? C79 Fe12 C88 109.87(19) . . ? C80 Fe12 C88 125.7(2) . . ? C83 Fe12 C88 124.1(2) . . ? C86 Fe12 C88 66.8(2) . . ? C85 Fe12 C88 66.8(2) . . ? C82 Fe12 C88 158.4(3) . . ? C81 Fe12 C88 160.7(3) . . ? C87 Fe12 C88 39.8(3) . . ? C79 Fe12 C84 123.7(2) . . ? C80 Fe12 C84 108.1(2) . . ? C83 Fe12 C84 160.1(2) . . ? C86 Fe12 C84 67.9(2) . . ? C85 Fe12 C84 39.9(2) . . ? C82 Fe12 C84 158.6(2) . . ? C81 Fe12 C84 123.2(2) . . ? C87 Fe12 C84 68.0(3) . . ? C88 Fe12 C84 40.5(2) . . ? C35 Te1 Fe2 108.54(12) . . ? C35 Te1 Fe3 102.99(11) . . ? Fe2 Te1 Fe3 65.566(17) . . ? C79 Te2 Fe8 109.50(12) . . ? C79 Te2 Fe9 108.24(11) . . ? Fe8 Te2 Fe9 65.304(17) . . ? C2 O2 C1 108.4(3) . . ? C46 O12 C45 109.0(3) . . ? O1 C1 O2 118.5(4) . . ? O1 C1 C14 132.2(4) . . ? O2 C1 C14 109.3(3) . . ? O2 C2 C13 109.0(3) . . ? O2 C2 Fe1 131.1(3) . . ? C13 C2 Fe1 119.4(3) . . ? O2 C2 Fe2 126.6(2) . . ? C13 C2 Fe2 70.8(2) . . ? Fe1 C2 Fe2 78.48(13) . . ? O3 C3 Fe1 174.5(3) . . ? O4 C4 Fe1 174.3(4) . . ? O5 C5 Fe1 178.2(4) . . ? O6 C6 Fe2 174.0(4) . . ? O7 C7 Fe2 171.3(4) . . ? O8 C8 Fe3 175.3(3) . . ? O9 C9 Fe3 178.2(4) . . ? O10 C10 Fe3 174.2(3) . . ? C12 C11 C15 117.6(3) . . ? C12 C11 Fe1 113.9(3) . . ? C15 C11 Fe1 128.3(2) . . ? C12 C11 Fe2 68.44(19) . . ? C15 C11 Fe2 127.0(2) . . ? Fe1 C11 Fe2 75.58(12) . . ? C13 C12 C11 114.7(3) . . ? C13 C12 Fe2 71.6(2) . . ? C11 C12 Fe2 72.7(2) . . ? C13 C12 H12 122.7 . . ? C11 C12 H12 122.7 . . ? Fe2 C12 H12 124.6 . . ? C12 C13 C2 111.2(3) . . ? C12 C13 C14 138.8(3) . . ? C2 C13 C14 109.8(3) . . ? C12 C13 Fe2 69.6(2) . . ? C2 C13 Fe2 70.4(2) . . ? C14 C13 Fe2 122.2(2) . . ? C13 C14 C1 103.0(3) . . ? C13 C14 C25 121.6(3) . . ? C1 C14 C25 115.5(3) . . ? C13 C14 Fe3 90.9(2) . . ? C1 C14 Fe3 107.0(2) . . ? C25 C14 Fe3 115.5(2) . . ? C16 C15 C19 105.7(3) . . ? C16 C15 C11 128.9(3) . . ? C19 C15 C11 125.3(3) . . ? C16 C15 Fe4 69.2(2) . . ? C19 C15 Fe4 68.6(2) . . ? C11 C15 Fe4 124.1(2) . . ? C17 C16 C15 109.4(3) . . ? C17 C16 Fe4 70.0(2) . . ? C15 C16 Fe4 69.90(19) . . ? C17 C16 H16 125.3 . . ? C15 C16 H16 125.3 . . ? Fe4 C16 H16 126.4 . . ? C16 C17 C18 107.8(3) . . ? C16 C17 Fe4 69.9(2) . . ? C18 C17 Fe4 69.7(2) . . ? C16 C17 H17 126.1 . . ? C18 C17 H17 126.1 . . ? Fe4 C17 H17 125.9 . . ? C17 C18 C19 108.7(4) . . ? C17 C18 Fe4 70.0(2) . . ? C19 C18 Fe4 69.4(2) . . ? C17 C18 H18 125.7 . . ? C19 C18 H18 125.7 . . ? Fe4 C18 H18 126.5 . . ? C18 C19 C15 108.4(3) . . ? C18 C19 Fe4 70.2(2) . . ? C15 C19 Fe4 70.2(2) . . ? C18 C19 H19 125.8 . . ? C15 C19 H19 125.8 . . ? Fe4 C19 H19 125.4 . . ? C24 C20 C21 107.6(5) . . ? C24 C20 Fe4 69.4(3) . . ? C21 C20 Fe4 70.3(3) . . ? C24 C20 H20 126.2 . . ? C21 C20 H20 126.2 . . ? Fe4 C20 H20 125.7 . . ? C22 C21 C20 108.5(4) . . ? C22 C21 Fe4 70.3(3) . . ? C20 C21 Fe4 69.6(3) . . ? C22 C21 H21 125.7 . . ? C20 C21 H21 125.7 . . ? Fe4 C21 H21 125.9 . . ? C21 C22 C23 108.1(5) . . ? C21 C22 Fe4 70.6(3) . . ? C23 C22 Fe4 68.8(3) . . ? C21 C22 H22 125.9 . . ? C23 C22 H22 125.9 . . ? Fe4 C22 H22 126.2 . . ? C24 C23 C22 107.7(5) . . ? C24 C23 Fe4 70.1(3) . . ? C22 C23 Fe4 70.6(3) . . ? C24 C23 H23 126.2 . . ? C22 C23 H23 126.2 . . ? Fe4 C23 H23 124.8 . . ? C23 C24 C20 108.1(4) . . ? C23 C24 Fe4 69.8(3) . . ? C20 C24 Fe4 70.5(3) . . ? C23 C24 H24 126.0 . . ? C20 C24 H24 126.0 . . ? Fe4 C24 H24 125.4 . . ? C26 C25 C29 107.3(4) . . ? C26 C25 C14 126.5(3) . . ? C29 C25 C14 126.1(4) . . ? C26 C25 Fe5 69.3(2) . . ? C29 C25 Fe5 69.8(2) . . ? C14 C25 Fe5 125.0(2) . . ? C25 C26 C27 108.2(4) . . ? C25 C26 Fe5 70.0(2) . . ? C27 C26 Fe5 69.8(2) . . ? C25 C26 H26 125.9 . . ? C27 C26 H26 125.9 . . ? Fe5 C26 H26 125.8 . . ? C28 C27 C26 108.2(4) . . ? C28 C27 Fe5 70.4(3) . . ? C26 C27 Fe5 69.1(2) . . ? C28 C27 H27 125.9 . . ? C26 C27 H27 125.9 . . ? Fe5 C27 H27 126.1 . . ? C27 C28 C29 109.1(4) . . ? C27 C28 Fe5 69.9(2) . . ? C29 C28 Fe5 69.7(2) . . ? C27 C28 H28 125.4 . . ? C29 C28 H28 125.4 . . ? Fe5 C28 H28 126.5 . . ? C28 C29 C25 107.1(4) . . ? C28 C29 Fe5 69.5(2) . . ? C25 C29 Fe5 69.1(2) . . ? C28 C29 H29 126.4 . . ? C25 C29 H29 126.4 . . ? Fe5 C29 H29 126.5 . . ? C34 C30 C31 107.9(5) . . ? C34 C30 Fe5 69.7(3) . . ? C31 C30 Fe5 69.4(3) . . ? C34 C30 H30 126.1 . . ? C31 C30 H30 126.1 . . ? Fe5 C30 H30 126.4 . . ? C32 C31 C30 108.5(4) . . ? C32 C31 Fe5 69.7(2) . . ? C30 C31 Fe5 70.5(2) . . ? C32 C31 H31 125.8 . . ? C30 C31 H31 125.8 . . ? Fe5 C31 H31 125.6 . . ? C31 C32 C33 107.7(5) . . ? C31 C32 Fe5 70.3(2) . . ? C33 C32 Fe5 70.0(3) . . ? C31 C32 H32 126.1 . . ? C33 C32 H32 126.1 . . ? Fe5 C32 H32 125.2 . . ? C34 C33 C32 108.0(5) . . ? C34 C33 Fe5 70.2(3) . . ? C32 C33 Fe5 69.5(2) . . ? C34 C33 H33 126.0 . . ? C32 C33 H33 126.0 . . ? Fe5 C33 H33 126.0 . . ? C30 C34 C33 107.9(4) . . ? C30 C34 Fe5 70.3(3) . . ? C33 C34 Fe5 69.7(3) . . ? C30 C34 H34 126.1 . . ? C33 C34 H34 126.1 . . ? Fe5 C34 H34 125.5 . . ? C39 C35 C36 108.4(3) . . ? C39 C35 Fe6 70.4(2) . . ? C36 C35 Fe6 70.0(2) . . ? C39 C35 Te1 129.8(3) . . ? C36 C35 Te1 121.8(3) . . ? Fe6 C35 Te1 125.0(2) . . ? C37 C36 C35 107.2(4) . . ? C37 C36 Fe6 70.4(2) . . ? C35 C36 Fe6 68.7(2) . . ? C37 C36 H36 126.4 . . ? C35 C36 H36 126.4 . . ? Fe6 C36 H36 126.1 . . ? C38 C37 C36 108.5(4) . . ? C38 C37 Fe6 70.0(2) . . ? C36 C37 Fe6 69.2(2) . . ? C38 C37 H37 125.7 . . ? C36 C37 H37 125.7 . . ? Fe6 C37 H37 126.7 . . ? C37 C38 C39 108.6(4) . . ? C37 C38 Fe6 69.8(3) . . ? C39 C38 Fe6 69.3(2) . . ? C37 C38 H38 125.7 . . ? C39 C38 H38 125.7 . . ? Fe6 C38 H38 126.8 . . ? C38 C39 C35 107.3(4) . . ? C38 C39 Fe6 70.2(3) . . ? C35 C39 Fe6 68.7(2) . . ? C38 C39 H39 126.3 . . ? C35 C39 H39 126.3 . . ? Fe6 C39 H39 126.3 . . ? C41 C40 C44 108.5(5) . . ? C41 C40 Fe6 69.9(3) . . ? C44 C40 Fe6 70.1(3) . . ? C41 C40 H40 125.8 . . ? C44 C40 H40 125.8 . . ? Fe6 C40 H40 125.8 . . ? C40 C41 C42 108.2(6) . . ? C40 C41 Fe6 70.0(3) . . ? C42 C41 Fe6 69.8(3) . . ? C40 C41 H41 125.9 . . ? C42 C41 H41 125.9 . . ? Fe6 C41 H41 125.8 . . ? C43 C42 C41 107.8(5) . . ? C43 C42 Fe6 70.0(3) . . ? C41 C42 Fe6 69.5(3) . . ? C43 C42 H42 126.1 . . ? C41 C42 H42 126.1 . . ? Fe6 C42 H42 126.0 . . ? C42 C43 C44 107.8(5) . . ? C42 C43 Fe6 69.5(3) . . ? C44 C43 Fe6 69.8(3) . . ? C42 C43 H43 126.1 . . ? C44 C43 H43 126.1 . . ? Fe6 C43 H43 126.2 . . ? C40 C44 C43 107.8(5) . . ? C40 C44 Fe6 69.4(3) . . ? C43 C44 Fe6 69.7(3) . . ? C40 C44 H44 126.1 . . ? C43 C44 H44 126.1 . . ? Fe6 C44 H44 126.3 . . ? O11 C45 O12 118.8(4) . . ? O11 C45 C58 132.5(3) . . ? O12 C45 C58 108.7(3) . . ? O12 C46 C57 108.8(3) . . ? O12 C46 Fe7 130.9(3) . . ? C57 C46 Fe7 120.0(3) . . ? O12 C46 Fe8 126.9(2) . . ? C57 C46 Fe8 69.5(2) . . ? Fe7 C46 Fe8 78.38(13) . . ? O13 C47 Fe7 174.1(4) . . ? O14 C48 Fe7 174.4(4) . . ? O15 C49 Fe7 178.5(4) . . ? O17 C50 Fe8 172.0(4) . . ? O16 C51 Fe8 172.7(4) . . ? O18 C52 Fe9 176.7(3) . . ? O19 C53 Fe9 179.4(4) . . ? O20 C54 Fe9 174.5(3) . . ? C56 C55 C59 117.9(3) . . ? C56 C55 Fe7 114.8(3) . . ? C59 C55 Fe7 127.1(3) . . ? C56 C55 Fe8 68.43(19) . . ? C59 C55 Fe8 126.9(3) . . ? Fe7 C55 Fe8 76.44(13) . . ? C57 C56 C55 113.5(3) . . ? C57 C56 Fe8 71.4(2) . . ? C55 C56 Fe8 72.4(2) . . ? C57 C56 H56 123.3 . . ? C55 C56 H56 123.3 . . ? Fe8 C56 H56 124.5 . . ? C46 C57 C56 111.2(3) . . ? C46 C57 C58 109.8(3) . . ? C56 C57 C58 138.8(3) . . ? C46 C57 Fe8 71.9(2) . . ? C56 C57 Fe8 69.3(2) . . ? C58 C57 Fe8 121.5(2) . . ? C57 C58 C69 120.9(3) . . ? C57 C58 C45 103.0(3) . . ? C69 C58 C45 115.6(3) . . ? C57 C58 Fe9 91.5(2) . . ? C69 C58 Fe9 115.9(2) . . ? C45 C58 Fe9 106.6(2) . . ? C63 C59 C60 105.5(3) . . ? C63 C59 C55 126.8(3) . . ? C60 C59 C55 127.6(4) . . ? C63 C59 Fe10 68.4(2) . . ? C60 C59 Fe10 68.7(2) . . ? C55 C59 Fe10 125.1(3) . . ? C61 C60 C59 109.4(4) . . ? C61 C60 Fe10 70.3(3) . . ? C59 C60 Fe10 70.0(2) . . ? C61 C60 H60 125.3 . . ? C59 C60 H60 125.3 . . ? Fe10 C60 H60 126.0 . . ? C60 C61 C62 108.0(4) . . ? C60 C61 Fe10 69.5(2) . . ? C62 C61 Fe10 69.8(3) . . ? C60 C61 H61 126.0 . . ? C62 C61 H61 126.0 . . ? Fe10 C61 H61 126.3 . . ? C61 C62 C63 108.1(4) . . ? C61 C62 Fe10 69.9(3) . . ? C63 C62 Fe10 68.7(3) . . ? C61 C62 H62 126.0 . . ? C63 C62 H62 126.0 . . ? Fe10 C62 H62 127.0 . . ? C62 C63 C59 109.0(3) . . ? C62 C63 Fe10 70.4(3) . . ? C59 C63 Fe10 70.6(2) . . ? C62 C63 H63 125.5 . . ? C59 C63 H63 125.5 . . ? Fe10 C63 H63 125.1 . . ? C65 C64 C68 108.0(5) . . ? C65 C64 Fe10 70.3(3) . . ? C68 C64 Fe10 69.1(3) . . ? C65 C64 H64 126.0 . . ? C68 C64 H64 126.0 . . ? Fe10 C64 H64 126.2 . . ? C64 C65 C66 109.3(6) . . ? C64 C65 Fe10 70.2(3) . . ? C66 C65 Fe10 69.8(3) . . ? C64 C65 H65 125.4 . . ? C66 C65 H65 125.4 . . ? Fe10 C65 H65 126.3 . . ? C67 C66 C65 107.4(6) . . ? C67 C66 Fe10 69.3(3) . . ? C65 C66 Fe10 70.5(3) . . ? C67 C66 H66 126.3 . . ? C65 C66 H66 126.3 . . ? Fe10 C66 H66 125.5 . . ? C66 C67 C68 108.9(5) . . ? C66 C67 Fe10 70.7(3) . . ? C68 C67 Fe10 70.0(3) . . ? C66 C67 H67 125.6 . . ? C68 C67 H67 125.6 . . ? Fe10 C67 H67 125.3 . . ? C64 C68 C67 106.5(6) . . ? C64 C68 Fe10 70.4(4) . . ? C67 C68 Fe10 69.3(4) . . ? C64 C68 H68 126.8 . . ? C67 C68 H68 126.8 . . ? Fe10 C68 H68 125.1 . . ? C70 C69 C73 107.5(3) . . ? C70 C69 C58 126.5(3) . . ? C73 C69 C58 126.0(4) . . ? C70 C69 Fe11 69.8(2) . . ? C73 C69 Fe11 69.5(2) . . ? C58 C69 Fe11 123.9(3) . . ? C71 C70 C69 107.9(4) . . ? C71 C70 Fe11 69.7(2) . . ? C69 C70 Fe11 69.1(2) . . ? C71 C70 H70 126.1 . . ? C69 C70 H70 126.1 . . ? Fe11 C70 H70 126.6 . . ? C72 C71 C70 108.8(4) . . ? C72 C71 Fe11 70.3(3) . . ? C70 C71 Fe11 69.7(2) . . ? C72 C71 H71 125.6 . . ? C70 C71 H71 125.6 . . ? Fe11 C71 H71 126.0 . . ? C71 C72 C73 108.5(4) . . ? C71 C72 Fe11 69.6(2) . . ? C73 C72 Fe11 69.2(2) . . ? C71 C72 H72 125.8 . . ? C73 C72 H72 125.8 . . ? Fe11 C72 H72 127.0 . . ? C72 C73 C69 107.4(4) . . ? C72 C73 Fe11 70.0(2) . . ? C69 C73 Fe11 69.1(2) . . ? C72 C73 H73 126.3 . . ? C69 C73 H73 126.3 . . ? Fe11 C73 H73 126.1 . . ? C75 C74 C78 107.1(5) . . ? C75 C74 Fe11 70.1(3) . . ? C78 C74 Fe11 69.4(3) . . ? C75 C74 H74 126.5 . . ? C78 C74 H74 126.5 . . ? Fe11 C74 H74 125.6 . . ? C76 C75 C74 108.5(4) . . ? C76 C75 Fe11 69.9(3) . . ? C74 C75 Fe11 69.5(3) . . ? C76 C75 H75 125.8 . . ? C74 C75 H75 125.8 . . ? Fe11 C75 H75 126.4 . . ? C75 C76 C77 108.0(5) . . ? C75 C76 Fe11 70.0(3) . . ? C77 C76 Fe11 69.7(3) . . ? C75 C76 H76 126.0 . . ? C77 C76 H76 126.0 . . ? Fe11 C76 H76 125.9 . . ? C78 C77 C76 107.8(5) . . ? C78 C77 Fe11 69.6(3) . . ? C76 C77 Fe11 70.0(2) . . ? C78 C77 H77 126.1 . . ? C76 C77 H77 126.1 . . ? Fe11 C77 H77 125.9 . . ? C77 C78 C74 108.6(5) . . ? C77 C78 Fe11 70.3(3) . . ? C74 C78 Fe11 69.9(3) . . ? C77 C78 H78 125.7 . . ? C74 C78 H78 125.7 . . ? Fe11 C78 H78 125.7 . . ? C83 C79 C80 107.5(3) . . ? C83 C79 Fe12 69.8(2) . . ? C80 C79 Fe12 69.6(2) . . ? C83 C79 Te2 129.5(3) . . ? C80 C79 Te2 121.9(3) . . ? Fe12 C79 Te2 116.58(18) . . ? C81 C80 C79 107.7(4) . . ? C81 C80 Fe12 70.5(2) . . ? C79 C80 Fe12 69.0(2) . . ? C81 C80 H80 126.1 . . ? C79 C80 H80 126.1 . . ? Fe12 C80 H80 125.9 . . ? C80 C81 C82 108.4(4) . . ? C80 C81 Fe12 69.2(2) . . ? C82 C81 Fe12 69.5(2) . . ? C80 C81 H81 125.8 . . ? C82 C81 H81 125.8 . . ? Fe12 C81 H81 127.1 . . ? C83 C82 C81 108.3(4) . . ? C83 C82 Fe12 69.5(3) . . ? C81 C82 Fe12 70.0(3) . . ? C83 C82 H82 125.8 . . ? C81 C82 H82 125.8 . . ? Fe12 C82 H82 126.3 . . ? C82 C83 C79 108.0(4) . . ? C82 C83 Fe12 70.2(3) . . ? C79 C83 Fe12 69.1(3) . . ? C82 C83 H83 126.0 . . ? C79 C83 H83 126.0 . . ? Fe12 C83 H83 126.4 . . ? C85 C84 C88 106.3(6) . . ? C85 C84 Fe12 69.5(4) . . ? C88 C84 Fe12 69.7(4) . . ? C85 C84 H84 126.9 . . ? C88 C84 H84 126.9 . . ? Fe12 C84 H84 125.5 . . ? C84 C85 C86 108.8(5) . . ? C84 C85 Fe12 70.6(3) . . ? C86 C85 Fe12 69.5(3) . . ? C84 C85 H85 125.6 . . ? C86 C85 H85 125.6 . . ? Fe12 C85 H85 125.9 . . ? C87 C86 C85 108.3(6) . . ? C87 C86 Fe12 70.9(3) . . ? C85 C86 Fe12 70.0(3) . . ? C87 C86 H86 125.9 . . ? C85 C86 H86 125.9 . . ? Fe12 C86 H86 124.8 . . ? C86 C87 C88 107.6(6) . . ? C86 C87 Fe12 69.4(3) . . ? C88 C87 Fe12 70.1(3) . . ? C86 C87 H87 126.2 . . ? C88 C87 H87 126.2 . . ? Fe12 C87 H87 125.9 . . ? C87 C88 C84 109.1(6) . . ? C87 C88 Fe12 70.1(3) . . ? C84 C88 Fe12 69.8(3) . . ? C87 C88 H88 125.4 . . ? C84 C88 H88 125.4 . . ? Fe12 C88 H88 126.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Fe1 Fe2 C6 89.3(3) . . . . ? C5 Fe1 Fe2 C6 -141.9(2) . . . . ? C4 Fe1 Fe2 C6 -42.2(3) . . . . ? C2 Fe1 Fe2 C6 143.4(3) . . . . ? C11 Fe1 Fe2 C6 39.3(2) . . . . ? C3 Fe1 Fe2 C7 161.2(2) . . . . ? C5 Fe1 Fe2 C7 -70.10(19) . . . . ? C4 Fe1 Fe2 C7 29.6(2) . . . . ? C2 Fe1 Fe2 C7 -144.8(2) . . . . ? C11 Fe1 Fe2 C7 111.19(19) . . . . ? C3 Fe1 Fe2 C12 17.3(2) . . . . ? C5 Fe1 Fe2 C12 146.07(17) . . . . ? C4 Fe1 Fe2 C12 -114.18(17) . . . . ? C2 Fe1 Fe2 C12 71.41(17) . . . . ? C11 Fe1 Fe2 C12 -32.63(16) . . . . ? C3 Fe1 Fe2 C2 -54.1(2) . . . . ? C5 Fe1 Fe2 C2 74.66(19) . . . . ? C4 Fe1 Fe2 C2 174.41(19) . . . . ? C11 Fe1 Fe2 C2 -104.04(18) . . . . ? C3 Fe1 Fe2 C13 -22.8(2) . . . . ? C5 Fe1 Fe2 C13 105.89(17) . . . . ? C4 Fe1 Fe2 C13 -154.36(17) . . . . ? C2 Fe1 Fe2 C13 31.23(17) . . . . ? C11 Fe1 Fe2 C13 -72.81(16) . . . . ? C3 Fe1 Fe2 C11 50.0(2) . . . . ? C5 Fe1 Fe2 C11 178.70(18) . . . . ? C4 Fe1 Fe2 C11 -81.55(19) . . . . ? C2 Fe1 Fe2 C11 104.04(18) . . . . ? C3 Fe1 Fe2 Te1 -113.54(17) . . . . ? C5 Fe1 Fe2 Te1 15.20(13) . . . . ? C4 Fe1 Fe2 Te1 114.95(14) . . . . ? C2 Fe1 Fe2 Te1 -59.46(14) . . . . ? C11 Fe1 Fe2 Te1 -163.51(13) . . . . ? C3 Fe1 Fe2 Fe3 -50.65(18) . . . . ? C5 Fe1 Fe2 Fe3 78.09(14) . . . . ? C4 Fe1 Fe2 Fe3 177.83(14) . . . . ? C2 Fe1 Fe2 Fe3 3.42(14) . . . . ? C11 Fe1 Fe2 Fe3 -100.62(13) . . . . ? C6 Fe2 Fe3 C9 156.0(3) . . . . ? C7 Fe2 Fe3 C9 77.1(4) . . . . ? C12 Fe2 Fe3 C9 -111.9(3) . . . . ? C2 Fe2 Fe3 C9 -44.9(3) . . . . ? C13 Fe2 Fe3 C9 -77.6(3) . . . . ? C11 Fe2 Fe3 C9 -110.5(3) . . . . ? Te1 Fe2 Fe3 C9 38.5(3) . . . . ? Fe1 Fe2 Fe3 C9 -47.4(3) . . . . ? C6 Fe2 Fe3 C8 37.58(19) . . . . ? C7 Fe2 Fe3 C8 -41.4(3) . . . . ? C12 Fe2 Fe3 C8 129.64(17) . . . . ? C2 Fe2 Fe3 C8 -163.37(17) . . . . ? C13 Fe2 Fe3 C8 163.95(18) . . . . ? C11 Fe2 Fe3 C8 131.11(18) . . . . ? Te1 Fe2 Fe3 C8 -79.92(14) . . . . ? Fe1 Fe2 Fe3 C8 -165.87(14) . . . . ? C6 Fe2 Fe3 C10 -53.34(18) . . . . ? C7 Fe2 Fe3 C10 -132.3(3) . . . . ? C12 Fe2 Fe3 C10 38.72(17) . . . . ? C2 Fe2 Fe3 C10 105.71(16) . . . . ? C13 Fe2 Fe3 C10 73.02(18) . . . . ? C11 Fe2 Fe3 C10 40.19(18) . . . . ? Te1 Fe2 Fe3 C10 -170.85(13) . . . . ? Fe1 Fe2 Fe3 C10 103.21(13) . . . . ? C6 Fe2 Fe3 C14 -137.28(17) . . . . ? C7 Fe2 Fe3 C14 143.8(2) . . . . ? C12 Fe2 Fe3 C14 -45.22(15) . . . . ? C2 Fe2 Fe3 C14 21.77(14) . . . . ? C13 Fe2 Fe3 C14 -10.91(16) . . . . ? C11 Fe2 Fe3 C14 -43.75(16) . . . . ? Te1 Fe2 Fe3 C14 105.22(11) . . . . ? Fe1 Fe2 Fe3 C14 19.27(11) . . . . ? C6 Fe2 Fe3 Te1 117.50(13) . . . . ? C7 Fe2 Fe3 Te1 38.6(2) . . . . ? C12 Fe2 Fe3 Te1 -150.44(11) . . . . ? C2 Fe2 Fe3 Te1 -83.45(10) . . . . ? C13 Fe2 Fe3 Te1 -116.13(12) . . . . ? C11 Fe2 Fe3 Te1 -148.97(12) . . . . ? Fe1 Fe2 Fe3 Te1 -85.95(4) . . . . ? C47 Fe7 Fe8 C50 148.1(2) . . . . ? C49 Fe7 Fe8 C50 -79.3(2) . . . . ? C48 Fe7 Fe8 C50 19.7(2) . . . . ? C46 Fe7 Fe8 C50 -153.3(2) . . . . ? C55 Fe7 Fe8 C50 103.04(19) . . . . ? C47 Fe7 Fe8 C51 79.0(3) . . . . ? C49 Fe7 Fe8 C51 -148.3(3) . . . . ? C48 Fe7 Fe8 C51 -49.3(3) . . . . ? C46 Fe7 Fe8 C51 137.7(3) . . . . ? C55 Fe7 Fe8 C51 34.0(3) . . . . ? C47 Fe7 Fe8 C56 12.4(2) . . . . ? C49 Fe7 Fe8 C56 145.07(17) . . . . ? C48 Fe7 Fe8 C56 -115.96(18) . . . . ? C46 Fe7 Fe8 C56 71.03(17) . . . . ? C55 Fe7 Fe8 C56 -32.64(16) . . . . ? C47 Fe7 Fe8 C57 -28.2(2) . . . . ? C49 Fe7 Fe8 C57 104.45(17) . . . . ? C48 Fe7 Fe8 C57 -156.58(18) . . . . ? C46 Fe7 Fe8 C57 30.41(17) . . . . ? C55 Fe7 Fe8 C57 -73.26(17) . . . . ? C47 Fe7 Fe8 C55 45.0(2) . . . . ? C49 Fe7 Fe8 C55 177.71(19) . . . . ? C48 Fe7 Fe8 C55 -83.32(19) . . . . ? C46 Fe7 Fe8 C55 103.67(19) . . . . ? C47 Fe7 Fe8 C46 -58.6(2) . . . . ? C49 Fe7 Fe8 C46 74.03(19) . . . . ? C48 Fe7 Fe8 C46 173.0(2) . . . . ? C55 Fe7 Fe8 C46 -103.67(19) . . . . ? C47 Fe7 Fe8 Te2 -119.71(19) . . . . ? C49 Fe7 Fe8 Te2 12.96(14) . . . . ? C48 Fe7 Fe8 Te2 111.93(14) . . . . ? C46 Fe7 Fe8 Te2 -61.07(14) . . . . ? C55 Fe7 Fe8 Te2 -164.74(13) . . . . ? C47 Fe7 Fe8 Fe9 -59.72(19) . . . . ? C49 Fe7 Fe8 Fe9 72.95(14) . . . . ? C48 Fe7 Fe8 Fe9 171.92(14) . . . . ? C46 Fe7 Fe8 Fe9 -1.09(14) . . . . ? C55 Fe7 Fe8 Fe9 -104.76(13) . . . . ? C50 Fe8 Fe9 C53 95.1(3) . . . . ? C51 Fe8 Fe9 C53 164.9(3) . . . . ? C56 Fe8 Fe9 C53 -104.6(3) . . . . ? C57 Fe8 Fe9 C53 -70.9(3) . . . . ? C55 Fe8 Fe9 C53 -101.4(3) . . . . ? C46 Fe8 Fe9 C53 -37.8(3) . . . . ? Te2 Fe8 Fe9 C53 43.9(2) . . . . ? Fe7 Fe8 Fe9 C53 -37.0(2) . . . . ? C50 Fe8 Fe9 C52 -27.1(3) . . . . ? C51 Fe8 Fe9 C52 42.8(2) . . . . ? C56 Fe8 Fe9 C52 133.20(17) . . . . ? C57 Fe8 Fe9 C52 166.96(18) . . . . ? C55 Fe8 Fe9 C52 136.47(19) . . . . ? C46 Fe8 Fe9 C52 -159.98(17) . . . . ? Te2 Fe8 Fe9 C52 -78.30(14) . . . . ? Fe7 Fe8 Fe9 C52 -159.19(14) . . . . ? C50 Fe8 Fe9 C54 -120.5(3) . . . . ? C51 Fe8 Fe9 C54 -50.62(19) . . . . ? C56 Fe8 Fe9 C54 39.81(16) . . . . ? C57 Fe8 Fe9 C54 73.58(17) . . . . ? C55 Fe8 Fe9 C54 43.09(18) . . . . ? C46 Fe8 Fe9 C54 106.64(16) . . . . ? Te2 Fe8 Fe9 C54 -171.68(13) . . . . ? Fe7 Fe8 Fe9 C54 107.43(13) . . . . ? C50 Fe8 Fe9 C58 156.3(3) . . . . ? C51 Fe8 Fe9 C58 -133.82(17) . . . . ? C56 Fe8 Fe9 C58 -43.39(15) . . . . ? C57 Fe8 Fe9 C58 -9.62(16) . . . . ? C55 Fe8 Fe9 C58 -40.11(16) . . . . ? C46 Fe8 Fe9 C58 23.44(14) . . . . ? Te2 Fe8 Fe9 C58 105.12(10) . . . . ? Fe7 Fe8 Fe9 C58 24.23(11) . . . . ? C50 Fe8 Fe9 Te2 51.2(2) . . . . ? C51 Fe8 Fe9 Te2 121.07(14) . . . . ? C56 Fe8 Fe9 Te2 -148.50(11) . . . . ? C57 Fe8 Fe9 Te2 -114.74(12) . . . . ? C55 Fe8 Fe9 Te2 -145.23(13) . . . . ? C46 Fe8 Fe9 Te2 -81.68(10) . . . . ? Fe7 Fe8 Fe9 Te2 -80.89(4) . . . . ? C6 Fe2 Te1 C35 31.99(17) . . . . ? C7 Fe2 Te1 C35 -61.37(17) . . . . ? C12 Fe2 Te1 C35 138.25(17) . . . . ? C2 Fe2 Te1 C35 -173.14(14) . . . . ? C13 Fe2 Te1 C35 150.12(14) . . . . ? C11 Fe2 Te1 C35 -163.3(2) . . . . ? Fe1 Fe2 Te1 C35 -133.89(11) . . . . ? Fe3 Fe2 Te1 C35 96.20(11) . . . . ? C6 Fe2 Te1 Fe3 -64.21(13) . . . . ? C7 Fe2 Te1 Fe3 -157.56(13) . . . . ? C12 Fe2 Te1 Fe3 42.05(13) . . . . ? C2 Fe2 Te1 Fe3 90.66(9) . . . . ? C13 Fe2 Te1 Fe3 53.93(10) . . . . ? C11 Fe2 Te1 Fe3 100.5(2) . . . . ? Fe1 Fe2 Te1 Fe3 129.91(3) . . . . ? C9 Fe3 Te1 C35 93.36(17) . . . . ? C8 Fe3 Te1 C35 -1.79(17) . . . . ? C10 Fe3 Te1 C35 -73.9(4) . . . . ? C14 Fe3 Te1 C35 -176.97(15) . . . . ? Fe2 Fe3 Te1 C35 -104.69(11) . . . . ? C9 Fe3 Te1 Fe2 -161.94(13) . . . . ? C8 Fe3 Te1 Fe2 102.91(13) . . . . ? C10 Fe3 Te1 Fe2 30.8(4) . . . . ? C14 Fe3 Te1 Fe2 -72.28(10) . . . . ? C50 Fe8 Te2 C79 -49.74(17) . . . . ? C51 Fe8 Te2 C79 42.57(17) . . . . ? C56 Fe8 Te2 C79 147.94(17) . . . . ? C57 Fe8 Te2 C79 157.37(14) . . . . ? C55 Fe8 Te2 C79 -151.2(2) . . . . ? C46 Fe8 Te2 C79 -166.57(14) . . . . ? Fe7 Fe8 Te2 C79 -126.91(11) . . . . ? Fe9 Fe8 Te2 C79 101.70(10) . . . . ? C50 Fe8 Te2 Fe9 -151.44(14) . . . . ? C51 Fe8 Te2 Fe9 -59.13(14) . . . . ? C56 Fe8 Te2 Fe9 46.24(14) . . . . ? C57 Fe8 Te2 Fe9 55.67(10) . . . . ? C55 Fe8 Te2 Fe9 107.1(2) . . . . ? C46 Fe8 Te2 Fe9 91.73(9) . . . . ? Fe7 Fe8 Te2 Fe9 131.39(3) . . . . ? C53 Fe9 Te2 C79 97.77(17) . . . . ? C52 Fe9 Te2 C79 1.19(17) . . . . ? C54 Fe9 Te2 C79 -75.2(4) . . . . ? C58 Fe9 Te2 C79 -175.77(15) . . . . ? Fe8 Fe9 Te2 C79 -103.60(12) . . . . ? C53 Fe9 Te2 Fe8 -158.63(12) . . . . ? C52 Fe9 Te2 Fe8 104.79(13) . . . . ? C54 Fe9 Te2 Fe8 28.4(4) . . . . ? C58 Fe9 Te2 Fe8 -72.17(10) . . . . ? C2 O2 C1 O1 -176.5(3) . . . . ? C2 O2 C1 C14 4.0(4) . . . . ? C1 O2 C2 C13 0.6(4) . . . . ? C1 O2 C2 Fe1 172.3(3) . . . . ? C1 O2 C2 Fe2 -79.2(3) . . . . ? C3 Fe1 C2 O2 -87.5(3) . . . . ? C5 Fe1 C2 O2 13.8(3) . . . . ? C4 Fe1 C2 O2 103.3(9) . . . . ? C11 Fe1 C2 O2 -177.1(3) . . . . ? Fe2 Fe1 C2 O2 129.1(4) . . . . ? C3 Fe1 C2 C13 83.5(3) . . . . ? C5 Fe1 C2 C13 -175.2(3) . . . . ? C4 Fe1 C2 C13 -85.8(9) . . . . ? C11 Fe1 C2 C13 -6.1(3) . . . . ? Fe2 Fe1 C2 C13 -60.0(3) . . . . ? C3 Fe1 C2 Fe2 143.46(15) . . . . ? C5 Fe1 C2 Fe2 -115.27(14) . . . . ? C4 Fe1 C2 Fe2 -25.8(9) . . . . ? C11 Fe1 C2 Fe2 53.87(12) . . . . ? C6 Fe2 C2 O2 102.4(4) . . . . ? C7 Fe2 C2 O2 -96.7(3) . . . . ? C12 Fe2 C2 O2 134.9(3) . . . . ? C13 Fe2 C2 O2 99.9(3) . . . . ? C11 Fe2 C2 O2 176.1(3) . . . . ? Te1 Fe2 C2 O2 -8.4(3) . . . . ? Fe1 Fe2 C2 O2 -133.2(3) . . . . ? Fe3 Fe2 C2 O2 49.3(3) . . . . ? C6 Fe2 C2 C13 2.5(5) . . . . ? C7 Fe2 C2 C13 163.4(2) . . . . ? C12 Fe2 C2 C13 35.0(2) . . . . ? C11 Fe2 C2 C13 76.3(2) . . . . ? Te1 Fe2 C2 C13 -108.2(2) . . . . ? Fe1 Fe2 C2 C13 127.0(2) . . . . ? Fe3 Fe2 C2 C13 -50.53(19) . . . . ? C6 Fe2 C2 Fe1 -124.5(3) . . . . ? C7 Fe2 C2 Fe1 36.46(18) . . . . ? C12 Fe2 C2 Fe1 -91.99(14) . . . . ? C13 Fe2 C2 Fe1 -127.0(2) . . . . ? C11 Fe2 C2 Fe1 -50.70(12) . . . . ? Te1 Fe2 C2 Fe1 124.78(10) . . . . ? Fe3 Fe2 C2 Fe1 -177.51(10) . . . . ? C5 Fe1 C3 O3 -122(4) . . . . ? C4 Fe1 C3 O3 146(4) . . . . ? C2 Fe1 C3 O3 -32(4) . . . . ? C11 Fe1 C3 O3 49(4) . . . . ? Fe2 Fe1 C3 O3 10(4) . . . . ? C3 Fe1 C4 O4 94(3) . . . . ? C5 Fe1 C4 O4 -7(3) . . . . ? C2 Fe1 C4 O4 -96(4) . . . . ? C11 Fe1 C4 O4 -174(3) . . . . ? Fe2 Fe1 C4 O4 -120(3) . . . . ? C3 Fe1 C5 O5 36(10) . . . . ? C4 Fe1 C5 O5 136(10) . . . . ? C2 Fe1 C5 O5 -56(10) . . . . ? C11 Fe1 C5 O5 -104(10) . . . . ? Fe2 Fe1 C5 O5 -108(10) . . . . ? C7 Fe2 C6 O6 -75(4) . . . . ? C12 Fe2 C6 O6 58(4) . . . . ? C2 Fe2 C6 O6 87(4) . . . . ? C13 Fe2 C6 O6 89(4) . . . . ? C11 Fe2 C6 O6 20(4) . . . . ? Te1 Fe2 C6 O6 -167(4) . . . . ? Fe1 Fe2 C6 O6 -9(4) . . . . ? Fe3 Fe2 C6 O6 142(4) . . . . ? C6 Fe2 C7 O7 -31(3) . . . . ? C12 Fe2 C7 O7 -125(2) . . . . ? C2 Fe2 C7 O7 158(2) . . . . ? C13 Fe2 C7 O7 177(2) . . . . ? C11 Fe2 C7 O7 -130(3) . . . . ? Te1 Fe2 C7 O7 75(3) . . . . ? Fe1 Fe2 C7 O7 -176(3) . . . . ? Fe3 Fe2 C7 O7 43(3) . . . . ? C9 Fe3 C8 O8 49(5) . . . . ? C10 Fe3 C8 O8 -49(5) . . . . ? C14 Fe3 C8 O8 -92(5) . . . . ? Te1 Fe3 C8 O8 148(5) . . . . ? Fe2 Fe3 C8 O8 -157(5) . . . . ? C8 Fe3 C9 O9 -10(15) . . . . ? C10 Fe3 C9 O9 79(15) . . . . ? C14 Fe3 C9 O9 167(15) . . . . ? Te1 Fe3 C9 O9 -97(15) . . . . ? Fe2 Fe3 C9 O9 -129(14) . . . . ? C9 Fe3 C10 O10 -64(4) . . . . ? C8 Fe3 C10 O10 31(4) . . . . ? C14 Fe3 C10 O10 -153(4) . . . . ? Te1 Fe3 C10 O10 103(4) . . . . ? Fe2 Fe3 C10 O10 130(4) . . . . ? C3 Fe1 C11 C12 -87.7(3) . . . . ? C5 Fe1 C11 C12 53.2(7) . . . . ? C4 Fe1 C11 C12 172.9(3) . . . . ? C2 Fe1 C11 C12 4.6(2) . . . . ? Fe2 Fe1 C11 C12 58.0(2) . . . . ? C3 Fe1 C11 C15 88.2(3) . . . . ? C5 Fe1 C11 C15 -130.9(6) . . . . ? C4 Fe1 C11 C15 -11.1(3) . . . . ? C2 Fe1 C11 C15 -179.5(3) . . . . ? Fe2 Fe1 C11 C15 -126.0(3) . . . . ? C3 Fe1 C11 Fe2 -145.77(14) . . . . ? C5 Fe1 C11 Fe2 -4.8(7) . . . . ? C4 Fe1 C11 Fe2 114.89(13) . . . . ? C2 Fe1 C11 Fe2 -53.47(12) . . . . ? C6 Fe2 C11 C12 79.4(2) . . . . ? C7 Fe2 C11 C12 173.1(2) . . . . ? C2 Fe2 C11 C12 -75.4(2) . . . . ? C13 Fe2 C11 C12 -34.1(2) . . . . ? Te1 Fe2 C11 C12 -85.7(3) . . . . ? Fe1 Fe2 C11 C12 -123.5(2) . . . . ? Fe3 Fe2 C11 C12 -2.3(3) . . . . ? C6 Fe2 C11 C15 -29.7(3) . . . . ? C7 Fe2 C11 C15 64.0(3) . . . . ? C12 Fe2 C11 C15 -109.1(4) . . . . ? C2 Fe2 C11 C15 175.5(3) . . . . ? C13 Fe2 C11 C15 -143.2(3) . . . . ? Te1 Fe2 C11 C15 165.22(19) . . . . ? Fe1 Fe2 C11 C15 127.4(3) . . . . ? Fe3 Fe2 C11 C15 -111.4(3) . . . . ? C6 Fe2 C11 Fe1 -157.11(15) . . . . ? C7 Fe2 C11 Fe1 -63.45(16) . . . . ? C12 Fe2 C11 Fe1 123.5(2) . . . . ? C2 Fe2 C11 Fe1 48.10(12) . . . . ? C13 Fe2 C11 Fe1 89.39(15) . . . . ? Te1 Fe2 C11 Fe1 37.8(3) . . . . ? Fe3 Fe2 C11 Fe1 121.17(8) . . . . ? C15 C11 C12 C13 -178.9(3) . . . . ? Fe1 C11 C12 C13 -2.6(4) . . . . ? Fe2 C11 C12 C13 59.5(3) . . . . ? C15 C11 C12 Fe2 121.5(3) . . . . ? Fe1 C11 C12 Fe2 -62.08(18) . . . . ? C6 Fe2 C12 C13 131.4(2) . . . . ? C7 Fe2 C12 C13 -133.8(2) . . . . ? C2 Fe2 C12 C13 -35.0(2) . . . . ? C11 Fe2 C12 C13 -124.4(3) . . . . ? Te1 Fe2 C12 C13 19.1(3) . . . . ? Fe1 Fe2 C12 C13 -83.69(19) . . . . ? Fe3 Fe2 C12 C13 53.67(18) . . . . ? C6 Fe2 C12 C11 -104.2(2) . . . . ? C7 Fe2 C12 C11 -9.4(3) . . . . ? C2 Fe2 C12 C11 89.4(2) . . . . ? C13 Fe2 C12 C11 124.4(3) . . . . ? Te1 Fe2 C12 C11 143.44(18) . . . . ? Fe1 Fe2 C12 C11 40.68(19) . . . . ? Fe3 Fe2 C12 C11 178.0(2) . . . . ? C11 C12 C13 C2 -2.0(4) . . . . ? Fe2 C12 C13 C2 58.1(3) . . . . ? C11 C12 C13 C14 -176.1(4) . . . . ? Fe2 C12 C13 C14 -116.0(5) . . . . ? C11 C12 C13 Fe2 -60.2(3) . . . . ? O2 C2 C13 C12 179.1(3) . . . . ? Fe1 C2 C13 C12 6.3(4) . . . . ? Fe2 C2 C13 C12 -57.7(3) . . . . ? O2 C2 C13 C14 -5.1(4) . . . . ? Fe1 C2 C13 C14 -177.9(2) . . . . ? Fe2 C2 C13 C14 118.2(3) . . . . ? O2 C2 C13 Fe2 -123.3(3) . . . . ? Fe1 C2 C13 Fe2 64.0(2) . . . . ? C6 Fe2 C13 C12 -56.0(2) . . . . ? C7 Fe2 C13 C12 93.0(4) . . . . ? C2 Fe2 C13 C12 122.8(3) . . . . ? C11 Fe2 C13 C12 34.1(2) . . . . ? Te1 Fe2 C13 C12 -166.07(18) . . . . ? Fe1 Fe2 C13 C12 85.75(19) . . . . ? Fe3 Fe2 C13 C12 -116.5(2) . . . . ? C6 Fe2 C13 C2 -178.8(2) . . . . ? C7 Fe2 C13 C2 -29.8(4) . . . . ? C12 Fe2 C13 C2 -122.8(3) . . . . ? C11 Fe2 C13 C2 -88.7(2) . . . . ? Te1 Fe2 C13 C2 71.13(19) . . . . ? Fe1 Fe2 C13 C2 -37.06(18) . . . . ? Fe3 Fe2 C13 C2 120.7(2) . . . . ? C6 Fe2 C13 C14 79.6(3) . . . . ? C7 Fe2 C13 C14 -131.4(3) . . . . ? C12 Fe2 C13 C14 135.6(4) . . . . ? C2 Fe2 C13 C14 -101.6(4) . . . . ? C11 Fe2 C13 C14 169.7(4) . . . . ? Te1 Fe2 C13 C14 -30.4(3) . . . . ? Fe1 Fe2 C13 C14 -138.6(3) . . . . ? Fe3 Fe2 C13 C14 19.1(3) . . . . ? C12 C13 C14 C1 -178.8(4) . . . . ? C2 C13 C14 C1 7.1(4) . . . . ? Fe2 C13 C14 C1 85.8(3) . . . . ? C12 C13 C14 C25 -47.5(6) . . . . ? C2 C13 C14 C25 138.3(3) . . . . ? Fe2 C13 C14 C25 -142.9(3) . . . . ? C12 C13 C14 Fe3 73.5(5) . . . . ? C2 C13 C14 Fe3 -100.6(3) . . . . ? Fe2 C13 C14 Fe3 -21.9(3) . . . . ? O1 C1 C14 C13 173.8(4) . . . . ? O2 C1 C14 C13 -6.7(4) . . . . ? O1 C1 C14 C25 39.0(6) . . . . ? O2 C1 C14 C25 -141.6(3) . . . . ? O1 C1 C14 Fe3 -91.2(4) . . . . ? O2 C1 C14 Fe3 88.3(3) . . . . ? C9 Fe3 C14 C13 167.6(3) . . . . ? C8 Fe3 C14 C13 -51.4(16) . . . . ? C10 Fe3 C14 C13 -94.4(2) . . . . ? Te1 Fe3 C14 C13 68.8(2) . . . . ? Fe2 Fe3 C14 C13 14.4(2) . . . . ? C9 Fe3 C14 C1 63.7(3) . . . . ? C8 Fe3 C14 C1 -155.2(15) . . . . ? C10 Fe3 C14 C1 161.7(2) . . . . ? Te1 Fe3 C14 C1 -35.0(2) . . . . ? Fe2 Fe3 C14 C1 -89.4(2) . . . . ? C9 Fe3 C14 C25 -66.4(3) . . . . ? C8 Fe3 C14 C25 74.6(16) . . . . ? C10 Fe3 C14 C25 31.6(3) . . . . ? Te1 Fe3 C14 C25 -165.1(3) . . . . ? Fe2 Fe3 C14 C25 140.5(3) . . . . ? C12 C11 C15 C16 155.0(3) . . . . ? Fe1 C11 C15 C16 -20.8(5) . . . . ? Fe2 C11 C15 C16 -122.1(3) . . . . ? C12 C11 C15 C19 -21.1(5) . . . . ? Fe1 C11 C15 C19 163.1(3) . . . . ? Fe2 C11 C15 C19 61.7(5) . . . . ? C12 C11 C15 Fe4 65.3(4) . . . . ? Fe1 C11 C15 Fe4 -110.5(3) . . . . ? Fe2 C11 C15 Fe4 148.2(2) . . . . ? C23 Fe4 C15 C16 171.1(3) . . . . ? C24 Fe4 C15 C16 -151.3(3) . . . . ? C19 Fe4 C15 C16 117.4(3) . . . . ? C20 Fe4 C15 C16 -107.4(3) . . . . ? C18 Fe4 C15 C16 79.9(2) . . . . ? C22 Fe4 C15 C16 -31.3(18) . . . . ? C17 Fe4 C15 C16 36.5(2) . . . . ? C21 Fe4 C15 C16 -68.0(3) . . . . ? C23 Fe4 C15 C19 53.7(4) . . . . ? C24 Fe4 C15 C19 91.3(3) . . . . ? C20 Fe4 C15 C19 135.2(3) . . . . ? C18 Fe4 C15 C19 -37.5(2) . . . . ? C22 Fe4 C15 C19 -148.7(17) . . . . ? C16 Fe4 C15 C19 -117.4(3) . . . . ? C17 Fe4 C15 C19 -80.9(2) . . . . ? C21 Fe4 C15 C19 174.6(3) . . . . ? C23 Fe4 C15 C11 -65.2(5) . . . . ? C24 Fe4 C15 C11 -27.7(4) . . . . ? C19 Fe4 C15 C11 -119.0(4) . . . . ? C20 Fe4 C15 C11 16.2(4) . . . . ? C18 Fe4 C15 C11 -156.5(3) . . . . ? C22 Fe4 C15 C11 92.4(18) . . . . ? C16 Fe4 C15 C11 123.6(4) . . . . ? C17 Fe4 C15 C11 160.1(3) . . . . ? C21 Fe4 C15 C11 55.6(4) . . . . ? C19 C15 C16 C17 0.1(4) . . . . ? C11 C15 C16 C17 -176.6(3) . . . . ? Fe4 C15 C16 C17 -59.0(3) . . . . ? C19 C15 C16 Fe4 59.1(2) . . . . ? C11 C15 C16 Fe4 -117.6(4) . . . . ? C23 Fe4 C16 C17 -20.6(13) . . . . ? C24 Fe4 C16 C17 174.7(3) . . . . ? C19 Fe4 C16 C17 81.6(2) . . . . ? C20 Fe4 C16 C17 -147.2(3) . . . . ? C18 Fe4 C16 C17 37.8(2) . . . . ? C22 Fe4 C16 C17 -63.7(3) . . . . ? C21 Fe4 C16 C17 -103.2(3) . . . . ? C15 Fe4 C16 C17 120.6(3) . . . . ? C23 Fe4 C16 C15 -141.2(12) . . . . ? C24 Fe4 C16 C15 54.1(4) . . . . ? C19 Fe4 C16 C15 -39.1(2) . . . . ? C20 Fe4 C16 C15 92.2(3) . . . . ? C18 Fe4 C16 C15 -82.9(2) . . . . ? C22 Fe4 C16 C15 175.6(3) . . . . ? C17 Fe4 C16 C15 -120.6(3) . . . . ? C21 Fe4 C16 C15 136.1(3) . . . . ? C15 C16 C17 C18 -0.7(4) . . . . ? Fe4 C16 C17 C18 -59.6(3) . . . . ? C15 C16 C17 Fe4 58.9(2) . . . . ? C23 Fe4 C17 C16 176.2(2) . . . . ? C24 Fe4 C17 C16 -160.3(11) . . . . ? C19 Fe4 C17 C16 -81.7(2) . . . . ? C20 Fe4 C17 C16 60.5(4) . . . . ? C18 Fe4 C17 C16 -118.9(3) . . . . ? C22 Fe4 C17 C16 136.9(2) . . . . ? C21 Fe4 C17 C16 95.0(3) . . . . ? C15 Fe4 C17 C16 -37.2(2) . . . . ? C23 Fe4 C17 C18 -64.9(3) . . . . ? C24 Fe4 C17 C18 -41.4(12) . . . . ? C19 Fe4 C17 C18 37.2(2) . . . . ? C20 Fe4 C17 C18 179.4(3) . . . . ? C22 Fe4 C17 C18 -104.2(3) . . . . ? C16 Fe4 C17 C18 118.9(3) . . . . ? C21 Fe4 C17 C18 -146.1(3) . . . . ? C15 Fe4 C17 C18 81.7(2) . . . . ? C16 C17 C18 C19 0.9(4) . . . . ? Fe4 C17 C18 C19 -58.8(3) . . . . ? C16 C17 C18 Fe4 59.7(3) . . . . ? C23 Fe4 C18 C17 135.1(3) . . . . ? C24 Fe4 C18 C17 172.4(3) . . . . ? C19 Fe4 C18 C17 -120.1(3) . . . . ? C20 Fe4 C18 C17 -177.2(15) . . . . ? C22 Fe4 C18 C17 92.0(3) . . . . ? C16 Fe4 C18 C17 -37.6(2) . . . . ? C21 Fe4 C18 C17 59.4(4) . . . . ? C15 Fe4 C18 C17 -81.8(2) . . . . ? C23 Fe4 C18 C19 -104.8(3) . . . . ? C24 Fe4 C18 C19 -67.5(3) . . . . ? C20 Fe4 C18 C19 -57.1(16) . . . . ? C22 Fe4 C18 C19 -147.9(2) . . . . ? C16 Fe4 C18 C19 82.4(2) . . . . ? C17 Fe4 C18 C19 120.1(3) . . . . ? C21 Fe4 C18 C19 179.5(3) . . . . ? C15 Fe4 C18 C19 38.2(2) . . . . ? C17 C18 C19 C15 -0.9(4) . . . . ? Fe4 C18 C19 C15 -60.0(3) . . . . ? C17 C18 C19 Fe4 59.1(3) . . . . ? C16 C15 C19 C18 0.5(4) . . . . ? C11 C15 C19 C18 177.3(3) . . . . ? Fe4 C15 C19 C18 60.0(3) . . . . ? C16 C15 C19 Fe4 -59.6(2) . . . . ? C11 C15 C19 Fe4 117.3(3) . . . . ? C23 Fe4 C19 C18 91.0(3) . . . . ? C24 Fe4 C19 C18 134.2(3) . . . . ? C20 Fe4 C19 C18 171.8(3) . . . . ? C22 Fe4 C19 C18 55.6(4) . . . . ? C16 Fe4 C19 C18 -80.4(2) . . . . ? C17 Fe4 C19 C18 -37.1(2) . . . . ? C21 Fe4 C19 C18 -176(2) . . . . ? C15 Fe4 C19 C18 -119.1(3) . . . . ? C23 Fe4 C19 C15 -149.9(3) . . . . ? C24 Fe4 C19 C15 -106.7(3) . . . . ? C20 Fe4 C19 C15 -69.1(3) . . . . ? C18 Fe4 C19 C15 119.1(3) . . . . ? C22 Fe4 C19 C15 174.7(3) . . . . ? C16 Fe4 C19 C15 38.7(2) . . . . ? C17 Fe4 C19 C15 82.0(2) . . . . ? C21 Fe4 C19 C15 -57(2) . . . . ? C23 Fe4 C20 C24 37.8(3) . . . . ? C19 Fe4 C20 C24 -62.9(4) . . . . ? C18 Fe4 C20 C24 -11.8(18) . . . . ? C22 Fe4 C20 C24 81.9(3) . . . . ? C16 Fe4 C20 C24 -149.3(3) . . . . ? C17 Fe4 C20 C24 171.5(3) . . . . ? C21 Fe4 C20 C24 118.6(4) . . . . ? C15 Fe4 C20 C24 -104.5(3) . . . . ? C23 Fe4 C20 C21 -80.8(3) . . . . ? C24 Fe4 C20 C21 -118.6(4) . . . . ? C19 Fe4 C20 C21 178.5(3) . . . . ? C18 Fe4 C20 C21 -130.4(15) . . . . ? C22 Fe4 C20 C21 -36.6(3) . . . . ? C16 Fe4 C20 C21 92.1(3) . . . . ? C17 Fe4 C20 C21 52.9(5) . . . . ? C15 Fe4 C20 C21 136.9(3) . . . . ? C24 C20 C21 C22 0.2(5) . . . . ? Fe4 C20 C21 C22 59.8(3) . . . . ? C24 C20 C21 Fe4 -59.6(3) . . . . ? C23 Fe4 C21 C22 -37.9(3) . . . . ? C24 Fe4 C21 C22 -81.7(3) . . . . ? C19 Fe4 C21 C22 -133(2) . . . . ? C20 Fe4 C21 C22 -119.5(4) . . . . ? C18 Fe4 C21 C22 51.6(4) . . . . ? C16 Fe4 C21 C22 133.4(3) . . . . ? C17 Fe4 C21 C22 89.5(3) . . . . ? C15 Fe4 C21 C22 174.2(3) . . . . ? C23 Fe4 C21 C20 81.6(3) . . . . ? C24 Fe4 C21 C20 37.9(3) . . . . ? C19 Fe4 C21 C20 -13(2) . . . . ? C18 Fe4 C21 C20 171.1(3) . . . . ? C22 Fe4 C21 C20 119.5(4) . . . . ? C16 Fe4 C21 C20 -107.1(3) . . . . ? C17 Fe4 C21 C20 -150.9(3) . . . . ? C15 Fe4 C21 C20 -66.2(4) . . . . ? C20 C21 C22 C23 -0.6(5) . . . . ? Fe4 C21 C22 C23 58.8(3) . . . . ? C20 C21 C22 Fe4 -59.3(3) . . . . ? C23 Fe4 C22 C21 119.4(4) . . . . ? C24 Fe4 C22 C21 81.3(3) . . . . ? C19 Fe4 C22 C21 174.4(3) . . . . ? C20 Fe4 C22 C21 37.5(3) . . . . ? C18 Fe4 C22 C21 -149.9(3) . . . . ? C16 Fe4 C22 C21 -69.1(4) . . . . ? C17 Fe4 C22 C21 -106.8(3) . . . . ? C15 Fe4 C22 C21 -41.0(19) . . . . ? C24 Fe4 C22 C23 -38.1(3) . . . . ? C19 Fe4 C22 C23 55.1(5) . . . . ? C20 Fe4 C22 C23 -81.8(3) . . . . ? C18 Fe4 C22 C23 90.7(3) . . . . ? C16 Fe4 C22 C23 171.5(3) . . . . ? C17 Fe4 C22 C23 133.8(3) . . . . ? C21 Fe4 C22 C23 -119.4(4) . . . . ? C15 Fe4 C22 C23 -160.4(16) . . . . ? C21 C22 C23 C24 0.7(5) . . . . ? Fe4 C22 C23 C24 60.6(3) . . . . ? C21 C22 C23 Fe4 -59.9(3) . . . . ? C19 Fe4 C23 C24 93.8(3) . . . . ? C20 Fe4 C23 C24 -37.8(3) . . . . ? C18 Fe4 C23 C24 136.8(3) . . . . ? C22 Fe4 C23 C24 -118.0(4) . . . . ? C16 Fe4 C23 C24 -167.4(11) . . . . ? C17 Fe4 C23 C24 174.8(3) . . . . ? C21 Fe4 C23 C24 -81.4(3) . . . . ? C15 Fe4 C23 C24 58.4(5) . . . . ? C24 Fe4 C23 C22 118.0(4) . . . . ? C19 Fe4 C23 C22 -148.2(3) . . . . ? C20 Fe4 C23 C22 80.3(3) . . . . ? C18 Fe4 C23 C22 -105.2(3) . . . . ? C16 Fe4 C23 C22 -49.3(13) . . . . ? C17 Fe4 C23 C22 -67.2(4) . . . . ? C21 Fe4 C23 C22 36.6(3) . . . . ? C15 Fe4 C23 C22 176.4(3) . . . . ? C22 C23 C24 C20 -0.6(5) . . . . ? Fe4 C23 C24 C20 60.3(3) . . . . ? C22 C23 C24 Fe4 -60.9(3) . . . . ? C21 C20 C24 C23 0.3(5) . . . . ? Fe4 C20 C24 C23 -59.9(3) . . . . ? C21 C20 C24 Fe4 60.2(3) . . . . ? C19 Fe4 C24 C23 -102.7(3) . . . . ? C20 Fe4 C24 C23 118.8(4) . . . . ? C18 Fe4 C24 C23 -63.1(4) . . . . ? C22 Fe4 C24 C23 38.4(3) . . . . ? C16 Fe4 C24 C23 176.7(3) . . . . ? C17 Fe4 C24 C23 -27.3(13) . . . . ? C21 Fe4 C24 C23 81.0(3) . . . . ? C15 Fe4 C24 C23 -147.3(3) . . . . ? C23 Fe4 C24 C20 -118.8(4) . . . . ? C19 Fe4 C24 C20 138.5(3) . . . . ? C18 Fe4 C24 C20 178.1(3) . . . . ? C22 Fe4 C24 C20 -80.3(3) . . . . ? C16 Fe4 C24 C20 57.9(4) . . . . ? C17 Fe4 C24 C20 -146.0(11) . . . . ? C21 Fe4 C24 C20 -37.8(3) . . . . ? C15 Fe4 C24 C20 94.0(3) . . . . ? C13 C14 C25 C26 21.3(6) . . . . ? C1 C14 C25 C26 147.1(4) . . . . ? Fe3 C14 C25 C26 -86.9(4) . . . . ? C13 C14 C25 C29 -156.9(4) . . . . ? C1 C14 C25 C29 -31.1(5) . . . . ? Fe3 C14 C25 C29 94.8(4) . . . . ? C13 C14 C25 Fe5 -67.6(5) . . . . ? C1 C14 C25 Fe5 58.2(4) . . . . ? Fe3 C14 C25 Fe5 -175.8(2) . . . . ? C32 Fe5 C25 C26 -77.6(3) . . . . ? C27 Fe5 C25 C26 38.0(2) . . . . ? C31 Fe5 C25 C26 -118.2(2) . . . . ? C33 Fe5 C25 C26 -48.9(6) . . . . ? C28 Fe5 C25 C26 80.6(3) . . . . ? C34 Fe5 C25 C26 169.8(4) . . . . ? C29 Fe5 C25 C26 118.6(3) . . . . ? C30 Fe5 C25 C26 -159.6(2) . . . . ? C26 Fe5 C25 C29 -118.6(3) . . . . ? C32 Fe5 C25 C29 163.8(3) . . . . ? C27 Fe5 C25 C29 -80.6(3) . . . . ? C31 Fe5 C25 C29 123.2(3) . . . . ? C33 Fe5 C25 C29 -167.5(5) . . . . ? C28 Fe5 C25 C29 -37.9(3) . . . . ? C34 Fe5 C25 C29 51.2(5) . . . . ? C30 Fe5 C25 C29 81.8(3) . . . . ? C26 Fe5 C25 C14 120.8(4) . . . . ? C32 Fe5 C25 C14 43.2(4) . . . . ? C27 Fe5 C25 C14 158.8(4) . . . . ? C31 Fe5 C25 C14 2.6(4) . . . . ? C33 Fe5 C25 C14 71.9(7) . . . . ? C28 Fe5 C25 C14 -158.6(4) . . . . ? C34 Fe5 C25 C14 -69.4(5) . . . . ? C29 Fe5 C25 C14 -120.6(5) . . . . ? C30 Fe5 C25 C14 -38.8(4) . . . . ? C29 C25 C26 C27 0.0(4) . . . . ? C14 C25 C26 C27 -178.5(3) . . . . ? Fe5 C25 C26 C27 -59.6(3) . . . . ? C29 C25 C26 Fe5 59.7(3) . . . . ? C14 C25 C26 Fe5 -118.8(4) . . . . ? C32 Fe5 C26 C25 121.3(2) . . . . ? C27 Fe5 C26 C25 -119.2(4) . . . . ? C31 Fe5 C26 C25 79.7(3) . . . . ? C33 Fe5 C26 C25 162.5(2) . . . . ? C28 Fe5 C26 C25 -82.4(3) . . . . ? C34 Fe5 C26 C25 -166.7(5) . . . . ? C29 Fe5 C26 C25 -38.4(2) . . . . ? C30 Fe5 C26 C25 47.5(5) . . . . ? C32 Fe5 C26 C27 -119.5(3) . . . . ? C25 Fe5 C26 C27 119.2(4) . . . . ? C31 Fe5 C26 C27 -161.1(3) . . . . ? C33 Fe5 C26 C27 -78.3(3) . . . . ? C28 Fe5 C26 C27 36.8(3) . . . . ? C34 Fe5 C26 C27 -47.5(7) . . . . ? C29 Fe5 C26 C27 80.8(3) . . . . ? C30 Fe5 C26 C27 166.7(4) . . . . ? C25 C26 C27 C28 -0.1(5) . . . . ? Fe5 C26 C27 C28 -59.8(3) . . . . ? C25 C26 C27 Fe5 59.7(3) . . . . ? C26 Fe5 C27 C28 119.4(4) . . . . ? C32 Fe5 C27 C28 -161.3(3) . . . . ? C25 Fe5 C27 C28 81.7(3) . . . . ? C31 Fe5 C27 C28 164.7(4) . . . . ? C33 Fe5 C27 C28 -118.5(3) . . . . ? C34 Fe5 C27 C28 -76.8(4) . . . . ? C29 Fe5 C27 C28 37.3(2) . . . . ? C30 Fe5 C27 C28 -43.5(7) . . . . ? C32 Fe5 C27 C26 79.3(3) . . . . ? C25 Fe5 C27 C26 -37.7(2) . . . . ? C31 Fe5 C27 C26 45.4(5) . . . . ? C33 Fe5 C27 C26 122.1(3) . . . . ? C28 Fe5 C27 C26 -119.4(4) . . . . ? C34 Fe5 C27 C26 163.8(3) . . . . ? C29 Fe5 C27 C26 -82.0(3) . . . . ? C30 Fe5 C27 C26 -162.9(6) . . . . ? C26 C27 C28 C29 0.1(5) . . . . ? Fe5 C27 C28 C29 -58.9(3) . . . . ? C26 C27 C28 Fe5 59.0(3) . . . . ? C26 Fe5 C28 C27 -38.2(2) . . . . ? C32 Fe5 C28 C27 44.6(6) . . . . ? C25 Fe5 C28 C27 -82.1(3) . . . . ? C31 Fe5 C28 C27 -161.0(5) . . . . ? C33 Fe5 C28 C27 80.5(3) . . . . ? C34 Fe5 C28 C27 122.9(3) . . . . ? C29 Fe5 C28 C27 -120.4(4) . . . . ? C30 Fe5 C28 C27 164.4(3) . . . . ? C26 Fe5 C28 C29 82.3(3) . . . . ? C32 Fe5 C28 C29 165.0(5) . . . . ? C25 Fe5 C28 C29 38.3(3) . . . . ? C27 Fe5 C28 C29 120.4(4) . . . . ? C31 Fe5 C28 C29 -40.5(7) . . . . ? C33 Fe5 C28 C29 -159.1(3) . . . . ? C34 Fe5 C28 C29 -116.6(3) . . . . ? C30 Fe5 C28 C29 -75.2(3) . . . . ? C27 C28 C29 C25 -0.1(5) . . . . ? Fe5 C28 C29 C25 -59.1(3) . . . . ? C27 C28 C29 Fe5 59.0(3) . . . . ? C26 C25 C29 C28 0.0(4) . . . . ? C14 C25 C29 C28 178.5(3) . . . . ? Fe5 C25 C29 C28 59.4(3) . . . . ? C26 C25 C29 Fe5 -59.3(3) . . . . ? C14 C25 C29 Fe5 119.2(4) . . . . ? C26 Fe5 C29 C28 -80.7(3) . . . . ? C32 Fe5 C29 C28 -162.7(6) . . . . ? C25 Fe5 C29 C28 -118.7(4) . . . . ? C27 Fe5 C29 C28 -36.3(3) . . . . ? C31 Fe5 C29 C28 165.7(3) . . . . ? C33 Fe5 C29 C28 50.8(6) . . . . ? C34 Fe5 C29 C28 82.8(3) . . . . ? C30 Fe5 C29 C28 124.5(3) . . . . ? C26 Fe5 C29 C25 38.0(2) . . . . ? C32 Fe5 C29 C25 -44.0(7) . . . . ? C27 Fe5 C29 C25 82.3(3) . . . . ? C31 Fe5 C29 C25 -75.7(3) . . . . ? C33 Fe5 C29 C25 169.5(5) . . . . ? C28 Fe5 C29 C25 118.7(4) . . . . ? C34 Fe5 C29 C25 -158.5(3) . . . . ? C30 Fe5 C29 C25 -116.9(3) . . . . ? C26 Fe5 C30 C34 164.4(4) . . . . ? C32 Fe5 C30 C34 81.9(3) . . . . ? C25 Fe5 C30 C34 -161.5(3) . . . . ? C27 Fe5 C30 C34 -44.1(7) . . . . ? C31 Fe5 C30 C34 119.2(4) . . . . ? C33 Fe5 C30 C34 37.8(3) . . . . ? C28 Fe5 C30 C34 -76.9(4) . . . . ? C29 Fe5 C30 C34 -118.3(3) . . . . ? C26 Fe5 C30 C31 45.2(6) . . . . ? C32 Fe5 C30 C31 -37.3(3) . . . . ? C25 Fe5 C30 C31 79.2(3) . . . . ? C27 Fe5 C30 C31 -163.4(5) . . . . ? C33 Fe5 C30 C31 -81.4(3) . . . . ? C28 Fe5 C30 C31 163.9(3) . . . . ? C34 Fe5 C30 C31 -119.2(4) . . . . ? C29 Fe5 C30 C31 122.4(3) . . . . ? C34 C30 C31 C32 0.3(5) . . . . ? Fe5 C30 C31 C32 59.6(3) . . . . ? C34 C30 C31 Fe5 -59.3(3) . . . . ? C26 Fe5 C31 C32 80.3(3) . . . . ? C25 Fe5 C31 C32 122.4(3) . . . . ? C27 Fe5 C31 C32 47.2(5) . . . . ? C33 Fe5 C31 C32 -38.3(3) . . . . ? C28 Fe5 C31 C32 -165.0(5) . . . . ? C34 Fe5 C31 C32 -82.0(3) . . . . ? C29 Fe5 C31 C32 164.1(3) . . . . ? C30 Fe5 C31 C32 -119.3(4) . . . . ? C26 Fe5 C31 C30 -160.4(3) . . . . ? C32 Fe5 C31 C30 119.3(4) . . . . ? C25 Fe5 C31 C30 -118.3(3) . . . . ? C27 Fe5 C31 C30 166.5(4) . . . . ? C33 Fe5 C31 C30 81.0(3) . . . . ? C28 Fe5 C31 C30 -45.7(6) . . . . ? C34 Fe5 C31 C30 37.4(3) . . . . ? C29 Fe5 C31 C30 -76.6(3) . . . . ? C30 C31 C32 C33 0.2(5) . . . . ? Fe5 C31 C32 C33 60.3(3) . . . . ? C30 C31 C32 Fe5 -60.1(3) . . . . ? C26 Fe5 C32 C31 -117.6(3) . . . . ? C25 Fe5 C32 C31 -75.7(3) . . . . ? C27 Fe5 C32 C31 -160.2(3) . . . . ? C33 Fe5 C32 C31 118.3(5) . . . . ? C28 Fe5 C32 C31 167.8(4) . . . . ? C34 Fe5 C32 C31 80.8(3) . . . . ? C29 Fe5 C32 C31 -42.5(7) . . . . ? C30 Fe5 C32 C31 37.5(3) . . . . ? C26 Fe5 C32 C33 124.1(3) . . . . ? C25 Fe5 C32 C33 166.0(3) . . . . ? C27 Fe5 C32 C33 81.5(4) . . . . ? C31 Fe5 C32 C33 -118.3(5) . . . . ? C28 Fe5 C32 C33 49.5(7) . . . . ? C34 Fe5 C32 C33 -37.5(3) . . . . ? C29 Fe5 C32 C33 -160.8(6) . . . . ? C30 Fe5 C32 C33 -80.8(3) . . . . ? C31 C32 C33 C34 -0.7(5) . . . . ? Fe5 C32 C33 C34 59.8(3) . . . . ? C31 C32 C33 Fe5 -60.4(3) . . . . ? C26 Fe5 C33 C34 165.8(3) . . . . ? C32 Fe5 C33 C34 -119.1(4) . . . . ? C25 Fe5 C33 C34 -157.2(5) . . . . ? C27 Fe5 C33 C34 122.9(3) . . . . ? C31 Fe5 C33 C34 -81.3(3) . . . . ? C28 Fe5 C33 C34 81.3(4) . . . . ? C29 Fe5 C33 C34 44.4(6) . . . . ? C30 Fe5 C33 C34 -37.7(3) . . . . ? C26 Fe5 C33 C32 -75.1(3) . . . . ? C25 Fe5 C33 C32 -38.1(7) . . . . ? C27 Fe5 C33 C32 -117.9(3) . . . . ? C31 Fe5 C33 C32 37.8(3) . . . . ? C28 Fe5 C33 C32 -159.6(3) . . . . ? C34 Fe5 C33 C32 119.1(4) . . . . ? C29 Fe5 C33 C32 163.5(5) . . . . ? C30 Fe5 C33 C32 81.5(3) . . . . ? C31 C30 C34 C33 -0.7(5) . . . . ? Fe5 C30 C34 C33 -59.8(3) . . . . ? C31 C30 C34 Fe5 59.1(3) . . . . ? C32 C33 C34 C30 0.8(5) . . . . ? Fe5 C33 C34 C30 60.2(3) . . . . ? C32 C33 C34 Fe5 -59.4(3) . . . . ? C26 Fe5 C34 C30 -159.3(5) . . . . ? C32 Fe5 C34 C30 -80.9(3) . . . . ? C25 Fe5 C34 C30 42.8(6) . . . . ? C27 Fe5 C34 C30 164.3(3) . . . . ? C31 Fe5 C34 C30 -37.5(3) . . . . ? C33 Fe5 C34 C30 -118.7(4) . . . . ? C28 Fe5 C34 C30 123.2(3) . . . . ? C29 Fe5 C34 C30 79.9(3) . . . . ? C26 Fe5 C34 C33 -40.5(7) . . . . ? C32 Fe5 C34 C33 37.8(3) . . . . ? C25 Fe5 C34 C33 161.5(4) . . . . ? C27 Fe5 C34 C33 -77.0(3) . . . . ? C31 Fe5 C34 C33 81.2(3) . . . . ? C28 Fe5 C34 C33 -118.1(3) . . . . ? C29 Fe5 C34 C33 -161.4(3) . . . . ? C30 Fe5 C34 C33 118.7(4) . . . . ? C36 Fe6 C35 C39 -119.1(3) . . . . ? C41 Fe6 C35 C39 162.5(3) . . . . ? C40 Fe6 C35 C39 120.3(3) . . . . ? C42 Fe6 C35 C39 -160.4(5) . . . . ? C43 Fe6 C35 C39 40.6(6) . . . . ? C44 Fe6 C35 C39 77.4(3) . . . . ? C37 Fe6 C35 C39 -81.2(3) . . . . ? C38 Fe6 C35 C39 -37.8(2) . . . . ? C41 Fe6 C35 C36 -78.5(3) . . . . ? C40 Fe6 C35 C36 -120.7(3) . . . . ? C39 Fe6 C35 C36 119.1(3) . . . . ? C42 Fe6 C35 C36 -41.4(6) . . . . ? C43 Fe6 C35 C36 159.6(5) . . . . ? C44 Fe6 C35 C36 -163.5(3) . . . . ? C37 Fe6 C35 C36 37.8(3) . . . . ? C38 Fe6 C35 C36 81.2(3) . . . . ? C36 Fe6 C35 Te1 115.4(4) . . . . ? C41 Fe6 C35 Te1 37.0(4) . . . . ? C40 Fe6 C35 Te1 -5.2(3) . . . . ? C39 Fe6 C35 Te1 -125.5(3) . . . . ? C42 Fe6 C35 Te1 74.1(6) . . . . ? C43 Fe6 C35 Te1 -84.9(6) . . . . ? C44 Fe6 C35 Te1 -48.1(4) . . . . ? C37 Fe6 C35 Te1 153.3(3) . . . . ? C38 Fe6 C35 Te1 -163.3(3) . . . . ? Fe2 Te1 C35 C39 15.0(4) . . . . ? Fe3 Te1 C35 C39 83.3(4) . . . . ? Fe2 Te1 C35 C36 -165.4(3) . . . . ? Fe3 Te1 C35 C36 -97.1(3) . . . . ? Fe2 Te1 C35 Fe6 107.9(2) . . . . ? Fe3 Te1 C35 Fe6 176.18(19) . . . . ? C39 C35 C36 C37 0.1(5) . . . . ? Fe6 C35 C36 C37 -60.1(3) . . . . ? Te1 C35 C36 C37 -179.6(3) . . . . ? C39 C35 C36 Fe6 60.2(3) . . . . ? Te1 C35 C36 Fe6 -119.5(3) . . . . ? C35 Fe6 C36 C37 118.4(4) . . . . ? C41 Fe6 C36 C37 -119.8(3) . . . . ? C40 Fe6 C36 C37 -161.3(3) . . . . ? C39 Fe6 C36 C37 80.6(3) . . . . ? C42 Fe6 C36 C37 -77.0(4) . . . . ? C43 Fe6 C36 C37 -42.2(7) . . . . ? C44 Fe6 C36 C37 164.3(6) . . . . ? C38 Fe6 C36 C37 37.0(3) . . . . ? C41 Fe6 C36 C35 121.8(3) . . . . ? C40 Fe6 C36 C35 80.3(4) . . . . ? C39 Fe6 C36 C35 -37.8(2) . . . . ? C42 Fe6 C36 C35 164.5(3) . . . . ? C43 Fe6 C36 C35 -160.6(5) . . . . ? C44 Fe6 C36 C35 45.9(8) . . . . ? C37 Fe6 C36 C35 -118.4(4) . . . . ? C38 Fe6 C36 C35 -81.4(3) . . . . ? C35 C36 C37 C38 -0.1(5) . . . . ? Fe6 C36 C37 C38 -59.1(3) . . . . ? C35 C36 C37 Fe6 59.0(3) . . . . ? C35 Fe6 C37 C38 81.3(3) . . . . ? C36 Fe6 C37 C38 120.0(4) . . . . ? C41 Fe6 C37 C38 -160.4(3) . . . . ? C40 Fe6 C37 C38 169.8(5) . . . . ? C39 Fe6 C37 C38 37.2(2) . . . . ? C42 Fe6 C37 C38 -119.1(3) . . . . ? C43 Fe6 C37 C38 -77.4(3) . . . . ? C44 Fe6 C37 C38 -46.6(7) . . . . ? C35 Fe6 C37 C36 -38.7(3) . . . . ? C41 Fe6 C37 C36 79.5(4) . . . . ? C40 Fe6 C37 C36 49.8(7) . . . . ? C39 Fe6 C37 C36 -82.8(3) . . . . ? C42 Fe6 C37 C36 120.9(3) . . . . ? C43 Fe6 C37 C36 162.5(3) . . . . ? C44 Fe6 C37 C36 -166.6(5) . . . . ? C38 Fe6 C37 C36 -120.0(4) . . . . ? C36 C37 C38 C39 0.0(5) . . . . ? Fe6 C37 C38 C39 -58.6(3) . . . . ? C36 C37 C38 Fe6 58.6(3) . . . . ? C35 Fe6 C38 C37 -82.0(3) . . . . ? C36 Fe6 C38 C37 -37.3(2) . . . . ? C41 Fe6 C38 C37 48.4(7) . . . . ? C40 Fe6 C38 C37 -170.0(5) . . . . ? C39 Fe6 C38 C37 -120.2(4) . . . . ? C42 Fe6 C38 C37 78.4(3) . . . . ? C43 Fe6 C38 C37 119.8(3) . . . . ? C44 Fe6 C38 C37 160.8(3) . . . . ? C35 Fe6 C38 C39 38.2(2) . . . . ? C36 Fe6 C38 C39 82.9(3) . . . . ? C41 Fe6 C38 C39 168.5(5) . . . . ? C40 Fe6 C38 C39 -49.8(6) . . . . ? C42 Fe6 C38 C39 -161.4(3) . . . . ? C43 Fe6 C38 C39 -120.0(3) . . . . ? C44 Fe6 C38 C39 -79.1(3) . . . . ? C37 Fe6 C38 C39 120.2(4) . . . . ? C37 C38 C39 C35 0.0(5) . . . . ? Fe6 C38 C39 C35 -58.9(3) . . . . ? C37 C38 C39 Fe6 58.9(3) . . . . ? C36 C35 C39 C38 0.0(5) . . . . ? Fe6 C35 C39 C38 59.9(3) . . . . ? Te1 C35 C39 C38 179.6(3) . . . . ? C36 C35 C39 Fe6 -59.9(3) . . . . ? Te1 C35 C39 Fe6 119.7(3) . . . . ? C35 Fe6 C39 C38 -118.7(3) . . . . ? C36 Fe6 C39 C38 -80.5(3) . . . . ? C41 Fe6 C39 C38 -167.0(6) . . . . ? C40 Fe6 C39 C38 161.0(3) . . . . ? C42 Fe6 C39 C38 44.3(6) . . . . ? C43 Fe6 C39 C38 77.4(3) . . . . ? C44 Fe6 C39 C38 119.5(3) . . . . ? C37 Fe6 C39 C38 -36.9(3) . . . . ? C36 Fe6 C39 C35 38.2(2) . . . . ? C41 Fe6 C39 C35 -48.3(7) . . . . ? C40 Fe6 C39 C35 -80.3(3) . . . . ? C42 Fe6 C39 C35 163.0(5) . . . . ? C43 Fe6 C39 C35 -163.9(2) . . . . ? C44 Fe6 C39 C35 -121.8(3) . . . . ? C37 Fe6 C39 C35 81.8(2) . . . . ? C38 Fe6 C39 C35 118.7(3) . . . . ? C35 Fe6 C40 C41 121.0(3) . . . . ? C36 Fe6 C40 C41 77.2(4) . . . . ? C39 Fe6 C40 C41 164.2(3) . . . . ? C42 Fe6 C40 C41 -37.9(3) . . . . ? C43 Fe6 C40 C41 -81.7(4) . . . . ? C44 Fe6 C40 C41 -119.4(5) . . . . ? C37 Fe6 C40 C41 40.1(7) . . . . ? C38 Fe6 C40 C41 -158.8(5) . . . . ? C35 Fe6 C40 C44 -119.6(3) . . . . ? C36 Fe6 C40 C44 -163.4(3) . . . . ? C41 Fe6 C40 C44 119.4(5) . . . . ? C39 Fe6 C40 C44 -76.4(4) . . . . ? C42 Fe6 C40 C44 81.5(4) . . . . ? C43 Fe6 C40 C44 37.7(3) . . . . ? C37 Fe6 C40 C44 159.5(5) . . . . ? C38 Fe6 C40 C44 -39.4(7) . . . . ? C44 C40 C41 C42 -0.1(6) . . . . ? Fe6 C40 C41 C42 59.6(4) . . . . ? C44 C40 C41 Fe6 -59.7(4) . . . . ? C35 Fe6 C41 C40 -79.2(4) . . . . ? C36 Fe6 C41 C40 -122.3(4) . . . . ? C39 Fe6 C41 C40 -42.7(8) . . . . ? C42 Fe6 C41 C40 119.2(5) . . . . ? C43 Fe6 C41 C40 81.4(4) . . . . ? C44 Fe6 C41 C40 37.6(3) . . . . ? C37 Fe6 C41 C40 -164.6(3) . . . . ? C38 Fe6 C41 C40 160.2(5) . . . . ? C35 Fe6 C41 C42 161.7(3) . . . . ? C36 Fe6 C41 C42 118.6(3) . . . . ? C40 Fe6 C41 C42 -119.2(5) . . . . ? C39 Fe6 C41 C42 -161.9(5) . . . . ? C43 Fe6 C41 C42 -37.8(3) . . . . ? C44 Fe6 C41 C42 -81.5(4) . . . . ? C37 Fe6 C41 C42 76.3(4) . . . . ? C38 Fe6 C41 C42 41.1(8) . . . . ? C40 C41 C42 C43 0.0(6) . . . . ? Fe6 C41 C42 C43 59.8(4) . . . . ? C40 C41 C42 Fe6 -59.7(4) . . . . ? C35 Fe6 C42 C43 -168.4(5) . . . . ? C36 Fe6 C42 C43 160.4(3) . . . . ? C41 Fe6 C42 C43 -118.9(5) . . . . ? C40 Fe6 C42 C43 -81.5(4) . . . . ? C39 Fe6 C42 C43 45.7(6) . . . . ? C44 Fe6 C42 C43 -37.7(3) . . . . ? C37 Fe6 C42 C43 119.1(3) . . . . ? C38 Fe6 C42 C43 77.8(4) . . . . ? C35 Fe6 C42 C41 -49.5(7) . . . . ? C36 Fe6 C42 C41 -80.7(4) . . . . ? C40 Fe6 C42 C41 37.4(4) . . . . ? C39 Fe6 C42 C41 164.7(4) . . . . ? C43 Fe6 C42 C41 118.9(5) . . . . ? C44 Fe6 C42 C41 81.2(4) . . . . ? C37 Fe6 C42 C41 -122.0(4) . . . . ? C38 Fe6 C42 C41 -163.3(3) . . . . ? C41 C42 C43 C44 0.1(6) . . . . ? Fe6 C42 C43 C44 59.5(3) . . . . ? C41 C42 C43 Fe6 -59.4(4) . . . . ? C35 Fe6 C43 C42 169.2(4) . . . . ? C36 Fe6 C43 C42 -47.9(7) . . . . ? C41 Fe6 C43 C42 37.9(3) . . . . ? C40 Fe6 C43 C42 81.3(4) . . . . ? C39 Fe6 C43 C42 -160.8(3) . . . . ? C44 Fe6 C43 C42 119.0(5) . . . . ? C37 Fe6 C43 C42 -78.6(4) . . . . ? C38 Fe6 C43 C42 -119.6(3) . . . . ? C35 Fe6 C43 C44 50.1(7) . . . . ? C36 Fe6 C43 C44 -166.9(5) . . . . ? C41 Fe6 C43 C44 -81.1(4) . . . . ? C40 Fe6 C43 C44 -37.7(4) . . . . ? C39 Fe6 C43 C44 80.1(4) . . . . ? C42 Fe6 C43 C44 -119.0(5) . . . . ? C37 Fe6 C43 C44 162.4(4) . . . . ? C38 Fe6 C43 C44 121.4(4) . . . . ? C41 C40 C44 C43 0.2(6) . . . . ? Fe6 C40 C44 C43 -59.4(3) . . . . ? C41 C40 C44 Fe6 59.6(4) . . . . ? C42 C43 C44 C40 -0.2(5) . . . . ? Fe6 C43 C44 C40 59.2(3) . . . . ? C42 C43 C44 Fe6 -59.3(3) . . . . ? C35 Fe6 C44 C40 80.5(4) . . . . ? C36 Fe6 C44 C40 45.7(8) . . . . ? C41 Fe6 C44 C40 -37.3(3) . . . . ? C39 Fe6 C44 C40 122.7(3) . . . . ? C42 Fe6 C44 C40 -81.4(4) . . . . ? C43 Fe6 C44 C40 -119.1(5) . . . . ? C37 Fe6 C44 C40 -161.6(5) . . . . ? C38 Fe6 C44 C40 164.7(3) . . . . ? C35 Fe6 C44 C43 -160.4(3) . . . . ? C36 Fe6 C44 C43 164.8(6) . . . . ? C41 Fe6 C44 C43 81.8(4) . . . . ? C40 Fe6 C44 C43 119.1(5) . . . . ? C39 Fe6 C44 C43 -118.2(3) . . . . ? C42 Fe6 C44 C43 37.7(3) . . . . ? C37 Fe6 C44 C43 -42.5(7) . . . . ? C38 Fe6 C44 C43 -76.2(4) . . . . ? C46 O12 C45 O11 -175.5(3) . . . . ? C46 O12 C45 C58 4.8(4) . . . . ? C45 O12 C46 C57 0.3(4) . . . . ? C45 O12 C46 Fe7 173.9(3) . . . . ? C45 O12 C46 Fe8 -77.7(3) . . . . ? C47 Fe7 C46 O12 -89.6(3) . . . . ? C49 Fe7 C46 O12 12.7(3) . . . . ? C48 Fe7 C46 O12 101.3(8) . . . . ? C55 Fe7 C46 O12 -177.3(3) . . . . ? Fe8 Fe7 C46 O12 129.2(4) . . . . ? C47 Fe7 C46 C57 83.3(3) . . . . ? C49 Fe7 C46 C57 -174.4(3) . . . . ? C48 Fe7 C46 C57 -85.8(8) . . . . ? C55 Fe7 C46 C57 -4.4(3) . . . . ? Fe8 Fe7 C46 C57 -57.9(3) . . . . ? C47 Fe7 C46 Fe8 141.18(16) . . . . ? C49 Fe7 C46 Fe8 -116.53(15) . . . . ? C48 Fe7 C46 Fe8 -27.9(8) . . . . ? C55 Fe7 C46 Fe8 53.49(12) . . . . ? C50 Fe8 C46 O12 -103.5(3) . . . . ? C51 Fe8 C46 O12 95.8(4) . . . . ? C56 Fe8 C46 O12 134.4(3) . . . . ? C57 Fe8 C46 O12 98.6(3) . . . . ? C55 Fe8 C46 O12 176.3(3) . . . . ? Te2 Fe8 C46 O12 -11.5(3) . . . . ? Fe7 Fe8 C46 O12 -132.9(4) . . . . ? Fe9 Fe8 C46 O12 46.3(3) . . . . ? C50 Fe8 C46 C57 157.9(2) . . . . ? C51 Fe8 C46 C57 -2.9(4) . . . . ? C56 Fe8 C46 C57 35.7(2) . . . . ? C55 Fe8 C46 C57 77.7(2) . . . . ? Te2 Fe8 C46 C57 -110.14(19) . . . . ? Fe7 Fe8 C46 C57 128.5(2) . . . . ? Fe9 Fe8 C46 C57 -52.31(19) . . . . ? C50 Fe8 C46 Fe7 29.4(2) . . . . ? C51 Fe8 C46 Fe7 -131.4(3) . . . . ? C56 Fe8 C46 Fe7 -92.74(14) . . . . ? C57 Fe8 C46 Fe7 -128.5(2) . . . . ? C55 Fe8 C46 Fe7 -50.83(13) . . . . ? Te2 Fe8 C46 Fe7 121.37(10) . . . . ? Fe9 Fe8 C46 Fe7 179.20(10) . . . . ? C49 Fe7 C47 O13 -141(4) . . . . ? C48 Fe7 C47 O13 127(4) . . . . ? C46 Fe7 C47 O13 -50(4) . . . . ? C55 Fe7 C47 O13 30(4) . . . . ? Fe8 Fe7 C47 O13 -6(4) . . . . ? C47 Fe7 C48 O14 98(4) . . . . ? C49 Fe7 C48 O14 -4(4) . . . . ? C46 Fe7 C48 O14 -93(4) . . . . ? C55 Fe7 C48 O14 -172(4) . . . . ? Fe8 Fe7 C48 O14 -117(4) . . . . ? C47 Fe7 C49 O15 41(13) . . . . ? C48 Fe7 C49 O15 141(13) . . . . ? C46 Fe7 C49 O15 -53(13) . . . . ? C55 Fe7 C49 O15 -98(13) . . . . ? Fe8 Fe7 C49 O15 -105(13) . . . . ? C51 Fe8 C50 O17 -3(3) . . . . ? C56 Fe8 C50 O17 -93(3) . . . . ? C57 Fe8 C50 O17 -145(2) . . . . ? C55 Fe8 C50 O17 -105(3) . . . . ? C46 Fe8 C50 O17 -173(3) . . . . ? Te2 Fe8 C50 O17 104(3) . . . . ? Fe7 Fe8 C50 O17 -152(3) . . . . ? Fe9 Fe8 C50 O17 62(3) . . . . ? C50 Fe8 C51 O16 -48(3) . . . . ? C56 Fe8 C51 O16 80(3) . . . . ? C57 Fe8 C51 O16 113(3) . . . . ? C55 Fe8 C51 O16 42(3) . . . . ? C46 Fe8 C51 O16 115(3) . . . . ? Te2 Fe8 C51 O16 -144(3) . . . . ? Fe7 Fe8 C51 O16 17(3) . . . . ? Fe9 Fe8 C51 O16 167(3) . . . . ? C53 Fe9 C52 O18 62(7) . . . . ? C54 Fe9 C52 O18 -36(7) . . . . ? C58 Fe9 C52 O18 -77(8) . . . . ? Te2 Fe9 C52 O18 160(7) . . . . ? Fe8 Fe9 C52 O18 -145(7) . . . . ? C52 Fe9 C53 O19 152(100) . . . . ? C54 Fe9 C53 O19 -117(47) . . . . ? C58 Fe9 C53 O19 -31(47) . . . . ? Te2 Fe9 C53 O19 65(47) . . . . ? Fe8 Fe9 C53 O19 29(47) . . . . ? C53 Fe9 C54 O20 -54(4) . . . . ? C52 Fe9 C54 O20 43(4) . . . . ? C58 Fe9 C54 O20 -139(4) . . . . ? Te2 Fe9 C54 O20 119(4) . . . . ? Fe8 Fe9 C54 O20 144(4) . . . . ? C47 Fe7 C55 C56 -90.7(3) . . . . ? C49 Fe7 C55 C56 49.3(8) . . . . ? C48 Fe7 C55 C56 169.8(3) . . . . ? C46 Fe7 C55 C56 3.8(3) . . . . ? Fe8 Fe7 C55 C56 58.1(2) . . . . ? C47 Fe7 C55 C59 84.9(3) . . . . ? C49 Fe7 C55 C59 -135.1(6) . . . . ? C48 Fe7 C55 C59 -14.6(3) . . . . ? C46 Fe7 C55 C59 179.3(3) . . . . ? Fe8 Fe7 C55 C59 -126.3(4) . . . . ? C47 Fe7 C55 Fe8 -148.78(15) . . . . ? C49 Fe7 C55 Fe8 -8.8(7) . . . . ? C48 Fe7 C55 Fe8 111.74(14) . . . . ? C46 Fe7 C55 Fe8 -54.34(12) . . . . ? C50 Fe8 C55 C56 164.9(2) . . . . ? C51 Fe8 C55 C56 74.1(2) . . . . ? C57 Fe8 C55 C56 -35.0(2) . . . . ? C46 Fe8 C55 C56 -76.2(2) . . . . ? Te2 Fe8 C55 C56 -92.4(3) . . . . ? Fe7 Fe8 C55 C56 -124.1(2) . . . . ? Fe9 Fe8 C55 C56 -5.2(3) . . . . ? C50 Fe8 C55 C59 55.5(3) . . . . ? C51 Fe8 C55 C59 -35.3(3) . . . . ? C56 Fe8 C55 C59 -109.4(4) . . . . ? C57 Fe8 C55 C59 -144.4(4) . . . . ? C46 Fe8 C55 C59 174.4(3) . . . . ? Te2 Fe8 C55 C59 158.2(2) . . . . ? Fe7 Fe8 C55 C59 126.5(3) . . . . ? Fe9 Fe8 C55 C59 -114.6(3) . . . . ? C50 Fe8 C55 Fe7 -71.07(17) . . . . ? C51 Fe8 C55 Fe7 -161.80(15) . . . . ? C56 Fe8 C55 Fe7 124.1(2) . . . . ? C57 Fe8 C55 Fe7 89.09(15) . . . . ? C46 Fe8 C55 Fe7 47.82(12) . . . . ? Te2 Fe8 C55 Fe7 31.7(2) . . . . ? Fe9 Fe8 C55 Fe7 118.88(8) . . . . ? C59 C55 C56 C57 -178.7(3) . . . . ? Fe7 C55 C56 C57 -2.7(4) . . . . ? Fe8 C55 C56 C57 59.9(3) . . . . ? C59 C55 C56 Fe8 121.4(3) . . . . ? Fe7 C55 C56 Fe8 -62.56(19) . . . . ? C50 Fe8 C56 C57 -142.5(2) . . . . ? C51 Fe8 C56 C57 127.0(2) . . . . ? C55 Fe8 C56 C57 -123.2(3) . . . . ? C46 Fe8 C56 C57 -35.18(19) . . . . ? Te2 Fe8 C56 C57 14.9(3) . . . . ? Fe7 Fe8 C56 C57 -83.08(19) . . . . ? Fe9 Fe8 C56 C57 52.64(18) . . . . ? C50 Fe8 C56 C55 -19.3(3) . . . . ? C51 Fe8 C56 C55 -109.8(2) . . . . ? C57 Fe8 C56 C55 123.2(3) . . . . ? C46 Fe8 C56 C55 88.0(2) . . . . ? Te2 Fe8 C56 C55 138.10(18) . . . . ? Fe7 Fe8 C56 C55 40.08(19) . . . . ? Fe9 Fe8 C56 C55 175.8(2) . . . . ? O12 C46 C57 C56 178.4(3) . . . . ? Fe7 C46 C57 C56 4.0(4) . . . . ? Fe8 C46 C57 C56 -58.3(3) . . . . ? O12 C46 C57 C58 -5.5(4) . . . . ? Fe7 C46 C57 C58 -179.8(2) . . . . ? Fe8 C46 C57 C58 117.9(3) . . . . ? O12 C46 C57 Fe8 -123.3(3) . . . . ? Fe7 C46 C57 Fe8 62.3(2) . . . . ? C55 C56 C57 C46 -0.6(4) . . . . ? Fe8 C56 C57 C46 59.8(3) . . . . ? C55 C56 C57 C58 -175.1(4) . . . . ? Fe8 C56 C57 C58 -114.7(5) . . . . ? C55 C56 C57 Fe8 -60.4(3) . . . . ? C50 Fe8 C57 C46 -43.1(4) . . . . ? C51 Fe8 C57 C46 178.5(2) . . . . ? C56 Fe8 C57 C46 -122.0(3) . . . . ? C55 Fe8 C57 C46 -87.1(2) . . . . ? Te2 Fe8 C57 C46 68.75(19) . . . . ? Fe7 Fe8 C57 C46 -35.77(18) . . . . ? Fe9 Fe8 C57 C46 119.2(2) . . . . ? C50 Fe8 C57 C56 78.9(4) . . . . ? C51 Fe8 C57 C56 -59.5(2) . . . . ? C55 Fe8 C57 C56 34.9(2) . . . . ? C46 Fe8 C57 C56 122.0(3) . . . . ? Te2 Fe8 C57 C56 -169.22(18) . . . . ? Fe7 Fe8 C57 C56 86.26(18) . . . . ? Fe9 Fe8 C57 C56 -118.7(2) . . . . ? C50 Fe8 C57 C58 -145.7(4) . . . . ? C51 Fe8 C57 C58 75.9(3) . . . . ? C56 Fe8 C57 C58 135.4(4) . . . . ? C55 Fe8 C57 C58 170.3(4) . . . . ? C46 Fe8 C57 C58 -102.5(4) . . . . ? Te2 Fe8 C57 C58 -33.8(3) . . . . ? Fe7 Fe8 C57 C58 -138.3(3) . . . . ? Fe9 Fe8 C57 C58 16.7(3) . . . . ? C46 C57 C58 C69 138.8(3) . . . . ? C56 C57 C58 C69 -46.7(6) . . . . ? Fe8 C57 C58 C69 -140.8(3) . . . . ? C46 C57 C58 C45 7.9(4) . . . . ? C56 C57 C58 C45 -177.5(4) . . . . ? Fe8 C57 C58 C45 88.3(3) . . . . ? C46 C57 C58 Fe9 -99.4(3) . . . . ? C56 C57 C58 Fe9 75.1(5) . . . . ? Fe8 C57 C58 Fe9 -19.0(3) . . . . ? O11 C45 C58 C57 172.7(4) . . . . ? O12 C45 C58 C57 -7.7(4) . . . . ? O11 C45 C58 C69 38.7(6) . . . . ? O12 C45 C58 C69 -141.7(3) . . . . ? O11 C45 C58 Fe9 -91.7(4) . . . . ? O12 C45 C58 Fe9 87.9(3) . . . . ? C53 Fe9 C58 C57 165.5(3) . . . . ? C52 Fe9 C58 C57 -56(2) . . . . ? C54 Fe9 C58 C57 -96.3(2) . . . . ? Te2 Fe9 C58 C57 67.2(2) . . . . ? Fe8 Fe9 C58 C57 12.7(2) . . . . ? C53 Fe9 C58 C69 -68.7(3) . . . . ? C52 Fe9 C58 C69 70(2) . . . . ? C54 Fe9 C58 C69 29.5(3) . . . . ? Te2 Fe9 C58 C69 -167.1(3) . . . . ? Fe8 Fe9 C58 C69 138.4(3) . . . . ? C53 Fe9 C58 C45 61.5(2) . . . . ? C52 Fe9 C58 C45 -160(2) . . . . ? C54 Fe9 C58 C45 159.7(2) . . . . ? Te2 Fe9 C58 C45 -36.9(2) . . . . ? Fe8 Fe9 C58 C45 -91.4(2) . . . . ? C56 C55 C59 C63 -23.4(6) . . . . ? Fe7 C55 C59 C63 161.1(3) . . . . ? Fe8 C55 C59 C63 59.5(5) . . . . ? C56 C55 C59 C60 153.3(4) . . . . ? Fe7 C55 C59 C60 -22.1(6) . . . . ? Fe8 C55 C59 C60 -123.7(4) . . . . ? C56 C55 C59 Fe10 64.5(4) . . . . ? Fe7 C55 C59 Fe10 -111.0(3) . . . . ? Fe8 C55 C59 Fe10 147.5(2) . . . . ? C67 Fe10 C59 C63 80.9(4) . . . . ? C68 Fe10 C59 C63 124.3(3) . . . . ? C66 Fe10 C59 C63 44.7(7) . . . . ? C60 Fe10 C59 C63 -117.6(3) . . . . ? C64 Fe10 C59 C63 166.0(3) . . . . ? C65 Fe10 C59 C63 -160.2(8) . . . . ? C62 Fe10 C59 C63 -37.7(2) . . . . ? C61 Fe10 C59 C63 -81.0(3) . . . . ? C67 Fe10 C59 C60 -161.5(3) . . . . ? C68 Fe10 C59 C60 -118.1(3) . . . . ? C63 Fe10 C59 C60 117.6(3) . . . . ? C66 Fe10 C59 C60 162.4(6) . . . . ? C64 Fe10 C59 C60 -76.4(3) . . . . ? C65 Fe10 C59 C60 -42.6(9) . . . . ? C62 Fe10 C59 C60 80.0(3) . . . . ? C61 Fe10 C59 C60 36.6(2) . . . . ? C67 Fe10 C59 C55 -39.8(4) . . . . ? C68 Fe10 C59 C55 3.6(4) . . . . ? C63 Fe10 C59 C55 -120.6(4) . . . . ? C66 Fe10 C59 C55 -75.9(7) . . . . ? C60 Fe10 C59 C55 121.7(4) . . . . ? C64 Fe10 C59 C55 45.3(4) . . . . ? C65 Fe10 C59 C55 79.2(9) . . . . ? C62 Fe10 C59 C55 -158.3(3) . . . . ? C61 Fe10 C59 C55 158.4(4) . . . . ? C63 C59 C60 C61 -0.7(5) . . . . ? C55 C59 C60 C61 -178.0(4) . . . . ? Fe10 C59 C60 C61 -59.4(3) . . . . ? C63 C59 C60 Fe10 58.8(3) . . . . ? C55 C59 C60 Fe10 -118.6(4) . . . . ? C67 Fe10 C60 C61 167.4(5) . . . . ? C68 Fe10 C60 C61 -157.4(3) . . . . ? C63 Fe10 C60 C61 81.8(3) . . . . ? C66 Fe10 C60 C61 -37.7(8) . . . . ? C64 Fe10 C60 C61 -114.4(3) . . . . ? C65 Fe10 C60 C61 -73.3(4) . . . . ? C62 Fe10 C60 C61 37.6(2) . . . . ? C59 Fe10 C60 C61 120.4(4) . . . . ? C67 Fe10 C60 C59 47.0(6) . . . . ? C68 Fe10 C60 C59 82.2(3) . . . . ? C63 Fe10 C60 C59 -38.6(2) . . . . ? C66 Fe10 C60 C59 -158.1(6) . . . . ? C64 Fe10 C60 C59 125.2(3) . . . . ? C65 Fe10 C60 C59 166.3(3) . . . . ? C62 Fe10 C60 C59 -82.8(3) . . . . ? C61 Fe10 C60 C59 -120.4(4) . . . . ? C59 C60 C61 C62 -0.2(5) . . . . ? Fe10 C60 C61 C62 -59.4(3) . . . . ? C59 C60 C61 Fe10 59.2(3) . . . . ? C67 Fe10 C61 C60 -166.3(5) . . . . ? C68 Fe10 C61 C60 53.3(6) . . . . ? C63 Fe10 C61 C60 -81.7(3) . . . . ? C66 Fe10 C61 C60 165.9(3) . . . . ? C64 Fe10 C61 C60 84.6(3) . . . . ? C65 Fe10 C61 C60 125.5(3) . . . . ? C62 Fe10 C61 C60 -119.3(4) . . . . ? C59 Fe10 C61 C60 -37.6(2) . . . . ? C67 Fe10 C61 C62 -47.0(6) . . . . ? C68 Fe10 C61 C62 172.5(5) . . . . ? C63 Fe10 C61 C62 37.6(3) . . . . ? C66 Fe10 C61 C62 -74.9(3) . . . . ? C60 Fe10 C61 C62 119.3(4) . . . . ? C64 Fe10 C61 C62 -156.1(3) . . . . ? C65 Fe10 C61 C62 -115.3(3) . . . . ? C59 Fe10 C61 C62 81.7(3) . . . . ? C60 C61 C62 C63 0.9(5) . . . . ? Fe10 C61 C62 C63 -58.3(3) . . . . ? C60 C61 C62 Fe10 59.2(3) . . . . ? C67 Fe10 C62 C61 162.6(3) . . . . ? C68 Fe10 C62 C61 -169.7(7) . . . . ? C63 Fe10 C62 C61 -119.8(4) . . . . ? C66 Fe10 C62 C61 122.9(3) . . . . ? C60 Fe10 C62 C61 -37.5(3) . . . . ? C64 Fe10 C62 C61 52.0(6) . . . . ? C65 Fe10 C62 C61 82.0(3) . . . . ? C59 Fe10 C62 C61 -82.1(3) . . . . ? C67 Fe10 C62 C63 -77.6(4) . . . . ? C68 Fe10 C62 C63 -49.9(9) . . . . ? C66 Fe10 C62 C63 -117.3(3) . . . . ? C60 Fe10 C62 C63 82.3(3) . . . . ? C64 Fe10 C62 C63 171.8(4) . . . . ? C65 Fe10 C62 C63 -158.2(3) . . . . ? C61 Fe10 C62 C63 119.8(4) . . . . ? C59 Fe10 C62 C63 37.7(2) . . . . ? C61 C62 C63 C59 -1.4(5) . . . . ? Fe10 C62 C63 C59 -60.3(3) . . . . ? C61 C62 C63 Fe10 59.0(3) . . . . ? C60 C59 C63 C62 1.2(5) . . . . ? C55 C59 C63 C62 178.6(4) . . . . ? Fe10 C59 C63 C62 60.2(3) . . . . ? C60 C59 C63 Fe10 -58.9(3) . . . . ? C55 C59 C63 Fe10 118.4(4) . . . . ? C67 Fe10 C63 C62 122.2(3) . . . . ? C68 Fe10 C63 C62 163.7(3) . . . . ? C66 Fe10 C63 C62 80.0(4) . . . . ? C60 Fe10 C63 C62 -80.5(3) . . . . ? C64 Fe10 C63 C62 -166.2(7) . . . . ? C65 Fe10 C63 C62 47.9(6) . . . . ? C61 Fe10 C63 C62 -37.1(3) . . . . ? C59 Fe10 C63 C62 -119.5(3) . . . . ? C67 Fe10 C63 C59 -118.4(3) . . . . ? C68 Fe10 C63 C59 -76.8(3) . . . . ? C66 Fe10 C63 C59 -160.6(3) . . . . ? C60 Fe10 C63 C59 39.0(2) . . . . ? C64 Fe10 C63 C59 -46.7(8) . . . . ? C65 Fe10 C63 C59 167.3(4) . . . . ? C62 Fe10 C63 C59 119.5(3) . . . . ? C61 Fe10 C63 C59 82.3(2) . . . . ? C67 Fe10 C64 C65 -80.2(4) . . . . ? C68 Fe10 C64 C65 -119.2(5) . . . . ? C63 Fe10 C64 C65 -157.3(6) . . . . ? C66 Fe10 C64 C65 -36.7(3) . . . . ? C60 Fe10 C64 C65 122.7(3) . . . . ? C62 Fe10 C64 C65 43.3(6) . . . . ? C61 Fe10 C64 C65 79.6(4) . . . . ? C59 Fe10 C64 C65 165.6(3) . . . . ? C67 Fe10 C64 C68 39.0(4) . . . . ? C63 Fe10 C64 C68 -38.1(9) . . . . ? C66 Fe10 C64 C68 82.5(4) . . . . ? C60 Fe10 C64 C68 -118.1(4) . . . . ? C65 Fe10 C64 C68 119.2(5) . . . . ? C62 Fe10 C64 C68 162.5(5) . . . . ? C61 Fe10 C64 C68 -161.2(4) . . . . ? C59 Fe10 C64 C68 -75.2(4) . . . . ? C68 C64 C65 C66 0.0(7) . . . . ? Fe10 C64 C65 C66 59.0(4) . . . . ? C68 C64 C65 Fe10 -59.0(4) . . . . ? C67 Fe10 C65 C64 82.4(4) . . . . ? C68 Fe10 C65 C64 37.9(4) . . . . ? C63 Fe10 C65 C64 166.6(4) . . . . ? C66 Fe10 C65 C64 120.4(6) . . . . ? C60 Fe10 C65 C64 -77.2(4) . . . . ? C62 Fe10 C65 C64 -159.6(3) . . . . ? C61 Fe10 C65 C64 -117.6(4) . . . . ? C59 Fe10 C65 C64 -43.9(10) . . . . ? C67 Fe10 C65 C66 -38.0(4) . . . . ? C68 Fe10 C65 C66 -82.5(4) . . . . ? C63 Fe10 C65 C66 46.2(7) . . . . ? C60 Fe10 C65 C66 162.4(4) . . . . ? C64 Fe10 C65 C66 -120.4(6) . . . . ? C62 Fe10 C65 C66 79.9(5) . . . . ? C61 Fe10 C65 C66 122.0(4) . . . . ? C59 Fe10 C65 C66 -164.3(7) . . . . ? C64 C65 C66 C67 0.5(7) . . . . ? Fe10 C65 C66 C67 59.7(4) . . . . ? C64 C65 C66 Fe10 -59.3(4) . . . . ? C68 Fe10 C66 C67 -37.8(4) . . . . ? C63 Fe10 C66 C67 83.1(4) . . . . ? C60 Fe10 C66 C67 -165.9(6) . . . . ? C64 Fe10 C66 C67 -81.7(4) . . . . ? C65 Fe10 C66 C67 -118.2(6) . . . . ? C62 Fe10 C66 C67 125.3(4) . . . . ? C61 Fe10 C66 C67 165.8(4) . . . . ? C59 Fe10 C66 C67 51.0(8) . . . . ? C67 Fe10 C66 C65 118.2(6) . . . . ? C68 Fe10 C66 C65 80.5(4) . . . . ? C63 Fe10 C66 C65 -158.6(4) . . . . ? C60 Fe10 C66 C65 -47.7(9) . . . . ? C64 Fe10 C66 C65 36.5(4) . . . . ? C62 Fe10 C66 C65 -116.5(4) . . . . ? C61 Fe10 C66 C65 -75.9(5) . . . . ? C59 Fe10 C66 C65 169.2(5) . . . . ? C65 C66 C67 C68 -0.7(7) . . . . ? Fe10 C66 C67 C68 59.8(4) . . . . ? C65 C66 C67 Fe10 -60.5(4) . . . . ? C68 Fe10 C67 C66 119.5(5) . . . . ? C63 Fe10 C67 C66 -114.9(4) . . . . ? C60 Fe10 C67 C66 167.3(5) . . . . ? C64 Fe10 C67 C66 80.8(4) . . . . ? C65 Fe10 C67 C66 37.8(4) . . . . ? C62 Fe10 C67 C66 -72.6(4) . . . . ? C61 Fe10 C67 C66 -37.4(7) . . . . ? C59 Fe10 C67 C66 -157.9(3) . . . . ? C63 Fe10 C67 C68 125.6(3) . . . . ? C66 Fe10 C67 C68 -119.5(5) . . . . ? C60 Fe10 C67 C68 47.8(7) . . . . ? C64 Fe10 C67 C68 -38.7(4) . . . . ? C65 Fe10 C67 C68 -81.7(4) . . . . ? C62 Fe10 C67 C68 167.9(3) . . . . ? C61 Fe10 C67 C68 -156.9(5) . . . . ? C59 Fe10 C67 C68 82.6(4) . . . . ? C65 C64 C68 C67 -0.4(6) . . . . ? Fe10 C64 C68 C67 -60.2(4) . . . . ? C65 C64 C68 Fe10 59.8(4) . . . . ? C66 C67 C68 C64 0.7(6) . . . . ? Fe10 C67 C68 C64 61.0(4) . . . . ? C66 C67 C68 Fe10 -60.3(4) . . . . ? C67 Fe10 C68 C64 -117.2(5) . . . . ? C63 Fe10 C68 C64 168.3(3) . . . . ? C66 Fe10 C68 C64 -80.1(4) . . . . ? C60 Fe10 C68 C64 81.7(4) . . . . ? C65 Fe10 C68 C64 -37.0(3) . . . . ? C62 Fe10 C68 C64 -153.0(7) . . . . ? C61 Fe10 C68 C64 43.7(7) . . . . ? C59 Fe10 C68 C64 125.7(3) . . . . ? C63 Fe10 C68 C67 -74.6(4) . . . . ? C66 Fe10 C68 C67 37.1(3) . . . . ? C60 Fe10 C68 C67 -161.1(3) . . . . ? C64 Fe10 C68 C67 117.2(5) . . . . ? C65 Fe10 C68 C67 80.2(4) . . . . ? C62 Fe10 C68 C67 -35.9(9) . . . . ? C61 Fe10 C68 C67 160.8(4) . . . . ? C59 Fe10 C68 C67 -117.2(3) . . . . ? C57 C58 C69 C70 16.5(6) . . . . ? C45 C58 C69 C70 141.8(4) . . . . ? Fe9 C58 C69 C70 -92.5(4) . . . . ? C57 C58 C69 C73 -160.4(4) . . . . ? C45 C58 C69 C73 -35.2(5) . . . . ? Fe9 C58 C69 C73 90.6(4) . . . . ? C57 C58 C69 Fe11 -72.3(5) . . . . ? C45 C58 C69 Fe11 53.0(4) . . . . ? Fe9 C58 C69 Fe11 178.73(18) . . . . ? C78 Fe11 C69 C70 168.9(4) . . . . ? C73 Fe11 C69 C70 118.6(3) . . . . ? C74 Fe11 C69 C70 -159.6(3) . . . . ? C71 Fe11 C69 C70 37.5(2) . . . . ? C77 Fe11 C69 C70 -46.9(6) . . . . ? C76 Fe11 C69 C70 -77.0(3) . . . . ? C75 Fe11 C69 C70 -117.6(3) . . . . ? C72 Fe11 C69 C70 80.7(2) . . . . ? C78 Fe11 C69 C73 50.3(5) . . . . ? C74 Fe11 C69 C73 81.7(3) . . . . ? C70 Fe11 C69 C73 -118.6(3) . . . . ? C71 Fe11 C69 C73 -81.1(3) . . . . ? C77 Fe11 C69 C73 -165.5(5) . . . . ? C76 Fe11 C69 C73 164.4(3) . . . . ? C75 Fe11 C69 C73 123.8(3) . . . . ? C72 Fe11 C69 C73 -38.0(3) . . . . ? C78 Fe11 C69 C58 -70.1(6) . . . . ? C73 Fe11 C69 C58 -120.3(4) . . . . ? C74 Fe11 C69 C58 -38.6(4) . . . . ? C70 Fe11 C69 C58 121.0(4) . . . . ? C71 Fe11 C69 C58 158.5(4) . . . . ? C77 Fe11 C69 C58 74.1(7) . . . . ? C76 Fe11 C69 C58 44.1(4) . . . . ? C75 Fe11 C69 C58 3.4(4) . . . . ? C72 Fe11 C69 C58 -158.3(4) . . . . ? C73 C69 C70 C71 0.4(4) . . . . ? C58 C69 C70 C71 -177.0(4) . . . . ? Fe11 C69 C70 C71 -59.2(3) . . . . ? C73 C69 C70 Fe11 59.6(3) . . . . ? C58 C69 C70 Fe11 -117.9(4) . . . . ? C69 Fe11 C70 C71 119.4(3) . . . . ? C78 Fe11 C70 C71 -46.2(7) . . . . ? C73 Fe11 C70 C71 81.0(2) . . . . ? C74 Fe11 C70 C71 166.5(5) . . . . ? C77 Fe11 C70 C71 -77.0(3) . . . . ? C76 Fe11 C70 C71 -118.2(3) . . . . ? C75 Fe11 C70 C71 -160.0(3) . . . . ? C72 Fe11 C70 C71 37.0(2) . . . . ? C78 Fe11 C70 C69 -165.6(6) . . . . ? C73 Fe11 C70 C69 -38.4(2) . . . . ? C74 Fe11 C70 C69 47.2(5) . . . . ? C71 Fe11 C70 C69 -119.4(3) . . . . ? C77 Fe11 C70 C69 163.6(2) . . . . ? C76 Fe11 C70 C69 122.5(2) . . . . ? C75 Fe11 C70 C69 80.6(3) . . . . ? C72 Fe11 C70 C69 -82.4(2) . . . . ? C69 C70 C71 C72 -0.7(5) . . . . ? Fe11 C70 C71 C72 -59.6(3) . . . . ? C69 C70 C71 Fe11 58.8(3) . . . . ? C69 Fe11 C71 C72 82.0(3) . . . . ? C78 Fe11 C71 C72 -76.2(3) . . . . ? C73 Fe11 C71 C72 37.4(2) . . . . ? C74 Fe11 C71 C72 -42.0(7) . . . . ? C70 Fe11 C71 C72 119.9(3) . . . . ? C77 Fe11 C71 C72 -117.4(3) . . . . ? C76 Fe11 C71 C72 -159.9(3) . . . . ? C75 Fe11 C71 C72 166.5(4) . . . . ? C69 Fe11 C71 C70 -37.9(2) . . . . ? C78 Fe11 C71 C70 163.9(3) . . . . ? C73 Fe11 C71 C70 -82.5(2) . . . . ? C74 Fe11 C71 C70 -161.9(6) . . . . ? C77 Fe11 C71 C70 122.7(3) . . . . ? C76 Fe11 C71 C70 80.3(3) . . . . ? C75 Fe11 C71 C70 46.6(5) . . . . ? C72 Fe11 C71 C70 -119.9(3) . . . . ? C70 C71 C72 C73 0.8(5) . . . . ? Fe11 C71 C72 C73 -58.4(3) . . . . ? C70 C71 C72 Fe11 59.2(3) . . . . ? C69 Fe11 C72 C71 -81.7(3) . . . . ? C78 Fe11 C72 C71 123.5(3) . . . . ? C73 Fe11 C72 C71 -120.2(4) . . . . ? C74 Fe11 C72 C71 165.4(3) . . . . ? C70 Fe11 C72 C71 -37.4(2) . . . . ? C77 Fe11 C72 C71 81.1(3) . . . . ? C76 Fe11 C72 C71 46.9(6) . . . . ? C75 Fe11 C72 C71 -161.9(5) . . . . ? C69 Fe11 C72 C73 38.5(3) . . . . ? C78 Fe11 C72 C73 -116.4(3) . . . . ? C74 Fe11 C72 C73 -74.4(3) . . . . ? C70 Fe11 C72 C73 82.8(3) . . . . ? C71 Fe11 C72 C73 120.2(4) . . . . ? C77 Fe11 C72 C73 -158.7(3) . . . . ? C76 Fe11 C72 C73 167.0(4) . . . . ? C75 Fe11 C72 C73 -41.8(7) . . . . ? C71 C72 C73 C69 -0.6(5) . . . . ? Fe11 C72 C73 C69 -59.2(3) . . . . ? C71 C72 C73 Fe11 58.7(3) . . . . ? C70 C69 C73 C72 0.1(4) . . . . ? C58 C69 C73 C72 177.5(4) . . . . ? Fe11 C69 C73 C72 59.8(3) . . . . ? C70 C69 C73 Fe11 -59.7(3) . . . . ? C58 C69 C73 Fe11 117.7(4) . . . . ? C69 Fe11 C73 C72 -118.6(4) . . . . ? C78 Fe11 C73 C72 82.6(3) . . . . ? C74 Fe11 C73 C72 124.8(3) . . . . ? C70 Fe11 C73 C72 -80.5(3) . . . . ? C71 Fe11 C73 C72 -36.8(3) . . . . ? C77 Fe11 C73 C72 50.1(6) . . . . ? C76 Fe11 C73 C72 -163.4(6) . . . . ? C75 Fe11 C73 C72 165.7(3) . . . . ? C78 Fe11 C73 C69 -158.8(3) . . . . ? C74 Fe11 C73 C69 -116.5(3) . . . . ? C70 Fe11 C73 C69 38.1(2) . . . . ? C71 Fe11 C73 C69 81.8(3) . . . . ? C77 Fe11 C73 C69 168.7(5) . . . . ? C76 Fe11 C73 C69 -44.7(7) . . . . ? C75 Fe11 C73 C69 -75.7(3) . . . . ? C72 Fe11 C73 C69 118.6(4) . . . . ? C69 Fe11 C74 C75 80.9(3) . . . . ? C78 Fe11 C74 C75 -118.0(5) . . . . ? C73 Fe11 C74 C75 124.1(3) . . . . ? C70 Fe11 C74 C75 47.0(6) . . . . ? C71 Fe11 C74 C75 -162.7(5) . . . . ? C77 Fe11 C74 C75 -80.8(3) . . . . ? C76 Fe11 C74 C75 -37.1(3) . . . . ? C72 Fe11 C74 C75 165.3(3) . . . . ? C69 Fe11 C74 C78 -161.1(3) . . . . ? C73 Fe11 C74 C78 -117.9(3) . . . . ? C70 Fe11 C74 C78 165.0(4) . . . . ? C71 Fe11 C74 C78 -44.7(8) . . . . ? C77 Fe11 C74 C78 37.2(3) . . . . ? C76 Fe11 C74 C78 80.9(3) . . . . ? C75 Fe11 C74 C78 118.0(5) . . . . ? C72 Fe11 C74 C78 -76.7(4) . . . . ? C78 C74 C75 C76 -0.6(5) . . . . ? Fe11 C74 C75 C76 59.2(3) . . . . ? C78 C74 C75 Fe11 -59.9(3) . . . . ? C69 Fe11 C75 C76 123.3(3) . . . . ? C78 Fe11 C75 C76 -81.4(3) . . . . ? C73 Fe11 C75 C76 165.4(3) . . . . ? C74 Fe11 C75 C76 -119.8(4) . . . . ? C70 Fe11 C75 C76 80.6(3) . . . . ? C71 Fe11 C75 C76 47.1(6) . . . . ? C77 Fe11 C75 C76 -37.8(3) . . . . ? C72 Fe11 C75 C76 -162.5(5) . . . . ? C69 Fe11 C75 C74 -116.8(3) . . . . ? C78 Fe11 C75 C74 38.4(3) . . . . ? C73 Fe11 C75 C74 -74.7(3) . . . . ? C70 Fe11 C75 C74 -159.6(3) . . . . ? C71 Fe11 C75 C74 167.0(4) . . . . ? C77 Fe11 C75 C74 82.1(3) . . . . ? C76 Fe11 C75 C74 119.8(4) . . . . ? C72 Fe11 C75 C74 -42.7(7) . . . . ? C74 C75 C76 C77 0.6(5) . . . . ? Fe11 C75 C76 C77 59.5(3) . . . . ? C74 C75 C76 Fe11 -59.0(3) . . . . ? C69 Fe11 C76 C75 -75.2(4) . . . . ? C78 Fe11 C76 C75 81.4(3) . . . . ? C73 Fe11 C76 C75 -40.9(8) . . . . ? C74 Fe11 C76 C75 37.3(3) . . . . ? C70 Fe11 C76 C75 -117.4(3) . . . . ? C71 Fe11 C76 C75 -159.7(3) . . . . ? C77 Fe11 C76 C75 119.0(5) . . . . ? C72 Fe11 C76 C75 166.9(4) . . . . ? C69 Fe11 C76 C77 165.8(3) . . . . ? C78 Fe11 C76 C77 -37.6(3) . . . . ? C73 Fe11 C76 C77 -159.9(6) . . . . ? C74 Fe11 C76 C77 -81.7(3) . . . . ? C70 Fe11 C76 C77 123.6(3) . . . . ? C71 Fe11 C76 C77 81.3(4) . . . . ? C75 Fe11 C76 C77 -119.0(5) . . . . ? C72 Fe11 C76 C77 47.8(6) . . . . ? C75 C76 C77 C78 -0.3(5) . . . . ? Fe11 C76 C77 C78 59.5(3) . . . . ? C75 C76 C77 Fe11 -59.8(3) . . . . ? C69 Fe11 C77 C78 -158.5(5) . . . . ? C73 Fe11 C77 C78 45.6(6) . . . . ? C74 Fe11 C77 C78 -37.7(3) . . . . ? C70 Fe11 C77 C78 165.6(3) . . . . ? C71 Fe11 C77 C78 123.7(3) . . . . ? C76 Fe11 C77 C78 -118.9(5) . . . . ? C75 Fe11 C77 C78 -81.4(3) . . . . ? C72 Fe11 C77 C78 81.6(4) . . . . ? C69 Fe11 C77 C76 -39.7(7) . . . . ? C78 Fe11 C77 C76 118.9(5) . . . . ? C73 Fe11 C77 C76 164.5(4) . . . . ? C74 Fe11 C77 C76 81.2(3) . . . . ? C70 Fe11 C77 C76 -75.5(4) . . . . ? C71 Fe11 C77 C76 -117.4(3) . . . . ? C75 Fe11 C77 C76 37.5(3) . . . . ? C72 Fe11 C77 C76 -159.5(3) . . . . ? C76 C77 C78 C74 -0.1(6) . . . . ? Fe11 C77 C78 C74 59.6(3) . . . . ? C76 C77 C78 Fe11 -59.8(3) . . . . ? C75 C74 C78 C77 0.5(6) . . . . ? Fe11 C74 C78 C77 -59.8(3) . . . . ? C75 C74 C78 Fe11 60.3(3) . . . . ? C69 Fe11 C78 C77 163.3(4) . . . . ? C73 Fe11 C78 C77 -160.3(3) . . . . ? C74 Fe11 C78 C77 119.5(5) . . . . ? C70 Fe11 C78 C77 -40.6(8) . . . . ? C71 Fe11 C78 C77 -75.8(4) . . . . ? C76 Fe11 C78 C77 37.8(3) . . . . ? C75 Fe11 C78 C77 81.3(3) . . . . ? C72 Fe11 C78 C77 -117.2(3) . . . . ? C69 Fe11 C78 C74 43.8(6) . . . . ? C73 Fe11 C78 C74 80.2(4) . . . . ? C70 Fe11 C78 C74 -160.1(5) . . . . ? C71 Fe11 C78 C74 164.7(3) . . . . ? C77 Fe11 C78 C74 -119.5(5) . . . . ? C76 Fe11 C78 C74 -81.7(3) . . . . ? C75 Fe11 C78 C74 -38.2(3) . . . . ? C72 Fe11 C78 C74 123.4(3) . . . . ? C80 Fe12 C79 C83 -118.6(3) . . . . ? C86 Fe12 C79 C83 42.9(6) . . . . ? C85 Fe12 C79 C83 -163.5(5) . . . . ? C82 Fe12 C79 C83 -37.4(2) . . . . ? C81 Fe12 C79 C83 -81.0(3) . . . . ? C87 Fe12 C79 C83 77.5(4) . . . . ? C88 Fe12 C79 C83 119.6(3) . . . . ? C84 Fe12 C79 C83 162.6(3) . . . . ? C83 Fe12 C79 C80 118.6(3) . . . . ? C86 Fe12 C79 C80 161.4(6) . . . . ? C85 Fe12 C79 C80 -44.9(6) . . . . ? C82 Fe12 C79 C80 81.2(3) . . . . ? C81 Fe12 C79 C80 37.5(3) . . . . ? C87 Fe12 C79 C80 -163.9(3) . . . . ? C88 Fe12 C79 C80 -121.9(3) . . . . ? C84 Fe12 C79 C80 -78.9(3) . . . . ? C80 Fe12 C79 Te2 116.4(4) . . . . ? C83 Fe12 C79 Te2 -125.0(3) . . . . ? C86 Fe12 C79 Te2 -82.1(6) . . . . ? C85 Fe12 C79 Te2 71.5(6) . . . . ? C82 Fe12 C79 Te2 -162.3(3) . . . . ? C81 Fe12 C79 Te2 154.0(3) . . . . ? C87 Fe12 C79 Te2 -47.5(4) . . . . ? C88 Fe12 C79 Te2 -5.4(3) . . . . ? C84 Fe12 C79 Te2 37.6(3) . . . . ? Fe8 Te2 C79 C83 13.0(4) . . . . ? Fe9 Te2 C79 C83 82.5(4) . . . . ? Fe8 Te2 C79 C80 179.6(3) . . . . ? Fe9 Te2 C79 C80 -110.9(3) . . . . ? Fe8 Te2 C79 Fe12 98.0(2) . . . . ? Fe9 Te2 C79 Fe12 167.55(16) . . . . ? C83 C79 C80 C81 -0.3(5) . . . . ? Fe12 C79 C80 C81 -60.2(3) . . . . ? Te2 C79 C80 C81 -169.5(3) . . . . ? C83 C79 C80 Fe12 59.8(3) . . . . ? Te2 C79 C80 Fe12 -109.3(3) . . . . ? C79 Fe12 C80 C81 118.8(4) . . . . ? C83 Fe12 C80 C81 80.6(3) . . . . ? C86 Fe12 C80 C81 -44.4(7) . . . . ? C85 Fe12 C80 C81 -78.7(4) . . . . ? C82 Fe12 C80 C81 37.1(3) . . . . ? C87 Fe12 C80 C81 165.1(7) . . . . ? C88 Fe12 C80 C81 -161.7(3) . . . . ? C84 Fe12 C80 C81 -120.4(3) . . . . ? C83 Fe12 C80 C79 -38.2(2) . . . . ? C86 Fe12 C80 C79 -163.2(5) . . . . ? C85 Fe12 C80 C79 162.5(3) . . . . ? C82 Fe12 C80 C79 -81.7(3) . . . . ? C81 Fe12 C80 C79 -118.8(4) . . . . ? C87 Fe12 C80 C79 46.3(9) . . . . ? C88 Fe12 C80 C79 79.5(4) . . . . ? C84 Fe12 C80 C79 120.9(3) . . . . ? C79 C80 C81 C82 0.7(5) . . . . ? Fe12 C80 C81 C82 -58.5(3) . . . . ? C79 C80 C81 Fe12 59.2(3) . . . . ? C79 Fe12 C81 C80 -38.5(3) . . . . ? C83 Fe12 C81 C80 -82.9(3) . . . . ? C86 Fe12 C81 C80 161.5(3) . . . . ? C85 Fe12 C81 C80 119.4(3) . . . . ? C82 Fe12 C81 C80 -120.2(4) . . . . ? C87 Fe12 C81 C80 -167.9(5) . . . . ? C88 Fe12 C81 C80 50.4(7) . . . . ? C84 Fe12 C81 C80 78.6(3) . . . . ? C79 Fe12 C81 C82 81.7(3) . . . . ? C80 Fe12 C81 C82 120.2(4) . . . . ? C83 Fe12 C81 C82 37.4(3) . . . . ? C86 Fe12 C81 C82 -78.3(3) . . . . ? C85 Fe12 C81 C82 -120.3(3) . . . . ? C87 Fe12 C81 C82 -47.7(7) . . . . ? C88 Fe12 C81 C82 170.6(6) . . . . ? C84 Fe12 C81 C82 -161.2(3) . . . . ? C80 C81 C82 C83 -0.8(5) . . . . ? Fe12 C81 C82 C83 -59.1(3) . . . . ? C80 C81 C82 Fe12 58.3(3) . . . . ? C79 Fe12 C82 C83 38.0(2) . . . . ? C80 Fe12 C82 C83 82.6(3) . . . . ? C86 Fe12 C82 C83 -120.8(3) . . . . ? C85 Fe12 C82 C83 -162.3(3) . . . . ? C81 Fe12 C82 C83 119.6(4) . . . . ? C87 Fe12 C82 C83 -80.3(3) . . . . ? C88 Fe12 C82 C83 -52.0(6) . . . . ? C84 Fe12 C82 C83 167.2(5) . . . . ? C79 Fe12 C82 C81 -81.6(3) . . . . ? C80 Fe12 C82 C81 -36.9(2) . . . . ? C83 Fe12 C82 C81 -119.6(4) . . . . ? C86 Fe12 C82 C81 119.6(3) . . . . ? C85 Fe12 C82 C81 78.1(3) . . . . ? C87 Fe12 C82 C81 160.1(3) . . . . ? C88 Fe12 C82 C81 -171.6(5) . . . . ? C84 Fe12 C82 C81 47.6(7) . . . . ? C81 C82 C83 C79 0.6(5) . . . . ? Fe12 C82 C83 C79 -58.9(3) . . . . ? C81 C82 C83 Fe12 59.4(3) . . . . ? C80 C79 C83 C82 -0.1(5) . . . . ? Fe12 C79 C83 C82 59.6(3) . . . . ? Te2 C79 C83 C82 167.9(3) . . . . ? C80 C79 C83 Fe12 -59.7(3) . . . . ? Te2 C79 C83 Fe12 108.4(3) . . . . ? C79 Fe12 C83 C82 -119.3(3) . . . . ? C80 Fe12 C83 C82 -80.9(3) . . . . ? C86 Fe12 C83 C82 77.1(3) . . . . ? C85 Fe12 C83 C82 44.4(6) . . . . ? C81 Fe12 C83 C82 -37.5(3) . . . . ? C87 Fe12 C83 C82 118.4(3) . . . . ? C88 Fe12 C83 C82 159.4(3) . . . . ? C84 Fe12 C83 C82 -166.3(6) . . . . ? C80 Fe12 C83 C79 38.4(2) . . . . ? C86 Fe12 C83 C79 -163.6(2) . . . . ? C85 Fe12 C83 C79 163.7(5) . . . . ? C82 Fe12 C83 C79 119.3(3) . . . . ? C81 Fe12 C83 C79 81.9(2) . . . . ? C87 Fe12 C83 C79 -122.2(3) . . . . ? C88 Fe12 C83 C79 -81.2(3) . . . . ? C84 Fe12 C83 C79 -46.9(7) . . . . ? C79 Fe12 C84 C85 161.6(3) . . . . ? C80 Fe12 C84 C85 118.6(3) . . . . ? C83 Fe12 C84 C85 -163.1(5) . . . . ? C86 Fe12 C84 C85 -37.6(3) . . . . ? C82 Fe12 C84 C85 41.8(7) . . . . ? C81 Fe12 C84 C85 76.8(4) . . . . ? C87 Fe12 C84 C85 -80.6(3) . . . . ? C88 Fe12 C84 C85 -117.2(5) . . . . ? C79 Fe12 C84 C88 -81.2(4) . . . . ? C80 Fe12 C84 C88 -124.2(4) . . . . ? C83 Fe12 C84 C88 -45.9(8) . . . . ? C86 Fe12 C84 C88 79.6(4) . . . . ? C85 Fe12 C84 C88 117.2(5) . . . . ? C82 Fe12 C84 C88 158.9(5) . . . . ? C81 Fe12 C84 C88 -166.1(3) . . . . ? C87 Fe12 C84 C88 36.6(3) . . . . ? C88 C84 C85 C86 -1.2(6) . . . . ? Fe12 C84 C85 C86 59.2(4) . . . . ? C88 C84 C85 Fe12 -60.4(4) . . . . ? C79 Fe12 C85 C84 -46.4(7) . . . . ? C80 Fe12 C85 C84 -79.8(4) . . . . ? C83 Fe12 C85 C84 164.3(5) . . . . ? C86 Fe12 C85 C84 119.7(5) . . . . ? C82 Fe12 C85 C84 -163.2(3) . . . . ? C81 Fe12 C85 C84 -121.4(4) . . . . ? C87 Fe12 C85 C84 82.3(4) . . . . ? C88 Fe12 C85 C84 38.9(4) . . . . ? C79 Fe12 C85 C86 -166.2(4) . . . . ? C80 Fe12 C85 C86 160.5(3) . . . . ? C83 Fe12 C85 C86 44.6(7) . . . . ? C82 Fe12 C85 C86 77.1(4) . . . . ? C81 Fe12 C85 C86 118.8(3) . . . . ? C87 Fe12 C85 C86 -37.4(4) . . . . ? C88 Fe12 C85 C86 -80.8(4) . . . . ? C84 Fe12 C85 C86 -119.7(5) . . . . ? C84 C85 C86 C87 1.0(6) . . . . ? Fe12 C85 C86 C87 60.9(4) . . . . ? C84 C85 C86 Fe12 -59.9(4) . . . . ? C79 Fe12 C86 C87 47.1(8) . . . . ? C80 Fe12 C86 C87 -165.9(5) . . . . ? C83 Fe12 C86 C87 79.1(5) . . . . ? C85 Fe12 C86 C87 -118.6(6) . . . . ? C82 Fe12 C86 C87 120.3(4) . . . . ? C81 Fe12 C86 C87 161.9(4) . . . . ? C88 Fe12 C86 C87 -37.7(4) . . . . ? C84 Fe12 C86 C87 -81.7(4) . . . . ? C79 Fe12 C86 C85 165.7(5) . . . . ? C80 Fe12 C86 C85 -47.3(8) . . . . ? C83 Fe12 C86 C85 -162.3(3) . . . . ? C82 Fe12 C86 C85 -121.0(4) . . . . ? C81 Fe12 C86 C85 -79.4(4) . . . . ? C87 Fe12 C86 C85 118.6(6) . . . . ? C88 Fe12 C86 C85 80.9(4) . . . . ? C84 Fe12 C86 C85 36.9(4) . . . . ? C85 C86 C87 C88 -0.4(6) . . . . ? Fe12 C86 C87 C88 59.9(4) . . . . ? C85 C86 C87 Fe12 -60.3(4) . . . . ? C79 Fe12 C87 C86 -161.8(4) . . . . ? C80 Fe12 C87 C86 162.7(6) . . . . ? C83 Fe12 C87 C86 -119.3(4) . . . . ? C85 Fe12 C87 C86 38.2(4) . . . . ? C82 Fe12 C87 C86 -77.1(4) . . . . ? C81 Fe12 C87 C86 -42.6(8) . . . . ? C88 Fe12 C87 C86 118.7(6) . . . . ? C84 Fe12 C87 C86 81.5(4) . . . . ? C79 Fe12 C87 C88 79.5(4) . . . . ? C80 Fe12 C87 C88 44.0(9) . . . . ? C83 Fe12 C87 C88 122.0(4) . . . . ? C86 Fe12 C87 C88 -118.7(6) . . . . ? C85 Fe12 C87 C88 -80.5(4) . . . . ? C82 Fe12 C87 C88 164.2(3) . . . . ? C81 Fe12 C87 C88 -161.3(5) . . . . ? C84 Fe12 C87 C88 -37.2(4) . . . . ? C86 C87 C88 C84 -0.4(6) . . . . ? Fe12 C87 C88 C84 59.1(4) . . . . ? C86 C87 C88 Fe12 -59.5(4) . . . . ? C85 C84 C88 C87 1.0(6) . . . . ? Fe12 C84 C88 C87 -59.2(4) . . . . ? C85 C84 C88 Fe12 60.2(4) . . . . ? C79 Fe12 C88 C87 -120.6(3) . . . . ? C80 Fe12 C88 C87 -164.3(3) . . . . ? C83 Fe12 C88 C87 -76.9(4) . . . . ? C86 Fe12 C88 C87 37.6(3) . . . . ? C85 Fe12 C88 C87 81.9(4) . . . . ? C82 Fe12 C88 C87 -38.8(7) . . . . ? C81 Fe12 C88 C87 157.8(5) . . . . ? C84 Fe12 C88 C87 120.3(5) . . . . ? C79 Fe12 C88 C84 119.1(3) . . . . ? C80 Fe12 C88 C84 75.4(4) . . . . ? C83 Fe12 C88 C84 162.8(3) . . . . ? C86 Fe12 C88 C84 -82.7(4) . . . . ? C85 Fe12 C88 C84 -38.4(3) . . . . ? C82 Fe12 C88 C84 -159.1(5) . . . . ? C81 Fe12 C88 C84 37.6(8) . . . . ? C87 Fe12 C88 C84 -120.3(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.814 _refine_diff_density_min -0.642 _refine_diff_density_rms 0.093 _database_code_depnum_ccdc_archive 'CCDC 963171' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_pm091 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H30 Cl2 Fe5 O6 Te' _chemical_formula_weight 1096.40 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' O O 0.0106 0.0060 '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' Te Te -0.5308 1.6751 '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 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.28110(10) _cell_length_b 16.53880(10) _cell_length_c 19.07710(10) _cell_angle_alpha 90.00 _cell_angle_beta 89.8220(10) _cell_angle_gamma 90.00 _cell_volume 3874.82(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 19127 _cell_measurement_theta_min 2.9625 _cell_measurement_theta_max 32.5021 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.879 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2160 _exptl_absorpt_coefficient_mu 2.751 _exptl_absorpt_correction_T_min 0.5130 _exptl_absorpt_correction_T_max 0.6373 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Micro-Focus (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION SUPER NOVA' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34571 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0241 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6805 _reflns_number_gt 6039 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.0228P)^2^+1.6849P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6805 _refine_ls_number_parameters 496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0266 _refine_ls_R_factor_gt 0.0216 _refine_ls_wR_factor_ref 0.0515 _refine_ls_wR_factor_gt 0.0491 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.04502(3) 0.216519(19) 0.895214(17) 0.02150(9) Uani 1 1 d . . . Fe2 Fe 0.19134(3) 0.117122(19) 0.954846(17) 0.01983(8) Uani 1 1 d . . . Fe3 Fe 0.52143(3) 0.142497(19) 0.795235(17) 0.02043(8) Uani 1 1 d . . . Fe4 Fe 0.22891(3) 0.47260(2) 0.994376(17) 0.02246(9) Uani 1 1 d . . . Fe5 Fe 0.12435(3) 0.28952(2) 0.642104(18) 0.02510(9) Uani 1 1 d . . . Te1 Te 0.152283(13) 0.155486(8) 0.791102(8) 0.01949(5) Uani 1 1 d . . . O1 O -0.03453(16) 0.30303(10) 1.02201(9) 0.0354(5) Uani 1 1 d . . . O2 O -0.13922(17) 0.11707(12) 0.93965(11) 0.0422(5) Uani 1 1 d . . . O3 O -0.09116(18) 0.32214(12) 0.80925(10) 0.0421(5) Uani 1 1 d . . . O4 O 0.05286(17) -0.01824(11) 0.90956(11) 0.0393(5) Uani 1 1 d . . . O5 O 0.1100(2) 0.15033(11) 1.09712(10) 0.0492(6) Uani 1 1 d . . . O6 O 0.34764(17) -0.00034(11) 1.01063(10) 0.0376(5) Uani 1 1 d . . . C1 C 0.0279(2) 0.28079(14) 0.97745(13) 0.0260(6) Uani 1 1 d . . . C2 C -0.0654(2) 0.15252(15) 0.91874(14) 0.0284(6) Uani 1 1 d . . . C3 C -0.0369(2) 0.28011(15) 0.84207(14) 0.0285(6) Uani 1 1 d . . . C4 C 0.1046(2) 0.03617(14) 0.92499(13) 0.0254(6) Uani 1 1 d . . . C5 C 0.1391(2) 0.13657(14) 1.04139(14) 0.0312(6) Uani 1 1 d . . . C6 C 0.2892(2) 0.04737(15) 0.98933(12) 0.0258(6) Uani 1 1 d . . . C7 C 0.2870(2) 0.14208(13) 0.86096(11) 0.0185(5) Uani 1 1 d . . . C8 C 0.2949(2) 0.20417(13) 0.91237(11) 0.0186(5) Uani 1 1 d . . . H8 H 0.3625 0.2231 0.9300 0.022 Uiso 1 1 calc R . . C9 C 0.1949(2) 0.23480(13) 0.93455(11) 0.0200(5) Uani 1 1 d . . . C10 C 0.1377(2) 0.30384(13) 0.95280(12) 0.0213(5) Uani 1 1 d . . . C11 C 0.3828(2) 0.09507(13) 0.83891(11) 0.0186(5) Uani 1 1 d . . . C12 C 0.4765(2) 0.07792(14) 0.88092(12) 0.0229(5) Uani 1 1 d . . . H12 H 0.4866 0.0942 0.9282 0.027 Uiso 1 1 calc R . . C13 C 0.5516(2) 0.03257(14) 0.84034(13) 0.0278(6) Uani 1 1 d . . . H13 H 0.6202 0.0130 0.8557 0.033 Uiso 1 1 calc R . . C14 C 0.5062(2) 0.02155(14) 0.77266(13) 0.0271(6) Uani 1 1 d . . . H14 H 0.5395 -0.0064 0.7347 0.032 Uiso 1 1 calc R . . C15 C 0.4028(2) 0.05939(13) 0.77142(12) 0.0221(5) Uani 1 1 d . . . H15 H 0.3548 0.0609 0.7325 0.026 Uiso 1 1 calc R . . C16 C 0.5622(2) 0.25518(14) 0.82935(14) 0.0309(6) Uani 1 1 d . . . H16 H 0.5479 0.2765 0.8747 0.037 Uiso 1 1 calc R . . C17 C 0.4924(2) 0.26061(14) 0.77047(14) 0.0309(6) Uani 1 1 d . . . H17 H 0.4230 0.2860 0.7694 0.037 Uiso 1 1 calc R . . C18 C 0.5446(3) 0.22138(16) 0.71362(14) 0.0355(7) Uani 1 1 d . . . H18 H 0.5165 0.2162 0.6675 0.043 Uiso 1 1 calc R . . C19 C 0.6459(2) 0.19121(17) 0.73734(15) 0.0378(7) Uani 1 1 d . . . H19 H 0.6973 0.1619 0.7101 0.045 Uiso 1 1 calc R . . C20 C 0.6570(2) 0.21232(16) 0.80877(15) 0.0353(7) Uani 1 1 d . . . H20 H 0.7174 0.1999 0.8379 0.042 Uiso 1 1 calc R . . C21 C 0.1632(2) 0.38679(13) 0.93111(12) 0.0219(5) Uani 1 1 d . . . C22 C 0.0898(2) 0.45375(14) 0.93845(12) 0.0245(6) Uani 1 1 d . . . H22 H 0.0178 0.4514 0.9566 0.029 Uiso 1 1 calc R . . C23 C 0.1438(2) 0.52411(14) 0.91387(12) 0.0273(6) Uani 1 1 d . . . H23 H 0.1143 0.5772 0.9129 0.033 Uiso 1 1 calc R . . C24 C 0.2494(2) 0.50163(14) 0.89097(13) 0.0284(6) Uani 1 1 d . . . H24 H 0.3029 0.5371 0.8721 0.034 Uiso 1 1 calc R . . C25 C 0.2617(2) 0.41683(14) 0.90105(12) 0.0255(6) Uani 1 1 d . . . H25 H 0.3244 0.3857 0.8898 0.031 Uiso 1 1 calc R . . C26 C 0.3630(3) 0.4619(2) 1.05657(15) 0.0455(8) Uani 1 1 d . . . H26 H 0.4318 0.4413 1.0423 0.055 Uiso 1 1 calc R . . C27 C 0.2764(3) 0.41644(19) 1.08439(14) 0.0405(7) Uani 1 1 d . . . H27 H 0.2766 0.3598 1.0925 0.049 Uiso 1 1 calc R . . C28 C 0.1891(3) 0.46974(19) 1.09814(13) 0.0410(7) Uani 1 1 d . . . H28 H 0.1200 0.4555 1.1170 0.049 Uiso 1 1 calc R . . C29 C 0.2232(3) 0.54816(19) 1.07876(15) 0.0481(9) Uani 1 1 d . . . H29 H 0.1809 0.5961 1.0823 0.058 Uiso 1 1 calc R . . C30 C 0.3301(3) 0.5431(2) 1.05347(16) 0.0509(9) Uani 1 1 d . . . H30 H 0.3730 0.5870 1.0370 0.061 Uiso 1 1 calc R . . C31 C 0.2076(2) 0.25148(13) 0.72764(12) 0.0206(5) Uani 1 1 d . . . C32 C 0.2711(2) 0.24013(15) 0.66551(13) 0.0265(6) Uani 1 1 d . . . H32 H 0.2982 0.1901 0.6483 0.032 Uiso 1 1 calc R . . C33 C 0.2864(2) 0.31744(15) 0.63400(13) 0.0305(6) Uani 1 1 d . . . H33 H 0.3257 0.3281 0.5921 0.037 Uiso 1 1 calc R . . C34 C 0.2326(2) 0.37561(15) 0.67620(13) 0.0277(6) Uani 1 1 d . . . H34 H 0.2298 0.4321 0.6672 0.033 Uiso 1 1 calc R . . C35 C 0.1836(2) 0.33586(14) 0.73397(13) 0.0234(5) Uani 1 1 d . . . H35 H 0.1423 0.3606 0.7703 0.028 Uiso 1 1 calc R . . C36 C 0.0486(3) 0.21048(19) 0.5770(2) 0.0640(12) Uani 1 1 d . . . H36 H 0.0752 0.1587 0.5640 0.077 Uiso 1 1 calc R . . C37 C 0.0700(3) 0.2842(2) 0.54158(16) 0.0531(10) Uani 1 1 d . . . H37 H 0.1133 0.2907 0.5006 0.064 Uiso 1 1 calc R . . C38 C 0.0151(3) 0.34604(17) 0.57821(14) 0.0383(7) Uani 1 1 d . . . H38 H 0.0151 0.4018 0.5662 0.046 Uiso 1 1 calc R . . C39 C -0.0399(3) 0.31126(18) 0.63576(16) 0.0414(7) Uani 1 1 d . . . H39 H -0.0833 0.3394 0.6691 0.050 Uiso 1 1 calc R . . C40 C -0.0193(3) 0.2275(2) 0.6351(2) 0.0566(10) Uani 1 1 d . . . H40 H -0.0463 0.1892 0.6679 0.068 Uiso 1 1 calc R . . C111 C 0.1100(3) 0.05689(17) 1.25929(16) 0.0403(7) Uani 1 1 d . . . H11A H 0.1028 0.1020 1.2256 0.048 Uiso 1 1 calc R . . H11B H 0.1566 0.0754 1.2984 0.048 Uiso 1 1 calc R . . Cl1 Cl -0.01874(7) 0.03148(4) 1.29190(5) 0.0517(2) Uani 1 1 d . . . Cl2 Cl 0.17183(9) -0.02486(6) 1.21786(6) 0.0790(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0198(2) 0.02189(18) 0.02273(19) 0.00016(13) 0.00399(15) 0.00075(14) Fe2 0.0243(2) 0.01844(17) 0.01677(17) 0.00089(12) 0.00342(14) -0.00021(14) Fe3 0.0212(2) 0.02171(18) 0.01839(18) 0.00191(13) 0.00241(14) 0.00121(14) Fe4 0.0269(2) 0.02194(18) 0.01856(18) -0.00103(13) 0.00327(15) 0.00252(14) Fe5 0.0329(2) 0.02247(18) 0.01999(19) -0.00051(14) -0.00657(16) 0.00355(15) Te1 0.02083(10) 0.01967(9) 0.01799(9) -0.00080(6) -0.00066(6) -0.00022(6) O1 0.0362(13) 0.0350(10) 0.0348(11) -0.0044(8) 0.0173(9) 0.0037(9) O2 0.0301(13) 0.0469(12) 0.0496(13) 0.0074(9) 0.0094(10) -0.0116(10) O3 0.0395(14) 0.0471(12) 0.0396(12) 0.0083(9) 0.0029(10) 0.0179(10) O4 0.0375(13) 0.0267(10) 0.0538(13) -0.0018(9) -0.0038(10) -0.0086(9) O5 0.0805(19) 0.0392(12) 0.0277(12) -0.0048(9) 0.0244(11) -0.0046(11) O6 0.0354(13) 0.0400(11) 0.0375(11) 0.0153(9) -0.0044(9) 0.0046(9) C1 0.0293(16) 0.0216(12) 0.0272(14) 0.0018(10) 0.0037(12) 0.0028(11) C2 0.0277(17) 0.0292(14) 0.0282(14) 0.0014(10) -0.0004(12) 0.0046(12) C3 0.0256(16) 0.0303(14) 0.0295(14) -0.0012(11) 0.0103(12) 0.0005(12) C4 0.0256(16) 0.0247(13) 0.0259(14) 0.0046(10) 0.0042(11) 0.0018(11) C5 0.0423(19) 0.0223(13) 0.0289(16) 0.0032(10) 0.0083(13) -0.0032(11) C6 0.0313(17) 0.0289(14) 0.0172(12) 0.0020(10) 0.0038(11) -0.0066(12) C7 0.0224(14) 0.0197(12) 0.0133(11) 0.0012(9) 0.0013(10) -0.0010(9) C8 0.0211(14) 0.0169(11) 0.0178(12) 0.0027(9) 0.0025(10) -0.0020(9) C9 0.0239(15) 0.0231(12) 0.0131(11) -0.0012(9) 0.0019(10) -0.0028(10) C10 0.0252(15) 0.0204(12) 0.0183(12) -0.0014(9) 0.0017(10) 0.0000(10) C11 0.0218(14) 0.0161(11) 0.0177(12) 0.0032(9) 0.0025(10) -0.0002(9) C12 0.0265(15) 0.0247(12) 0.0174(12) 0.0031(9) 0.0022(10) 0.0040(10) C13 0.0297(17) 0.0274(13) 0.0264(14) 0.0085(10) 0.0042(11) 0.0078(11) C14 0.0364(17) 0.0196(12) 0.0250(14) 0.0012(10) 0.0107(11) 0.0058(11) C15 0.0305(16) 0.0172(12) 0.0185(12) -0.0006(9) 0.0028(10) -0.0013(10) C16 0.0353(18) 0.0245(13) 0.0329(15) -0.0019(11) 0.0006(12) -0.0073(11) C17 0.0268(17) 0.0212(13) 0.0447(17) 0.0060(11) -0.0025(13) -0.0044(11) C18 0.042(2) 0.0356(15) 0.0286(15) 0.0134(11) -0.0003(13) -0.0129(13) C19 0.0328(18) 0.0409(16) 0.0396(17) 0.0037(13) 0.0153(13) -0.0062(13) C20 0.0253(17) 0.0381(16) 0.0425(17) 0.0051(12) -0.0042(13) -0.0054(12) C21 0.0300(16) 0.0205(12) 0.0152(12) -0.0015(9) 0.0029(10) 0.0038(10) C22 0.0277(16) 0.0258(13) 0.0198(12) -0.0002(10) 0.0013(10) 0.0055(11) C23 0.0387(18) 0.0222(13) 0.0211(13) 0.0020(10) 0.0005(11) 0.0056(11) C24 0.0380(18) 0.0245(13) 0.0227(13) 0.0026(10) 0.0075(12) -0.0015(11) C25 0.0328(17) 0.0258(13) 0.0178(13) -0.0013(9) 0.0089(11) 0.0025(11) C26 0.0296(19) 0.072(2) 0.0346(17) -0.0050(15) -0.0048(14) 0.0070(16) C27 0.048(2) 0.0487(17) 0.0244(15) 0.0062(12) -0.0055(13) 0.0084(15) C28 0.039(2) 0.068(2) 0.0154(14) -0.0028(13) 0.0017(12) 0.0031(15) C29 0.064(3) 0.0512(19) 0.0287(16) -0.0207(13) -0.0075(15) 0.0117(16) C30 0.056(2) 0.055(2) 0.0417(19) -0.0100(15) -0.0092(16) -0.0184(17) C31 0.0227(15) 0.0217(12) 0.0172(12) 0.0011(9) -0.0028(10) 0.0003(10) C32 0.0276(16) 0.0276(13) 0.0243(13) -0.0010(10) -0.0005(11) 0.0067(11) C33 0.0334(17) 0.0343(14) 0.0239(14) 0.0050(11) 0.0068(12) -0.0012(12) C34 0.0314(17) 0.0227(13) 0.0291(14) 0.0033(10) 0.0001(12) -0.0038(11) C35 0.0231(15) 0.0260(13) 0.0212(13) -0.0016(10) -0.0042(10) 0.0001(10) C36 0.081(3) 0.0399(19) 0.072(3) -0.0242(17) -0.050(2) 0.0151(18) C37 0.066(3) 0.067(2) 0.0264(16) -0.0101(14) -0.0205(16) 0.0223(18) C38 0.044(2) 0.0408(16) 0.0300(16) 0.0062(12) -0.0151(14) 0.0110(13) C39 0.0340(19) 0.0513(19) 0.0392(17) 0.0019(13) -0.0135(14) 0.0032(14) C40 0.054(3) 0.047(2) 0.070(3) 0.0125(17) -0.040(2) -0.0187(16) C111 0.0354(19) 0.0434(17) 0.0422(17) -0.0049(13) 0.0093(14) 0.0031(13) Cl1 0.0354(5) 0.0415(4) 0.0781(6) -0.0066(4) 0.0137(4) -0.0055(3) Cl2 0.0740(8) 0.0832(7) 0.0796(7) -0.0210(5) 0.0164(6) 0.0442(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C3 1.776(3) . ? Fe1 C2 1.777(3) . ? Fe1 C1 1.906(2) . ? Fe1 C9 2.013(2) . ? Fe1 C10 2.143(2) . ? Fe1 Te1 2.5851(4) . ? Fe1 Fe2 2.6904(5) . ? Fe2 C6 1.792(3) . ? Fe2 C5 1.798(3) . ? Fe2 C4 1.804(3) . ? Fe2 C9 1.985(2) . ? Fe2 C8 2.083(2) . ? Fe2 C7 2.178(2) . ? Fe3 C12 2.028(2) . ? Fe3 C16 2.037(2) . ? Fe3 C17 2.041(2) . ? Fe3 C20 2.043(3) . ? Fe3 C13 2.046(2) . ? Fe3 C19 2.048(3) . ? Fe3 C11 2.049(2) . ? Fe3 C18 2.050(2) . ? Fe3 C15 2.055(2) . ? Fe3 C14 2.055(2) . ? Fe4 C21 2.032(2) . ? Fe4 C28 2.038(3) . ? Fe4 C29 2.039(3) . ? Fe4 C27 2.039(3) . ? Fe4 C26 2.040(3) . ? Fe4 C22 2.041(3) . ? Fe4 C25 2.044(2) . ? Fe4 C30 2.045(3) . ? Fe4 C24 2.045(2) . ? Fe4 C23 2.046(2) . ? Fe5 C31 2.029(2) . ? Fe5 C32 2.030(3) . ? Fe5 C36 2.031(3) . ? Fe5 C37 2.035(3) . ? Fe5 C38 2.042(3) . ? Fe5 C40 2.045(3) . ? Fe5 C33 2.048(3) . ? Fe5 C35 2.048(2) . ? Fe5 C39 2.053(3) . ? Fe5 C34 2.055(3) . ? Te1 C31 2.108(2) . ? Te1 C7 2.139(2) . ? O1 C1 1.201(3) . ? O2 C2 1.150(3) . ? O3 C3 1.150(3) . ? O4 C4 1.141(3) . ? O5 C5 1.144(3) . ? O6 C6 1.143(3) . ? C1 C10 1.476(4) . ? C7 C8 1.423(3) . ? C7 C11 1.471(3) . ? C8 C9 1.393(3) . ? C8 H8 0.9500 . ? C9 C10 1.385(3) . ? C10 C21 1.467(3) . ? C11 C12 1.432(3) . ? C11 C15 1.437(3) . ? C12 C13 1.417(3) . ? C12 H12 0.9500 . ? C13 C14 1.420(4) . ? C13 H13 0.9500 . ? C14 C15 1.416(4) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C20 1.417(4) . ? C16 C17 1.418(4) . ? C16 H16 0.9500 . ? C17 C18 1.416(4) . ? C17 H17 0.9500 . ? C18 C19 1.416(4) . ? C18 H18 0.9500 . ? C19 C20 1.414(4) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C25 1.427(4) . ? C21 C22 1.434(3) . ? C22 C23 1.418(3) . ? C22 H22 0.9500 . ? C23 C24 1.417(4) . ? C23 H23 0.9500 . ? C24 C25 1.424(3) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C30 1.402(4) . ? C26 C27 1.405(4) . ? C26 H26 0.9500 . ? C27 C28 1.412(4) . ? C27 H27 0.9500 . ? C28 C29 1.412(4) . ? C28 H28 0.9500 . ? C29 C30 1.400(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.429(3) . ? C31 C35 1.431(3) . ? C32 C33 1.425(3) . ? C32 H32 0.9500 . ? C33 C34 1.417(4) . ? C33 H33 0.9500 . ? C34 C35 1.416(4) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C40 1.413(6) . ? C36 C37 1.418(5) . ? C36 H36 0.9500 . ? C37 C38 1.409(4) . ? C37 H37 0.9500 . ? C38 C39 1.410(4) . ? C38 H38 0.9500 . ? C39 C40 1.408(4) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C111 Cl2 1.739(3) . ? C111 Cl1 1.748(3) . ? C111 H11A 0.9900 . ? C111 H11B 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 C3 Fe1 C2 93.65(12) . . ? C3 Fe1 C1 94.50(11) . . ? C2 Fe1 C1 92.42(12) . . ? C3 Fe1 C9 130.12(11) . . ? C2 Fe1 C9 133.91(10) . . ? C1 Fe1 C9 73.01(11) . . ? C3 Fe1 C10 101.31(11) . . ? C2 Fe1 C10 132.67(11) . . ? C1 Fe1 C10 42.24(10) . . ? C9 Fe1 C10 38.76(9) . . ? C3 Fe1 Te1 94.64(8) . . ? C2 Fe1 Te1 110.38(8) . . ? C1 Fe1 Te1 154.78(8) . . ? C9 Fe1 Te1 83.15(7) . . ? C10 Fe1 Te1 112.76(7) . . ? C3 Fe1 Fe2 169.66(8) . . ? C2 Fe1 Fe2 92.27(8) . . ? C1 Fe1 Fe2 93.71(8) . . ? C9 Fe1 Fe2 47.26(6) . . ? C10 Fe1 Fe2 80.72(6) . . ? Te1 Fe1 Fe2 75.337(12) . . ? C6 Fe2 C5 90.89(12) . . ? C6 Fe2 C4 92.02(11) . . ? C5 Fe2 C4 102.32(12) . . ? C6 Fe2 C9 133.51(11) . . ? C5 Fe2 C9 90.65(10) . . ? C4 Fe2 C9 132.74(10) . . ? C6 Fe2 C8 100.29(10) . . ? C5 Fe2 C8 116.68(10) . . ? C4 Fe2 C8 138.61(10) . . ? C9 Fe2 C8 39.96(9) . . ? C6 Fe2 C7 93.63(10) . . ? C5 Fe2 C7 155.62(10) . . ? C4 Fe2 C7 101.45(10) . . ? C9 Fe2 C7 69.04(9) . . ? C8 Fe2 C7 38.94(8) . . ? C6 Fe2 Fe1 176.30(8) . . ? C5 Fe2 Fe1 92.42(9) . . ? C4 Fe2 Fe1 85.65(8) . . ? C9 Fe2 Fe1 48.14(7) . . ? C8 Fe2 Fe1 79.69(7) . . ? C7 Fe2 Fe1 84.02(6) . . ? C12 Fe3 C16 106.91(10) . . ? C12 Fe3 C17 130.03(11) . . ? C16 Fe3 C17 40.69(10) . . ? C12 Fe3 C20 114.57(11) . . ? C16 Fe3 C20 40.66(11) . . ? C17 Fe3 C20 68.37(11) . . ? C12 Fe3 C13 40.72(10) . . ? C16 Fe3 C13 129.32(11) . . ? C17 Fe3 C13 168.45(11) . . ? C20 Fe3 C13 107.48(11) . . ? C12 Fe3 C19 147.44(11) . . ? C16 Fe3 C19 68.21(12) . . ? C17 Fe3 C19 68.25(12) . . ? C20 Fe3 C19 40.44(11) . . ? C13 Fe3 C19 116.15(12) . . ? C12 Fe3 C11 41.13(9) . . ? C16 Fe3 C11 115.15(10) . . ? C17 Fe3 C11 108.35(10) . . ? C20 Fe3 C11 147.27(10) . . ? C13 Fe3 C11 68.90(10) . . ? C19 Fe3 C11 170.94(11) . . ? C12 Fe3 C18 169.73(11) . . ? C16 Fe3 C18 68.10(11) . . ? C17 Fe3 C18 40.48(11) . . ? C20 Fe3 C18 68.00(11) . . ? C13 Fe3 C18 149.32(11) . . ? C19 Fe3 C18 40.43(12) . . ? C11 Fe3 C18 131.71(11) . . ? C12 Fe3 C15 68.56(10) . . ? C16 Fe3 C15 149.07(11) . . ? C17 Fe3 C15 117.68(10) . . ? C20 Fe3 C15 169.92(11) . . ? C13 Fe3 C15 68.15(10) . . ? C19 Fe3 C15 132.24(11) . . ? C11 Fe3 C15 40.99(9) . . ? C18 Fe3 C15 110.76(10) . . ? C12 Fe3 C14 68.37(10) . . ? C16 Fe3 C14 168.58(11) . . ? C17 Fe3 C14 150.11(11) . . ? C20 Fe3 C14 130.65(11) . . ? C13 Fe3 C14 40.51(10) . . ? C19 Fe3 C14 109.77(11) . . ? C11 Fe3 C14 68.69(10) . . ? C18 Fe3 C14 118.21(11) . . ? C15 Fe3 C14 40.30(10) . . ? C21 Fe4 C28 117.78(12) . . ? C21 Fe4 C29 152.16(13) . . ? C28 Fe4 C29 40.52(13) . . ? C21 Fe4 C27 107.30(11) . . ? C28 Fe4 C27 40.53(12) . . ? C29 Fe4 C27 67.89(13) . . ? C21 Fe4 C26 127.44(12) . . ? C28 Fe4 C26 67.96(13) . . ? C29 Fe4 C26 67.65(13) . . ? C27 Fe4 C26 40.30(13) . . ? C21 Fe4 C22 41.24(9) . . ? C28 Fe4 C22 107.78(12) . . ? C29 Fe4 C22 118.65(12) . . ? C27 Fe4 C22 127.79(12) . . ? C26 Fe4 C22 165.75(12) . . ? C21 Fe4 C25 40.98(10) . . ? C28 Fe4 C25 151.83(11) . . ? C29 Fe4 C25 166.03(13) . . ? C27 Fe4 C25 118.15(11) . . ? C26 Fe4 C25 108.08(12) . . ? C22 Fe4 C25 68.83(10) . . ? C21 Fe4 C30 165.64(13) . . ? C28 Fe4 C30 67.80(13) . . ? C29 Fe4 C30 40.09(14) . . ? C27 Fe4 C30 67.63(13) . . ? C26 Fe4 C30 40.16(13) . . ? C22 Fe4 C30 152.41(12) . . ? C25 Fe4 C30 128.23(13) . . ? C21 Fe4 C24 68.84(10) . . ? C28 Fe4 C24 166.11(11) . . ? C29 Fe4 C24 128.42(12) . . ? C27 Fe4 C24 152.20(12) . . ? C26 Fe4 C24 118.95(12) . . ? C22 Fe4 C24 68.44(11) . . ? C25 Fe4 C24 40.75(9) . . ? C30 Fe4 C24 108.95(12) . . ? C21 Fe4 C23 68.91(9) . . ? C28 Fe4 C23 128.10(12) . . ? C29 Fe4 C23 108.72(11) . . ? C27 Fe4 C23 165.90(13) . . ? C26 Fe4 C23 152.57(12) . . ? C22 Fe4 C23 40.62(10) . . ? C25 Fe4 C23 68.52(10) . . ? C30 Fe4 C23 119.29(12) . . ? C24 Fe4 C23 40.53(10) . . ? C31 Fe5 C32 41.23(10) . . ? C31 Fe5 C36 121.70(12) . . ? C32 Fe5 C36 106.52(13) . . ? C31 Fe5 C37 155.88(11) . . ? C32 Fe5 C37 118.97(12) . . ? C36 Fe5 C37 40.84(14) . . ? C31 Fe5 C38 162.93(11) . . ? C32 Fe5 C38 154.31(12) . . ? C36 Fe5 C38 68.07(12) . . ? C37 Fe5 C38 40.44(12) . . ? C31 Fe5 C40 109.53(12) . . ? C32 Fe5 C40 125.40(12) . . ? C36 Fe5 C40 40.55(16) . . ? C37 Fe5 C40 68.34(16) . . ? C38 Fe5 C40 67.79(13) . . ? C31 Fe5 C33 68.81(10) . . ? C32 Fe5 C33 40.90(10) . . ? C36 Fe5 C33 123.09(15) . . ? C37 Fe5 C33 105.09(14) . . ? C38 Fe5 C33 119.46(12) . . ? C40 Fe5 C33 161.10(14) . . ? C31 Fe5 C35 41.11(9) . . ? C32 Fe5 C35 69.18(10) . . ? C36 Fe5 C35 158.22(14) . . ? C37 Fe5 C35 160.24(12) . . ? C38 Fe5 C35 125.10(11) . . ? C40 Fe5 C35 123.51(14) . . ? C33 Fe5 C35 68.46(10) . . ? C31 Fe5 C39 126.85(11) . . ? C32 Fe5 C39 163.09(11) . . ? C36 Fe5 C39 67.94(14) . . ? C37 Fe5 C39 68.06(14) . . ? C38 Fe5 C39 40.27(12) . . ? C40 Fe5 C39 40.19(13) . . ? C33 Fe5 C39 155.59(11) . . ? C35 Fe5 C39 109.66(11) . . ? C31 Fe5 C34 68.41(9) . . ? C32 Fe5 C34 68.50(10) . . ? C36 Fe5 C34 159.67(16) . . ? C37 Fe5 C34 122.88(13) . . ? C38 Fe5 C34 107.37(11) . . ? C40 Fe5 C34 157.98(14) . . ? C33 Fe5 C34 40.40(10) . . ? C35 Fe5 C34 40.38(10) . . ? C39 Fe5 C34 122.27(12) . . ? C31 Te1 C7 100.79(9) . . ? C31 Te1 Fe1 108.05(6) . . ? C7 Te1 Fe1 87.43(6) . . ? O1 C1 C10 136.6(2) . . ? O1 C1 Fe1 145.3(2) . . ? C10 C1 Fe1 77.51(14) . . ? O2 C2 Fe1 172.6(2) . . ? O3 C3 Fe1 178.2(2) . . ? O4 C4 Fe2 175.3(2) . . ? O5 C5 Fe2 177.2(3) . . ? O6 C6 Fe2 176.4(2) . . ? C8 C7 C11 121.5(2) . . ? C8 C7 Te1 114.13(16) . . ? C11 C7 Te1 119.75(15) . . ? C8 C7 Fe2 66.92(13) . . ? C11 C7 Fe2 124.34(15) . . ? Te1 C7 Fe2 96.63(10) . . ? C9 C8 C7 114.2(2) . . ? C9 C8 Fe2 66.21(13) . . ? C7 C8 Fe2 74.14(13) . . ? C9 C8 H8 122.9 . . ? C7 C8 H8 122.9 . . ? Fe2 C8 H8 128.5 . . ? C10 C9 C8 145.4(2) . . ? C10 C9 Fe2 138.46(19) . . ? C8 C9 Fe2 73.83(13) . . ? C10 C9 Fe1 75.73(15) . . ? C8 C9 Fe1 129.68(17) . . ? Fe2 C9 Fe1 84.59(9) . . ? C9 C10 C21 126.3(2) . . ? C9 C10 C1 109.2(2) . . ? C21 C10 C1 121.7(2) . . ? C9 C10 Fe1 65.51(13) . . ? C21 C10 Fe1 126.79(16) . . ? C1 C10 Fe1 60.25(13) . . ? C12 C11 C15 106.5(2) . . ? C12 C11 C7 126.0(2) . . ? C15 C11 C7 127.4(2) . . ? C12 C11 Fe3 68.65(14) . . ? C15 C11 Fe3 69.72(14) . . ? C7 C11 Fe3 125.23(15) . . ? C13 C12 C11 108.8(2) . . ? C13 C12 Fe3 70.32(14) . . ? C11 C12 Fe3 70.22(13) . . ? C13 C12 H12 125.6 . . ? C11 C12 H12 125.6 . . ? Fe3 C12 H12 125.4 . . ? C12 C13 C14 107.9(2) . . ? C12 C13 Fe3 68.97(13) . . ? C14 C13 Fe3 70.09(13) . . ? C12 C13 H13 126.0 . . ? C14 C13 H13 126.0 . . ? Fe3 C13 H13 126.5 . . ? C15 C14 C13 108.2(2) . . ? C15 C14 Fe3 69.84(13) . . ? C13 C14 Fe3 69.40(14) . . ? C15 C14 H14 125.9 . . ? C13 C14 H14 125.9 . . ? Fe3 C14 H14 126.5 . . ? C14 C15 C11 108.5(2) . . ? C14 C15 Fe3 69.85(15) . . ? C11 C15 Fe3 69.29(13) . . ? C14 C15 H15 125.7 . . ? C11 C15 H15 125.7 . . ? Fe3 C15 H15 126.7 . . ? C20 C16 C17 108.1(2) . . ? C20 C16 Fe3 69.90(15) . . ? C17 C16 Fe3 69.82(14) . . ? C20 C16 H16 126.0 . . ? C17 C16 H16 126.0 . . ? Fe3 C16 H16 125.9 . . ? C18 C17 C16 107.7(3) . . ? C18 C17 Fe3 70.10(14) . . ? C16 C17 Fe3 69.49(14) . . ? C18 C17 H17 126.1 . . ? C16 C17 H17 126.1 . . ? Fe3 C17 H17 125.9 . . ? C17 C18 C19 108.2(2) . . ? C17 C18 Fe3 69.42(14) . . ? C19 C18 Fe3 69.68(15) . . ? C17 C18 H18 125.9 . . ? C19 C18 H18 125.9 . . ? Fe3 C18 H18 126.6 . . ? C20 C19 C18 108.0(3) . . ? C20 C19 Fe3 69.60(16) . . ? C18 C19 Fe3 69.89(16) . . ? C20 C19 H19 126.0 . . ? C18 C19 H19 126.0 . . ? Fe3 C19 H19 126.1 . . ? C19 C20 C16 108.0(3) . . ? C19 C20 Fe3 69.96(16) . . ? C16 C20 Fe3 69.44(16) . . ? C19 C20 H20 126.0 . . ? C16 C20 H20 126.0 . . ? Fe3 C20 H20 126.2 . . ? C25 C21 C22 107.6(2) . . ? C25 C21 C10 128.3(2) . . ? C22 C21 C10 124.1(2) . . ? C25 C21 Fe4 69.96(14) . . ? C22 C21 Fe4 69.71(13) . . ? C10 C21 Fe4 124.80(16) . . ? C23 C22 C21 108.0(2) . . ? C23 C22 Fe4 69.89(15) . . ? C21 C22 Fe4 69.05(14) . . ? C23 C22 H22 126.0 . . ? C21 C22 H22 126.0 . . ? Fe4 C22 H22 126.6 . . ? C24 C23 C22 108.3(2) . . ? C24 C23 Fe4 69.70(14) . . ? C22 C23 Fe4 69.49(14) . . ? C24 C23 H23 125.9 . . ? C22 C23 H23 125.9 . . ? Fe4 C23 H23 126.5 . . ? C23 C24 C25 108.3(2) . . ? C23 C24 Fe4 69.77(14) . . ? C25 C24 Fe4 69.59(13) . . ? C23 C24 H24 125.8 . . ? C25 C24 H24 125.8 . . ? Fe4 C24 H24 126.4 . . ? C24 C25 C21 107.9(2) . . ? C24 C25 Fe4 69.66(13) . . ? C21 C25 Fe4 69.05(13) . . ? C24 C25 H25 126.1 . . ? C21 C25 H25 126.1 . . ? Fe4 C25 H25 126.8 . . ? C30 C26 C27 108.1(3) . . ? C30 C26 Fe4 70.11(18) . . ? C27 C26 Fe4 69.82(17) . . ? C30 C26 H26 125.9 . . ? C27 C26 H26 125.9 . . ? Fe4 C26 H26 125.7 . . ? C26 C27 C28 108.0(3) . . ? C26 C27 Fe4 69.88(17) . . ? C28 C27 Fe4 69.70(15) . . ? C26 C27 H27 126.0 . . ? C28 C27 H27 126.0 . . ? Fe4 C27 H27 126.0 . . ? C29 C28 C27 107.5(3) . . ? C29 C28 Fe4 69.77(16) . . ? C27 C28 Fe4 69.77(16) . . ? C29 C28 H28 126.3 . . ? C27 C28 H28 126.3 . . ? Fe4 C28 H28 125.8 . . ? C30 C29 C28 108.2(3) . . ? C30 C29 Fe4 70.18(17) . . ? C28 C29 Fe4 69.71(15) . . ? C30 C29 H29 125.9 . . ? C28 C29 H29 125.9 . . ? Fe4 C29 H29 125.8 . . ? C29 C30 C26 108.2(3) . . ? C29 C30 Fe4 69.73(17) . . ? C26 C30 Fe4 69.73(17) . . ? C29 C30 H30 125.9 . . ? C26 C30 H30 125.9 . . ? Fe4 C30 H30 126.2 . . ? C32 C31 C35 108.1(2) . . ? C32 C31 Fe5 69.43(13) . . ? C35 C31 Fe5 70.19(13) . . ? C32 C31 Te1 123.47(17) . . ? C35 C31 Te1 128.29(18) . . ? Fe5 C31 Te1 122.21(12) . . ? C33 C32 C31 107.6(2) . . ? C33 C32 Fe5 70.23(15) . . ? C31 C32 Fe5 69.34(14) . . ? C33 C32 H32 126.2 . . ? C31 C32 H32 126.2 . . ? Fe5 C32 H32 125.8 . . ? C34 C33 C32 108.0(2) . . ? C34 C33 Fe5 70.06(16) . . ? C32 C33 Fe5 68.86(16) . . ? C34 C33 H33 126.0 . . ? C32 C33 H33 126.0 . . ? Fe5 C33 H33 126.6 . . ? C35 C34 C33 108.9(2) . . ? C35 C34 Fe5 69.56(14) . . ? C33 C34 Fe5 69.54(15) . . ? C35 C34 H34 125.6 . . ? C33 C34 H34 125.6 . . ? Fe5 C34 H34 126.9 . . ? C34 C35 C31 107.4(2) . . ? C34 C35 Fe5 70.06(14) . . ? C31 C35 Fe5 68.70(13) . . ? C34 C35 H35 126.3 . . ? C31 C35 H35 126.3 . . ? Fe5 C35 H35 126.5 . . ? C40 C36 C37 108.1(3) . . ? C40 C36 Fe5 70.28(18) . . ? C37 C36 Fe5 69.73(17) . . ? C40 C36 H36 126.0 . . ? C37 C36 H36 126.0 . . ? Fe5 C36 H36 125.6 . . ? C38 C37 C36 107.4(3) . . ? C38 C37 Fe5 70.07(16) . . ? C36 C37 Fe5 69.43(17) . . ? C38 C37 H37 126.3 . . ? C36 C37 H37 126.3 . . ? Fe5 C37 H37 125.8 . . ? C37 C38 C39 108.5(3) . . ? C37 C38 Fe5 69.49(16) . . ? C39 C38 Fe5 70.29(16) . . ? C37 C38 H38 125.7 . . ? C39 C38 H38 125.7 . . ? Fe5 C38 H38 126.1 . . ? C40 C39 C38 108.0(3) . . ? C40 C39 Fe5 69.60(19) . . ? C38 C39 Fe5 69.45(18) . . ? C40 C39 H39 126.0 . . ? C38 C39 H39 126.0 . . ? Fe5 C39 H39 126.5 . . ? C39 C40 C36 108.0(3) . . ? C39 C40 Fe5 70.21(18) . . ? C36 C40 Fe5 69.2(2) . . ? C39 C40 H40 126.0 . . ? C36 C40 H40 126.0 . . ? Fe5 C40 H40 126.2 . . ? Cl2 C111 Cl1 111.59(17) . . ? Cl2 C111 H11A 109.3 . . ? Cl1 C111 H11A 109.3 . . ? Cl2 C111 H11B 109.3 . . ? Cl1 C111 H11B 109.3 . . ? H11A C111 H11B 108.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Fe1 Fe2 C6 -38.1(14) . . . . ? C2 Fe1 Fe2 C6 86.7(13) . . . . ? C1 Fe1 Fe2 C6 179(100) . . . . ? C9 Fe1 Fe2 C6 -118.0(13) . . . . ? C10 Fe1 Fe2 C6 -140.4(13) . . . . ? Te1 Fe1 Fe2 C6 -23.7(13) . . . . ? C3 Fe1 Fe2 C5 168.6(5) . . . . ? C2 Fe1 Fe2 C5 -66.58(12) . . . . ? C1 Fe1 Fe2 C5 25.99(12) . . . . ? C9 Fe1 Fe2 C5 88.70(12) . . . . ? C10 Fe1 Fe2 C5 66.33(11) . . . . ? Te1 Fe1 Fe2 C5 -177.06(9) . . . . ? C3 Fe1 Fe2 C4 -89.3(5) . . . . ? C2 Fe1 Fe2 C4 35.59(12) . . . . ? C1 Fe1 Fe2 C4 128.17(11) . . . . ? C9 Fe1 Fe2 C4 -169.12(12) . . . . ? C10 Fe1 Fe2 C4 168.50(10) . . . . ? Te1 Fe1 Fe2 C4 -74.89(8) . . . . ? C3 Fe1 Fe2 C9 79.8(5) . . . . ? C2 Fe1 Fe2 C9 -155.29(12) . . . . ? C1 Fe1 Fe2 C9 -62.71(12) . . . . ? C10 Fe1 Fe2 C9 -22.38(11) . . . . ? Te1 Fe1 Fe2 C9 94.24(9) . . . . ? C3 Fe1 Fe2 C8 51.9(5) . . . . ? C2 Fe1 Fe2 C8 176.73(10) . . . . ? C1 Fe1 Fe2 C8 -90.69(10) . . . . ? C9 Fe1 Fe2 C8 -27.99(11) . . . . ? C10 Fe1 Fe2 C8 -50.36(9) . . . . ? Te1 Fe1 Fe2 C8 66.25(6) . . . . ? C3 Fe1 Fe2 C7 12.7(5) . . . . ? C2 Fe1 Fe2 C7 137.61(10) . . . . ? C1 Fe1 Fe2 C7 -129.82(10) . . . . ? C9 Fe1 Fe2 C7 -67.11(11) . . . . ? C10 Fe1 Fe2 C7 -89.48(9) . . . . ? Te1 Fe1 Fe2 C7 27.13(6) . . . . ? C3 Fe1 Te1 C31 49.39(11) . . . . ? C2 Fe1 Te1 C31 145.03(11) . . . . ? C1 Fe1 Te1 C31 -61.54(18) . . . . ? C9 Fe1 Te1 C31 -80.50(9) . . . . ? C10 Fe1 Te1 C31 -54.94(10) . . . . ? Fe2 Fe1 Te1 C31 -128.04(7) . . . . ? C3 Fe1 Te1 C7 149.90(10) . . . . ? C2 Fe1 Te1 C7 -114.46(11) . . . . ? C1 Fe1 Te1 C7 38.98(18) . . . . ? C9 Fe1 Te1 C7 20.01(9) . . . . ? C10 Fe1 Te1 C7 45.57(9) . . . . ? Fe2 Fe1 Te1 C7 -27.53(6) . . . . ? C3 Fe1 C1 O1 69.0(4) . . . . ? C2 Fe1 C1 O1 -24.9(4) . . . . ? C9 Fe1 C1 O1 -160.3(4) . . . . ? C10 Fe1 C1 O1 170.9(4) . . . . ? Te1 Fe1 C1 O1 179.9(2) . . . . ? Fe2 Fe1 C1 O1 -117.3(3) . . . . ? C3 Fe1 C1 C10 -101.89(15) . . . . ? C2 Fe1 C1 C10 164.26(14) . . . . ? C9 Fe1 C1 C10 28.79(13) . . . . ? Te1 Fe1 C1 C10 9.1(2) . . . . ? Fe2 Fe1 C1 C10 71.83(12) . . . . ? C3 Fe1 C2 O2 -85.4(19) . . . . ? C1 Fe1 C2 O2 9.2(19) . . . . ? C9 Fe1 C2 O2 77.8(19) . . . . ? C10 Fe1 C2 O2 23.6(19) . . . . ? Te1 Fe1 C2 O2 178(100) . . . . ? Fe2 Fe1 C2 O2 103.1(19) . . . . ? C2 Fe1 C3 O3 73(8) . . . . ? C1 Fe1 C3 O3 -19(8) . . . . ? C9 Fe1 C3 O3 -91(8) . . . . ? C10 Fe1 C3 O3 -62(8) . . . . ? Te1 Fe1 C3 O3 -176(100) . . . . ? Fe2 Fe1 C3 O3 -162(8) . . . . ? C6 Fe2 C4 O4 25(3) . . . . ? C5 Fe2 C4 O4 -66(3) . . . . ? C9 Fe2 C4 O4 -169(3) . . . . ? C8 Fe2 C4 O4 133(3) . . . . ? C7 Fe2 C4 O4 119(3) . . . . ? Fe1 Fe2 C4 O4 -158(3) . . . . ? C6 Fe2 C5 O5 66(5) . . . . ? C4 Fe2 C5 O5 158(5) . . . . ? C9 Fe2 C5 O5 -68(5) . . . . ? C8 Fe2 C5 O5 -36(5) . . . . ? C7 Fe2 C5 O5 -35(5) . . . . ? Fe1 Fe2 C5 O5 -116(5) . . . . ? C5 Fe2 C6 O6 94(4) . . . . ? C4 Fe2 C6 O6 -8(4) . . . . ? C9 Fe2 C6 O6 -174(4) . . . . ? C8 Fe2 C6 O6 -149(4) . . . . ? C7 Fe2 C6 O6 -110(4) . . . . ? Fe1 Fe2 C6 O6 -59(4) . . . . ? C31 Te1 C7 C8 74.03(18) . . . . ? Fe1 Te1 C7 C8 -33.86(16) . . . . ? C31 Te1 C7 C11 -82.23(18) . . . . ? Fe1 Te1 C7 C11 169.89(17) . . . . ? C31 Te1 C7 Fe2 141.67(9) . . . . ? Fe1 Te1 C7 Fe2 33.78(6) . . . . ? C6 Fe2 C7 C8 -101.89(15) . . . . ? C5 Fe2 C7 C8 -1.6(3) . . . . ? C4 Fe2 C7 C8 165.30(15) . . . . ? C9 Fe2 C7 C8 33.70(14) . . . . ? Fe1 Fe2 C7 C8 80.99(13) . . . . ? C6 Fe2 C7 C11 11.5(2) . . . . ? C5 Fe2 C7 C11 111.7(3) . . . . ? C4 Fe2 C7 C11 -81.3(2) . . . . ? C9 Fe2 C7 C11 147.1(2) . . . . ? C8 Fe2 C7 C11 113.4(2) . . . . ? Fe1 Fe2 C7 C11 -165.65(19) . . . . ? C6 Fe2 C7 Te1 144.67(10) . . . . ? C5 Fe2 C7 Te1 -115.1(3) . . . . ? C4 Fe2 C7 Te1 51.86(11) . . . . ? C9 Fe2 C7 Te1 -79.74(10) . . . . ? C8 Fe2 C7 Te1 -113.44(16) . . . . ? Fe1 Fe2 C7 Te1 -32.45(6) . . . . ? C11 C7 C8 C9 -171.3(2) . . . . ? Te1 C7 C8 C9 32.9(2) . . . . ? Fe2 C7 C8 C9 -54.03(17) . . . . ? C11 C7 C8 Fe2 -117.3(2) . . . . ? Te1 C7 C8 Fe2 86.95(13) . . . . ? C6 Fe2 C8 C9 -150.80(14) . . . . ? C5 Fe2 C8 C9 -54.54(17) . . . . ? C4 Fe2 C8 C9 104.12(18) . . . . ? C7 Fe2 C8 C9 126.2(2) . . . . ? Fe1 Fe2 C8 C9 32.97(12) . . . . ? C6 Fe2 C8 C7 82.99(15) . . . . ? C5 Fe2 C8 C7 179.24(15) . . . . ? C4 Fe2 C8 C7 -22.1(2) . . . . ? C9 Fe2 C8 C7 -126.2(2) . . . . ? Fe1 Fe2 C8 C7 -93.25(13) . . . . ? C7 C8 C9 C10 -139.7(3) . . . . ? Fe2 C8 C9 C10 162.0(4) . . . . ? C7 C8 C9 Fe2 58.30(17) . . . . ? C7 C8 C9 Fe1 -10.1(3) . . . . ? Fe2 C8 C9 Fe1 -68.41(17) . . . . ? C6 Fe2 C9 C10 -123.2(3) . . . . ? C5 Fe2 C9 C10 -31.4(3) . . . . ? C4 Fe2 C9 C10 76.1(3) . . . . ? C8 Fe2 C9 C10 -164.7(3) . . . . ? C7 Fe2 C9 C10 162.4(3) . . . . ? Fe1 Fe2 C9 C10 61.3(3) . . . . ? C6 Fe2 C9 C8 41.45(19) . . . . ? C5 Fe2 C9 C8 133.29(16) . . . . ? C4 Fe2 C9 C8 -119.19(17) . . . . ? C7 Fe2 C9 C8 -32.89(13) . . . . ? Fe1 Fe2 C9 C8 -134.04(16) . . . . ? C6 Fe2 C9 Fe1 175.49(11) . . . . ? C5 Fe2 C9 Fe1 -92.67(11) . . . . ? C4 Fe2 C9 Fe1 14.85(17) . . . . ? C8 Fe2 C9 Fe1 134.04(16) . . . . ? C7 Fe2 C9 Fe1 101.15(9) . . . . ? C3 Fe1 C9 C10 50.23(19) . . . . ? C2 Fe1 C9 C10 -107.68(17) . . . . ? C1 Fe1 C9 C10 -31.14(14) . . . . ? Te1 Fe1 C9 C10 140.53(13) . . . . ? Fe2 Fe1 C9 C10 -143.12(17) . . . . ? C3 Fe1 C9 C8 -102.9(2) . . . . ? C2 Fe1 C9 C8 99.2(2) . . . . ? C1 Fe1 C9 C8 175.8(2) . . . . ? C10 Fe1 C9 C8 -153.1(3) . . . . ? Te1 Fe1 C9 C8 -12.6(2) . . . . ? Fe2 Fe1 C9 C8 63.77(19) . . . . ? C3 Fe1 C9 Fe2 -166.65(11) . . . . ? C2 Fe1 C9 Fe2 35.44(16) . . . . ? C1 Fe1 C9 Fe2 111.98(10) . . . . ? C10 Fe1 C9 Fe2 143.12(17) . . . . ? Te1 Fe1 C9 Fe2 -76.34(6) . . . . ? C8 C9 C10 C21 23.4(5) . . . . ? Fe2 C9 C10 C21 176.90(19) . . . . ? Fe1 C9 C10 C21 -118.8(2) . . . . ? C8 C9 C10 C1 -175.2(3) . . . . ? Fe2 C9 C10 C1 -21.7(3) . . . . ? Fe1 C9 C10 C1 42.57(17) . . . . ? C8 C9 C10 Fe1 142.2(4) . . . . ? Fe2 C9 C10 Fe1 -64.3(2) . . . . ? O1 C1 C10 C9 142.4(3) . . . . ? Fe1 C1 C10 C9 -45.16(17) . . . . ? O1 C1 C10 C21 -55.2(4) . . . . ? Fe1 C1 C10 C21 117.2(2) . . . . ? O1 C1 C10 Fe1 -172.4(4) . . . . ? C3 Fe1 C10 C9 -143.17(15) . . . . ? C2 Fe1 C10 C9 111.01(17) . . . . ? C1 Fe1 C10 C9 132.6(2) . . . . ? Te1 Fe1 C10 C9 -43.19(14) . . . . ? Fe2 Fe1 C10 C9 26.53(12) . . . . ? C3 Fe1 C10 C21 -25.0(2) . . . . ? C2 Fe1 C10 C21 -130.8(2) . . . . ? C1 Fe1 C10 C21 -109.2(3) . . . . ? C9 Fe1 C10 C21 118.2(3) . . . . ? Te1 Fe1 C10 C21 75.0(2) . . . . ? Fe2 Fe1 C10 C21 144.7(2) . . . . ? C3 Fe1 C10 C1 84.19(15) . . . . ? C2 Fe1 C10 C1 -21.6(2) . . . . ? C9 Fe1 C10 C1 -132.6(2) . . . . ? Te1 Fe1 C10 C1 -175.82(12) . . . . ? Fe2 Fe1 C10 C1 -106.11(13) . . . . ? C8 C7 C11 C12 28.5(3) . . . . ? Te1 C7 C11 C12 -177.00(18) . . . . ? Fe2 C7 C11 C12 -53.5(3) . . . . ? C8 C7 C11 C15 -149.7(2) . . . . ? Te1 C7 C11 C15 4.8(3) . . . . ? Fe2 C7 C11 C15 128.3(2) . . . . ? C8 C7 C11 Fe3 -59.3(3) . . . . ? Te1 C7 C11 Fe3 95.2(2) . . . . ? Fe2 C7 C11 Fe3 -141.35(13) . . . . ? C16 Fe3 C11 C12 -87.19(15) . . . . ? C17 Fe3 C11 C12 -130.57(14) . . . . ? C20 Fe3 C11 C12 -52.2(2) . . . . ? C13 Fe3 C11 C12 37.51(14) . . . . ? C19 Fe3 C11 C12 163.0(6) . . . . ? C18 Fe3 C11 C12 -169.51(15) . . . . ? C15 Fe3 C11 C12 118.06(19) . . . . ? C14 Fe3 C11 C12 81.10(15) . . . . ? C12 Fe3 C11 C15 -118.06(19) . . . . ? C16 Fe3 C11 C15 154.75(14) . . . . ? C17 Fe3 C11 C15 111.37(15) . . . . ? C20 Fe3 C11 C15 -170.29(18) . . . . ? C13 Fe3 C11 C15 -80.56(14) . . . . ? C19 Fe3 C11 C15 44.9(7) . . . . ? C18 Fe3 C11 C15 72.43(18) . . . . ? C14 Fe3 C11 C15 -36.96(14) . . . . ? C12 Fe3 C11 C7 119.8(2) . . . . ? C16 Fe3 C11 C7 32.6(2) . . . . ? C17 Fe3 C11 C7 -10.8(2) . . . . ? C20 Fe3 C11 C7 67.5(3) . . . . ? C13 Fe3 C11 C7 157.3(2) . . . . ? C19 Fe3 C11 C7 -77.3(7) . . . . ? C18 Fe3 C11 C7 -49.7(2) . . . . ? C15 Fe3 C11 C7 -122.2(2) . . . . ? C14 Fe3 C11 C7 -159.1(2) . . . . ? C15 C11 C12 C13 -0.3(3) . . . . ? C7 C11 C12 C13 -178.8(2) . . . . ? Fe3 C11 C12 C13 -59.99(17) . . . . ? C15 C11 C12 Fe3 59.71(15) . . . . ? C7 C11 C12 Fe3 -118.8(2) . . . . ? C16 Fe3 C12 C13 -131.46(16) . . . . ? C17 Fe3 C12 C13 -170.23(16) . . . . ? C20 Fe3 C12 C13 -88.59(17) . . . . ? C19 Fe3 C12 C13 -55.6(3) . . . . ? C11 Fe3 C12 C13 119.4(2) . . . . ? C18 Fe3 C12 C13 169.2(6) . . . . ? C15 Fe3 C12 C13 80.99(16) . . . . ? C14 Fe3 C12 C13 37.52(16) . . . . ? C16 Fe3 C12 C11 109.09(15) . . . . ? C17 Fe3 C12 C11 70.32(18) . . . . ? C20 Fe3 C12 C11 151.97(14) . . . . ? C13 Fe3 C12 C11 -119.4(2) . . . . ? C19 Fe3 C12 C11 -175.08(18) . . . . ? C18 Fe3 C12 C11 49.7(6) . . . . ? C15 Fe3 C12 C11 -38.45(13) . . . . ? C14 Fe3 C12 C11 -81.93(15) . . . . ? C11 C12 C13 C14 0.5(3) . . . . ? Fe3 C12 C13 C14 -59.47(17) . . . . ? C11 C12 C13 Fe3 59.93(16) . . . . ? C16 Fe3 C13 C12 67.9(2) . . . . ? C17 Fe3 C13 C12 40.5(6) . . . . ? C20 Fe3 C13 C12 107.59(17) . . . . ? C19 Fe3 C13 C12 150.34(16) . . . . ? C11 Fe3 C13 C12 -37.88(15) . . . . ? C18 Fe3 C13 C12 -176.2(2) . . . . ? C15 Fe3 C13 C12 -82.07(16) . . . . ? C14 Fe3 C13 C12 -119.4(2) . . . . ? C12 Fe3 C13 C14 119.4(2) . . . . ? C16 Fe3 C13 C14 -172.70(16) . . . . ? C17 Fe3 C13 C14 159.8(5) . . . . ? C20 Fe3 C13 C14 -133.06(17) . . . . ? C19 Fe3 C13 C14 -90.31(18) . . . . ? C11 Fe3 C13 C14 81.48(16) . . . . ? C18 Fe3 C13 C14 -56.9(3) . . . . ? C15 Fe3 C13 C14 37.28(15) . . . . ? C12 C13 C14 C15 -0.5(3) . . . . ? Fe3 C13 C14 C15 -59.23(17) . . . . ? C12 C13 C14 Fe3 58.77(17) . . . . ? C12 Fe3 C14 C15 81.92(15) . . . . ? C16 Fe3 C14 C15 149.4(5) . . . . ? C17 Fe3 C14 C15 -52.4(3) . . . . ? C20 Fe3 C14 C15 -173.66(15) . . . . ? C13 Fe3 C14 C15 119.6(2) . . . . ? C19 Fe3 C14 C15 -132.90(15) . . . . ? C11 Fe3 C14 C15 37.57(13) . . . . ? C18 Fe3 C14 C15 -89.38(17) . . . . ? C12 Fe3 C14 C13 -37.71(16) . . . . ? C16 Fe3 C14 C13 29.8(6) . . . . ? C17 Fe3 C14 C13 -172.0(2) . . . . ? C20 Fe3 C14 C13 66.7(2) . . . . ? C19 Fe3 C14 C13 107.47(17) . . . . ? C11 Fe3 C14 C13 -82.06(16) . . . . ? C18 Fe3 C14 C13 150.99(17) . . . . ? C15 Fe3 C14 C13 -119.6(2) . . . . ? C13 C14 C15 C11 0.3(3) . . . . ? Fe3 C14 C15 C11 -58.67(16) . . . . ? C13 C14 C15 Fe3 58.96(17) . . . . ? C12 C11 C15 C14 0.0(3) . . . . ? C7 C11 C15 C14 178.5(2) . . . . ? Fe3 C11 C15 C14 59.02(17) . . . . ? C12 C11 C15 Fe3 -59.02(16) . . . . ? C7 C11 C15 Fe3 119.5(2) . . . . ? C12 Fe3 C15 C14 -81.43(15) . . . . ? C16 Fe3 C15 C14 -168.70(19) . . . . ? C17 Fe3 C15 C14 153.52(15) . . . . ? C20 Fe3 C15 C14 28.6(6) . . . . ? C13 Fe3 C15 C14 -37.47(14) . . . . ? C19 Fe3 C15 C14 68.63(19) . . . . ? C11 Fe3 C15 C14 -120.01(19) . . . . ? C18 Fe3 C15 C14 109.56(16) . . . . ? C12 Fe3 C15 C11 38.58(13) . . . . ? C16 Fe3 C15 C11 -48.7(2) . . . . ? C17 Fe3 C15 C11 -86.47(16) . . . . ? C20 Fe3 C15 C11 148.6(6) . . . . ? C13 Fe3 C15 C11 82.54(14) . . . . ? C19 Fe3 C15 C11 -171.37(15) . . . . ? C18 Fe3 C15 C11 -130.44(15) . . . . ? C14 Fe3 C15 C11 120.01(19) . . . . ? C12 Fe3 C16 C20 108.24(17) . . . . ? C17 Fe3 C16 C20 -119.1(2) . . . . ? C13 Fe3 C16 C20 69.0(2) . . . . ? C19 Fe3 C16 C20 -37.57(17) . . . . ? C11 Fe3 C16 C20 151.60(15) . . . . ? C18 Fe3 C16 C20 -81.28(18) . . . . ? C15 Fe3 C16 C20 -175.42(18) . . . . ? C14 Fe3 C16 C20 44.4(6) . . . . ? C12 Fe3 C16 C17 -132.66(17) . . . . ? C20 Fe3 C16 C17 119.1(2) . . . . ? C13 Fe3 C16 C17 -171.85(16) . . . . ? C19 Fe3 C16 C17 81.53(18) . . . . ? C11 Fe3 C16 C17 -89.29(17) . . . . ? C18 Fe3 C16 C17 37.83(17) . . . . ? C15 Fe3 C16 C17 -56.3(3) . . . . ? C14 Fe3 C16 C17 163.5(5) . . . . ? C20 C16 C17 C18 -0.3(3) . . . . ? Fe3 C16 C17 C18 -59.92(17) . . . . ? C20 C16 C17 Fe3 59.66(18) . . . . ? C12 Fe3 C17 C18 -174.45(16) . . . . ? C16 Fe3 C17 C18 118.8(2) . . . . ? C20 Fe3 C17 C18 81.01(18) . . . . ? C13 Fe3 C17 C18 152.0(5) . . . . ? C19 Fe3 C17 C18 37.34(17) . . . . ? C11 Fe3 C17 C18 -133.72(17) . . . . ? C15 Fe3 C17 C18 -90.10(18) . . . . ? C14 Fe3 C17 C18 -54.7(3) . . . . ? C12 Fe3 C17 C16 66.8(2) . . . . ? C20 Fe3 C17 C16 -37.76(17) . . . . ? C13 Fe3 C17 C16 33.2(6) . . . . ? C19 Fe3 C17 C16 -81.43(18) . . . . ? C11 Fe3 C17 C16 107.51(17) . . . . ? C18 Fe3 C17 C16 -118.8(2) . . . . ? C15 Fe3 C17 C16 151.12(16) . . . . ? C14 Fe3 C17 C16 -173.5(2) . . . . ? C16 C17 C18 C19 0.5(3) . . . . ? Fe3 C17 C18 C19 -59.07(18) . . . . ? C16 C17 C18 Fe3 59.53(17) . . . . ? C12 Fe3 C18 C17 24.5(7) . . . . ? C16 Fe3 C18 C17 -38.02(17) . . . . ? C20 Fe3 C18 C17 -82.02(18) . . . . ? C13 Fe3 C18 C17 -169.4(2) . . . . ? C19 Fe3 C18 C17 -119.7(2) . . . . ? C11 Fe3 C18 C17 66.8(2) . . . . ? C15 Fe3 C18 C17 108.73(17) . . . . ? C14 Fe3 C18 C17 152.50(16) . . . . ? C12 Fe3 C18 C19 144.2(6) . . . . ? C16 Fe3 C18 C19 81.66(18) . . . . ? C17 Fe3 C18 C19 119.7(2) . . . . ? C20 Fe3 C18 C19 37.66(17) . . . . ? C13 Fe3 C18 C19 -49.7(3) . . . . ? C11 Fe3 C18 C19 -173.56(15) . . . . ? C15 Fe3 C18 C19 -131.59(17) . . . . ? C14 Fe3 C18 C19 -87.82(19) . . . . ? C17 C18 C19 C20 -0.5(3) . . . . ? Fe3 C18 C19 C20 -59.40(19) . . . . ? C17 C18 C19 Fe3 58.90(18) . . . . ? C12 Fe3 C19 C20 -49.7(3) . . . . ? C16 Fe3 C19 C20 37.77(16) . . . . ? C17 Fe3 C19 C20 81.75(18) . . . . ? C13 Fe3 C19 C20 -86.56(18) . . . . ? C11 Fe3 C19 C20 151.3(6) . . . . ? C18 Fe3 C19 C20 119.1(2) . . . . ? C15 Fe3 C19 C20 -170.00(15) . . . . ? C14 Fe3 C19 C20 -130.21(17) . . . . ? C12 Fe3 C19 C18 -168.83(18) . . . . ? C16 Fe3 C19 C18 -81.36(18) . . . . ? C17 Fe3 C19 C18 -37.39(16) . . . . ? C20 Fe3 C19 C18 -119.1(2) . . . . ? C13 Fe3 C19 C18 154.31(16) . . . . ? C11 Fe3 C19 C18 32.1(7) . . . . ? C15 Fe3 C19 C18 70.9(2) . . . . ? C14 Fe3 C19 C18 110.66(17) . . . . ? C18 C19 C20 C16 0.3(3) . . . . ? Fe3 C19 C20 C16 -59.25(19) . . . . ? C18 C19 C20 Fe3 59.58(19) . . . . ? C17 C16 C20 C19 0.0(3) . . . . ? Fe3 C16 C20 C19 59.57(19) . . . . ? C17 C16 C20 Fe3 -59.62(17) . . . . ? C12 Fe3 C20 C19 153.17(16) . . . . ? C16 Fe3 C20 C19 -119.2(2) . . . . ? C17 Fe3 C20 C19 -81.41(18) . . . . ? C13 Fe3 C20 C19 110.04(17) . . . . ? C11 Fe3 C20 C19 -171.96(18) . . . . ? C18 Fe3 C20 C19 -37.66(17) . . . . ? C15 Fe3 C20 C19 47.2(6) . . . . ? C14 Fe3 C20 C19 71.3(2) . . . . ? C12 Fe3 C20 C16 -87.63(17) . . . . ? C17 Fe3 C20 C16 37.79(16) . . . . ? C13 Fe3 C20 C16 -130.76(16) . . . . ? C19 Fe3 C20 C16 119.2(2) . . . . ? C11 Fe3 C20 C16 -52.8(3) . . . . ? C18 Fe3 C20 C16 81.54(17) . . . . ? C15 Fe3 C20 C16 166.4(5) . . . . ? C14 Fe3 C20 C16 -169.49(15) . . . . ? C9 C10 C21 C25 -15.3(4) . . . . ? C1 C10 C21 C25 -174.5(2) . . . . ? Fe1 C10 C21 C25 -100.0(3) . . . . ? C9 C10 C21 C22 166.0(2) . . . . ? C1 C10 C21 C22 6.8(4) . . . . ? Fe1 C10 C21 C22 81.3(3) . . . . ? C9 C10 C21 Fe4 -106.2(3) . . . . ? C1 C10 C21 Fe4 94.5(3) . . . . ? Fe1 C10 C21 Fe4 169.09(12) . . . . ? C28 Fe4 C21 C25 -155.90(15) . . . . ? C29 Fe4 C21 C25 171.5(2) . . . . ? C27 Fe4 C21 C25 -113.27(16) . . . . ? C26 Fe4 C21 C25 -73.41(19) . . . . ? C22 Fe4 C21 C25 118.5(2) . . . . ? C30 Fe4 C21 C25 -46.3(5) . . . . ? C24 Fe4 C21 C25 37.53(15) . . . . ? C23 Fe4 C21 C25 81.12(15) . . . . ? C28 Fe4 C21 C22 85.57(17) . . . . ? C29 Fe4 C21 C22 52.9(3) . . . . ? C27 Fe4 C21 C22 128.20(16) . . . . ? C26 Fe4 C21 C22 168.06(16) . . . . ? C25 Fe4 C21 C22 -118.5(2) . . . . ? C30 Fe4 C21 C22 -164.8(4) . . . . ? C24 Fe4 C21 C22 -81.01(15) . . . . ? C23 Fe4 C21 C22 -37.41(14) . . . . ? C28 Fe4 C21 C10 -32.6(3) . . . . ? C29 Fe4 C21 C10 -65.2(3) . . . . ? C27 Fe4 C21 C10 10.0(3) . . . . ? C26 Fe4 C21 C10 49.9(3) . . . . ? C22 Fe4 C21 C10 -118.2(3) . . . . ? C25 Fe4 C21 C10 123.3(3) . . . . ? C30 Fe4 C21 C10 77.0(5) . . . . ? C24 Fe4 C21 C10 160.8(2) . . . . ? C23 Fe4 C21 C10 -155.6(2) . . . . ? C25 C21 C22 C23 -0.7(3) . . . . ? C10 C21 C22 C23 178.2(2) . . . . ? Fe4 C21 C22 C23 59.27(17) . . . . ? C25 C21 C22 Fe4 -59.98(16) . . . . ? C10 C21 C22 Fe4 119.0(2) . . . . ? C21 Fe4 C22 C23 -119.5(2) . . . . ? C28 Fe4 C22 C23 128.42(16) . . . . ? C29 Fe4 C22 C23 85.68(18) . . . . ? C27 Fe4 C22 C23 168.84(16) . . . . ? C26 Fe4 C22 C23 -161.3(4) . . . . ? C25 Fe4 C22 C23 -81.29(15) . . . . ? C30 Fe4 C22 C23 52.5(3) . . . . ? C24 Fe4 C22 C23 -37.38(14) . . . . ? C28 Fe4 C22 C21 -112.13(16) . . . . ? C29 Fe4 C22 C21 -154.87(16) . . . . ? C27 Fe4 C22 C21 -71.71(19) . . . . ? C26 Fe4 C22 C21 -41.9(5) . . . . ? C25 Fe4 C22 C21 38.16(14) . . . . ? C30 Fe4 C22 C21 171.9(2) . . . . ? C24 Fe4 C22 C21 82.07(15) . . . . ? C23 Fe4 C22 C21 119.5(2) . . . . ? C21 C22 C23 C24 0.4(3) . . . . ? Fe4 C22 C23 C24 59.10(17) . . . . ? C21 C22 C23 Fe4 -58.74(16) . . . . ? C21 Fe4 C23 C24 -81.71(16) . . . . ? C28 Fe4 C23 C24 168.88(16) . . . . ? C29 Fe4 C23 C24 127.84(17) . . . . ? C27 Fe4 C23 C24 -158.6(4) . . . . ? C26 Fe4 C23 C24 50.5(3) . . . . ? C22 Fe4 C23 C24 -119.7(2) . . . . ? C25 Fe4 C23 C24 -37.57(15) . . . . ? C30 Fe4 C23 C24 85.23(19) . . . . ? C21 Fe4 C23 C22 37.97(14) . . . . ? C28 Fe4 C23 C22 -71.45(19) . . . . ? C29 Fe4 C23 C22 -112.49(17) . . . . ? C27 Fe4 C23 C22 -38.9(5) . . . . ? C26 Fe4 C23 C22 170.1(2) . . . . ? C25 Fe4 C23 C22 82.10(15) . . . . ? C30 Fe4 C23 C22 -155.10(17) . . . . ? C24 Fe4 C23 C22 119.7(2) . . . . ? C22 C23 C24 C25 0.1(3) . . . . ? Fe4 C23 C24 C25 59.11(17) . . . . ? C22 C23 C24 Fe4 -58.98(17) . . . . ? C21 Fe4 C24 C23 81.89(16) . . . . ? C28 Fe4 C24 C23 -39.2(6) . . . . ? C29 Fe4 C24 C23 -72.7(2) . . . . ? C27 Fe4 C24 C23 169.0(2) . . . . ? C26 Fe4 C24 C23 -156.04(16) . . . . ? C22 Fe4 C24 C23 37.46(14) . . . . ? C25 Fe4 C24 C23 119.6(2) . . . . ? C30 Fe4 C24 C23 -113.23(18) . . . . ? C21 Fe4 C24 C25 -37.73(16) . . . . ? C28 Fe4 C24 C25 -158.9(5) . . . . ? C29 Fe4 C24 C25 167.68(18) . . . . ? C27 Fe4 C24 C25 49.4(3) . . . . ? C26 Fe4 C24 C25 84.34(19) . . . . ? C22 Fe4 C24 C25 -82.17(17) . . . . ? C30 Fe4 C24 C25 127.15(18) . . . . ? C23 Fe4 C24 C25 -119.6(2) . . . . ? C23 C24 C25 C21 -0.6(3) . . . . ? Fe4 C24 C25 C21 58.65(16) . . . . ? C23 C24 C25 Fe4 -59.22(17) . . . . ? C22 C21 C25 C24 0.8(3) . . . . ? C10 C21 C25 C24 -178.1(2) . . . . ? Fe4 C21 C25 C24 -59.03(17) . . . . ? C22 C21 C25 Fe4 59.82(16) . . . . ? C10 C21 C25 Fe4 -119.1(2) . . . . ? C21 Fe4 C25 C24 119.5(2) . . . . ? C28 Fe4 C25 C24 169.4(2) . . . . ? C29 Fe4 C25 C24 -43.8(6) . . . . ? C27 Fe4 C25 C24 -156.33(18) . . . . ? C26 Fe4 C25 C24 -113.65(18) . . . . ? C22 Fe4 C25 C24 81.12(17) . . . . ? C30 Fe4 C25 C24 -73.7(2) . . . . ? C23 Fe4 C25 C24 37.38(16) . . . . ? C28 Fe4 C25 C21 49.9(3) . . . . ? C29 Fe4 C25 C21 -163.3(5) . . . . ? C27 Fe4 C25 C21 84.16(18) . . . . ? C26 Fe4 C25 C21 126.83(16) . . . . ? C22 Fe4 C25 C21 -38.39(14) . . . . ? C30 Fe4 C25 C21 166.81(16) . . . . ? C24 Fe4 C25 C21 -119.5(2) . . . . ? C23 Fe4 C25 C21 -82.14(16) . . . . ? C21 Fe4 C26 C30 169.89(19) . . . . ? C28 Fe4 C26 C30 -81.2(2) . . . . ? C29 Fe4 C26 C30 -37.3(2) . . . . ? C27 Fe4 C26 C30 -119.0(3) . . . . ? C22 Fe4 C26 C30 -156.5(4) . . . . ? C25 Fe4 C26 C30 128.5(2) . . . . ? C24 Fe4 C26 C30 85.4(2) . . . . ? C23 Fe4 C26 C30 50.5(3) . . . . ? C21 Fe4 C26 C27 -71.1(2) . . . . ? C28 Fe4 C26 C27 37.77(18) . . . . ? C29 Fe4 C26 C27 81.7(2) . . . . ? C22 Fe4 C26 C27 -37.4(6) . . . . ? C25 Fe4 C26 C27 -112.49(18) . . . . ? C30 Fe4 C26 C27 119.0(3) . . . . ? C24 Fe4 C26 C27 -155.59(17) . . . . ? C23 Fe4 C26 C27 169.5(2) . . . . ? C30 C26 C27 C28 0.4(3) . . . . ? Fe4 C26 C27 C28 -59.50(19) . . . . ? C30 C26 C27 Fe4 59.9(2) . . . . ? C21 Fe4 C27 C26 128.12(18) . . . . ? C28 Fe4 C27 C26 -119.1(3) . . . . ? C29 Fe4 C27 C26 -81.1(2) . . . . ? C22 Fe4 C27 C26 169.08(17) . . . . ? C25 Fe4 C27 C26 85.0(2) . . . . ? C30 Fe4 C27 C26 -37.58(19) . . . . ? C24 Fe4 C27 C26 50.8(3) . . . . ? C23 Fe4 C27 C26 -159.8(4) . . . . ? C21 Fe4 C27 C28 -112.77(19) . . . . ? C29 Fe4 C27 C28 38.1(2) . . . . ? C26 Fe4 C27 C28 119.1(3) . . . . ? C22 Fe4 C27 C28 -71.8(2) . . . . ? C25 Fe4 C27 C28 -155.87(18) . . . . ? C30 Fe4 C27 C28 81.5(2) . . . . ? C24 Fe4 C27 C28 169.9(2) . . . . ? C23 Fe4 C27 C28 -40.7(5) . . . . ? C26 C27 C28 C29 -0.2(3) . . . . ? Fe4 C27 C28 C29 -59.84(19) . . . . ? C26 C27 C28 Fe4 59.6(2) . . . . ? C21 Fe4 C28 C29 -157.20(19) . . . . ? C27 Fe4 C28 C29 118.5(3) . . . . ? C26 Fe4 C28 C29 80.9(2) . . . . ? C22 Fe4 C28 C29 -113.6(2) . . . . ? C25 Fe4 C28 C29 168.2(2) . . . . ? C30 Fe4 C28 C29 37.4(2) . . . . ? C24 Fe4 C28 C29 -41.7(6) . . . . ? C23 Fe4 C28 C29 -73.2(2) . . . . ? C21 Fe4 C28 C27 84.3(2) . . . . ? C29 Fe4 C28 C27 -118.5(3) . . . . ? C26 Fe4 C28 C27 -37.56(19) . . . . ? C22 Fe4 C28 C27 127.96(18) . . . . ? C25 Fe4 C28 C27 49.8(3) . . . . ? C30 Fe4 C28 C27 -81.1(2) . . . . ? C24 Fe4 C28 C27 -160.2(5) . . . . ? C23 Fe4 C28 C27 168.36(18) . . . . ? C27 C28 C29 C30 0.0(3) . . . . ? Fe4 C28 C29 C30 -59.9(2) . . . . ? C27 C28 C29 Fe4 59.84(19) . . . . ? C21 Fe4 C29 C30 166.4(2) . . . . ? C28 Fe4 C29 C30 119.1(3) . . . . ? C27 Fe4 C29 C30 81.1(2) . . . . ? C26 Fe4 C29 C30 37.4(2) . . . . ? C22 Fe4 C29 C30 -156.81(18) . . . . ? C25 Fe4 C29 C30 -37.4(6) . . . . ? C24 Fe4 C29 C30 -72.6(2) . . . . ? C23 Fe4 C29 C30 -113.5(2) . . . . ? C21 Fe4 C29 C28 47.2(3) . . . . ? C27 Fe4 C29 C28 -38.06(19) . . . . ? C26 Fe4 C29 C28 -81.8(2) . . . . ? C22 Fe4 C29 C28 84.1(2) . . . . ? C25 Fe4 C29 C28 -156.5(4) . . . . ? C30 Fe4 C29 C28 -119.1(3) . . . . ? C24 Fe4 C29 C28 168.25(18) . . . . ? C23 Fe4 C29 C28 127.32(19) . . . . ? C28 C29 C30 C26 0.3(3) . . . . ? Fe4 C29 C30 C26 -59.3(2) . . . . ? C28 C29 C30 Fe4 59.58(19) . . . . ? C27 C26 C30 C29 -0.4(3) . . . . ? Fe4 C26 C30 C29 59.3(2) . . . . ? C27 C26 C30 Fe4 -59.7(2) . . . . ? C21 Fe4 C30 C29 -153.6(4) . . . . ? C28 Fe4 C30 C29 -37.80(19) . . . . ? C27 Fe4 C30 C29 -81.8(2) . . . . ? C26 Fe4 C30 C29 -119.5(3) . . . . ? C22 Fe4 C30 C29 48.3(3) . . . . ? C25 Fe4 C30 C29 169.25(17) . . . . ? C24 Fe4 C30 C29 127.77(19) . . . . ? C23 Fe4 C30 C29 84.6(2) . . . . ? C21 Fe4 C30 C26 -34.2(6) . . . . ? C28 Fe4 C30 C26 81.7(2) . . . . ? C29 Fe4 C30 C26 119.5(3) . . . . ? C27 Fe4 C30 C26 37.71(19) . . . . ? C22 Fe4 C30 C26 167.7(2) . . . . ? C25 Fe4 C30 C26 -71.3(2) . . . . ? C24 Fe4 C30 C26 -112.8(2) . . . . ? C23 Fe4 C30 C26 -155.96(18) . . . . ? C36 Fe5 C31 C32 78.6(2) . . . . ? C37 Fe5 C31 C32 41.4(4) . . . . ? C38 Fe5 C31 C32 -160.4(4) . . . . ? C40 Fe5 C31 C32 121.86(18) . . . . ? C33 Fe5 C31 C32 -38.05(15) . . . . ? C35 Fe5 C31 C32 -119.2(2) . . . . ? C39 Fe5 C31 C32 163.52(16) . . . . ? C34 Fe5 C31 C32 -81.58(16) . . . . ? C32 Fe5 C31 C35 119.2(2) . . . . ? C36 Fe5 C31 C35 -162.2(2) . . . . ? C37 Fe5 C31 C35 160.6(3) . . . . ? C38 Fe5 C31 C35 -41.2(4) . . . . ? C40 Fe5 C31 C35 -118.98(19) . . . . ? C33 Fe5 C31 C35 81.11(16) . . . . ? C39 Fe5 C31 C35 -77.32(19) . . . . ? C34 Fe5 C31 C35 37.58(15) . . . . ? C32 Fe5 C31 Te1 -117.37(19) . . . . ? C36 Fe5 C31 Te1 -38.8(2) . . . . ? C37 Fe5 C31 Te1 -76.0(4) . . . . ? C38 Fe5 C31 Te1 82.3(4) . . . . ? C40 Fe5 C31 Te1 4.48(19) . . . . ? C33 Fe5 C31 Te1 -155.43(16) . . . . ? C35 Fe5 C31 Te1 123.5(2) . . . . ? C39 Fe5 C31 Te1 46.15(19) . . . . ? C34 Fe5 C31 Te1 161.04(17) . . . . ? C7 Te1 C31 C32 88.5(2) . . . . ? Fe1 Te1 C31 C32 179.32(19) . . . . ? C7 Te1 C31 C35 -96.9(2) . . . . ? Fe1 Te1 C31 C35 -6.1(2) . . . . ? C7 Te1 C31 Fe5 173.86(12) . . . . ? Fe1 Te1 C31 Fe5 -95.34(12) . . . . ? C35 C31 C32 C33 0.3(3) . . . . ? Fe5 C31 C32 C33 60.07(18) . . . . ? Te1 C31 C32 C33 175.82(18) . . . . ? C35 C31 C32 Fe5 -59.79(17) . . . . ? Te1 C31 C32 Fe5 115.75(17) . . . . ? C31 Fe5 C32 C33 -118.6(2) . . . . ? C36 Fe5 C32 C33 121.82(19) . . . . ? C37 Fe5 C32 C33 79.36(19) . . . . ? C38 Fe5 C32 C33 48.2(3) . . . . ? C40 Fe5 C32 C33 162.24(18) . . . . ? C35 Fe5 C32 C33 -80.74(16) . . . . ? C39 Fe5 C32 C33 -170.0(4) . . . . ? C34 Fe5 C32 C33 -37.30(15) . . . . ? C36 Fe5 C32 C31 -119.54(18) . . . . ? C37 Fe5 C32 C31 -162.00(17) . . . . ? C38 Fe5 C32 C31 166.8(2) . . . . ? C40 Fe5 C32 C31 -79.1(2) . . . . ? C33 Fe5 C32 C31 118.6(2) . . . . ? C35 Fe5 C32 C31 37.90(14) . . . . ? C39 Fe5 C32 C31 -51.3(4) . . . . ? C34 Fe5 C32 C31 81.34(15) . . . . ? C31 C32 C33 C34 -0.2(3) . . . . ? Fe5 C32 C33 C34 59.33(19) . . . . ? C31 C32 C33 Fe5 -59.50(18) . . . . ? C31 Fe5 C33 C34 -81.18(15) . . . . ? C32 Fe5 C33 C34 -119.5(2) . . . . ? C36 Fe5 C33 C34 163.99(17) . . . . ? C37 Fe5 C33 C34 123.41(16) . . . . ? C38 Fe5 C33 C34 82.26(17) . . . . ? C40 Fe5 C33 C34 -169.7(3) . . . . ? C35 Fe5 C33 C34 -36.89(14) . . . . ? C39 Fe5 C33 C34 53.4(3) . . . . ? C31 Fe5 C33 C32 38.35(14) . . . . ? C36 Fe5 C33 C32 -76.48(19) . . . . ? C37 Fe5 C33 C32 -117.06(16) . . . . ? C38 Fe5 C33 C32 -158.21(15) . . . . ? C40 Fe5 C33 C32 -50.2(4) . . . . ? C35 Fe5 C33 C32 82.65(15) . . . . ? C39 Fe5 C33 C32 172.9(2) . . . . ? C34 Fe5 C33 C32 119.5(2) . . . . ? C32 C33 C34 C35 0.0(3) . . . . ? Fe5 C33 C34 C35 58.58(18) . . . . ? C32 C33 C34 Fe5 -58.58(19) . . . . ? C31 Fe5 C34 C35 -38.24(15) . . . . ? C32 Fe5 C34 C35 -82.72(16) . . . . ? C36 Fe5 C34 C35 -162.2(3) . . . . ? C37 Fe5 C34 C35 165.85(17) . . . . ? C38 Fe5 C34 C35 124.20(16) . . . . ? C40 Fe5 C34 C35 50.6(4) . . . . ? C33 Fe5 C34 C35 -120.5(2) . . . . ? C39 Fe5 C34 C35 82.62(18) . . . . ? C31 Fe5 C34 C33 82.25(16) . . . . ? C32 Fe5 C34 C33 37.76(15) . . . . ? C36 Fe5 C34 C33 -41.7(4) . . . . ? C37 Fe5 C34 C33 -73.67(19) . . . . ? C38 Fe5 C34 C33 -115.31(16) . . . . ? C40 Fe5 C34 C33 171.1(3) . . . . ? C35 Fe5 C34 C33 120.5(2) . . . . ? C39 Fe5 C34 C33 -156.90(16) . . . . ? C33 C34 C35 C31 0.2(3) . . . . ? Fe5 C34 C35 C31 58.74(17) . . . . ? C33 C34 C35 Fe5 -58.56(19) . . . . ? C32 C31 C35 C34 -0.3(3) . . . . ? Fe5 C31 C35 C34 -59.59(17) . . . . ? Te1 C31 C35 C34 -175.53(18) . . . . ? C32 C31 C35 Fe5 59.31(17) . . . . ? Te1 C31 C35 Fe5 -115.94(19) . . . . ? C31 Fe5 C35 C34 118.9(2) . . . . ? C32 Fe5 C35 C34 80.91(17) . . . . ? C36 Fe5 C35 C34 163.3(4) . . . . ? C37 Fe5 C35 C34 -37.4(4) . . . . ? C38 Fe5 C35 C34 -74.7(2) . . . . ? C40 Fe5 C35 C34 -159.65(17) . . . . ? C33 Fe5 C35 C34 36.90(15) . . . . ? C39 Fe5 C35 C34 -117.07(17) . . . . ? C32 Fe5 C35 C31 -38.01(15) . . . . ? C36 Fe5 C35 C31 44.4(4) . . . . ? C37 Fe5 C35 C31 -156.3(4) . . . . ? C38 Fe5 C35 C31 166.33(16) . . . . ? C40 Fe5 C35 C31 81.42(19) . . . . ? C33 Fe5 C35 C31 -82.02(16) . . . . ? C39 Fe5 C35 C31 124.00(16) . . . . ? C34 Fe5 C35 C31 -118.9(2) . . . . ? C31 Fe5 C36 C40 83.3(2) . . . . ? C32 Fe5 C36 C40 125.63(19) . . . . ? C37 Fe5 C36 C40 -118.9(3) . . . . ? C38 Fe5 C36 C40 -81.0(2) . . . . ? C33 Fe5 C36 C40 167.25(17) . . . . ? C35 Fe5 C36 C40 50.5(4) . . . . ? C39 Fe5 C36 C40 -37.43(18) . . . . ? C34 Fe5 C36 C40 -161.8(3) . . . . ? C31 Fe5 C36 C37 -157.80(19) . . . . ? C32 Fe5 C36 C37 -115.4(2) . . . . ? C38 Fe5 C36 C37 37.9(2) . . . . ? C40 Fe5 C36 C37 118.9(3) . . . . ? C33 Fe5 C36 C37 -73.8(2) . . . . ? C35 Fe5 C36 C37 169.5(3) . . . . ? C39 Fe5 C36 C37 81.5(2) . . . . ? C34 Fe5 C36 C37 -42.8(5) . . . . ? C40 C36 C37 C38 0.0(4) . . . . ? Fe5 C36 C37 C38 -60.0(2) . . . . ? C40 C36 C37 Fe5 60.1(2) . . . . ? C31 Fe5 C37 C38 170.3(3) . . . . ? C32 Fe5 C37 C38 -159.77(18) . . . . ? C36 Fe5 C37 C38 118.5(3) . . . . ? C40 Fe5 C37 C38 80.7(2) . . . . ? C33 Fe5 C37 C38 -118.0(2) . . . . ? C35 Fe5 C37 C38 -49.9(5) . . . . ? C39 Fe5 C37 C38 37.3(2) . . . . ? C34 Fe5 C37 C38 -77.9(2) . . . . ? C31 Fe5 C37 C36 51.9(4) . . . . ? C32 Fe5 C37 C36 81.8(3) . . . . ? C38 Fe5 C37 C36 -118.5(3) . . . . ? C40 Fe5 C37 C36 -37.7(2) . . . . ? C33 Fe5 C37 C36 123.6(2) . . . . ? C35 Fe5 C37 C36 -168.4(4) . . . . ? C39 Fe5 C37 C36 -81.2(2) . . . . ? C34 Fe5 C37 C36 163.7(2) . . . . ? C36 C37 C38 C39 0.0(4) . . . . ? Fe5 C37 C38 C39 -59.7(2) . . . . ? C36 C37 C38 Fe5 59.6(2) . . . . ? C31 Fe5 C38 C37 -166.5(4) . . . . ? C32 Fe5 C38 C37 44.3(4) . . . . ? C36 Fe5 C38 C37 -38.3(2) . . . . ? C40 Fe5 C38 C37 -82.2(2) . . . . ? C33 Fe5 C38 C37 78.4(2) . . . . ? C35 Fe5 C38 C37 161.6(2) . . . . ? C39 Fe5 C38 C37 -119.6(3) . . . . ? C34 Fe5 C38 C37 120.6(2) . . . . ? C31 Fe5 C38 C39 -46.9(4) . . . . ? C32 Fe5 C38 C39 163.9(2) . . . . ? C36 Fe5 C38 C39 81.3(2) . . . . ? C37 Fe5 C38 C39 119.6(3) . . . . ? C40 Fe5 C38 C39 37.4(2) . . . . ? C33 Fe5 C38 C39 -162.04(17) . . . . ? C35 Fe5 C38 C39 -78.8(2) . . . . ? C34 Fe5 C38 C39 -119.75(18) . . . . ? C37 C38 C39 C40 0.0(3) . . . . ? Fe5 C38 C39 C40 -59.1(2) . . . . ? C37 C38 C39 Fe5 59.2(2) . . . . ? C31 Fe5 C39 C40 -76.1(2) . . . . ? C32 Fe5 C39 C40 -36.1(5) . . . . ? C36 Fe5 C39 C40 37.8(2) . . . . ? C37 Fe5 C39 C40 82.0(2) . . . . ? C38 Fe5 C39 C40 119.4(3) . . . . ? C33 Fe5 C39 C40 159.9(3) . . . . ? C35 Fe5 C39 C40 -119.1(2) . . . . ? C34 Fe5 C39 C40 -162.07(19) . . . . ? C31 Fe5 C39 C38 164.47(15) . . . . ? C32 Fe5 C39 C38 -155.5(3) . . . . ? C36 Fe5 C39 C38 -81.7(2) . . . . ? C37 Fe5 C39 C38 -37.45(18) . . . . ? C40 Fe5 C39 C38 -119.4(3) . . . . ? C33 Fe5 C39 C38 40.5(4) . . . . ? C35 Fe5 C39 C38 121.54(17) . . . . ? C34 Fe5 C39 C38 78.5(2) . . . . ? C38 C39 C40 C36 0.0(3) . . . . ? Fe5 C39 C40 C36 -59.1(2) . . . . ? C38 C39 C40 Fe5 59.0(2) . . . . ? C37 C36 C40 C39 0.0(4) . . . . ? Fe5 C36 C40 C39 59.7(2) . . . . ? C37 C36 C40 Fe5 -59.7(2) . . . . ? C31 Fe5 C40 C39 124.49(18) . . . . ? C32 Fe5 C40 C39 167.86(16) . . . . ? C36 Fe5 C40 C39 -119.2(3) . . . . ? C37 Fe5 C40 C39 -81.2(2) . . . . ? C38 Fe5 C40 C39 -37.46(18) . . . . ? C33 Fe5 C40 C39 -154.0(3) . . . . ? C35 Fe5 C40 C39 80.9(2) . . . . ? C34 Fe5 C40 C39 43.9(4) . . . . ? C31 Fe5 C40 C36 -116.29(19) . . . . ? C32 Fe5 C40 C36 -72.9(2) . . . . ? C37 Fe5 C40 C36 38.01(19) . . . . ? C38 Fe5 C40 C36 81.8(2) . . . . ? C33 Fe5 C40 C36 -34.8(5) . . . . ? C35 Fe5 C40 C36 -159.91(17) . . . . ? C39 Fe5 C40 C36 119.2(3) . . . . ? C34 Fe5 C40 C36 163.2(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.455 _refine_diff_density_min -0.466 _refine_diff_density_rms 0.064 _database_code_depnum_ccdc_archive 'CCDC 963172' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_pm102 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H33 Fe3 O3 P' _chemical_formula_weight 820.23 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.4026(4) _cell_length_b 11.2473(3) _cell_length_c 22.2283(5) _cell_angle_alpha 90.00 _cell_angle_beta 108.394(2) _cell_angle_gamma 90.00 _cell_volume 3654.04(16) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4689 _cell_measurement_theta_min 3.2553 _cell_measurement_theta_max 32.1344 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 1.261 _exptl_absorpt_correction_T_min 0.6667 _exptl_absorpt_correction_T_max 0.7113 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(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 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 16.0309 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28099 _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_sigmaI/netI 0.0373 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.21 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6439 _reflns_number_gt 5038 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.0569P)^2^+2.3780P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6439 _refine_ls_number_parameters 469 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0619 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.1263 _refine_ls_wR_factor_gt 0.1133 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.51716(3) 0.45241(4) 0.75139(2) 0.03584(15) Uani 1 1 d . . . Fe2 Fe 0.48447(4) 0.01050(5) 0.67339(3) 0.05120(17) Uani 1 1 d . . . Fe3 Fe 0.68704(4) 0.49204(5) 0.58482(3) 0.05019(17) Uani 1 1 d . . . P1 P 0.49871(6) 0.45898(9) 0.84752(4) 0.0380(2) Uani 1 1 d . . . O1 O 0.5735(3) 0.7001(3) 0.76651(16) 0.0886(11) Uani 1 1 d . . . O2 O 0.3256(2) 0.4685(3) 0.67366(16) 0.0797(10) Uani 1 1 d . . . O3 O 0.47061(17) 0.3195(2) 0.60800(10) 0.0525(7) Uani 1 1 d . . . C1 C 0.5484(3) 0.6029(4) 0.76061(18) 0.0553(10) Uani 1 1 d . . . C2 C 0.4003(3) 0.4652(3) 0.70560(18) 0.0485(9) Uani 1 1 d . . . C3 C 0.5224(2) 0.3355(3) 0.66251(15) 0.0399(8) Uani 1 1 d . . . C4 C 0.5251(2) 0.2683(3) 0.72057(14) 0.0373(7) Uani 1 1 d . . . C5 C 0.6033(2) 0.3051(3) 0.77137(15) 0.0420(8) Uani 1 1 d . . . C6 C 0.6450(2) 0.4026(3) 0.75011(16) 0.0432(8) Uani 1 1 d . . . C7 C 0.5919(2) 0.4290(3) 0.68570(15) 0.0406(8) Uani 1 1 d . . . C8 C 0.4716(2) 0.1615(3) 0.72020(16) 0.0432(8) Uani 1 1 d . . . C9 C 0.3862(2) 0.1309(4) 0.67490(19) 0.0535(10) Uani 1 1 d . . . H9 H 0.3526 0.1773 0.6409 0.064 Uiso 1 1 calc R . . C10 C 0.3621(3) 0.0172(4) 0.6911(3) 0.0737(14) Uani 1 1 d . . . H10 H 0.3089 -0.0237 0.6696 0.088 Uiso 1 1 calc R . . C11 C 0.4301(4) -0.0243(4) 0.7443(3) 0.0763(15) Uani 1 1 d . . . H11 H 0.4307 -0.0975 0.7639 0.092 Uiso 1 1 calc R . . C12 C 0.4977(3) 0.0641(4) 0.7632(2) 0.0597(11) Uani 1 1 d . . . H12 H 0.5506 0.0598 0.7979 0.072 Uiso 1 1 calc R . . C13 C 0.5997(4) 0.0260(5) 0.6481(3) 0.0769(14) Uani 1 1 d . . . H13 H 0.6451 0.0830 0.6631 0.092 Uiso 1 1 calc R . . C14 C 0.5199(4) 0.0360(5) 0.5933(3) 0.0864(18) Uani 1 1 d . . . H14 H 0.5037 0.1010 0.5662 0.104 Uiso 1 1 calc R . . C15 C 0.4711(4) -0.0703(5) 0.5883(2) 0.0848(16) Uani 1 1 d . . . H15 H 0.4165 -0.0879 0.5568 0.102 Uiso 1 1 calc R . . C16 C 0.5168(4) -0.1453(4) 0.6376(2) 0.0772(14) Uani 1 1 d . . . H16 H 0.4983 -0.2212 0.6449 0.093 Uiso 1 1 calc R . . C17 C 0.5960(3) -0.0861(5) 0.6745(2) 0.0745(13) Uani 1 1 d . . . H17 H 0.6391 -0.1165 0.7106 0.089 Uiso 1 1 calc R . . C18 C 0.6141(2) 0.5197(3) 0.64592(16) 0.0418(8) Uani 1 1 d . . . C19 C 0.6927(3) 0.5944(4) 0.66190(17) 0.0515(9) Uani 1 1 d . . . H19 H 0.7396 0.5952 0.7005 0.062 Uiso 1 1 calc R . . C20 C 0.6874(3) 0.6673(4) 0.60916(18) 0.0578(10) Uani 1 1 d . . . H20 H 0.7300 0.7243 0.6070 0.069 Uiso 1 1 calc R . . C21 C 0.6061(3) 0.6387(4) 0.56009(18) 0.0531(10) Uani 1 1 d . . . H21 H 0.5862 0.6731 0.5200 0.064 Uiso 1 1 calc R . . C22 C 0.5609(2) 0.5489(3) 0.58258(17) 0.0439(8) Uani 1 1 d . . . H22 H 0.5054 0.5143 0.5599 0.053 Uiso 1 1 calc R . . C23 C 0.8009(4) 0.3882(5) 0.6037(3) 0.0869(16) Uani 1 1 d . . . H23 H 0.8487 0.3849 0.6418 0.104 Uiso 1 1 calc R . . C24 C 0.7952(5) 0.4633(6) 0.5532(4) 0.112(2) Uani 1 1 d . . . H24 H 0.8394 0.5185 0.5517 0.134 Uiso 1 1 calc R . . C25 C 0.7138(7) 0.4436(8) 0.5054(3) 0.118(3) Uani 1 1 d . . . H25 H 0.6928 0.4843 0.4671 0.142 Uiso 1 1 calc R . . C26 C 0.6692(4) 0.3518(6) 0.5252(3) 0.100(2) Uani 1 1 d . . . H26 H 0.6138 0.3180 0.5016 0.120 Uiso 1 1 calc R . . C27 C 0.7216(4) 0.3183(5) 0.5870(3) 0.0858(16) Uani 1 1 d . . . H27 H 0.7065 0.2606 0.6120 0.103 Uiso 1 1 calc R . . C28 C 0.4121(2) 0.3665(3) 0.86474(15) 0.0400(8) Uani 1 1 d . . . C29 C 0.3775(3) 0.2707(4) 0.82691(19) 0.0619(11) Uani 1 1 d . . . H29 H 0.3980 0.2540 0.7927 0.074 Uiso 1 1 calc R . . C30 C 0.3123(3) 0.1982(5) 0.8391(2) 0.0794(15) Uani 1 1 d . . . H30 H 0.2897 0.1326 0.8134 0.095 Uiso 1 1 calc R . . C31 C 0.2810(3) 0.2234(4) 0.8891(2) 0.0676(12) Uani 1 1 d . . . H31 H 0.2368 0.1753 0.8972 0.081 Uiso 1 1 calc R . . C32 C 0.3145(3) 0.3186(4) 0.92662(18) 0.0597(11) Uani 1 1 d . . . H32 H 0.2933 0.3351 0.9605 0.072 Uiso 1 1 calc R . . C33 C 0.3794(3) 0.3908(4) 0.91517(17) 0.0527(10) Uani 1 1 d . . . H33 H 0.4015 0.4561 0.9411 0.063 Uiso 1 1 calc R . . C34 C 0.6045(2) 0.4268(3) 0.91140(15) 0.0413(8) Uani 1 1 d . . . C35 C 0.6104(3) 0.3414(4) 0.95718(17) 0.0560(10) Uani 1 1 d . . . H35 H 0.5580 0.3013 0.9581 0.067 Uiso 1 1 calc R . . C36 C 0.6943(3) 0.3150(5) 1.00182(19) 0.0679(12) Uani 1 1 d . . . H36 H 0.6977 0.2572 1.0324 0.081 Uiso 1 1 calc R . . C37 C 0.7721(3) 0.3738(5) 1.00110(18) 0.0663(13) Uani 1 1 d . . . H37 H 0.8281 0.3556 1.0309 0.080 Uiso 1 1 calc R . . C38 C 0.7668(3) 0.4586(5) 0.95661(19) 0.0648(12) Uani 1 1 d . . . H38 H 0.8195 0.4990 0.9565 0.078 Uiso 1 1 calc R . . C39 C 0.6847(3) 0.4855(4) 0.91175(18) 0.0542(10) Uani 1 1 d . . . H39 H 0.6824 0.5433 0.8814 0.065 Uiso 1 1 calc R . . C40 C 0.4638(2) 0.6058(3) 0.86592(16) 0.0445(8) Uani 1 1 d . . . C41 C 0.5176(3) 0.6814(4) 0.91140(19) 0.0586(10) Uani 1 1 d . . . H41 H 0.5755 0.6567 0.9361 0.070 Uiso 1 1 calc R . . C42 C 0.4866(4) 0.7940(4) 0.9208(2) 0.0736(14) Uani 1 1 d . . . H42 H 0.5239 0.8438 0.9517 0.088 Uiso 1 1 calc R . . C43 C 0.4027(4) 0.8313(4) 0.8854(3) 0.0767(14) Uani 1 1 d . . . H43 H 0.3825 0.9068 0.8918 0.092 Uiso 1 1 calc R . . C44 C 0.3474(4) 0.7585(5) 0.8401(2) 0.0747(13) Uani 1 1 d . . . H44 H 0.2896 0.7844 0.8159 0.090 Uiso 1 1 calc R . . C45 C 0.3774(3) 0.6458(4) 0.8301(2) 0.0596(10) Uani 1 1 d . . . H45 H 0.3394 0.5967 0.7992 0.072 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 0.0389(3) 0.0413(3) 0.0290(3) -0.0003(2) 0.01312(19) -0.0010(2) Fe2 0.0577(4) 0.0453(3) 0.0558(4) -0.0048(3) 0.0254(3) 0.0048(3) Fe3 0.0522(3) 0.0616(4) 0.0444(3) 0.0009(3) 0.0261(3) 0.0056(3) P1 0.0403(5) 0.0463(5) 0.0301(4) -0.0035(4) 0.0149(4) -0.0074(4) O1 0.143(3) 0.051(2) 0.091(2) -0.0084(17) 0.064(2) -0.027(2) O2 0.0479(18) 0.092(3) 0.083(2) -0.0025(18) -0.0036(16) 0.0182(17) O3 0.0623(16) 0.0610(17) 0.0283(12) -0.0034(11) 0.0057(11) -0.0089(14) C1 0.081(3) 0.051(3) 0.048(2) -0.0008(19) 0.039(2) -0.003(2) C2 0.052(2) 0.050(2) 0.044(2) -0.0004(17) 0.0158(18) 0.0084(19) C3 0.0440(19) 0.046(2) 0.0313(18) -0.0029(15) 0.0144(14) 0.0009(16) C4 0.0414(18) 0.041(2) 0.0309(17) -0.0017(14) 0.0134(14) 0.0054(16) C5 0.0401(19) 0.048(2) 0.0370(18) -0.0021(15) 0.0113(14) 0.0041(16) C6 0.0404(19) 0.051(2) 0.0405(19) -0.0041(16) 0.0162(15) 0.0045(17) C7 0.0398(18) 0.051(2) 0.0345(18) -0.0020(15) 0.0167(14) 0.0027(16) C8 0.050(2) 0.045(2) 0.0390(19) -0.0051(16) 0.0202(16) -0.0005(17) C9 0.045(2) 0.060(3) 0.060(2) -0.016(2) 0.0225(18) 0.0007(19) C10 0.069(3) 0.064(3) 0.104(4) -0.028(3) 0.050(3) -0.020(3) C11 0.108(4) 0.055(3) 0.089(4) 0.005(3) 0.065(3) -0.010(3) C12 0.084(3) 0.052(3) 0.052(2) 0.0061(19) 0.034(2) 0.007(2) C13 0.077(3) 0.076(4) 0.098(4) 0.003(3) 0.057(3) 0.012(3) C14 0.121(5) 0.089(4) 0.075(3) 0.021(3) 0.066(3) 0.046(4) C15 0.107(4) 0.083(4) 0.059(3) -0.016(3) 0.019(3) 0.036(3) C16 0.097(4) 0.055(3) 0.080(3) -0.012(2) 0.028(3) 0.022(3) C17 0.064(3) 0.080(4) 0.084(3) 0.004(3) 0.030(3) 0.018(3) C18 0.048(2) 0.048(2) 0.0358(18) -0.0027(15) 0.0228(15) -0.0006(17) C19 0.056(2) 0.059(3) 0.042(2) -0.0059(18) 0.0200(17) -0.012(2) C20 0.066(3) 0.058(3) 0.055(2) -0.001(2) 0.027(2) -0.014(2) C21 0.064(2) 0.054(2) 0.046(2) 0.0062(18) 0.0236(18) 0.001(2) C22 0.045(2) 0.046(2) 0.043(2) -0.0022(16) 0.0177(16) 0.0024(17) C23 0.070(3) 0.095(4) 0.100(4) 0.002(3) 0.033(3) 0.027(3) C24 0.100(5) 0.116(5) 0.158(7) 0.021(5) 0.096(5) 0.029(4) C25 0.169(8) 0.132(7) 0.084(5) 0.003(4) 0.084(5) 0.057(6) C26 0.101(4) 0.092(4) 0.099(5) -0.049(4) 0.021(4) 0.025(4) C27 0.109(4) 0.052(3) 0.116(5) -0.002(3) 0.064(4) 0.020(3) C28 0.0376(18) 0.051(2) 0.0333(17) -0.0024(15) 0.0142(14) -0.0088(16) C29 0.075(3) 0.071(3) 0.054(2) -0.019(2) 0.041(2) -0.027(2) C30 0.095(4) 0.086(4) 0.068(3) -0.024(3) 0.042(3) -0.051(3) C31 0.073(3) 0.080(3) 0.060(3) 0.000(2) 0.036(2) -0.031(3) C32 0.059(2) 0.085(3) 0.043(2) -0.001(2) 0.0288(18) -0.016(2) C33 0.057(2) 0.065(3) 0.041(2) -0.0114(18) 0.0228(17) -0.019(2) C34 0.0441(19) 0.054(2) 0.0286(17) -0.0070(15) 0.0158(14) -0.0051(17) C35 0.050(2) 0.076(3) 0.045(2) 0.004(2) 0.0190(17) -0.004(2) C36 0.068(3) 0.091(4) 0.045(2) 0.017(2) 0.018(2) 0.008(3) C37 0.048(2) 0.111(4) 0.039(2) -0.005(2) 0.0111(17) 0.002(2) C38 0.048(2) 0.104(4) 0.043(2) -0.016(2) 0.0162(18) -0.018(2) C39 0.052(2) 0.075(3) 0.035(2) -0.0043(18) 0.0137(17) -0.020(2) C40 0.051(2) 0.050(2) 0.0400(19) -0.0013(16) 0.0250(16) -0.0079(18) C41 0.064(3) 0.059(3) 0.057(2) -0.013(2) 0.026(2) -0.014(2) C42 0.094(4) 0.061(3) 0.079(3) -0.024(2) 0.046(3) -0.022(3) C43 0.108(4) 0.049(3) 0.097(4) 0.000(3) 0.066(3) 0.002(3) C44 0.078(3) 0.075(3) 0.082(3) 0.003(3) 0.039(3) 0.011(3) C45 0.062(3) 0.061(3) 0.062(3) -0.003(2) 0.028(2) 0.000(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C1 1.754(4) . ? Fe1 C2 1.772(4) . ? Fe1 C6 2.055(3) . ? Fe1 C5 2.080(4) . ? Fe1 C7 2.141(3) . ? Fe1 C4 2.196(3) . ? Fe1 P1 2.2439(9) . ? Fe1 C3 2.396(3) . ? Fe2 C17 2.027(4) . ? Fe2 C13 2.031(4) . ? Fe2 C12 2.033(4) . ? Fe2 C8 2.034(4) . ? Fe2 C9 2.039(4) . ? Fe2 C14 2.040(5) . ? Fe2 C11 2.043(4) . ? Fe2 C10 2.045(4) . ? Fe2 C15 2.049(5) . ? Fe2 C16 2.050(4) . ? Fe3 C25 2.011(5) . ? Fe3 C27 2.022(5) . ? Fe3 C26 2.022(5) . ? Fe3 C24 2.028(5) . ? Fe3 C22 2.032(4) . ? Fe3 C21 2.035(4) . ? Fe3 C23 2.038(5) . ? Fe3 C18 2.041(3) . ? Fe3 C19 2.043(4) . ? Fe3 C20 2.043(4) . ? P1 C40 1.822(4) . ? P1 C28 1.824(3) . ? P1 C34 1.828(3) . ? O1 C1 1.153(5) . ? O2 C2 1.146(5) . ? O3 C3 1.236(4) . ? C3 C7 1.472(5) . ? C3 C4 1.485(4) . ? C4 C5 1.427(5) . ? C4 C8 1.455(5) . ? C5 C6 1.425(5) . ? C6 C7 1.438(5) . ? C7 C18 1.460(5) . ? C8 C9 1.424(5) . ? C8 C12 1.426(5) . ? C9 C10 1.410(6) . ? C9 H9 0.9300 . ? C10 C11 1.389(7) . ? C10 H10 0.9300 . ? C11 C12 1.405(7) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C17 1.399(7) . ? C13 C14 1.436(8) . ? C13 H13 0.9300 . ? C14 C15 1.398(8) . ? C14 H14 0.9300 . ? C15 C16 1.386(7) . ? C15 H15 0.9300 . ? C16 C17 1.405(7) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.424(5) . ? C18 C22 1.426(5) . ? C19 C20 1.411(5) . ? C19 H19 0.9300 . ? C20 C21 1.413(5) . ? C20 H20 0.9300 . ? C21 C22 1.405(5) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C24 1.386(8) . ? C23 C27 1.401(7) . ? C23 H23 0.9300 . ? C24 C25 1.383(10) . ? C24 H24 0.9300 . ? C25 C26 1.386(9) . ? C25 H25 0.9300 . ? C26 C27 1.407(8) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.367(5) . ? C28 C33 1.394(5) . ? C29 C30 1.385(5) . ? C29 H29 0.9300 . ? C30 C31 1.374(6) . ? C30 H30 0.9300 . ? C31 C32 1.355(6) . ? C31 H31 0.9300 . ? C32 C33 1.372(5) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.382(5) . ? C34 C39 1.398(5) . ? C35 C36 1.390(5) . ? C35 H35 0.9300 . ? C36 C37 1.373(6) . ? C36 H36 0.9300 . ? C37 C38 1.358(6) . ? C37 H37 0.9300 . ? C38 C39 1.375(6) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 C41 1.380(5) . ? C40 C45 1.393(5) . ? C41 C42 1.393(6) . ? C41 H41 0.9300 . ? C42 C43 1.351(7) . ? C42 H42 0.9300 . ? C43 C44 1.367(7) . ? C43 H43 0.9300 . ? C44 C45 1.391(6) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C2 100.36(19) . . ? C1 Fe1 C6 92.07(17) . . ? C2 Fe1 C6 144.87(15) . . ? C1 Fe1 C5 127.64(18) . . ? C2 Fe1 C5 130.61(16) . . ? C6 Fe1 C5 40.29(14) . . ? C1 Fe1 C7 90.67(15) . . ? C2 Fe1 C7 106.58(15) . . ? C6 Fe1 C7 40.01(13) . . ? C5 Fe1 C7 66.69(13) . . ? C1 Fe1 C4 154.95(15) . . ? C2 Fe1 C4 92.53(15) . . ? C6 Fe1 C4 65.86(13) . . ? C5 Fe1 C4 38.88(12) . . ? C7 Fe1 C4 64.95(13) . . ? C1 Fe1 P1 88.25(12) . . ? C2 Fe1 P1 97.66(12) . . ? C6 Fe1 P1 115.58(10) . . ? C5 Fe1 P1 94.97(9) . . ? C7 Fe1 P1 155.52(10) . . ? C4 Fe1 P1 111.37(9) . . ? C1 Fe1 C3 123.13(14) . . ? C2 Fe1 C3 82.17(14) . . ? C6 Fe1 C3 63.71(12) . . ? C5 Fe1 C3 63.50(12) . . ? C7 Fe1 C3 37.33(12) . . ? C4 Fe1 C3 37.41(12) . . ? P1 Fe1 C3 148.29(9) . . ? C17 Fe2 C13 40.3(2) . . ? C17 Fe2 C12 109.0(2) . . ? C13 Fe2 C12 114.9(2) . . ? C17 Fe2 C8 131.34(19) . . ? C13 Fe2 C8 107.74(19) . . ? C12 Fe2 C8 41.06(15) . . ? C17 Fe2 C9 170.7(2) . . ? C13 Fe2 C9 131.72(19) . . ? C12 Fe2 C9 68.41(17) . . ? C8 Fe2 C9 40.92(14) . . ? C17 Fe2 C14 68.1(2) . . ? C13 Fe2 C14 41.3(2) . . ? C12 Fe2 C14 147.5(2) . . ? C8 Fe2 C14 115.2(2) . . ? C9 Fe2 C14 108.99(19) . . ? C17 Fe2 C11 116.1(2) . . ? C13 Fe2 C11 146.8(2) . . ? C12 Fe2 C11 40.33(19) . . ? C8 Fe2 C11 68.63(17) . . ? C9 Fe2 C11 68.1(2) . . ? C14 Fe2 C11 171.1(3) . . ? C17 Fe2 C10 147.9(2) . . ? C13 Fe2 C10 171.5(2) . . ? C12 Fe2 C10 67.2(2) . . ? C8 Fe2 C10 68.06(16) . . ? C9 Fe2 C10 40.40(17) . . ? C14 Fe2 C10 132.8(3) . . ? C11 Fe2 C10 39.7(2) . . ? C17 Fe2 C15 67.1(2) . . ? C13 Fe2 C15 67.9(2) . . ? C12 Fe2 C15 170.9(2) . . ? C8 Fe2 C15 147.65(19) . . ? C9 Fe2 C15 116.79(18) . . ? C14 Fe2 C15 40.0(2) . . ? C11 Fe2 C15 132.9(2) . . ? C10 Fe2 C15 111.3(2) . . ? C17 Fe2 C16 40.33(19) . . ? C13 Fe2 C16 68.0(2) . . ? C12 Fe2 C16 132.32(19) . . ? C8 Fe2 C16 170.86(18) . . ? C9 Fe2 C16 147.83(19) . . ? C14 Fe2 C16 67.5(2) . . ? C11 Fe2 C16 110.2(2) . . ? C10 Fe2 C16 117.2(2) . . ? C15 Fe2 C16 39.51(19) . . ? C25 Fe3 C27 68.5(3) . . ? C25 Fe3 C26 40.2(3) . . ? C27 Fe3 C26 40.7(2) . . ? C25 Fe3 C24 40.0(3) . . ? C27 Fe3 C24 67.4(3) . . ? C26 Fe3 C24 66.8(3) . . ? C25 Fe3 C22 121.5(3) . . ? C27 Fe3 C22 123.2(2) . . ? C26 Fe3 C22 107.4(2) . . ? C24 Fe3 C22 157.8(3) . . ? C25 Fe3 C21 105.1(2) . . ? C27 Fe3 C21 157.5(2) . . ? C26 Fe3 C21 120.7(2) . . ? C24 Fe3 C21 122.4(2) . . ? C22 Fe3 C21 40.43(14) . . ? C25 Fe3 C23 67.9(3) . . ? C27 Fe3 C23 40.4(2) . . ? C26 Fe3 C23 67.6(2) . . ? C24 Fe3 C23 39.9(2) . . ? C22 Fe3 C23 160.1(2) . . ? C21 Fe3 C23 159.1(2) . . ? C25 Fe3 C18 159.0(3) . . ? C27 Fe3 C18 109.10(19) . . ? C26 Fe3 C18 124.4(3) . . ? C24 Fe3 C18 160.0(3) . . ? C22 Fe3 C18 41.00(14) . . ? C21 Fe3 C18 68.76(15) . . ? C23 Fe3 C18 124.7(2) . . ? C25 Fe3 C19 157.3(3) . . ? C27 Fe3 C19 125.7(2) . . ? C26 Fe3 C19 161.8(3) . . ? C24 Fe3 C19 123.9(3) . . ? C22 Fe3 C19 68.32(15) . . ? C21 Fe3 C19 68.31(16) . . ? C23 Fe3 C19 110.1(2) . . ? C18 Fe3 C19 40.81(14) . . ? C25 Fe3 C20 120.7(3) . . ? C27 Fe3 C20 161.3(2) . . ? C26 Fe3 C20 156.1(3) . . ? C24 Fe3 C20 108.2(3) . . ? C22 Fe3 C20 67.98(16) . . ? C21 Fe3 C20 40.55(15) . . ? C23 Fe3 C20 124.6(2) . . ? C18 Fe3 C20 68.46(15) . . ? C19 Fe3 C20 40.40(15) . . ? C40 P1 C28 100.51(16) . . ? C40 P1 C34 104.98(17) . . ? C28 P1 C34 104.82(16) . . ? C40 P1 Fe1 112.24(11) . . ? C28 P1 Fe1 120.11(11) . . ? C34 P1 Fe1 112.55(11) . . ? O1 C1 Fe1 176.3(4) . . ? O2 C2 Fe1 175.9(4) . . ? O3 C3 C7 128.4(3) . . ? O3 C3 C4 127.6(3) . . ? C7 C3 C4 104.0(3) . . ? O3 C3 Fe1 135.1(3) . . ? C7 C3 Fe1 61.90(17) . . ? C4 C3 Fe1 63.97(17) . . ? C5 C4 C8 125.3(3) . . ? C5 C4 C3 109.0(3) . . ? C8 C4 C3 123.7(3) . . ? C5 C4 Fe1 66.17(19) . . ? C8 C4 Fe1 133.9(2) . . ? C3 C4 Fe1 78.6(2) . . ? C6 C5 C4 108.5(3) . . ? C6 C5 Fe1 68.9(2) . . ? C4 C5 Fe1 74.9(2) . . ? C5 C6 C7 108.4(3) . . ? C5 C6 Fe1 70.80(19) . . ? C7 C6 Fe1 73.22(19) . . ? C6 C7 C18 125.4(3) . . ? C6 C7 C3 108.8(3) . . ? C18 C7 C3 124.8(3) . . ? C6 C7 Fe1 66.77(17) . . ? C18 C7 Fe1 127.4(3) . . ? C3 C7 Fe1 80.76(19) . . ? C9 C8 C12 106.9(4) . . ? C9 C8 C4 126.8(3) . . ? C12 C8 C4 126.3(3) . . ? C9 C8 Fe2 69.7(2) . . ? C12 C8 Fe2 69.4(2) . . ? C4 C8 Fe2 123.1(2) . . ? C10 C9 C8 107.3(4) . . ? C10 C9 Fe2 70.0(3) . . ? C8 C9 Fe2 69.4(2) . . ? C10 C9 H9 126.3 . . ? C8 C9 H9 126.3 . . ? Fe2 C9 H9 125.8 . . ? C11 C10 C9 109.5(4) . . ? C11 C10 Fe2 70.1(3) . . ? C9 C10 Fe2 69.6(2) . . ? C11 C10 H10 125.2 . . ? C9 C10 H10 125.2 . . ? Fe2 C10 H10 126.7 . . ? C10 C11 C12 107.8(4) . . ? C10 C11 Fe2 70.2(3) . . ? C12 C11 Fe2 69.5(2) . . ? C10 C11 H11 126.1 . . ? C12 C11 H11 126.1 . . ? Fe2 C11 H11 125.8 . . ? C11 C12 C8 108.5(4) . . ? C11 C12 Fe2 70.2(3) . . ? C8 C12 Fe2 69.5(2) . . ? C11 C12 H12 125.7 . . ? C8 C12 H12 125.7 . . ? Fe2 C12 H12 126.1 . . ? C17 C13 C14 106.8(5) . . ? C17 C13 Fe2 69.7(3) . . ? C14 C13 Fe2 69.7(3) . . ? C17 C13 H13 126.6 . . ? C14 C13 H13 126.6 . . ? Fe2 C13 H13 125.6 . . ? C15 C14 C13 107.2(5) . . ? C15 C14 Fe2 70.4(3) . . ? C13 C14 Fe2 69.0(3) . . ? C15 C14 H14 126.4 . . ? C13 C14 H14 126.4 . . ? Fe2 C14 H14 125.8 . . ? C16 C15 C14 109.4(5) . . ? C16 C15 Fe2 70.3(3) . . ? C14 C15 Fe2 69.7(3) . . ? C16 C15 H15 125.3 . . ? C14 C15 H15 125.3 . . ? Fe2 C15 H15 126.3 . . ? C15 C16 C17 107.7(5) . . ? C15 C16 Fe2 70.2(3) . . ? C17 C16 Fe2 68.9(3) . . ? C15 C16 H16 126.2 . . ? C17 C16 H16 126.2 . . ? Fe2 C16 H16 126.2 . . ? C13 C17 C16 108.9(5) . . ? C13 C17 Fe2 70.0(3) . . ? C16 C17 Fe2 70.7(3) . . ? C13 C17 H17 125.5 . . ? C16 C17 H17 125.5 . . ? Fe2 C17 H17 125.3 . . ? C19 C18 C22 106.8(3) . . ? C19 C18 C7 127.2(3) . . ? C22 C18 C7 126.0(3) . . ? C19 C18 Fe3 69.68(19) . . ? C22 C18 Fe3 69.15(19) . . ? C7 C18 Fe3 125.5(3) . . ? C20 C19 C18 108.3(3) . . ? C20 C19 Fe3 69.8(2) . . ? C18 C19 Fe3 69.5(2) . . ? C20 C19 H19 125.9 . . ? C18 C19 H19 125.9 . . ? Fe3 C19 H19 126.4 . . ? C19 C20 C21 108.3(4) . . ? C19 C20 Fe3 69.8(2) . . ? C21 C20 Fe3 69.4(2) . . ? C19 C20 H20 125.8 . . ? C21 C20 H20 125.8 . . ? Fe3 C20 H20 126.5 . . ? C22 C21 C20 107.9(3) . . ? C22 C21 Fe3 69.6(2) . . ? C20 C21 Fe3 70.0(2) . . ? C22 C21 H21 126.1 . . ? C20 C21 H21 126.1 . . ? Fe3 C21 H21 125.8 . . ? C21 C22 C18 108.8(3) . . ? C21 C22 Fe3 69.9(2) . . ? C18 C22 Fe3 69.9(2) . . ? C21 C22 H22 125.6 . . ? C18 C22 H22 125.6 . . ? Fe3 C22 H22 126.2 . . ? C24 C23 C27 107.4(6) . . ? C24 C23 Fe3 69.7(3) . . ? C27 C23 Fe3 69.2(3) . . ? C24 C23 H23 126.3 . . ? C27 C23 H23 126.3 . . ? Fe3 C23 H23 126.4 . . ? C25 C24 C23 109.6(7) . . ? C25 C24 Fe3 69.3(3) . . ? C23 C24 Fe3 70.4(3) . . ? C25 C24 H24 125.2 . . ? C23 C24 H24 125.2 . . ? Fe3 C24 H24 126.7 . . ? C24 C25 C26 107.2(7) . . ? C24 C25 Fe3 70.7(3) . . ? C26 C25 Fe3 70.3(3) . . ? C24 C25 H25 126.4 . . ? C26 C25 H25 126.4 . . ? Fe3 C25 H25 124.2 . . ? C25 C26 C27 108.7(6) . . ? C25 C26 Fe3 69.4(3) . . ? C27 C26 Fe3 69.6(3) . . ? C25 C26 H26 125.6 . . ? C27 C26 H26 125.6 . . ? Fe3 C26 H26 126.9 . . ? C23 C27 C26 107.0(5) . . ? C23 C27 Fe3 70.4(3) . . ? C26 C27 Fe3 69.6(3) . . ? C23 C27 H27 126.5 . . ? C26 C27 H27 126.5 . . ? Fe3 C27 H27 125.1 . . ? C29 C28 C33 118.6(3) . . ? C29 C28 P1 119.3(2) . . ? C33 C28 P1 122.1(3) . . ? C28 C29 C30 120.7(3) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C31 C30 C29 119.8(4) . . ? C31 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C32 C31 C30 119.9(4) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 120.7(4) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C32 C33 C28 120.2(4) . . ? C32 C33 H33 119.9 . . ? C28 C33 H33 119.9 . . ? C35 C34 C39 118.2(3) . . ? C35 C34 P1 123.0(3) . . ? C39 C34 P1 118.7(3) . . ? C34 C35 C36 120.3(4) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C37 C36 C35 120.5(4) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C38 C37 C36 119.7(4) . . ? C38 C37 H37 120.2 . . ? C36 C37 H37 120.2 . . ? C37 C38 C39 120.8(4) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? C38 C39 C34 120.6(4) . . ? C38 C39 H39 119.7 . . ? C34 C39 H39 119.7 . . ? C41 C40 C45 117.7(4) . . ? C41 C40 P1 124.8(3) . . ? C45 C40 P1 117.4(3) . . ? C40 C41 C42 121.0(4) . . ? C40 C41 H41 119.5 . . ? C42 C41 H41 119.5 . . ? C43 C42 C41 120.4(5) . . ? C43 C42 H42 119.8 . . ? C41 C42 H42 119.8 . . ? C42 C43 C44 120.1(5) . . ? C42 C43 H43 119.9 . . ? C44 C43 H43 119.9 . . ? C43 C44 C45 120.2(5) . . ? C43 C44 H44 119.9 . . ? C45 C44 H44 119.9 . . ? C44 C45 C40 120.6(4) . . ? C44 C45 H45 119.7 . . ? C40 C45 H45 119.7 . . ? 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 C1 Fe1 P1 C40 30.20(19) . . . . ? C2 Fe1 P1 C40 -70.02(18) . . . . ? C6 Fe1 P1 C40 121.65(17) . . . . ? C5 Fe1 P1 C40 157.83(16) . . . . ? C7 Fe1 P1 C40 118.0(3) . . . . ? C4 Fe1 P1 C40 -165.79(15) . . . . ? C3 Fe1 P1 C40 -157.5(2) . . . . ? C1 Fe1 P1 C28 147.9(2) . . . . ? C2 Fe1 P1 C28 47.69(19) . . . . ? C6 Fe1 P1 C28 -120.64(18) . . . . ? C5 Fe1 P1 C28 -84.46(17) . . . . ? C7 Fe1 P1 C28 -124.3(3) . . . . ? C4 Fe1 P1 C28 -48.08(17) . . . . ? C3 Fe1 P1 C28 -39.8(2) . . . . ? C1 Fe1 P1 C34 -88.0(2) . . . . ? C2 Fe1 P1 C34 171.80(18) . . . . ? C6 Fe1 P1 C34 3.48(18) . . . . ? C5 Fe1 P1 C34 39.66(17) . . . . ? C7 Fe1 P1 C34 -0.2(3) . . . . ? C4 Fe1 P1 C34 76.04(16) . . . . ? C3 Fe1 P1 C34 84.3(2) . . . . ? C2 Fe1 C1 O1 -145(6) . . . . ? C6 Fe1 C1 O1 2(6) . . . . ? C5 Fe1 C1 O1 23(6) . . . . ? C7 Fe1 C1 O1 -38(6) . . . . ? C4 Fe1 C1 O1 -25(6) . . . . ? P1 Fe1 C1 O1 117(6) . . . . ? C3 Fe1 C1 O1 -58(6) . . . . ? C1 Fe1 C2 O2 133(5) . . . . ? C6 Fe1 C2 O2 24(6) . . . . ? C5 Fe1 C2 O2 -34(6) . . . . ? C7 Fe1 C2 O2 39(6) . . . . ? C4 Fe1 C2 O2 -26(6) . . . . ? P1 Fe1 C2 O2 -138(5) . . . . ? C3 Fe1 C2 O2 10(5) . . . . ? C1 Fe1 C3 O3 -83.8(4) . . . . ? C2 Fe1 C3 O3 13.5(4) . . . . ? C6 Fe1 C3 O3 -157.9(4) . . . . ? C5 Fe1 C3 O3 156.9(4) . . . . ? C7 Fe1 C3 O3 -117.5(4) . . . . ? C4 Fe1 C3 O3 118.1(4) . . . . ? P1 Fe1 C3 O3 105.4(4) . . . . ? C1 Fe1 C3 C7 33.6(3) . . . . ? C2 Fe1 C3 C7 130.9(2) . . . . ? C6 Fe1 C3 C7 -40.5(2) . . . . ? C5 Fe1 C3 C7 -85.7(2) . . . . ? C4 Fe1 C3 C7 -124.4(3) . . . . ? P1 Fe1 C3 C7 -137.15(19) . . . . ? C1 Fe1 C3 C4 158.0(2) . . . . ? C2 Fe1 C3 C4 -104.7(2) . . . . ? C6 Fe1 C3 C4 84.0(2) . . . . ? C5 Fe1 C3 C4 38.74(19) . . . . ? C7 Fe1 C3 C4 124.4(3) . . . . ? P1 Fe1 C3 C4 -12.7(3) . . . . ? O3 C3 C4 C5 172.0(3) . . . . ? C7 C3 C4 C5 -11.1(4) . . . . ? Fe1 C3 C4 C5 -59.7(2) . . . . ? O3 C3 C4 C8 7.4(5) . . . . ? C7 C3 C4 C8 -175.8(3) . . . . ? Fe1 C3 C4 C8 135.7(3) . . . . ? O3 C3 C4 Fe1 -128.3(4) . . . . ? C7 C3 C4 Fe1 48.6(2) . . . . ? C1 Fe1 C4 C5 69.1(4) . . . . ? C2 Fe1 C4 C5 -169.5(2) . . . . ? C6 Fe1 C4 C5 39.1(2) . . . . ? C7 Fe1 C4 C5 83.3(2) . . . . ? P1 Fe1 C4 C5 -70.31(19) . . . . ? C3 Fe1 C4 C5 116.8(3) . . . . ? C1 Fe1 C4 C8 -174.0(4) . . . . ? C2 Fe1 C4 C8 -52.6(3) . . . . ? C6 Fe1 C4 C8 156.0(4) . . . . ? C5 Fe1 C4 C8 116.9(4) . . . . ? C7 Fe1 C4 C8 -159.8(4) . . . . ? P1 Fe1 C4 C8 46.6(3) . . . . ? C3 Fe1 C4 C8 -126.3(4) . . . . ? C1 Fe1 C4 C3 -47.7(4) . . . . ? C2 Fe1 C4 C3 73.6(2) . . . . ? C6 Fe1 C4 C3 -77.7(2) . . . . ? C5 Fe1 C4 C3 -116.8(3) . . . . ? C7 Fe1 C4 C3 -33.52(18) . . . . ? P1 Fe1 C4 C3 172.85(16) . . . . ? C8 C4 C5 C6 170.9(3) . . . . ? C3 C4 C5 C6 6.5(4) . . . . ? Fe1 C4 C5 C6 -61.1(2) . . . . ? C8 C4 C5 Fe1 -128.0(3) . . . . ? C3 C4 C5 Fe1 67.7(2) . . . . ? C1 Fe1 C5 C6 -33.0(3) . . . . ? C2 Fe1 C5 C6 130.9(2) . . . . ? C7 Fe1 C5 C6 38.61(19) . . . . ? C4 Fe1 C5 C6 117.1(3) . . . . ? P1 Fe1 C5 C6 -124.58(18) . . . . ? C3 Fe1 C5 C6 79.8(2) . . . . ? C1 Fe1 C5 C4 -150.0(2) . . . . ? C2 Fe1 C5 C4 13.8(3) . . . . ? C6 Fe1 C5 C4 -117.1(3) . . . . ? C7 Fe1 C5 C4 -78.5(2) . . . . ? P1 Fe1 C5 C4 118.34(17) . . . . ? C3 Fe1 C5 C4 -37.28(18) . . . . ? C4 C5 C6 C7 1.0(4) . . . . ? Fe1 C5 C6 C7 -64.0(2) . . . . ? C4 C5 C6 Fe1 65.0(2) . . . . ? C1 Fe1 C6 C5 154.5(2) . . . . ? C2 Fe1 C6 C5 -94.2(3) . . . . ? C7 Fe1 C6 C5 -117.0(3) . . . . ? C4 Fe1 C6 C5 -37.76(18) . . . . ? P1 Fe1 C6 C5 65.4(2) . . . . ? C3 Fe1 C6 C5 -79.2(2) . . . . ? C1 Fe1 C6 C7 -88.6(2) . . . . ? C2 Fe1 C6 C7 22.8(4) . . . . ? C5 Fe1 C6 C7 117.0(3) . . . . ? C4 Fe1 C6 C7 79.2(2) . . . . ? P1 Fe1 C6 C7 -177.63(18) . . . . ? C3 Fe1 C6 C7 37.7(2) . . . . ? C5 C6 C7 C18 -177.2(3) . . . . ? Fe1 C6 C7 C18 120.3(3) . . . . ? C5 C6 C7 C3 -8.2(4) . . . . ? Fe1 C6 C7 C3 -70.7(2) . . . . ? C5 C6 C7 Fe1 62.5(2) . . . . ? O3 C3 C7 C6 -171.5(3) . . . . ? C4 C3 C7 C6 11.6(3) . . . . ? Fe1 C3 C7 C6 61.5(2) . . . . ? O3 C3 C7 C18 -2.4(6) . . . . ? C4 C3 C7 C18 -179.3(3) . . . . ? Fe1 C3 C7 C18 -129.5(4) . . . . ? O3 C3 C7 Fe1 127.0(4) . . . . ? C4 C3 C7 Fe1 -49.8(2) . . . . ? C1 Fe1 C7 C6 92.4(2) . . . . ? C2 Fe1 C7 C6 -166.6(2) . . . . ? C5 Fe1 C7 C6 -38.9(2) . . . . ? C4 Fe1 C7 C6 -81.6(2) . . . . ? P1 Fe1 C7 C6 5.2(4) . . . . ? C3 Fe1 C7 C6 -115.2(3) . . . . ? C1 Fe1 C7 C18 -25.3(3) . . . . ? C2 Fe1 C7 C18 75.7(3) . . . . ? C6 Fe1 C7 C18 -117.7(4) . . . . ? C5 Fe1 C7 C18 -156.6(3) . . . . ? C4 Fe1 C7 C18 160.7(3) . . . . ? P1 Fe1 C7 C18 -112.5(3) . . . . ? C3 Fe1 C7 C18 127.1(4) . . . . ? C1 Fe1 C7 C3 -152.4(2) . . . . ? C2 Fe1 C7 C3 -51.3(2) . . . . ? C6 Fe1 C7 C3 115.2(3) . . . . ? C5 Fe1 C7 C3 76.3(2) . . . . ? C4 Fe1 C7 C3 33.59(19) . . . . ? P1 Fe1 C7 C3 120.4(2) . . . . ? C5 C4 C8 C9 170.1(3) . . . . ? C3 C4 C8 C9 -27.7(5) . . . . ? Fe1 C4 C8 C9 80.4(4) . . . . ? C5 C4 C8 C12 -14.0(5) . . . . ? C3 C4 C8 C12 148.2(3) . . . . ? Fe1 C4 C8 C12 -103.7(4) . . . . ? C5 C4 C8 Fe2 -101.6(3) . . . . ? C3 C4 C8 Fe2 60.6(4) . . . . ? Fe1 C4 C8 Fe2 168.75(17) . . . . ? C17 Fe2 C8 C9 172.6(3) . . . . ? C13 Fe2 C8 C9 134.2(3) . . . . ? C12 Fe2 C8 C9 -118.0(3) . . . . ? C14 Fe2 C8 C9 90.4(3) . . . . ? C11 Fe2 C8 C9 -80.8(3) . . . . ? C10 Fe2 C8 C9 -37.9(3) . . . . ? C15 Fe2 C8 C9 57.6(5) . . . . ? C16 Fe2 C8 C9 -165.0(11) . . . . ? C17 Fe2 C8 C12 -69.5(3) . . . . ? C13 Fe2 C8 C12 -107.8(3) . . . . ? C9 Fe2 C8 C12 118.0(3) . . . . ? C14 Fe2 C8 C12 -151.6(3) . . . . ? C11 Fe2 C8 C12 37.1(3) . . . . ? C10 Fe2 C8 C12 80.0(3) . . . . ? C15 Fe2 C8 C12 175.6(4) . . . . ? C16 Fe2 C8 C12 -47.0(12) . . . . ? C17 Fe2 C8 C4 51.2(4) . . . . ? C13 Fe2 C8 C4 12.8(3) . . . . ? C12 Fe2 C8 C4 120.6(4) . . . . ? C9 Fe2 C8 C4 -121.4(4) . . . . ? C14 Fe2 C8 C4 -31.0(4) . . . . ? C11 Fe2 C8 C4 157.8(4) . . . . ? C10 Fe2 C8 C4 -159.4(4) . . . . ? C15 Fe2 C8 C4 -63.8(5) . . . . ? C16 Fe2 C8 C4 73.6(12) . . . . ? C12 C8 C9 C10 0.3(4) . . . . ? C4 C8 C9 C10 176.8(3) . . . . ? Fe2 C8 C9 C10 60.0(3) . . . . ? C12 C8 C9 Fe2 -59.8(3) . . . . ? C4 C8 C9 Fe2 116.8(3) . . . . ? C17 Fe2 C9 C10 -155.2(11) . . . . ? C13 Fe2 C9 C10 175.5(3) . . . . ? C12 Fe2 C9 C10 -79.8(3) . . . . ? C8 Fe2 C9 C10 -118.4(4) . . . . ? C14 Fe2 C9 C10 134.8(3) . . . . ? C11 Fe2 C9 C10 -36.2(3) . . . . ? C15 Fe2 C9 C10 92.0(4) . . . . ? C16 Fe2 C9 C10 57.2(5) . . . . ? C17 Fe2 C9 C8 -36.8(12) . . . . ? C13 Fe2 C9 C8 -66.1(3) . . . . ? C12 Fe2 C9 C8 38.6(2) . . . . ? C14 Fe2 C9 C8 -106.8(3) . . . . ? C11 Fe2 C9 C8 82.2(3) . . . . ? C10 Fe2 C9 C8 118.4(4) . . . . ? C15 Fe2 C9 C8 -149.6(3) . . . . ? C16 Fe2 C9 C8 175.6(3) . . . . ? C8 C9 C10 C11 -0.8(5) . . . . ? Fe2 C9 C10 C11 58.8(3) . . . . ? C8 C9 C10 Fe2 -59.6(2) . . . . ? C17 Fe2 C10 C11 51.7(5) . . . . ? C13 Fe2 C10 C11 -144.2(15) . . . . ? C12 Fe2 C10 C11 -38.0(3) . . . . ? C8 Fe2 C10 C11 -82.5(3) . . . . ? C9 Fe2 C10 C11 -121.0(4) . . . . ? C14 Fe2 C10 C11 172.9(3) . . . . ? C15 Fe2 C10 C11 132.3(3) . . . . ? C16 Fe2 C10 C11 89.3(3) . . . . ? C17 Fe2 C10 C9 172.6(3) . . . . ? C13 Fe2 C10 C9 -23.2(16) . . . . ? C12 Fe2 C10 C9 83.0(3) . . . . ? C8 Fe2 C10 C9 38.4(2) . . . . ? C14 Fe2 C10 C9 -66.2(4) . . . . ? C11 Fe2 C10 C9 121.0(4) . . . . ? C15 Fe2 C10 C9 -106.7(3) . . . . ? C16 Fe2 C10 C9 -149.8(3) . . . . ? C9 C10 C11 C12 1.1(5) . . . . ? Fe2 C10 C11 C12 59.5(3) . . . . ? C9 C10 C11 Fe2 -58.5(3) . . . . ? C17 Fe2 C11 C10 -152.3(3) . . . . ? C13 Fe2 C11 C10 170.9(4) . . . . ? C12 Fe2 C11 C10 118.8(4) . . . . ? C8 Fe2 C11 C10 81.0(3) . . . . ? C9 Fe2 C11 C10 36.8(3) . . . . ? C14 Fe2 C11 C10 -35.9(15) . . . . ? C15 Fe2 C11 C10 -70.0(4) . . . . ? C16 Fe2 C11 C10 -108.7(3) . . . . ? C17 Fe2 C11 C12 88.9(3) . . . . ? C13 Fe2 C11 C12 52.2(5) . . . . ? C8 Fe2 C11 C12 -37.8(3) . . . . ? C9 Fe2 C11 C12 -82.0(3) . . . . ? C14 Fe2 C11 C12 -154.7(13) . . . . ? C10 Fe2 C11 C12 -118.8(4) . . . . ? C15 Fe2 C11 C12 171.2(3) . . . . ? C16 Fe2 C11 C12 132.5(3) . . . . ? C10 C11 C12 C8 -0.9(5) . . . . ? Fe2 C11 C12 C8 59.1(3) . . . . ? C10 C11 C12 Fe2 -60.0(3) . . . . ? C9 C8 C12 C11 0.4(4) . . . . ? C4 C8 C12 C11 -176.2(3) . . . . ? Fe2 C8 C12 C11 -59.6(3) . . . . ? C9 C8 C12 Fe2 60.0(2) . . . . ? C4 C8 C12 Fe2 -116.6(3) . . . . ? C17 Fe2 C12 C11 -108.4(3) . . . . ? C13 Fe2 C12 C11 -151.6(3) . . . . ? C8 Fe2 C12 C11 119.7(4) . . . . ? C9 Fe2 C12 C11 81.2(3) . . . . ? C14 Fe2 C12 C11 172.9(4) . . . . ? C10 Fe2 C12 C11 37.4(3) . . . . ? C15 Fe2 C12 C11 -45.3(14) . . . . ? C16 Fe2 C12 C11 -69.4(4) . . . . ? C17 Fe2 C12 C8 132.0(3) . . . . ? C13 Fe2 C12 C8 88.8(3) . . . . ? C9 Fe2 C12 C8 -38.5(2) . . . . ? C14 Fe2 C12 C8 53.2(5) . . . . ? C11 Fe2 C12 C8 -119.7(4) . . . . ? C10 Fe2 C12 C8 -82.3(3) . . . . ? C15 Fe2 C12 C8 -164.9(13) . . . . ? C16 Fe2 C12 C8 171.0(3) . . . . ? C12 Fe2 C13 C17 90.4(3) . . . . ? C8 Fe2 C13 C17 134.0(3) . . . . ? C9 Fe2 C13 C17 173.0(3) . . . . ? C14 Fe2 C13 C17 -117.8(5) . . . . ? C11 Fe2 C13 C17 56.1(5) . . . . ? C10 Fe2 C13 C17 -167.0(14) . . . . ? C15 Fe2 C13 C17 -80.2(3) . . . . ? C16 Fe2 C13 C17 -37.4(3) . . . . ? C17 Fe2 C13 C14 117.8(5) . . . . ? C12 Fe2 C13 C14 -151.8(3) . . . . ? C8 Fe2 C13 C14 -108.2(3) . . . . ? C9 Fe2 C13 C14 -69.2(4) . . . . ? C11 Fe2 C13 C14 173.9(4) . . . . ? C10 Fe2 C13 C14 -49.2(16) . . . . ? C15 Fe2 C13 C14 37.6(3) . . . . ? C16 Fe2 C13 C14 80.4(3) . . . . ? C17 C13 C14 C15 -0.3(5) . . . . ? Fe2 C13 C14 C15 -60.3(3) . . . . ? C17 C13 C14 Fe2 60.1(3) . . . . ? C17 Fe2 C14 C15 80.1(3) . . . . ? C13 Fe2 C14 C15 118.2(4) . . . . ? C12 Fe2 C14 C15 171.3(3) . . . . ? C8 Fe2 C14 C15 -153.2(3) . . . . ? C9 Fe2 C14 C15 -109.3(3) . . . . ? C11 Fe2 C14 C15 -39.8(15) . . . . ? C10 Fe2 C14 C15 -70.5(4) . . . . ? C16 Fe2 C14 C15 36.4(3) . . . . ? C17 Fe2 C14 C13 -38.1(3) . . . . ? C12 Fe2 C14 C13 53.0(5) . . . . ? C8 Fe2 C14 C13 88.6(3) . . . . ? C9 Fe2 C14 C13 132.4(3) . . . . ? C11 Fe2 C14 C13 -158.0(13) . . . . ? C10 Fe2 C14 C13 171.3(3) . . . . ? C15 Fe2 C14 C13 -118.2(4) . . . . ? C16 Fe2 C14 C13 -81.8(3) . . . . ? C13 C14 C15 C16 0.2(5) . . . . ? Fe2 C14 C15 C16 -59.2(3) . . . . ? C13 C14 C15 Fe2 59.4(3) . . . . ? C17 Fe2 C15 C16 37.9(3) . . . . ? C13 Fe2 C15 C16 81.7(4) . . . . ? C12 Fe2 C15 C16 -28.3(15) . . . . ? C8 Fe2 C15 C16 170.3(3) . . . . ? C9 Fe2 C15 C16 -151.4(3) . . . . ? C14 Fe2 C15 C16 120.6(5) . . . . ? C11 Fe2 C15 C16 -67.2(5) . . . . ? C10 Fe2 C15 C16 -107.4(4) . . . . ? C17 Fe2 C15 C14 -82.7(4) . . . . ? C13 Fe2 C15 C14 -38.9(3) . . . . ? C12 Fe2 C15 C14 -148.9(13) . . . . ? C8 Fe2 C15 C14 49.7(5) . . . . ? C9 Fe2 C15 C14 88.0(4) . . . . ? C11 Fe2 C15 C14 172.2(3) . . . . ? C10 Fe2 C15 C14 132.1(3) . . . . ? C16 Fe2 C15 C14 -120.6(5) . . . . ? C14 C15 C16 C17 -0.1(5) . . . . ? Fe2 C15 C16 C17 -59.0(3) . . . . ? C14 C15 C16 Fe2 58.8(3) . . . . ? C17 Fe2 C16 C15 -119.0(5) . . . . ? C13 Fe2 C16 C15 -81.6(4) . . . . ? C12 Fe2 C16 C15 174.2(4) . . . . ? C8 Fe2 C16 C15 -145.3(11) . . . . ? C9 Fe2 C16 C15 53.3(5) . . . . ? C14 Fe2 C16 C15 -36.8(4) . . . . ? C11 Fe2 C16 C15 134.0(4) . . . . ? C10 Fe2 C16 C15 91.1(4) . . . . ? C13 Fe2 C16 C17 37.4(3) . . . . ? C12 Fe2 C16 C17 -66.8(4) . . . . ? C8 Fe2 C16 C17 -26.3(13) . . . . ? C9 Fe2 C16 C17 172.3(3) . . . . ? C14 Fe2 C16 C17 82.2(4) . . . . ? C11 Fe2 C16 C17 -107.0(3) . . . . ? C10 Fe2 C16 C17 -149.9(3) . . . . ? C15 Fe2 C16 C17 119.0(5) . . . . ? C14 C13 C17 C16 0.2(5) . . . . ? Fe2 C13 C17 C16 60.3(3) . . . . ? C14 C13 C17 Fe2 -60.1(3) . . . . ? C15 C16 C17 C13 0.0(5) . . . . ? Fe2 C16 C17 C13 -59.8(3) . . . . ? C15 C16 C17 Fe2 59.8(3) . . . . ? C12 Fe2 C17 C13 -106.4(3) . . . . ? C8 Fe2 C17 C13 -65.9(4) . . . . ? C9 Fe2 C17 C13 -34.3(13) . . . . ? C14 Fe2 C17 C13 39.0(3) . . . . ? C11 Fe2 C17 C13 -149.6(3) . . . . ? C10 Fe2 C17 C13 176.4(4) . . . . ? C15 Fe2 C17 C13 82.4(4) . . . . ? C16 Fe2 C17 C13 119.5(5) . . . . ? C13 Fe2 C17 C16 -119.5(5) . . . . ? C12 Fe2 C17 C16 134.0(3) . . . . ? C8 Fe2 C17 C16 174.6(3) . . . . ? C9 Fe2 C17 C16 -153.9(10) . . . . ? C14 Fe2 C17 C16 -80.5(4) . . . . ? C11 Fe2 C17 C16 90.9(3) . . . . ? C10 Fe2 C17 C16 56.9(5) . . . . ? C15 Fe2 C17 C16 -37.2(3) . . . . ? C6 C7 C18 C19 2.7(6) . . . . ? C3 C7 C18 C19 -164.6(3) . . . . ? Fe1 C7 C18 C19 88.9(4) . . . . ? C6 C7 C18 C22 -178.2(3) . . . . ? C3 C7 C18 C22 14.5(6) . . . . ? Fe1 C7 C18 C22 -92.1(4) . . . . ? C6 C7 C18 Fe3 93.1(4) . . . . ? C3 C7 C18 Fe3 -74.2(4) . . . . ? Fe1 C7 C18 Fe3 179.25(17) . . . . ? C25 Fe3 C18 C19 -157.4(7) . . . . ? C27 Fe3 C18 C19 122.9(3) . . . . ? C26 Fe3 C18 C19 165.6(3) . . . . ? C24 Fe3 C18 C19 46.7(7) . . . . ? C22 Fe3 C18 C19 -118.1(3) . . . . ? C21 Fe3 C18 C19 -81.0(2) . . . . ? C23 Fe3 C18 C19 80.7(3) . . . . ? C20 Fe3 C18 C19 -37.3(2) . . . . ? C25 Fe3 C18 C22 -39.3(8) . . . . ? C27 Fe3 C18 C22 -119.0(3) . . . . ? C26 Fe3 C18 C22 -76.3(3) . . . . ? C24 Fe3 C18 C22 164.8(7) . . . . ? C21 Fe3 C18 C22 37.1(2) . . . . ? C23 Fe3 C18 C22 -161.2(3) . . . . ? C19 Fe3 C18 C22 118.1(3) . . . . ? C20 Fe3 C18 C22 80.8(2) . . . . ? C25 Fe3 C18 C7 80.7(8) . . . . ? C27 Fe3 C18 C7 1.0(4) . . . . ? C26 Fe3 C18 C7 43.7(4) . . . . ? C24 Fe3 C18 C7 -75.2(8) . . . . ? C22 Fe3 C18 C7 120.0(4) . . . . ? C21 Fe3 C18 C7 157.1(4) . . . . ? C23 Fe3 C18 C7 -41.2(4) . . . . ? C19 Fe3 C18 C7 -121.9(4) . . . . ? C20 Fe3 C18 C7 -159.2(4) . . . . ? C22 C18 C19 C20 -0.2(4) . . . . ? C7 C18 C19 C20 179.0(4) . . . . ? Fe3 C18 C19 C20 59.2(3) . . . . ? C22 C18 C19 Fe3 -59.5(2) . . . . ? C7 C18 C19 Fe3 119.8(4) . . . . ? C25 Fe3 C19 C20 39.5(7) . . . . ? C27 Fe3 C19 C20 162.8(3) . . . . ? C26 Fe3 C19 C20 -160.6(6) . . . . ? C24 Fe3 C19 C20 77.9(4) . . . . ? C22 Fe3 C19 C20 -81.1(2) . . . . ? C21 Fe3 C19 C20 -37.4(2) . . . . ? C23 Fe3 C19 C20 120.2(3) . . . . ? C18 Fe3 C19 C20 -119.6(3) . . . . ? C25 Fe3 C19 C18 159.1(7) . . . . ? C27 Fe3 C19 C18 -77.6(3) . . . . ? C26 Fe3 C19 C18 -41.0(7) . . . . ? C24 Fe3 C19 C18 -162.5(3) . . . . ? C22 Fe3 C19 C18 38.5(2) . . . . ? C21 Fe3 C19 C18 82.2(2) . . . . ? C23 Fe3 C19 C18 -120.2(3) . . . . ? C20 Fe3 C19 C18 119.6(3) . . . . ? C18 C19 C20 C21 -0.2(5) . . . . ? Fe3 C19 C20 C21 58.9(3) . . . . ? C18 C19 C20 Fe3 -59.1(3) . . . . ? C25 Fe3 C20 C19 -163.4(4) . . . . ? C27 Fe3 C20 C19 -48.4(7) . . . . ? C26 Fe3 C20 C19 165.2(5) . . . . ? C24 Fe3 C20 C19 -121.4(3) . . . . ? C22 Fe3 C20 C19 82.0(2) . . . . ? C21 Fe3 C20 C19 119.7(3) . . . . ? C23 Fe3 C20 C19 -80.4(3) . . . . ? C18 Fe3 C20 C19 37.7(2) . . . . ? C25 Fe3 C20 C21 76.8(4) . . . . ? C27 Fe3 C20 C21 -168.1(5) . . . . ? C26 Fe3 C20 C21 45.4(6) . . . . ? C24 Fe3 C20 C21 118.9(3) . . . . ? C22 Fe3 C20 C21 -37.8(2) . . . . ? C23 Fe3 C20 C21 159.9(3) . . . . ? C18 Fe3 C20 C21 -82.1(2) . . . . ? C19 Fe3 C20 C21 -119.7(3) . . . . ? C19 C20 C21 C22 0.5(5) . . . . ? Fe3 C20 C21 C22 59.6(3) . . . . ? C19 C20 C21 Fe3 -59.1(3) . . . . ? C25 Fe3 C21 C22 121.3(4) . . . . ? C27 Fe3 C21 C22 51.2(6) . . . . ? C26 Fe3 C21 C22 80.7(4) . . . . ? C24 Fe3 C21 C22 161.1(4) . . . . ? C23 Fe3 C21 C22 -171.3(5) . . . . ? C18 Fe3 C21 C22 -37.6(2) . . . . ? C19 Fe3 C21 C22 -81.6(2) . . . . ? C20 Fe3 C21 C22 -118.9(3) . . . . ? C25 Fe3 C21 C20 -119.8(4) . . . . ? C27 Fe3 C21 C20 170.1(5) . . . . ? C26 Fe3 C21 C20 -160.4(3) . . . . ? C24 Fe3 C21 C20 -80.0(4) . . . . ? C22 Fe3 C21 C20 118.9(3) . . . . ? C23 Fe3 C21 C20 -52.5(6) . . . . ? C18 Fe3 C21 C20 81.3(2) . . . . ? C19 Fe3 C21 C20 37.3(2) . . . . ? C20 C21 C22 C18 -0.6(4) . . . . ? Fe3 C21 C22 C18 59.2(2) . . . . ? C20 C21 C22 Fe3 -59.9(3) . . . . ? C19 C18 C22 C21 0.5(4) . . . . ? C7 C18 C22 C21 -178.7(3) . . . . ? Fe3 C18 C22 C21 -59.3(3) . . . . ? C19 C18 C22 Fe3 59.8(2) . . . . ? C7 C18 C22 Fe3 -119.4(4) . . . . ? C25 Fe3 C22 C21 -75.5(4) . . . . ? C27 Fe3 C22 C21 -159.1(3) . . . . ? C26 Fe3 C22 C21 -117.2(3) . . . . ? C24 Fe3 C22 C21 -46.3(7) . . . . ? C23 Fe3 C22 C21 170.9(6) . . . . ? C18 Fe3 C22 C21 119.9(3) . . . . ? C19 Fe3 C22 C21 81.6(2) . . . . ? C20 Fe3 C22 C21 37.9(2) . . . . ? C25 Fe3 C22 C18 164.6(4) . . . . ? C27 Fe3 C22 C18 81.0(3) . . . . ? C26 Fe3 C22 C18 122.9(3) . . . . ? C24 Fe3 C22 C18 -166.3(7) . . . . ? C21 Fe3 C22 C18 -119.9(3) . . . . ? C23 Fe3 C22 C18 51.0(6) . . . . ? C19 Fe3 C22 C18 -38.4(2) . . . . ? C20 Fe3 C22 C18 -82.0(2) . . . . ? C25 Fe3 C23 C24 36.5(5) . . . . ? C27 Fe3 C23 C24 118.8(6) . . . . ? C26 Fe3 C23 C24 80.1(5) . . . . ? C22 Fe3 C23 C24 159.1(6) . . . . ? C21 Fe3 C23 C24 -37.6(8) . . . . ? C18 Fe3 C23 C24 -162.6(4) . . . . ? C19 Fe3 C23 C24 -119.3(5) . . . . ? C20 Fe3 C23 C24 -76.4(5) . . . . ? C25 Fe3 C23 C27 -82.3(4) . . . . ? C26 Fe3 C23 C27 -38.7(4) . . . . ? C24 Fe3 C23 C27 -118.8(6) . . . . ? C22 Fe3 C23 C27 40.2(7) . . . . ? C21 Fe3 C23 C27 -156.4(5) . . . . ? C18 Fe3 C23 C27 78.5(4) . . . . ? C19 Fe3 C23 C27 121.9(3) . . . . ? C20 Fe3 C23 C27 164.8(3) . . . . ? C27 C23 C24 C25 0.8(7) . . . . ? Fe3 C23 C24 C25 -58.4(4) . . . . ? C27 C23 C24 Fe3 59.2(4) . . . . ? C27 Fe3 C24 C25 83.0(5) . . . . ? C26 Fe3 C24 C25 38.7(4) . . . . ? C22 Fe3 C24 C25 -40.2(9) . . . . ? C21 Fe3 C24 C25 -74.0(5) . . . . ? C23 Fe3 C24 C25 121.0(7) . . . . ? C18 Fe3 C24 C25 166.8(6) . . . . ? C19 Fe3 C24 C25 -158.2(4) . . . . ? C20 Fe3 C24 C25 -116.3(5) . . . . ? C25 Fe3 C24 C23 -121.0(7) . . . . ? C27 Fe3 C24 C23 -37.9(4) . . . . ? C26 Fe3 C24 C23 -82.3(5) . . . . ? C22 Fe3 C24 C23 -161.2(5) . . . . ? C21 Fe3 C24 C23 165.0(4) . . . . ? C18 Fe3 C24 C23 45.9(9) . . . . ? C19 Fe3 C24 C23 80.8(5) . . . . ? C20 Fe3 C24 C23 122.7(4) . . . . ? C23 C24 C25 C26 -2.2(7) . . . . ? Fe3 C24 C25 C26 -61.2(4) . . . . ? C23 C24 C25 Fe3 59.0(4) . . . . ? C27 Fe3 C25 C24 -80.0(5) . . . . ? C26 Fe3 C25 C24 -117.2(6) . . . . ? C22 Fe3 C25 C24 163.3(4) . . . . ? C21 Fe3 C25 C24 122.8(4) . . . . ? C23 Fe3 C25 C24 -36.4(4) . . . . ? C18 Fe3 C25 C24 -167.4(5) . . . . ? C19 Fe3 C25 C24 53.2(9) . . . . ? C20 Fe3 C25 C24 81.8(5) . . . . ? C27 Fe3 C25 C26 37.3(4) . . . . ? C24 Fe3 C25 C26 117.2(6) . . . . ? C22 Fe3 C25 C26 -79.4(5) . . . . ? C21 Fe3 C25 C26 -120.0(4) . . . . ? C23 Fe3 C25 C26 80.9(4) . . . . ? C18 Fe3 C25 C26 -50.2(9) . . . . ? C19 Fe3 C25 C26 170.4(5) . . . . ? C20 Fe3 C25 C26 -160.9(4) . . . . ? C24 C25 C26 C27 2.7(6) . . . . ? Fe3 C25 C26 C27 -58.7(4) . . . . ? C24 C25 C26 Fe3 61.4(4) . . . . ? C27 Fe3 C26 C25 -120.3(6) . . . . ? C24 Fe3 C26 C25 -38.5(4) . . . . ? C22 Fe3 C26 C25 118.6(4) . . . . ? C21 Fe3 C26 C25 76.5(5) . . . . ? C23 Fe3 C26 C25 -81.9(5) . . . . ? C18 Fe3 C26 C25 160.5(4) . . . . ? C19 Fe3 C26 C25 -168.1(6) . . . . ? C20 Fe3 C26 C25 43.9(8) . . . . ? C25 Fe3 C26 C27 120.3(6) . . . . ? C24 Fe3 C26 C27 81.8(4) . . . . ? C22 Fe3 C26 C27 -121.1(3) . . . . ? C21 Fe3 C26 C27 -163.2(3) . . . . ? C23 Fe3 C26 C27 38.4(3) . . . . ? C18 Fe3 C26 C27 -79.2(4) . . . . ? C19 Fe3 C26 C27 -47.8(8) . . . . ? C20 Fe3 C26 C27 164.2(4) . . . . ? C24 C23 C27 C26 0.9(6) . . . . ? Fe3 C23 C27 C26 60.3(3) . . . . ? C24 C23 C27 Fe3 -59.5(4) . . . . ? C25 C26 C27 C23 -2.2(6) . . . . ? Fe3 C26 C27 C23 -60.8(3) . . . . ? C25 C26 C27 Fe3 58.6(4) . . . . ? C25 Fe3 C27 C23 80.8(4) . . . . ? C26 Fe3 C27 C23 117.6(5) . . . . ? C24 Fe3 C27 C23 37.5(4) . . . . ? C22 Fe3 C27 C23 -164.7(3) . . . . ? C21 Fe3 C27 C23 158.1(4) . . . . ? C18 Fe3 C27 C23 -121.4(3) . . . . ? C19 Fe3 C27 C23 -79.0(4) . . . . ? C20 Fe3 C27 C23 -42.3(7) . . . . ? C25 Fe3 C27 C26 -36.8(4) . . . . ? C24 Fe3 C27 C26 -80.1(4) . . . . ? C22 Fe3 C27 C26 77.7(4) . . . . ? C21 Fe3 C27 C26 40.5(7) . . . . ? C23 Fe3 C27 C26 -117.6(5) . . . . ? C18 Fe3 C27 C26 121.0(4) . . . . ? C19 Fe3 C27 C26 163.5(4) . . . . ? C20 Fe3 C27 C26 -159.9(6) . . . . ? C40 P1 C28 C29 142.2(3) . . . . ? C34 P1 C28 C29 -109.1(3) . . . . ? Fe1 P1 C28 C29 18.7(4) . . . . ? C40 P1 C28 C33 -37.4(3) . . . . ? C34 P1 C28 C33 71.4(3) . . . . ? Fe1 P1 C28 C33 -160.9(3) . . . . ? C33 C28 C29 C30 -1.0(7) . . . . ? P1 C28 C29 C30 179.5(4) . . . . ? C28 C29 C30 C31 0.8(8) . . . . ? C29 C30 C31 C32 -0.5(8) . . . . ? C30 C31 C32 C33 0.3(7) . . . . ? C31 C32 C33 C28 -0.4(7) . . . . ? C29 C28 C33 C32 0.8(6) . . . . ? P1 C28 C33 C32 -179.7(3) . . . . ? C40 P1 C34 C35 110.2(3) . . . . ? C28 P1 C34 C35 4.8(4) . . . . ? Fe1 P1 C34 C35 -127.4(3) . . . . ? C40 P1 C34 C39 -74.2(3) . . . . ? C28 P1 C34 C39 -179.6(3) . . . . ? Fe1 P1 C34 C39 48.2(3) . . . . ? C39 C34 C35 C36 -0.3(6) . . . . ? P1 C34 C35 C36 175.3(3) . . . . ? C34 C35 C36 C37 0.2(7) . . . . ? C35 C36 C37 C38 0.3(7) . . . . ? C36 C37 C38 C39 -0.7(7) . . . . ? C37 C38 C39 C34 0.6(6) . . . . ? C35 C34 C39 C38 -0.1(6) . . . . ? P1 C34 C39 C38 -175.9(3) . . . . ? C28 P1 C40 C41 120.0(3) . . . . ? C34 P1 C40 C41 11.4(3) . . . . ? Fe1 P1 C40 C41 -111.2(3) . . . . ? C28 P1 C40 C45 -62.0(3) . . . . ? C34 P1 C40 C45 -170.6(3) . . . . ? Fe1 P1 C40 C45 66.9(3) . . . . ? C45 C40 C41 C42 -0.3(6) . . . . ? P1 C40 C41 C42 177.7(3) . . . . ? C40 C41 C42 C43 0.1(6) . . . . ? C41 C42 C43 C44 0.3(7) . . . . ? C42 C43 C44 C45 -0.3(7) . . . . ? C43 C44 C45 C40 0.0(7) . . . . ? C41 C40 C45 C44 0.3(6) . . . . ? P1 C40 C45 C44 -177.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.676 _refine_diff_density_min -0.266 _refine_diff_density_rms 0.068 _database_code_depnum_ccdc_archive 'CCDC 963173' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_pm026 #TrackingRef 'pm026.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H29 Cl2 Fe5 O6 Te' _chemical_formula_weight 1095.39 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' O O 0.0106 0.0060 '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' Te Te -0.5308 1.6751 '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 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.4459(12) _cell_length_b 16.7817(12) _cell_length_c 19.1562(12) _cell_angle_alpha 90.00 _cell_angle_beta 91.587(7) _cell_angle_gamma 90.00 _cell_volume 3999.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2605 _cell_measurement_theta_min 2.8847 _cell_measurement_theta_max 32.4816 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.819 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2156 _exptl_absorpt_coefficient_mu 2.665 _exptl_absorpt_correction_T_min 0.5792 _exptl_absorpt_correction_T_max 0.6906 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Micro-Focus (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION SUPER NOVA' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37191 _diffrn_reflns_av_R_equivalents 0.1478 _diffrn_reflns_av_sigmaI/netI 0.1026 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7033 _reflns_number_gt 4468 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _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^)+(0.1331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7033 _refine_ls_number_parameters 496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1182 _refine_ls_R_factor_gt 0.0784 _refine_ls_wR_factor_ref 0.2386 _refine_ls_wR_factor_gt 0.1927 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.54194(13) 0.28045(8) 0.10800(7) 0.0582(4) Uani 1 1 d . . . Fe2 Fe 0.68324(13) 0.37710(8) 0.04633(6) 0.0522(4) Uani 1 1 d . . . Fe3 Fe 0.72889(13) 0.03247(8) 0.00922(7) 0.0572(4) Uani 1 1 d . . . Fe4 Fe 1.01838(12) 0.35538(8) 0.20251(7) 0.0526(4) Uani 1 1 d . . . Fe5 Fe 0.63387(14) 0.21050(8) 0.35978(7) 0.0603(4) Uani 1 1 d . . . Te1 Te 0.65338(5) 0.34182(3) 0.21038(3) 0.0507(3) Uani 1 1 d . . . O1 O 0.4568(8) 0.1920(5) -0.0151(4) 0.093(3) Uani 1 1 d . . . O2 O 0.4066(9) 0.1764(6) 0.1903(6) 0.107(3) Uani 1 1 d . . . O3 O 0.3601(9) 0.3812(6) 0.0653(5) 0.104(3) Uani 1 1 d . . . O4 O 0.5835(11) 0.3428(5) -0.0908(4) 0.116(4) Uani 1 1 d . . . O5 O 0.5573(8) 0.5147(5) 0.0911(5) 0.090(3) Uani 1 1 d . . . O6 O 0.8377(8) 0.4855(6) -0.0161(4) 0.097(3) Uani 1 1 d . . . C1 C 0.5216(10) 0.2144(6) 0.0280(6) 0.067(3) Uani 1 1 d . . . C2 C 0.4607(11) 0.2188(8) 0.1609(6) 0.077(3) Uani 1 1 d . . . C3 C 0.4306(11) 0.3425(8) 0.0846(7) 0.079(3) Uani 1 1 d . . . C4 C 0.6191(12) 0.3567(6) -0.0380(6) 0.076(4) Uani 1 1 d . . . C5 C 0.6049(10) 0.4601(6) 0.0762(5) 0.064(3) Uani 1 1 d . . . C6 C 0.7799(10) 0.4409(7) 0.0076(5) 0.068(3) Uani 1 1 d . . . C7 C 0.6316(10) 0.1935(6) 0.0517(5) 0.060(3) Uani 1 1 d . . . C8 C 0.6883(9) 0.2606(5) 0.0686(4) 0.052(2) Uani 1 1 d . . . C9 C 0.7867(9) 0.2919(5) 0.0885(5) 0.052(2) Uani 1 1 d . . . C10 C 0.7843(8) 0.3546(5) 0.1402(4) 0.047(2) Uani 1 1 d . . . C11 C 0.6611(9) 0.1111(5) 0.0725(5) 0.054(2) Uani 1 1 d . . . C12 C 0.7578(10) 0.0858(6) 0.1039(5) 0.066(3) Uani 1 1 d . . . H12 H 0.8158 0.1178 0.1173 0.079 Uiso 1 1 calc R . . C13 C 0.7506(11) 0.0024(7) 0.1114(5) 0.076(3) Uani 1 1 d . . . H13 H 0.8042 -0.0305 0.1300 0.092 Uiso 1 1 calc R . . C14 C 0.6508(11) -0.0223(6) 0.0865(5) 0.068(3) Uani 1 1 d . . . H14 H 0.6265 -0.0748 0.0856 0.082 Uiso 1 1 calc R . . C15 C 0.5908(10) 0.0451(6) 0.0622(5) 0.066(3) Uani 1 1 d . . . H15 H 0.5209 0.0457 0.0437 0.079 Uiso 1 1 calc R . . C16 C 0.8614(13) 0.0501(11) -0.0495(8) 0.109(5) Uani 1 1 d . . . H16 H 0.9263 0.0722 -0.0339 0.130 Uiso 1 1 calc R . . C17 C 0.8316(18) -0.0295(10) -0.0489(9) 0.113(6) Uani 1 1 d . . . H17 H 0.8759 -0.0705 -0.0327 0.135 Uiso 1 1 calc R . . C18 C 0.7280(19) -0.0405(11) -0.0752(8) 0.115(6) Uani 1 1 d . . . H18 H 0.6901 -0.0881 -0.0793 0.138 Uiso 1 1 calc R . . C19 C 0.6923(14) 0.0372(12) -0.0947(6) 0.101(5) Uani 1 1 d . . . H19 H 0.6257 0.0503 -0.1148 0.121 Uiso 1 1 calc R . . C20 C 0.7736(15) 0.0891(9) -0.0784(7) 0.099(5) Uani 1 1 d . . . H20 H 0.7702 0.1438 -0.0859 0.119 Uiso 1 1 calc R . . C21 C 0.8775(8) 0.4002(5) 0.1605(4) 0.048(2) Uani 1 1 d . . . C22 C 0.9016(9) 0.4370(5) 0.2283(4) 0.054(2) Uani 1 1 d . . . H22 H 0.8581 0.4358 0.2669 0.065 Uiso 1 1 calc R . . C23 C 1.0040(11) 0.4752(6) 0.2245(5) 0.070(3) Uani 1 1 d . . . H23 H 1.0382 0.5032 0.2607 0.084 Uiso 1 1 calc R . . C24 C 1.0442(10) 0.4639(6) 0.1580(5) 0.070(3) Uani 1 1 d . . . H24 H 1.1098 0.4826 0.1426 0.084 Uiso 1 1 calc R . . C25 C 0.9683(9) 0.4189(6) 0.1178(5) 0.061(3) Uani 1 1 d . . . H25 H 0.9758 0.4039 0.0714 0.074 Uiso 1 1 calc R . . C26 C 0.9939(11) 0.2391(6) 0.2273(7) 0.077(3) Uani 1 1 d . . . H26 H 0.9278 0.2134 0.2290 0.093 Uiso 1 1 calc R . . C27 C 1.0579(11) 0.2459(7) 0.1695(6) 0.074(3) Uani 1 1 d . . . H27 H 1.0403 0.2259 0.1254 0.088 Uiso 1 1 calc R . . C28 C 1.1524(11) 0.2868(8) 0.1867(7) 0.087(4) Uani 1 1 d . . . H28 H 1.2093 0.2969 0.1574 0.104 Uiso 1 1 calc R . . C29 C 1.1448(12) 0.3103(8) 0.2582(7) 0.091(4) Uani 1 1 d . . . H29 H 1.1944 0.3408 0.2837 0.109 Uiso 1 1 calc R . . C30 C 1.0479(13) 0.2786(8) 0.2831(6) 0.088(4) Uani 1 1 d . . . H30 H 1.0239 0.2829 0.3285 0.106 Uiso 1 1 calc R . . C31 C 0.7110(8) 0.2466(5) 0.2731(5) 0.052(2) Uani 1 1 d . . . C32 C 0.6848(9) 0.1650(5) 0.2678(5) 0.058(3) Uani 1 1 d . . . H32 H 0.6415 0.1416 0.2332 0.069 Uiso 1 1 calc R . . C33 C 0.7357(10) 0.1252(6) 0.3244(5) 0.064(3) Uani 1 1 d . . . H33 H 0.7326 0.0707 0.3330 0.077 Uiso 1 1 calc R . . C34 C 0.7922(10) 0.1814(6) 0.3657(6) 0.072(3) Uani 1 1 d . . . H34 H 0.8322 0.1707 0.4063 0.087 Uiso 1 1 calc R . . C35 C 0.7774(9) 0.2562(6) 0.3349(5) 0.059(3) Uani 1 1 d . . . H35 H 0.8058 0.3040 0.3515 0.071 Uiso 1 1 calc R . . C36 C 0.4959(18) 0.2708(12) 0.3721(11) 0.128(8) Uani 1 1 d . . . H36 H 0.4690 0.3093 0.3414 0.153 Uiso 1 1 calc R . . C37 C 0.4711(13) 0.1905(12) 0.3677(9) 0.107(5) Uani 1 1 d . . . H37 H 0.4267 0.1652 0.3347 0.128 Uiso 1 1 calc R . . C38 C 0.5279(15) 0.1561(9) 0.4241(8) 0.102(5) Uani 1 1 d . . . H38 H 0.5265 0.1024 0.4362 0.123 Uiso 1 1 calc R . . C39 C 0.5871(16) 0.2150(15) 0.4595(8) 0.131(7) Uani 1 1 d . . . H39 H 0.6332 0.2073 0.4979 0.157 Uiso 1 1 calc R . . C40 C 0.565(2) 0.2865(12) 0.4270(12) 0.142(10) Uani 1 1 d . . . H40 H 0.5914 0.3362 0.4400 0.171 Uiso 1 1 calc R . . C111 C 0.3807(19) 0.5588(11) 0.2560(9) 0.137(7) Uani 1 1 d . . . H11A H 0.3370 0.5791 0.2932 0.165 Uiso 1 1 calc R . . H11B H 0.3917 0.6016 0.2230 0.165 Uiso 1 1 calc R . . Cl1 Cl 0.3188(9) 0.4855(7) 0.2171(5) 0.305(6) Uani 1 1 d . . . Cl2 Cl 0.5057(6) 0.5265(3) 0.2910(4) 0.184(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0514(10) 0.0630(8) 0.0592(8) 0.0003(6) -0.0178(7) -0.0025(7) Fe2 0.0627(10) 0.0521(7) 0.0411(7) -0.0001(5) -0.0139(6) 0.0029(6) Fe3 0.0655(11) 0.0552(8) 0.0500(8) 0.0031(6) -0.0117(7) -0.0082(7) Fe4 0.0505(9) 0.0643(8) 0.0424(7) 0.0050(6) -0.0077(6) -0.0043(6) Fe5 0.0737(12) 0.0587(8) 0.0487(8) 0.0003(6) 0.0076(8) -0.0068(7) Te1 0.0522(5) 0.0543(4) 0.0453(4) -0.0008(2) -0.0033(3) -0.0007(3) O1 0.095(7) 0.097(6) 0.084(5) -0.013(4) -0.055(5) -0.010(5) O2 0.092(8) 0.112(7) 0.117(8) 0.024(6) -0.012(6) -0.036(6) O3 0.085(8) 0.112(7) 0.113(7) 0.015(6) -0.017(6) 0.031(6) O4 0.187(12) 0.096(6) 0.062(5) -0.013(4) -0.076(6) 0.015(6) O5 0.096(7) 0.066(5) 0.107(6) -0.006(4) -0.001(5) 0.020(5) O6 0.103(8) 0.115(7) 0.074(5) 0.039(5) 0.000(5) -0.008(6) C1 0.064(8) 0.072(7) 0.064(6) -0.006(5) -0.024(6) 0.003(5) C2 0.061(8) 0.093(8) 0.074(7) 0.003(6) -0.031(6) 0.000(7) C3 0.058(8) 0.095(9) 0.084(8) 0.003(6) -0.020(7) -0.005(7) C4 0.110(11) 0.051(6) 0.064(7) -0.002(5) -0.019(7) 0.021(6) C5 0.077(9) 0.056(6) 0.058(6) -0.003(5) -0.015(6) -0.002(6) C6 0.074(9) 0.078(7) 0.053(6) 0.019(5) 0.005(6) 0.021(6) C7 0.071(8) 0.055(5) 0.053(5) -0.001(4) -0.013(5) 0.000(5) C8 0.057(7) 0.061(5) 0.038(4) -0.005(4) -0.017(4) -0.005(5) C9 0.068(7) 0.039(4) 0.048(5) 0.001(4) -0.003(5) 0.003(4) C10 0.053(6) 0.048(5) 0.039(4) 0.006(4) -0.004(4) 0.000(4) C11 0.060(7) 0.054(5) 0.048(5) -0.007(4) -0.018(5) -0.006(5) C12 0.093(9) 0.052(5) 0.052(5) 0.003(4) -0.027(6) -0.004(5) C13 0.092(10) 0.075(7) 0.060(6) 0.004(5) -0.035(6) -0.003(7) C14 0.102(10) 0.050(5) 0.052(5) 0.007(4) -0.004(6) -0.006(6) C15 0.079(9) 0.062(6) 0.056(6) -0.003(5) -0.006(6) -0.014(5) C16 0.065(11) 0.159(15) 0.102(11) 0.024(10) -0.007(9) -0.030(10) C17 0.138(18) 0.096(11) 0.108(12) 0.015(9) 0.058(13) 0.027(11) C18 0.147(19) 0.132(14) 0.068(8) -0.039(9) 0.030(10) -0.048(13) C19 0.098(13) 0.163(15) 0.042(6) 0.002(8) -0.012(7) -0.015(11) C20 0.114(14) 0.106(10) 0.076(8) 0.019(8) 0.002(9) -0.020(10) C21 0.058(7) 0.054(5) 0.033(4) 0.003(4) 0.002(4) -0.002(4) C22 0.073(8) 0.049(5) 0.039(4) 0.003(4) -0.006(5) -0.009(5) C23 0.087(9) 0.065(6) 0.057(6) 0.002(5) -0.018(6) -0.018(6) C24 0.065(8) 0.078(7) 0.066(6) 0.023(5) -0.012(6) -0.031(6) C25 0.063(7) 0.072(6) 0.050(5) 0.006(5) -0.002(5) -0.002(5) C26 0.067(8) 0.059(6) 0.106(10) 0.022(6) 0.002(8) 0.003(6) C27 0.065(9) 0.080(7) 0.075(7) -0.003(6) -0.014(6) 0.018(6) C28 0.058(9) 0.110(10) 0.092(9) 0.011(8) 0.001(7) 0.018(7) C29 0.074(10) 0.108(9) 0.089(9) 0.015(8) -0.026(8) 0.007(8) C30 0.106(12) 0.099(9) 0.060(7) 0.021(6) 0.008(8) 0.032(8) C31 0.052(7) 0.062(6) 0.043(5) 0.006(4) 0.000(4) -0.008(5) C32 0.068(8) 0.062(6) 0.043(5) 0.000(4) -0.002(5) 0.002(5) C33 0.069(8) 0.051(5) 0.073(7) 0.007(5) -0.009(6) 0.004(5) C34 0.079(9) 0.066(6) 0.071(7) 0.017(5) -0.017(6) 0.007(6) C35 0.054(7) 0.068(6) 0.056(5) -0.004(5) -0.003(5) -0.012(5) C36 0.138(19) 0.113(14) 0.137(15) 0.041(12) 0.083(15) 0.054(12) C37 0.084(12) 0.138(14) 0.100(11) 0.015(10) 0.021(10) -0.001(10) C38 0.117(14) 0.104(10) 0.088(10) 0.009(8) 0.047(10) -0.013(9) C39 0.126(17) 0.20(2) 0.072(9) -0.015(12) 0.028(10) -0.054(15) C40 0.19(3) 0.097(12) 0.150(18) -0.057(13) 0.107(19) -0.029(13) C111 0.18(2) 0.138(14) 0.097(11) -0.010(10) -0.023(12) -0.029(13) Cl1 0.283(12) 0.400(13) 0.232(8) -0.112(9) 0.006(8) -0.227(11) Cl2 0.146(6) 0.155(5) 0.249(7) -0.004(5) -0.035(5) 0.044(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C3 1.781(14) . ? Fe1 C2 1.782(14) . ? Fe1 C1 1.903(10) . ? Fe1 C8 2.018(10) . ? Fe1 C7 2.145(10) . ? Fe1 Te1 2.5844(16) . ? Fe1 Fe2 2.690(2) . ? Fe2 C6 1.786(13) . ? Fe2 C5 1.803(12) . ? Fe2 C4 1.815(12) . ? Fe2 C8 2.002(9) . ? Fe2 C9 2.074(10) . ? Fe2 C10 2.198(9) . ? Fe3 C11 1.996(9) . ? Fe3 C17 2.008(13) . ? Fe3 C14 2.015(10) . ? Fe3 C20 2.021(12) . ? Fe3 C18 2.028(13) . ? Fe3 C19 2.031(12) . ? Fe3 C15 2.031(12) . ? Fe3 C13 2.031(10) . ? Fe3 C16 2.044(14) . ? Fe3 C12 2.046(10) . ? Fe4 C27 2.009(11) . ? Fe4 C29 2.023(14) . ? Fe4 C25 2.026(10) . ? Fe4 C26 2.033(10) . ? Fe4 C30 2.037(11) . ? Fe4 C24 2.040(9) . ? Fe4 C21 2.052(10) . ? Fe4 C28 2.056(13) . ? Fe4 C23 2.064(10) . ? Fe4 C22 2.067(10) . ? Fe5 C36 2.013(17) . ? Fe5 C39 2.013(13) . ? Fe5 C35 2.014(10) . ? Fe5 C40 2.021(14) . ? Fe5 C34 2.031(13) . ? Fe5 C31 2.033(8) . ? Fe5 C32 2.037(9) . ? Fe5 C33 2.041(10) . ? Fe5 C38 2.045(12) . ? Fe5 C37 2.063(16) . ? Te1 C31 2.113(9) . ? Te1 C10 2.152(9) . ? O1 C1 1.198(13) . ? O2 C2 1.139(14) . ? O3 C3 1.145(15) . ? O4 C4 1.118(13) . ? O5 C5 1.131(12) . ? O6 C6 1.142(13) . ? C1 C7 1.473(16) . ? C7 C8 1.362(13) . ? C7 C11 1.482(13) . ? C8 C9 1.377(14) . ? C9 C10 1.446(12) . ? C10 C21 1.434(13) . ? C11 C12 1.396(15) . ? C11 C15 1.423(14) . ? C12 C13 1.410(14) . ? C12 H12 0.9300 . ? C13 C14 1.382(17) . ? C13 H13 0.9300 . ? C14 C15 1.426(15) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C20 1.38(2) . ? C16 C17 1.39(2) . ? C16 H16 0.9300 . ? C17 C18 1.38(2) . ? C17 H17 0.9300 . ? C18 C19 1.42(2) . ? C18 H18 0.9300 . ? C19 C20 1.36(2) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C25 1.448(13) . ? C21 C22 1.462(12) . ? C22 C23 1.430(15) . ? C22 H22 0.9300 . ? C23 C24 1.396(15) . ? C23 H23 0.9300 . ? C24 C25 1.420(15) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.387(16) . ? C26 C30 1.413(19) . ? C26 H26 0.9300 . ? C27 C28 1.394(18) . ? C27 H27 0.9300 . ? C28 C29 1.432(19) . ? C28 H28 0.9300 . ? C29 C30 1.412(19) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.410(13) . ? C31 C35 1.434(14) . ? C32 C33 1.408(14) . ? C32 H32 0.9300 . ? C33 C34 1.407(16) . ? C33 H33 0.9300 . ? C34 C35 1.398(14) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 C40 1.36(3) . ? C36 C37 1.38(2) . ? C36 H36 0.9300 . ? C37 C38 1.40(2) . ? C37 H37 0.9300 . ? C38 C39 1.40(2) . ? C38 H38 0.9300 . ? C39 C40 1.38(3) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C111 Cl1 1.621(18) . ? C111 Cl2 1.76(2) . ? C111 H11A 0.9700 . ? C111 H11B 0.9700 . ? 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 C3 Fe1 C2 91.9(6) . . ? C3 Fe1 C1 93.0(5) . . ? C2 Fe1 C1 93.2(5) . . ? C3 Fe1 C8 135.0(5) . . ? C2 Fe1 C8 130.4(5) . . ? C1 Fe1 C8 72.8(4) . . ? C3 Fe1 C7 133.1(5) . . ? C2 Fe1 C7 101.6(5) . . ? C1 Fe1 C7 42.2(4) . . ? C8 Fe1 C7 38.0(4) . . ? C3 Fe1 Te1 110.8(4) . . ? C2 Fe1 Te1 95.8(4) . . ? C1 Fe1 Te1 154.2(4) . . ? C8 Fe1 Te1 83.0(3) . . ? C7 Fe1 Te1 112.1(3) . . ? C3 Fe1 Fe2 92.9(4) . . ? C2 Fe1 Fe2 171.1(4) . . ? C1 Fe1 Fe2 94.1(4) . . ? C8 Fe1 Fe2 47.8(3) . . ? C7 Fe1 Fe2 80.4(3) . . ? Te1 Fe1 Fe2 75.48(5) . . ? C6 Fe2 C5 92.6(5) . . ? C6 Fe2 C4 91.6(6) . . ? C5 Fe2 C4 101.5(5) . . ? C6 Fe2 C8 131.0(5) . . ? C5 Fe2 C8 134.5(4) . . ? C4 Fe2 C8 90.9(4) . . ? C6 Fe2 C9 99.0(4) . . ? C5 Fe2 C9 138.2(4) . . ? C4 Fe2 C9 118.0(4) . . ? C8 Fe2 C9 39.4(4) . . ? C6 Fe2 C10 93.8(4) . . ? C5 Fe2 C10 100.1(4) . . ? C4 Fe2 C10 157.4(4) . . ? C8 Fe2 C10 69.1(3) . . ? C9 Fe2 C10 39.4(3) . . ? C6 Fe2 Fe1 178.2(4) . . ? C5 Fe2 Fe1 87.7(3) . . ? C4 Fe2 Fe1 90.0(4) . . ? C8 Fe2 Fe1 48.3(3) . . ? C9 Fe2 Fe1 79.6(3) . . ? C10 Fe2 Fe1 84.5(2) . . ? C11 Fe3 C17 164.9(7) . . ? C11 Fe3 C14 68.6(4) . . ? C17 Fe3 C14 119.9(5) . . ? C11 Fe3 C20 109.0(5) . . ? C17 Fe3 C20 65.7(6) . . ? C14 Fe3 C20 167.0(7) . . ? C11 Fe3 C18 153.0(8) . . ? C17 Fe3 C18 40.1(7) . . ? C14 Fe3 C18 108.5(5) . . ? C20 Fe3 C18 67.5(6) . . ? C11 Fe3 C19 118.8(6) . . ? C17 Fe3 C19 66.8(7) . . ? C14 Fe3 C19 129.6(6) . . ? C20 Fe3 C19 39.3(6) . . ? C18 Fe3 C19 41.1(6) . . ? C11 Fe3 C15 41.4(4) . . ? C17 Fe3 C15 153.1(6) . . ? C14 Fe3 C15 41.3(4) . . ? C20 Fe3 C15 128.5(6) . . ? C18 Fe3 C15 118.4(7) . . ? C19 Fe3 C15 108.4(6) . . ? C11 Fe3 C13 68.0(4) . . ? C17 Fe3 C13 109.6(7) . . ? C14 Fe3 C13 39.9(5) . . ? C20 Fe3 C13 152.2(7) . . ? C18 Fe3 C13 128.0(7) . . ? C19 Fe3 C13 166.9(6) . . ? C15 Fe3 C13 68.7(5) . . ? C11 Fe3 C16 126.9(6) . . ? C17 Fe3 C16 40.0(6) . . ? C14 Fe3 C16 152.1(6) . . ? C20 Fe3 C16 39.6(6) . . ? C18 Fe3 C16 68.6(7) . . ? C19 Fe3 C16 67.5(6) . . ? C15 Fe3 C16 165.3(6) . . ? C13 Fe3 C16 118.6(6) . . ? C11 Fe3 C12 40.4(4) . . ? C17 Fe3 C12 128.2(8) . . ? C14 Fe3 C12 68.0(4) . . ? C20 Fe3 C12 119.0(5) . . ? C18 Fe3 C12 165.5(8) . . ? C19 Fe3 C12 151.7(6) . . ? C15 Fe3 C12 69.0(5) . . ? C13 Fe3 C12 40.5(4) . . ? C16 Fe3 C12 107.5(6) . . ? C27 Fe4 C29 68.3(6) . . ? C27 Fe4 C25 107.6(5) . . ? C29 Fe4 C25 146.8(5) . . ? C27 Fe4 C26 40.1(5) . . ? C29 Fe4 C26 68.7(6) . . ? C25 Fe4 C26 130.3(5) . . ? C27 Fe4 C30 67.6(5) . . ? C29 Fe4 C30 40.7(6) . . ? C25 Fe4 C30 170.2(6) . . ? C26 Fe4 C30 40.6(5) . . ? C27 Fe4 C24 129.9(5) . . ? C29 Fe4 C24 115.2(5) . . ? C25 Fe4 C24 40.9(4) . . ? C26 Fe4 C24 168.7(5) . . ? C30 Fe4 C24 148.7(6) . . ? C27 Fe4 C21 115.2(5) . . ? C29 Fe4 C21 171.0(5) . . ? C25 Fe4 C21 41.6(4) . . ? C26 Fe4 C21 108.1(5) . . ? C30 Fe4 C21 131.6(5) . . ? C24 Fe4 C21 69.6(4) . . ? C27 Fe4 C28 40.1(5) . . ? C29 Fe4 C28 41.1(5) . . ? C25 Fe4 C28 114.1(5) . . ? C26 Fe4 C28 68.0(5) . . ? C30 Fe4 C28 68.1(5) . . ? C24 Fe4 C28 107.4(5) . . ? C21 Fe4 C28 146.6(5) . . ? C27 Fe4 C23 168.3(5) . . ? C29 Fe4 C23 109.1(6) . . ? C25 Fe4 C23 67.9(4) . . ? C26 Fe4 C23 150.8(5) . . ? C30 Fe4 C23 118.5(5) . . ? C24 Fe4 C23 39.8(4) . . ? C21 Fe4 C23 69.2(4) . . ? C28 Fe4 C23 130.6(6) . . ? C27 Fe4 C22 149.5(5) . . ? C29 Fe4 C22 131.6(5) . . ? C25 Fe4 C22 68.9(4) . . ? C26 Fe4 C22 118.0(4) . . ? C30 Fe4 C22 110.6(4) . . ? C24 Fe4 C22 68.2(4) . . ? C21 Fe4 C22 41.6(3) . . ? C28 Fe4 C22 170.0(5) . . ? C23 Fe4 C22 40.5(4) . . ? C36 Fe5 C39 66.4(8) . . ? C36 Fe5 C35 127.0(7) . . ? C39 Fe5 C35 119.5(6) . . ? C36 Fe5 C40 39.4(9) . . ? C39 Fe5 C40 39.9(8) . . ? C35 Fe5 C40 107.9(7) . . ? C36 Fe5 C34 160.8(9) . . ? C39 Fe5 C34 105.2(7) . . ? C35 Fe5 C34 40.4(4) . . ? C40 Fe5 C34 123.1(9) . . ? C36 Fe5 C31 111.7(5) . . ? C39 Fe5 C31 156.8(7) . . ? C35 Fe5 C31 41.5(4) . . ? C40 Fe5 C31 123.5(7) . . ? C34 Fe5 C31 68.8(4) . . ? C36 Fe5 C32 125.2(8) . . ? C39 Fe5 C32 159.9(8) . . ? C35 Fe5 C32 68.8(4) . . ? C40 Fe5 C32 159.3(9) . . ? C34 Fe5 C32 68.5(5) . . ? C31 Fe5 C32 40.5(4) . . ? C36 Fe5 C33 158.7(9) . . ? C39 Fe5 C33 122.7(8) . . ? C35 Fe5 C33 68.0(4) . . ? C40 Fe5 C33 159.1(10) . . ? C34 Fe5 C33 40.4(4) . . ? C31 Fe5 C33 68.0(4) . . ? C32 Fe5 C33 40.4(4) . . ? C36 Fe5 C38 65.6(7) . . ? C39 Fe5 C38 40.3(6) . . ? C35 Fe5 C38 154.7(7) . . ? C40 Fe5 C38 66.7(7) . . ? C34 Fe5 C38 120.0(6) . . ? C31 Fe5 C38 162.2(6) . . ? C32 Fe5 C38 125.1(5) . . ? C33 Fe5 C38 107.7(5) . . ? C36 Fe5 C37 39.7(7) . . ? C39 Fe5 C37 68.1(7) . . ? C35 Fe5 C37 163.5(6) . . ? C40 Fe5 C37 67.6(8) . . ? C34 Fe5 C37 155.6(6) . . ? C31 Fe5 C37 126.5(6) . . ? C32 Fe5 C37 109.4(6) . . ? C33 Fe5 C37 122.1(6) . . ? C38 Fe5 C37 39.9(7) . . ? C31 Te1 C10 100.3(3) . . ? C31 Te1 Fe1 107.2(3) . . ? C10 Te1 Fe1 88.0(3) . . ? O1 C1 C7 137.7(11) . . ? O1 C1 Fe1 144.0(10) . . ? C7 C1 Fe1 77.8(6) . . ? O2 C2 Fe1 174.8(11) . . ? O3 C3 Fe1 175.8(12) . . ? O4 C4 Fe2 177.1(13) . . ? O5 C5 Fe2 175.6(10) . . ? O6 C6 Fe2 175.7(10) . . ? C8 C7 C1 110.3(9) . . ? C8 C7 C11 125.7(10) . . ? C1 C7 C11 121.8(9) . . ? C8 C7 Fe1 65.9(6) . . ? C1 C7 Fe1 60.1(5) . . ? C11 C7 Fe1 128.9(7) . . ? C7 C8 C9 146.3(10) . . ? C7 C8 Fe2 138.0(8) . . ? C9 C8 Fe2 73.1(5) . . ? C7 C8 Fe1 76.0(7) . . ? C9 C8 Fe1 129.7(7) . . ? Fe2 C8 Fe1 84.0(4) . . ? C8 C9 C10 115.6(9) . . ? C8 C9 Fe2 67.5(6) . . ? C10 C9 Fe2 74.9(5) . . ? C21 C10 C9 122.8(9) . . ? C21 C10 Te1 120.3(6) . . ? C9 C10 Te1 112.7(6) . . ? C21 C10 Fe2 124.8(6) . . ? C9 C10 Fe2 65.6(5) . . ? Te1 C10 Fe2 95.9(4) . . ? C12 C11 C15 110.0(9) . . ? C12 C11 C7 127.1(9) . . ? C15 C11 C7 122.8(10) . . ? C12 C11 Fe3 71.7(6) . . ? C15 C11 Fe3 70.7(6) . . ? C7 C11 Fe3 124.0(6) . . ? C11 C12 C13 106.8(10) . . ? C11 C12 Fe3 67.9(5) . . ? C13 C12 Fe3 69.2(6) . . ? C11 C12 H12 126.6 . . ? C13 C12 H12 126.6 . . ? Fe3 C12 H12 127.8 . . ? C14 C13 C12 108.8(11) . . ? C14 C13 Fe3 69.4(6) . . ? C12 C13 Fe3 70.3(6) . . ? C14 C13 H13 125.6 . . ? C12 C13 H13 125.6 . . ? Fe3 C13 H13 126.3 . . ? C13 C14 C15 109.4(9) . . ? C13 C14 Fe3 70.7(7) . . ? C15 C14 Fe3 70.0(6) . . ? C13 C14 H14 125.3 . . ? C15 C14 H14 125.3 . . ? Fe3 C14 H14 125.6 . . ? C11 C15 C14 104.9(11) . . ? C11 C15 Fe3 68.0(6) . . ? C14 C15 Fe3 68.7(7) . . ? C11 C15 H15 127.5 . . ? C14 C15 H15 127.5 . . ? Fe3 C15 H15 127.3 . . ? C20 C16 C17 104.6(16) . . ? C20 C16 Fe3 69.3(8) . . ? C17 C16 Fe3 68.6(8) . . ? C20 C16 H16 127.7 . . ? C17 C16 H16 127.7 . . ? Fe3 C16 H16 126.0 . . ? C18 C17 C16 111.9(16) . . ? C18 C17 Fe3 70.7(9) . . ? C16 C17 Fe3 71.4(8) . . ? C18 C17 H17 124.1 . . ? C16 C17 H17 124.1 . . ? Fe3 C17 H17 125.4 . . ? C17 C18 C19 104.7(14) . . ? C17 C18 Fe3 69.1(8) . . ? C19 C18 Fe3 69.5(7) . . ? C17 C18 H18 127.7 . . ? C19 C18 H18 127.7 . . ? Fe3 C18 H18 125.3 . . ? C20 C19 C18 107.5(16) . . ? C20 C19 Fe3 69.9(8) . . ? C18 C19 Fe3 69.4(7) . . ? C20 C19 H19 126.2 . . ? C18 C19 H19 126.2 . . ? Fe3 C19 H19 126.0 . . ? C19 C20 C16 111.3(15) . . ? C19 C20 Fe3 70.7(7) . . ? C16 C20 Fe3 71.1(8) . . ? C19 C20 H20 124.3 . . ? C16 C20 H20 124.3 . . ? Fe3 C20 H20 125.5 . . ? C10 C21 C25 126.9(8) . . ? C10 C21 C22 127.7(8) . . ? C25 C21 C22 105.4(9) . . ? C10 C21 Fe4 125.9(6) . . ? C25 C21 Fe4 68.2(6) . . ? C22 C21 Fe4 69.8(6) . . ? C23 C22 C21 107.9(8) . . ? C23 C22 Fe4 69.6(6) . . ? C21 C22 Fe4 68.7(5) . . ? C23 C22 H22 126.1 . . ? C21 C22 H22 126.1 . . ? Fe4 C22 H22 127.2 . . ? C24 C23 C22 109.1(9) . . ? C24 C23 Fe4 69.2(6) . . ? C22 C23 Fe4 69.9(6) . . ? C24 C23 H23 125.4 . . ? C22 C23 H23 125.4 . . ? Fe4 C23 H23 127.1 . . ? C23 C24 C25 108.5(9) . . ? C23 C24 Fe4 71.0(5) . . ? C25 C24 Fe4 69.0(5) . . ? C23 C24 H24 125.7 . . ? C25 C24 H24 125.7 . . ? Fe4 C24 H24 125.8 . . ? C24 C25 C21 109.1(8) . . ? C24 C25 Fe4 70.1(6) . . ? C21 C25 Fe4 70.2(5) . . ? C24 C25 H25 125.5 . . ? C21 C25 H25 125.5 . . ? Fe4 C25 H25 125.9 . . ? C27 C26 C30 107.1(12) . . ? C27 C26 Fe4 69.0(6) . . ? C30 C26 Fe4 69.8(6) . . ? C27 C26 H26 126.5 . . ? C30 C26 H26 126.5 . . ? Fe4 C26 H26 126.3 . . ? C26 C27 C28 110.6(12) . . ? C26 C27 Fe4 70.9(6) . . ? C28 C27 Fe4 71.8(7) . . ? C26 C27 H27 124.7 . . ? C28 C27 H27 124.7 . . ? Fe4 C27 H27 124.2 . . ? C27 C28 C29 106.4(12) . . ? C27 C28 Fe4 68.1(7) . . ? C29 C28 Fe4 68.2(7) . . ? C27 C28 H28 126.8 . . ? C29 C28 H28 126.8 . . ? Fe4 C28 H28 128.4 . . ? C30 C29 C28 107.5(13) . . ? C30 C29 Fe4 70.2(8) . . ? C28 C29 Fe4 70.7(8) . . ? C30 C29 H29 126.3 . . ? C28 C29 H29 126.3 . . ? Fe4 C29 H29 124.5 . . ? C29 C30 C26 108.3(11) . . ? C29 C30 Fe4 69.1(7) . . ? C26 C30 Fe4 69.5(6) . . ? C29 C30 H30 125.9 . . ? C26 C30 H30 125.9 . . ? Fe4 C30 H30 127.1 . . ? C32 C31 C35 107.2(8) . . ? C32 C31 Fe5 69.9(5) . . ? C35 C31 Fe5 68.5(5) . . ? C32 C31 Te1 128.3(8) . . ? C35 C31 Te1 124.3(7) . . ? Fe5 C31 Te1 121.9(5) . . ? C33 C32 C31 107.9(9) . . ? C33 C32 Fe5 69.9(6) . . ? C31 C32 Fe5 69.6(5) . . ? C33 C32 H32 126.1 . . ? C31 C32 H32 126.1 . . ? Fe5 C32 H32 126.0 . . ? C34 C33 C32 108.8(9) . . ? C34 C33 Fe5 69.4(6) . . ? C32 C33 Fe5 69.6(6) . . ? C34 C33 H33 125.6 . . ? C32 C33 H33 125.6 . . ? Fe5 C33 H33 127.0 . . ? C35 C34 C33 107.8(10) . . ? C35 C34 Fe5 69.1(7) . . ? C33 C34 Fe5 70.2(7) . . ? C35 C34 H34 126.1 . . ? C33 C34 H34 126.1 . . ? Fe5 C34 H34 126.2 . . ? C34 C35 C31 108.3(9) . . ? C34 C35 Fe5 70.4(7) . . ? C31 C35 Fe5 70.0(6) . . ? C34 C35 H35 125.9 . . ? C31 C35 H35 125.9 . . ? Fe5 C35 H35 125.3 . . ? C40 C36 C37 111.7(18) . . ? C40 C36 Fe5 70.6(12) . . ? C37 C36 Fe5 72.1(9) . . ? C40 C36 H36 124.1 . . ? C37 C36 H36 124.1 . . ? Fe5 C36 H36 124.7 . . ? C36 C37 C38 104.3(18) . . ? C36 C37 Fe5 68.2(10) . . ? C38 C37 Fe5 69.4(10) . . ? C36 C37 H37 127.9 . . ? C38 C37 H37 127.9 . . ? Fe5 C37 H37 126.2 . . ? C39 C38 C37 109.3(15) . . ? C39 C38 Fe5 68.7(8) . . ? C37 C38 Fe5 70.8(8) . . ? C39 C38 H38 125.3 . . ? C37 C38 H38 125.3 . . ? Fe5 C38 H38 126.8 . . ? C40 C39 C38 107.4(19) . . ? C40 C39 Fe5 70.4(8) . . ? C38 C39 Fe5 71.1(8) . . ? C40 C39 H39 126.3 . . ? C38 C39 H39 126.3 . . ? Fe5 C39 H39 123.9 . . ? C36 C40 C39 107.2(17) . . ? C36 C40 Fe5 69.9(9) . . ? C39 C40 Fe5 69.7(9) . . ? C36 C40 H40 126.4 . . ? C39 C40 H40 126.4 . . ? Fe5 C40 H40 125.5 . . ? Cl1 C111 Cl2 110.1(12) . . ? Cl1 C111 H11A 109.6 . . ? Cl2 C111 H11A 109.6 . . ? Cl1 C111 H11B 109.6 . . ? Cl2 C111 H11B 109.6 . . ? H11A C111 H11B 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 C3 Fe1 Fe2 C6 139(12) . . . . ? C2 Fe1 Fe2 C6 16(12) . . . . ? C1 Fe1 Fe2 C6 -128(12) . . . . ? C8 Fe1 Fe2 C6 -66(12) . . . . ? C7 Fe1 Fe2 C6 -88(12) . . . . ? Te1 Fe1 Fe2 C6 28(12) . . . . ? C3 Fe1 Fe2 C5 37.3(5) . . . . ? C2 Fe1 Fe2 C5 -85(3) . . . . ? C1 Fe1 Fe2 C5 130.5(5) . . . . ? C8 Fe1 Fe2 C5 -167.2(5) . . . . ? C7 Fe1 Fe2 C5 170.5(5) . . . . ? Te1 Fe1 Fe2 C5 -73.5(3) . . . . ? C3 Fe1 Fe2 C4 -64.3(5) . . . . ? C2 Fe1 Fe2 C4 173(3) . . . . ? C1 Fe1 Fe2 C4 29.0(5) . . . . ? C8 Fe1 Fe2 C4 91.2(5) . . . . ? C7 Fe1 Fe2 C4 69.0(4) . . . . ? Te1 Fe1 Fe2 C4 -175.0(3) . . . . ? C3 Fe1 Fe2 C8 -155.5(5) . . . . ? C2 Fe1 Fe2 C8 82(3) . . . . ? C1 Fe1 Fe2 C8 -62.2(5) . . . . ? C7 Fe1 Fe2 C8 -22.2(5) . . . . ? Te1 Fe1 Fe2 C8 93.8(3) . . . . ? C3 Fe1 Fe2 C9 177.2(5) . . . . ? C2 Fe1 Fe2 C9 55(3) . . . . ? C1 Fe1 Fe2 C9 -89.5(4) . . . . ? C8 Fe1 Fe2 C9 -27.3(4) . . . . ? C7 Fe1 Fe2 C9 -49.5(4) . . . . ? Te1 Fe1 Fe2 C9 66.5(2) . . . . ? C3 Fe1 Fe2 C10 137.7(5) . . . . ? C2 Fe1 Fe2 C10 15(3) . . . . ? C1 Fe1 Fe2 C10 -129.1(4) . . . . ? C8 Fe1 Fe2 C10 -66.9(4) . . . . ? C7 Fe1 Fe2 C10 -89.1(4) . . . . ? Te1 Fe1 Fe2 C10 26.9(2) . . . . ? C3 Fe1 Te1 C31 144.8(5) . . . . ? C2 Fe1 Te1 C31 50.6(5) . . . . ? C1 Fe1 Te1 C31 -59.1(8) . . . . ? C8 Fe1 Te1 C31 -79.5(4) . . . . ? C7 Fe1 Te1 C31 -54.5(4) . . . . ? Fe2 Fe1 Te1 C31 -127.6(3) . . . . ? C3 Fe1 Te1 C10 -115.0(5) . . . . ? C2 Fe1 Te1 C10 150.8(5) . . . . ? C1 Fe1 Te1 C10 41.2(8) . . . . ? C8 Fe1 Te1 C10 20.7(3) . . . . ? C7 Fe1 Te1 C10 45.7(4) . . . . ? Fe2 Fe1 Te1 C10 -27.4(2) . . . . ? C3 Fe1 C1 O1 -23.7(16) . . . . ? C2 Fe1 C1 O1 68.3(16) . . . . ? C8 Fe1 C1 O1 -160.1(17) . . . . ? C7 Fe1 C1 O1 172.3(19) . . . . ? Te1 Fe1 C1 O1 178.5(10) . . . . ? Fe2 Fe1 C1 O1 -116.8(15) . . . . ? C3 Fe1 C1 C7 164.0(7) . . . . ? C2 Fe1 C1 C7 -103.9(7) . . . . ? C8 Fe1 C1 C7 27.6(5) . . . . ? Te1 Fe1 C1 C7 6.3(11) . . . . ? Fe2 Fe1 C1 C7 70.9(5) . . . . ? C3 Fe1 C2 O2 84(13) . . . . ? C1 Fe1 C2 O2 -9(13) . . . . ? C8 Fe1 C2 O2 -79(13) . . . . ? C7 Fe1 C2 O2 -51(13) . . . . ? Te1 Fe1 C2 O2 -165(13) . . . . ? Fe2 Fe1 C2 O2 -154(11) . . . . ? C2 Fe1 C3 O3 -120(17) . . . . ? C1 Fe1 C3 O3 -27(17) . . . . ? C8 Fe1 C3 O3 41(17) . . . . ? C7 Fe1 C3 O3 -12(17) . . . . ? Te1 Fe1 C3 O3 143(17) . . . . ? Fe2 Fe1 C3 O3 67(17) . . . . ? C6 Fe2 C4 O4 63(23) . . . . ? C5 Fe2 C4 O4 156(22) . . . . ? C8 Fe2 C4 O4 -68(23) . . . . ? C9 Fe2 C4 O4 -38(23) . . . . ? C10 Fe2 C4 O4 -41(23) . . . . ? Fe1 Fe2 C4 O4 -116(22) . . . . ? C6 Fe2 C5 O5 36(14) . . . . ? C4 Fe2 C5 O5 -56(14) . . . . ? C8 Fe2 C5 O5 -159(14) . . . . ? C9 Fe2 C5 O5 143(14) . . . . ? C10 Fe2 C5 O5 131(14) . . . . ? Fe1 Fe2 C5 O5 -146(14) . . . . ? C5 Fe2 C6 O6 -4(15) . . . . ? C4 Fe2 C6 O6 97(15) . . . . ? C8 Fe2 C6 O6 -170(15) . . . . ? C9 Fe2 C6 O6 -144(15) . . . . ? C10 Fe2 C6 O6 -105(15) . . . . ? Fe1 Fe2 C6 O6 -106(16) . . . . ? O1 C1 C7 C8 142.4(14) . . . . ? Fe1 C1 C7 C8 -44.4(7) . . . . ? O1 C1 C7 C11 -53.5(19) . . . . ? Fe1 C1 C7 C11 119.7(8) . . . . ? O1 C1 C7 Fe1 -173.2(17) . . . . ? C3 Fe1 C7 C8 112.0(8) . . . . ? C2 Fe1 C7 C8 -144.2(7) . . . . ? C1 Fe1 C7 C8 134.1(9) . . . . ? Te1 Fe1 C7 C8 -42.9(6) . . . . ? Fe2 Fe1 C7 C8 27.0(5) . . . . ? C3 Fe1 C7 C1 -22.1(9) . . . . ? C2 Fe1 C7 C1 81.7(7) . . . . ? C8 Fe1 C7 C1 -134.1(9) . . . . ? Te1 Fe1 C7 C1 -177.0(5) . . . . ? Fe2 Fe1 C7 C1 -107.1(6) . . . . ? C3 Fe1 C7 C11 -130.6(10) . . . . ? C2 Fe1 C7 C11 -26.7(11) . . . . ? C1 Fe1 C7 C11 -108.4(12) . . . . ? C8 Fe1 C7 C11 117.5(12) . . . . ? Te1 Fe1 C7 C11 74.5(10) . . . . ? Fe2 Fe1 C7 C11 144.5(10) . . . . ? C1 C7 C8 C9 -174.0(13) . . . . ? C11 C7 C8 C9 23(2) . . . . ? Fe1 C7 C8 C9 144.4(16) . . . . ? C1 C7 C8 Fe2 -22.4(14) . . . . ? C11 C7 C8 Fe2 174.3(8) . . . . ? Fe1 C7 C8 Fe2 -64.0(10) . . . . ? C1 C7 C8 Fe1 41.6(7) . . . . ? C11 C7 C8 Fe1 -121.7(10) . . . . ? C6 Fe2 C8 C7 -120.8(12) . . . . ? C5 Fe2 C8 C7 79.3(12) . . . . ? C4 Fe2 C8 C7 -27.9(12) . . . . ? C9 Fe2 C8 C7 -163.9(14) . . . . ? C10 Fe2 C8 C7 163.0(12) . . . . ? Fe1 Fe2 C8 C7 61.3(11) . . . . ? C6 Fe2 C8 C9 43.1(8) . . . . ? C5 Fe2 C8 C9 -116.7(7) . . . . ? C4 Fe2 C8 C9 136.0(7) . . . . ? C10 Fe2 C8 C9 -33.1(5) . . . . ? Fe1 Fe2 C8 C9 -134.7(6) . . . . ? C6 Fe2 C8 Fe1 177.9(5) . . . . ? C5 Fe2 C8 Fe1 18.0(7) . . . . ? C4 Fe2 C8 Fe1 -89.2(5) . . . . ? C9 Fe2 C8 Fe1 134.7(6) . . . . ? C10 Fe2 C8 Fe1 101.6(4) . . . . ? C3 Fe1 C8 C7 -106.9(8) . . . . ? C2 Fe1 C8 C7 48.9(8) . . . . ? C1 Fe1 C8 C7 -30.3(6) . . . . ? Te1 Fe1 C8 C7 140.5(6) . . . . ? Fe2 Fe1 C8 C7 -142.8(7) . . . . ? C3 Fe1 C8 C9 97.9(10) . . . . ? C2 Fe1 C8 C9 -106.3(10) . . . . ? C1 Fe1 C8 C9 174.5(10) . . . . ? C7 Fe1 C8 C9 -155.2(12) . . . . ? Te1 Fe1 C8 C9 -14.6(8) . . . . ? Fe2 Fe1 C8 C9 62.1(8) . . . . ? C3 Fe1 C8 Fe2 35.8(7) . . . . ? C2 Fe1 C8 Fe2 -168.4(5) . . . . ? C1 Fe1 C8 Fe2 112.5(4) . . . . ? C7 Fe1 C8 Fe2 142.8(7) . . . . ? Te1 Fe1 C8 Fe2 -76.7(2) . . . . ? C7 C8 C9 C10 -140.1(14) . . . . ? Fe2 C8 C9 C10 59.3(7) . . . . ? Fe1 C8 C9 C10 -7.4(12) . . . . ? C7 C8 C9 Fe2 160.5(16) . . . . ? Fe1 C8 C9 Fe2 -66.7(7) . . . . ? C6 Fe2 C9 C8 -148.5(6) . . . . ? C5 Fe2 C9 C8 107.2(8) . . . . ? C4 Fe2 C9 C8 -51.8(7) . . . . ? C10 Fe2 C9 C8 126.5(8) . . . . ? Fe1 Fe2 C9 C8 32.6(5) . . . . ? C6 Fe2 C9 C10 85.0(6) . . . . ? C5 Fe2 C9 C10 -19.3(9) . . . . ? C4 Fe2 C9 C10 -178.4(7) . . . . ? C8 Fe2 C9 C10 -126.5(8) . . . . ? Fe1 Fe2 C9 C10 -93.9(5) . . . . ? C8 C9 C10 C21 -172.3(8) . . . . ? Fe2 C9 C10 C21 -116.9(8) . . . . ? C8 C9 C10 Te1 30.7(10) . . . . ? Fe2 C9 C10 Te1 86.1(5) . . . . ? C8 C9 C10 Fe2 -55.4(7) . . . . ? C31 Te1 C10 C21 -83.2(7) . . . . ? Fe1 Te1 C10 C21 169.6(7) . . . . ? C31 Te1 C10 C9 74.4(7) . . . . ? Fe1 Te1 C10 C9 -32.8(6) . . . . ? C31 Te1 C10 Fe2 140.4(3) . . . . ? Fe1 Te1 C10 Fe2 33.2(2) . . . . ? C6 Fe2 C10 C21 14.6(8) . . . . ? C5 Fe2 C10 C21 -78.7(8) . . . . ? C4 Fe2 C10 C21 118.0(14) . . . . ? C8 Fe2 C10 C21 147.3(8) . . . . ? C9 Fe2 C10 C21 114.2(10) . . . . ? Fe1 Fe2 C10 C21 -165.4(7) . . . . ? C6 Fe2 C10 C9 -99.6(6) . . . . ? C5 Fe2 C10 C9 167.1(6) . . . . ? C4 Fe2 C10 C9 3.7(15) . . . . ? C8 Fe2 C10 C9 33.1(6) . . . . ? Fe1 Fe2 C10 C9 80.4(5) . . . . ? C6 Fe2 C10 Te1 148.1(4) . . . . ? C5 Fe2 C10 Te1 54.8(4) . . . . ? C4 Fe2 C10 Te1 -108.6(13) . . . . ? C8 Fe2 C10 Te1 -79.2(4) . . . . ? C9 Fe2 C10 Te1 -112.3(6) . . . . ? Fe1 Fe2 C10 Te1 -31.9(2) . . . . ? C8 C7 C11 C12 -9.9(16) . . . . ? C1 C7 C11 C12 -171.4(10) . . . . ? Fe1 C7 C11 C12 -96.1(13) . . . . ? C8 C7 C11 C15 170.3(10) . . . . ? C1 C7 C11 C15 8.8(14) . . . . ? Fe1 C7 C11 C15 84.1(12) . . . . ? C8 C7 C11 Fe3 -102.0(11) . . . . ? C1 C7 C11 Fe3 96.5(11) . . . . ? Fe1 C7 C11 Fe3 171.8(6) . . . . ? C17 Fe3 C11 C12 -46(2) . . . . ? C14 Fe3 C11 C12 80.8(7) . . . . ? C20 Fe3 C11 C12 -112.8(8) . . . . ? C18 Fe3 C11 C12 169.7(12) . . . . ? C19 Fe3 C11 C12 -154.7(8) . . . . ? C15 Fe3 C11 C12 119.9(9) . . . . ? C13 Fe3 C11 C12 37.6(7) . . . . ? C16 Fe3 C11 C12 -72.4(9) . . . . ? C17 Fe3 C11 C15 -166(2) . . . . ? C14 Fe3 C11 C15 -39.1(7) . . . . ? C20 Fe3 C11 C15 127.3(8) . . . . ? C18 Fe3 C11 C15 49.9(14) . . . . ? C19 Fe3 C11 C15 85.4(8) . . . . ? C13 Fe3 C11 C15 -82.2(7) . . . . ? C16 Fe3 C11 C15 167.8(8) . . . . ? C12 Fe3 C11 C15 -119.9(9) . . . . ? C17 Fe3 C11 C7 77(2) . . . . ? C14 Fe3 C11 C7 -156.3(10) . . . . ? C20 Fe3 C11 C7 10.1(11) . . . . ? C18 Fe3 C11 C7 -67.3(16) . . . . ? C19 Fe3 C11 C7 -31.8(11) . . . . ? C15 Fe3 C11 C7 -117.2(11) . . . . ? C13 Fe3 C11 C7 160.6(10) . . . . ? C16 Fe3 C11 C7 50.6(12) . . . . ? C12 Fe3 C11 C7 123.0(12) . . . . ? C15 C11 C12 C13 2.1(12) . . . . ? C7 C11 C12 C13 -177.7(9) . . . . ? Fe3 C11 C12 C13 -58.5(7) . . . . ? C15 C11 C12 Fe3 60.6(7) . . . . ? C7 C11 C12 Fe3 -119.3(10) . . . . ? C17 Fe3 C12 C11 166.2(7) . . . . ? C14 Fe3 C12 C11 -82.4(7) . . . . ? C20 Fe3 C12 C11 85.5(9) . . . . ? C18 Fe3 C12 C11 -161(2) . . . . ? C19 Fe3 C12 C11 52.1(15) . . . . ? C15 Fe3 C12 C11 -37.9(6) . . . . ? C13 Fe3 C12 C11 -119.2(10) . . . . ? C16 Fe3 C12 C11 127.0(8) . . . . ? C11 Fe3 C12 C13 119.2(10) . . . . ? C17 Fe3 C12 C13 -74.6(10) . . . . ? C14 Fe3 C12 C13 36.8(8) . . . . ? C20 Fe3 C12 C13 -155.3(9) . . . . ? C18 Fe3 C12 C13 -42(3) . . . . ? C19 Fe3 C12 C13 171.3(12) . . . . ? C15 Fe3 C12 C13 81.3(8) . . . . ? C16 Fe3 C12 C13 -113.8(9) . . . . ? C11 C12 C13 C14 -1.2(12) . . . . ? Fe3 C12 C13 C14 -58.9(8) . . . . ? C11 C12 C13 Fe3 57.6(7) . . . . ? C11 Fe3 C13 C14 82.5(7) . . . . ? C17 Fe3 C13 C14 -113.5(9) . . . . ? C20 Fe3 C13 C14 171.6(12) . . . . ? C18 Fe3 C13 C14 -72.2(11) . . . . ? C19 Fe3 C13 C14 -42(3) . . . . ? C15 Fe3 C13 C14 37.8(6) . . . . ? C16 Fe3 C13 C14 -156.4(8) . . . . ? C12 Fe3 C13 C14 120.0(11) . . . . ? C11 Fe3 C13 C12 -37.6(7) . . . . ? C17 Fe3 C13 C12 126.5(10) . . . . ? C14 Fe3 C13 C12 -120.0(11) . . . . ? C20 Fe3 C13 C12 51.6(16) . . . . ? C18 Fe3 C13 C12 167.7(10) . . . . ? C19 Fe3 C13 C12 -162(3) . . . . ? C15 Fe3 C13 C12 -82.2(8) . . . . ? C16 Fe3 C13 C12 83.6(10) . . . . ? C12 C13 C14 C15 0.0(13) . . . . ? Fe3 C13 C14 C15 -59.5(7) . . . . ? C12 C13 C14 Fe3 59.4(8) . . . . ? C11 Fe3 C14 C13 -80.9(7) . . . . ? C17 Fe3 C14 C13 85.2(11) . . . . ? C20 Fe3 C14 C13 -162(2) . . . . ? C18 Fe3 C14 C13 127.7(10) . . . . ? C19 Fe3 C14 C13 168.7(9) . . . . ? C15 Fe3 C14 C13 -120.1(9) . . . . ? C16 Fe3 C14 C13 48.6(14) . . . . ? C12 Fe3 C14 C13 -37.3(7) . . . . ? C11 Fe3 C14 C15 39.2(6) . . . . ? C17 Fe3 C14 C15 -154.7(9) . . . . ? C20 Fe3 C14 C15 -42(3) . . . . ? C18 Fe3 C14 C15 -112.2(10) . . . . ? C19 Fe3 C14 C15 -71.2(10) . . . . ? C13 Fe3 C14 C15 120.1(9) . . . . ? C16 Fe3 C14 C15 168.7(12) . . . . ? C12 Fe3 C14 C15 82.8(7) . . . . ? C12 C11 C15 C14 -2.1(11) . . . . ? C7 C11 C15 C14 177.8(9) . . . . ? Fe3 C11 C15 C14 59.1(7) . . . . ? C12 C11 C15 Fe3 -61.2(7) . . . . ? C7 C11 C15 Fe3 118.6(9) . . . . ? C13 C14 C15 C11 1.3(11) . . . . ? Fe3 C14 C15 C11 -58.6(6) . . . . ? C13 C14 C15 Fe3 59.9(8) . . . . ? C17 Fe3 C15 C11 172.0(14) . . . . ? C14 Fe3 C15 C11 117.1(9) . . . . ? C20 Fe3 C15 C11 -74.0(9) . . . . ? C18 Fe3 C15 C11 -156.8(9) . . . . ? C19 Fe3 C15 C11 -113.1(8) . . . . ? C13 Fe3 C15 C11 80.5(6) . . . . ? C16 Fe3 C15 C11 -42(2) . . . . ? C12 Fe3 C15 C11 37.0(6) . . . . ? C11 Fe3 C15 C14 -117.1(9) . . . . ? C17 Fe3 C15 C14 54.9(16) . . . . ? C20 Fe3 C15 C14 168.8(8) . . . . ? C18 Fe3 C15 C14 86.1(10) . . . . ? C19 Fe3 C15 C14 129.8(8) . . . . ? C13 Fe3 C15 C14 -36.6(6) . . . . ? C16 Fe3 C15 C14 -159(2) . . . . ? C12 Fe3 C15 C14 -80.1(7) . . . . ? C11 Fe3 C16 C20 -74.3(11) . . . . ? C17 Fe3 C16 C20 115.9(16) . . . . ? C14 Fe3 C16 C20 169.5(10) . . . . ? C18 Fe3 C16 C20 80.1(12) . . . . ? C19 Fe3 C16 C20 35.7(10) . . . . ? C15 Fe3 C16 C20 -41(3) . . . . ? C13 Fe3 C16 C20 -157.2(9) . . . . ? C12 Fe3 C16 C20 -114.7(10) . . . . ? C11 Fe3 C16 C17 169.7(11) . . . . ? C14 Fe3 C16 C17 53.6(18) . . . . ? C20 Fe3 C16 C17 -115.9(16) . . . . ? C18 Fe3 C16 C17 -35.8(11) . . . . ? C19 Fe3 C16 C17 -80.3(12) . . . . ? C15 Fe3 C16 C17 -157(2) . . . . ? C13 Fe3 C16 C17 86.8(12) . . . . ? C12 Fe3 C16 C17 129.4(12) . . . . ? C20 C16 C17 C18 -1.1(17) . . . . ? Fe3 C16 C17 C18 59.3(10) . . . . ? C20 C16 C17 Fe3 -60.4(11) . . . . ? C11 Fe3 C17 C18 -156(2) . . . . ? C14 Fe3 C17 C18 83.5(11) . . . . ? C20 Fe3 C17 C18 -83.3(11) . . . . ? C19 Fe3 C17 C18 -40.2(10) . . . . ? C15 Fe3 C17 C18 45.0(18) . . . . ? C13 Fe3 C17 C18 126.3(10) . . . . ? C16 Fe3 C17 C18 -122.3(15) . . . . ? C12 Fe3 C17 C18 167.9(9) . . . . ? C11 Fe3 C17 C16 -33(3) . . . . ? C14 Fe3 C17 C16 -154.2(9) . . . . ? C20 Fe3 C17 C16 39.0(10) . . . . ? C18 Fe3 C17 C16 122.3(15) . . . . ? C19 Fe3 C17 C16 82.1(11) . . . . ? C15 Fe3 C17 C16 167.3(11) . . . . ? C13 Fe3 C17 C16 -111.5(11) . . . . ? C12 Fe3 C17 C16 -69.9(12) . . . . ? C16 C17 C18 C19 1.2(16) . . . . ? Fe3 C17 C18 C19 60.9(9) . . . . ? C16 C17 C18 Fe3 -59.7(11) . . . . ? C11 Fe3 C18 C17 166.3(10) . . . . ? C14 Fe3 C18 C17 -114.7(10) . . . . ? C20 Fe3 C18 C17 78.5(10) . . . . ? C19 Fe3 C18 C17 115.6(14) . . . . ? C15 Fe3 C18 C17 -158.6(8) . . . . ? C13 Fe3 C18 C17 -74.5(11) . . . . ? C16 Fe3 C18 C17 35.7(9) . . . . ? C12 Fe3 C18 C17 -41(3) . . . . ? C11 Fe3 C18 C19 50.7(16) . . . . ? C17 Fe3 C18 C19 -115.6(14) . . . . ? C14 Fe3 C18 C19 129.7(10) . . . . ? C20 Fe3 C18 C19 -37.0(10) . . . . ? C15 Fe3 C18 C19 85.8(10) . . . . ? C13 Fe3 C18 C19 169.9(9) . . . . ? C16 Fe3 C18 C19 -79.9(10) . . . . ? C12 Fe3 C18 C19 -157(2) . . . . ? C17 C18 C19 C20 -0.8(15) . . . . ? Fe3 C18 C19 C20 59.8(9) . . . . ? C17 C18 C19 Fe3 -60.6(9) . . . . ? C11 Fe3 C19 C20 85.0(11) . . . . ? C17 Fe3 C19 C20 -79.4(12) . . . . ? C14 Fe3 C19 C20 170.1(9) . . . . ? C18 Fe3 C19 C20 -118.7(15) . . . . ? C15 Fe3 C19 C20 129.0(10) . . . . ? C13 Fe3 C19 C20 -156(2) . . . . ? C16 Fe3 C19 C20 -35.9(10) . . . . ? C12 Fe3 C19 C20 49.3(18) . . . . ? C11 Fe3 C19 C18 -156.3(10) . . . . ? C17 Fe3 C19 C18 39.2(9) . . . . ? C14 Fe3 C19 C18 -71.2(12) . . . . ? C20 Fe3 C19 C18 118.7(15) . . . . ? C15 Fe3 C19 C18 -112.4(10) . . . . ? C13 Fe3 C19 C18 -38(3) . . . . ? C16 Fe3 C19 C18 82.8(11) . . . . ? C12 Fe3 C19 C18 167.9(13) . . . . ? C18 C19 C20 C16 0.2(16) . . . . ? Fe3 C19 C20 C16 59.6(11) . . . . ? C18 C19 C20 Fe3 -59.4(9) . . . . ? C17 C16 C20 C19 0.5(17) . . . . ? Fe3 C16 C20 C19 -59.4(10) . . . . ? C17 C16 C20 Fe3 59.9(10) . . . . ? C11 Fe3 C20 C19 -112.7(11) . . . . ? C17 Fe3 C20 C19 82.5(12) . . . . ? C14 Fe3 C20 C19 -36(3) . . . . ? C18 Fe3 C20 C19 38.6(11) . . . . ? C15 Fe3 C20 C19 -70.5(12) . . . . ? C13 Fe3 C20 C19 168.7(12) . . . . ? C16 Fe3 C20 C19 121.8(15) . . . . ? C12 Fe3 C20 C19 -155.8(10) . . . . ? C11 Fe3 C20 C16 125.5(10) . . . . ? C17 Fe3 C20 C16 -39.3(11) . . . . ? C14 Fe3 C20 C16 -158(2) . . . . ? C18 Fe3 C20 C16 -83.2(12) . . . . ? C19 Fe3 C20 C16 -121.8(15) . . . . ? C15 Fe3 C20 C16 167.7(9) . . . . ? C13 Fe3 C20 C16 46.9(17) . . . . ? C12 Fe3 C20 C16 82.4(11) . . . . ? C9 C10 C21 C25 29.3(14) . . . . ? Te1 C10 C21 C25 -175.4(7) . . . . ? Fe2 C10 C21 C25 -52.1(13) . . . . ? C9 C10 C21 C22 -150.2(9) . . . . ? Te1 C10 C21 C22 5.1(13) . . . . ? Fe2 C10 C21 C22 128.4(8) . . . . ? C9 C10 C21 Fe4 -59.1(10) . . . . ? Te1 C10 C21 Fe4 96.3(7) . . . . ? Fe2 C10 C21 Fe4 -140.5(5) . . . . ? C27 Fe4 C21 C10 32.2(8) . . . . ? C29 Fe4 C21 C10 -79(3) . . . . ? C25 Fe4 C21 C10 120.6(9) . . . . ? C26 Fe4 C21 C10 -10.5(8) . . . . ? C30 Fe4 C21 C10 -49.4(10) . . . . ? C24 Fe4 C21 C10 157.8(8) . . . . ? C28 Fe4 C21 C10 66.8(11) . . . . ? C23 Fe4 C21 C10 -159.6(8) . . . . ? C22 Fe4 C21 C10 -122.5(9) . . . . ? C27 Fe4 C21 C25 -88.4(7) . . . . ? C29 Fe4 C21 C25 161(3) . . . . ? C26 Fe4 C21 C25 -131.1(6) . . . . ? C30 Fe4 C21 C25 -170.1(7) . . . . ? C24 Fe4 C21 C25 37.2(6) . . . . ? C28 Fe4 C21 C25 -53.8(10) . . . . ? C23 Fe4 C21 C25 79.8(6) . . . . ? C22 Fe4 C21 C25 116.9(8) . . . . ? C27 Fe4 C21 C22 154.7(6) . . . . ? C29 Fe4 C21 C22 44(3) . . . . ? C25 Fe4 C21 C22 -116.9(8) . . . . ? C26 Fe4 C21 C22 112.0(6) . . . . ? C30 Fe4 C21 C22 73.0(8) . . . . ? C24 Fe4 C21 C22 -79.7(6) . . . . ? C28 Fe4 C21 C22 -170.7(8) . . . . ? C23 Fe4 C21 C22 -37.1(5) . . . . ? C10 C21 C22 C23 179.1(9) . . . . ? C25 C21 C22 C23 -0.5(11) . . . . ? Fe4 C21 C22 C23 58.8(7) . . . . ? C10 C21 C22 Fe4 120.3(10) . . . . ? C25 C21 C22 Fe4 -59.2(6) . . . . ? C27 Fe4 C22 C23 -169.3(8) . . . . ? C29 Fe4 C22 C23 68.6(8) . . . . ? C25 Fe4 C22 C23 -80.4(6) . . . . ? C26 Fe4 C22 C23 154.2(7) . . . . ? C30 Fe4 C22 C23 110.1(7) . . . . ? C24 Fe4 C22 C23 -36.3(6) . . . . ? C21 Fe4 C22 C23 -119.7(7) . . . . ? C28 Fe4 C22 C23 29(3) . . . . ? C27 Fe4 C22 C21 -49.6(10) . . . . ? C29 Fe4 C22 C21 -171.6(7) . . . . ? C25 Fe4 C22 C21 39.4(5) . . . . ? C26 Fe4 C22 C21 -86.1(7) . . . . ? C30 Fe4 C22 C21 -130.2(7) . . . . ? C24 Fe4 C22 C21 83.5(6) . . . . ? C28 Fe4 C22 C21 149(3) . . . . ? C23 Fe4 C22 C21 119.7(7) . . . . ? C21 C22 C23 C24 0.0(12) . . . . ? Fe4 C22 C23 C24 58.2(8) . . . . ? C21 C22 C23 Fe4 -58.2(6) . . . . ? C27 Fe4 C23 C24 32(3) . . . . ? C29 Fe4 C23 C24 106.7(8) . . . . ? C25 Fe4 C23 C24 -37.9(7) . . . . ? C26 Fe4 C23 C24 -172.9(10) . . . . ? C30 Fe4 C23 C24 150.2(8) . . . . ? C21 Fe4 C23 C24 -82.8(7) . . . . ? C28 Fe4 C23 C24 65.6(9) . . . . ? C22 Fe4 C23 C24 -120.8(9) . . . . ? C27 Fe4 C23 C22 152(2) . . . . ? C29 Fe4 C23 C22 -132.5(6) . . . . ? C25 Fe4 C23 C22 82.9(6) . . . . ? C26 Fe4 C23 C22 -52.1(13) . . . . ? C30 Fe4 C23 C22 -89.0(8) . . . . ? C24 Fe4 C23 C22 120.8(9) . . . . ? C21 Fe4 C23 C22 38.0(5) . . . . ? C28 Fe4 C23 C22 -173.6(6) . . . . ? C22 C23 C24 C25 0.5(13) . . . . ? Fe4 C23 C24 C25 59.1(8) . . . . ? C22 C23 C24 Fe4 -58.6(7) . . . . ? C27 Fe4 C24 C23 -172.0(8) . . . . ? C29 Fe4 C24 C23 -90.1(8) . . . . ? C25 Fe4 C24 C23 119.4(10) . . . . ? C26 Fe4 C24 C23 162(3) . . . . ? C30 Fe4 C24 C23 -57.2(12) . . . . ? C21 Fe4 C24 C23 81.6(7) . . . . ? C28 Fe4 C24 C23 -133.6(8) . . . . ? C22 Fe4 C24 C23 36.9(7) . . . . ? C27 Fe4 C24 C25 68.5(9) . . . . ? C29 Fe4 C24 C25 150.5(7) . . . . ? C26 Fe4 C24 C25 43(3) . . . . ? C30 Fe4 C24 C25 -176.6(9) . . . . ? C21 Fe4 C24 C25 -37.8(6) . . . . ? C28 Fe4 C24 C25 107.0(8) . . . . ? C23 Fe4 C24 C25 -119.4(10) . . . . ? C22 Fe4 C24 C25 -82.5(7) . . . . ? C23 C24 C25 C21 -0.8(12) . . . . ? Fe4 C24 C25 C21 59.5(7) . . . . ? C23 C24 C25 Fe4 -60.3(8) . . . . ? C10 C21 C25 C24 -178.8(10) . . . . ? C22 C21 C25 C24 0.7(11) . . . . ? Fe4 C21 C25 C24 -59.5(8) . . . . ? C10 C21 C25 Fe4 -119.3(9) . . . . ? C22 C21 C25 Fe4 60.2(6) . . . . ? C27 Fe4 C25 C24 -131.5(7) . . . . ? C29 Fe4 C25 C24 -54.6(12) . . . . ? C26 Fe4 C25 C24 -170.0(7) . . . . ? C30 Fe4 C25 C24 170(3) . . . . ? C21 Fe4 C25 C24 120.0(9) . . . . ? C28 Fe4 C25 C24 -89.1(8) . . . . ? C23 Fe4 C25 C24 36.9(7) . . . . ? C22 Fe4 C25 C24 80.6(7) . . . . ? C27 Fe4 C25 C21 108.5(6) . . . . ? C29 Fe4 C25 C21 -174.6(9) . . . . ? C26 Fe4 C25 C21 70.0(8) . . . . ? C30 Fe4 C25 C21 50(3) . . . . ? C24 Fe4 C25 C21 -120.0(9) . . . . ? C28 Fe4 C25 C21 150.9(6) . . . . ? C23 Fe4 C25 C21 -83.1(6) . . . . ? C22 Fe4 C25 C21 -39.4(5) . . . . ? C29 Fe4 C26 C27 -81.1(9) . . . . ? C25 Fe4 C26 C27 66.8(10) . . . . ? C30 Fe4 C26 C27 -118.4(12) . . . . ? C24 Fe4 C26 C27 31(3) . . . . ? C21 Fe4 C26 C27 107.9(8) . . . . ? C28 Fe4 C26 C27 -36.8(8) . . . . ? C23 Fe4 C26 C27 -172.5(10) . . . . ? C22 Fe4 C26 C27 152.0(7) . . . . ? C27 Fe4 C26 C30 118.4(12) . . . . ? C29 Fe4 C26 C30 37.3(8) . . . . ? C25 Fe4 C26 C30 -174.8(7) . . . . ? C24 Fe4 C26 C30 150(2) . . . . ? C21 Fe4 C26 C30 -133.7(8) . . . . ? C28 Fe4 C26 C30 81.6(9) . . . . ? C23 Fe4 C26 C30 -54.1(14) . . . . ? C22 Fe4 C26 C30 -89.6(9) . . . . ? C30 C26 C27 C28 1.3(14) . . . . ? Fe4 C26 C27 C28 61.1(9) . . . . ? C30 C26 C27 Fe4 -59.7(8) . . . . ? C29 Fe4 C27 C26 82.3(9) . . . . ? C25 Fe4 C27 C26 -132.7(8) . . . . ? C30 Fe4 C27 C26 38.3(9) . . . . ? C24 Fe4 C27 C26 -172.4(8) . . . . ? C21 Fe4 C27 C26 -88.6(8) . . . . ? C28 Fe4 C27 C26 120.4(11) . . . . ? C23 Fe4 C27 C26 162(2) . . . . ? C22 Fe4 C27 C26 -54.7(12) . . . . ? C29 Fe4 C27 C28 -38.1(8) . . . . ? C25 Fe4 C27 C28 106.9(8) . . . . ? C26 Fe4 C27 C28 -120.4(11) . . . . ? C30 Fe4 C27 C28 -82.2(9) . . . . ? C24 Fe4 C27 C28 67.2(10) . . . . ? C21 Fe4 C27 C28 151.0(7) . . . . ? C23 Fe4 C27 C28 41(3) . . . . ? C22 Fe4 C27 C28 -175.1(8) . . . . ? C26 C27 C28 C29 -2.9(14) . . . . ? Fe4 C27 C28 C29 57.6(9) . . . . ? C26 C27 C28 Fe4 -60.5(8) . . . . ? C29 Fe4 C28 C27 119.2(12) . . . . ? C25 Fe4 C28 C27 -88.9(8) . . . . ? C26 Fe4 C28 C27 36.8(8) . . . . ? C30 Fe4 C28 C27 80.8(9) . . . . ? C24 Fe4 C28 C27 -132.2(8) . . . . ? C21 Fe4 C28 C27 -53.0(12) . . . . ? C23 Fe4 C28 C27 -169.8(7) . . . . ? C22 Fe4 C28 C27 165(2) . . . . ? C27 Fe4 C28 C29 -119.2(12) . . . . ? C25 Fe4 C28 C29 151.8(8) . . . . ? C26 Fe4 C28 C29 -82.4(9) . . . . ? C30 Fe4 C28 C29 -38.5(9) . . . . ? C24 Fe4 C28 C29 108.5(8) . . . . ? C21 Fe4 C28 C29 -172.2(8) . . . . ? C23 Fe4 C28 C29 70.9(10) . . . . ? C22 Fe4 C28 C29 46(3) . . . . ? C27 C28 C29 C30 3.3(14) . . . . ? Fe4 C28 C29 C30 60.9(9) . . . . ? C27 C28 C29 Fe4 -57.6(9) . . . . ? C27 Fe4 C29 C30 -80.5(9) . . . . ? C25 Fe4 C29 C30 -169.6(8) . . . . ? C26 Fe4 C29 C30 -37.2(8) . . . . ? C24 Fe4 C29 C30 154.3(8) . . . . ? C21 Fe4 C29 C30 34(4) . . . . ? C28 Fe4 C29 C30 -117.7(12) . . . . ? C23 Fe4 C29 C30 111.7(8) . . . . ? C22 Fe4 C29 C30 71.9(10) . . . . ? C27 Fe4 C29 C28 37.2(8) . . . . ? C25 Fe4 C29 C28 -51.9(13) . . . . ? C26 Fe4 C29 C28 80.5(9) . . . . ? C30 Fe4 C29 C28 117.7(12) . . . . ? C24 Fe4 C29 C28 -88.0(9) . . . . ? C21 Fe4 C29 C28 152(3) . . . . ? C23 Fe4 C29 C28 -130.6(8) . . . . ? C22 Fe4 C29 C28 -170.4(7) . . . . ? C28 C29 C30 C26 -2.5(14) . . . . ? Fe4 C29 C30 C26 58.7(9) . . . . ? C28 C29 C30 Fe4 -61.2(9) . . . . ? C27 C26 C30 C29 0.8(14) . . . . ? Fe4 C26 C30 C29 -58.4(9) . . . . ? C27 C26 C30 Fe4 59.2(8) . . . . ? C27 Fe4 C30 C29 82.3(9) . . . . ? C25 Fe4 C30 C29 144(3) . . . . ? C26 Fe4 C30 C29 120.1(11) . . . . ? C24 Fe4 C30 C29 -48.9(13) . . . . ? C21 Fe4 C30 C29 -173.2(7) . . . . ? C28 Fe4 C30 C29 38.8(8) . . . . ? C23 Fe4 C30 C29 -86.6(9) . . . . ? C22 Fe4 C30 C29 -130.6(8) . . . . ? C27 Fe4 C30 C26 -37.8(8) . . . . ? C29 Fe4 C30 C26 -120.1(11) . . . . ? C25 Fe4 C30 C26 24(3) . . . . ? C24 Fe4 C30 C26 -169.0(9) . . . . ? C21 Fe4 C30 C26 66.7(9) . . . . ? C28 Fe4 C30 C26 -81.2(9) . . . . ? C23 Fe4 C30 C26 153.3(8) . . . . ? C22 Fe4 C30 C26 109.4(7) . . . . ? C36 Fe5 C31 C32 -119.3(11) . . . . ? C39 Fe5 C31 C32 160.1(19) . . . . ? C35 Fe5 C31 C32 118.8(9) . . . . ? C40 Fe5 C31 C32 -162.2(11) . . . . ? C34 Fe5 C31 C32 81.3(7) . . . . ? C33 Fe5 C31 C32 37.7(7) . . . . ? C38 Fe5 C31 C32 -42(2) . . . . ? C37 Fe5 C31 C32 -76.7(9) . . . . ? C36 Fe5 C31 C35 121.8(10) . . . . ? C39 Fe5 C31 C35 41(2) . . . . ? C40 Fe5 C31 C35 79.0(12) . . . . ? C34 Fe5 C31 C35 -37.5(6) . . . . ? C32 Fe5 C31 C35 -118.8(9) . . . . ? C33 Fe5 C31 C35 -81.1(7) . . . . ? C38 Fe5 C31 C35 -160.5(18) . . . . ? C37 Fe5 C31 C35 164.5(8) . . . . ? C36 Fe5 C31 Te1 4.0(10) . . . . ? C39 Fe5 C31 Te1 -77(2) . . . . ? C35 Fe5 C31 Te1 -117.9(8) . . . . ? C40 Fe5 C31 Te1 -38.9(12) . . . . ? C34 Fe5 C31 Te1 -155.4(7) . . . . ? C32 Fe5 C31 Te1 123.3(9) . . . . ? C33 Fe5 C31 Te1 161.0(7) . . . . ? C38 Fe5 C31 Te1 81.7(19) . . . . ? C37 Fe5 C31 Te1 46.6(9) . . . . ? C10 Te1 C31 C32 -98.8(9) . . . . ? Fe1 Te1 C31 C32 -7.7(9) . . . . ? C10 Te1 C31 C35 88.2(8) . . . . ? Fe1 Te1 C31 C35 179.3(7) . . . . ? C10 Te1 C31 Fe5 172.6(5) . . . . ? Fe1 Te1 C31 Fe5 -96.3(5) . . . . ? C35 C31 C32 C33 -1.1(11) . . . . ? Fe5 C31 C32 C33 -59.7(7) . . . . ? Te1 C31 C32 C33 -175.1(7) . . . . ? C35 C31 C32 Fe5 58.6(7) . . . . ? Te1 C31 C32 Fe5 -115.4(8) . . . . ? C36 Fe5 C32 C33 -158.4(9) . . . . ? C39 Fe5 C32 C33 -38(2) . . . . ? C35 Fe5 C32 C33 80.5(7) . . . . ? C40 Fe5 C32 C33 165(2) . . . . ? C34 Fe5 C32 C33 36.9(6) . . . . ? C31 Fe5 C32 C33 119.0(10) . . . . ? C38 Fe5 C32 C33 -75.4(10) . . . . ? C37 Fe5 C32 C33 -117.0(8) . . . . ? C36 Fe5 C32 C31 82.6(10) . . . . ? C39 Fe5 C32 C31 -157.0(19) . . . . ? C35 Fe5 C32 C31 -38.5(6) . . . . ? C40 Fe5 C32 C31 46(2) . . . . ? C34 Fe5 C32 C31 -82.1(7) . . . . ? C33 Fe5 C32 C31 -119.0(10) . . . . ? C38 Fe5 C32 C31 165.6(9) . . . . ? C37 Fe5 C32 C31 124.0(8) . . . . ? C31 C32 C33 C34 1.0(12) . . . . ? Fe5 C32 C33 C34 -58.5(8) . . . . ? C31 C32 C33 Fe5 59.5(7) . . . . ? C36 Fe5 C33 C34 176.2(14) . . . . ? C39 Fe5 C33 C34 -74.1(9) . . . . ? C35 Fe5 C33 C34 37.7(6) . . . . ? C40 Fe5 C33 C34 -44.9(19) . . . . ? C31 Fe5 C33 C34 82.6(6) . . . . ? C32 Fe5 C33 C34 120.4(9) . . . . ? C38 Fe5 C33 C34 -115.8(8) . . . . ? C37 Fe5 C33 C34 -157.1(8) . . . . ? C36 Fe5 C33 C32 55.8(16) . . . . ? C39 Fe5 C33 C32 165.5(8) . . . . ? C35 Fe5 C33 C32 -82.8(7) . . . . ? C40 Fe5 C33 C32 -165.3(16) . . . . ? C34 Fe5 C33 C32 -120.4(9) . . . . ? C31 Fe5 C33 C32 -37.8(6) . . . . ? C38 Fe5 C33 C32 123.8(8) . . . . ? C37 Fe5 C33 C32 82.5(8) . . . . ? C32 C33 C34 C35 -0.5(13) . . . . ? Fe5 C33 C34 C35 -59.1(8) . . . . ? C32 C33 C34 Fe5 58.6(8) . . . . ? C36 Fe5 C34 C35 -56.8(19) . . . . ? C39 Fe5 C34 C35 -117.9(9) . . . . ? C40 Fe5 C34 C35 -78.5(10) . . . . ? C31 Fe5 C34 C35 38.5(6) . . . . ? C32 Fe5 C34 C35 82.1(6) . . . . ? C33 Fe5 C34 C35 119.1(9) . . . . ? C38 Fe5 C34 C35 -158.8(7) . . . . ? C37 Fe5 C34 C35 171.9(13) . . . . ? C36 Fe5 C34 C33 -175.8(16) . . . . ? C39 Fe5 C34 C33 123.0(9) . . . . ? C35 Fe5 C34 C33 -119.1(9) . . . . ? C40 Fe5 C34 C33 162.5(9) . . . . ? C31 Fe5 C34 C33 -80.6(6) . . . . ? C32 Fe5 C34 C33 -36.9(6) . . . . ? C38 Fe5 C34 C33 82.2(8) . . . . ? C37 Fe5 C34 C33 52.8(16) . . . . ? C33 C34 C35 C31 -0.2(13) . . . . ? Fe5 C34 C35 C31 -60.0(7) . . . . ? C33 C34 C35 Fe5 59.8(8) . . . . ? C32 C31 C35 C34 0.8(12) . . . . ? Fe5 C31 C35 C34 60.3(8) . . . . ? Te1 C31 C35 C34 175.1(7) . . . . ? C32 C31 C35 Fe5 -59.4(7) . . . . ? Te1 C31 C35 Fe5 114.8(7) . . . . ? C36 Fe5 C35 C34 159.8(10) . . . . ? C39 Fe5 C35 C34 78.4(11) . . . . ? C40 Fe5 C35 C34 120.4(11) . . . . ? C31 Fe5 C35 C34 -119.0(9) . . . . ? C32 Fe5 C35 C34 -81.3(7) . . . . ? C33 Fe5 C35 C34 -37.7(6) . . . . ? C38 Fe5 C35 C34 47.2(14) . . . . ? C37 Fe5 C35 C34 -168(2) . . . . ? C36 Fe5 C35 C31 -81.2(11) . . . . ? C39 Fe5 C35 C31 -162.6(10) . . . . ? C40 Fe5 C35 C31 -120.6(10) . . . . ? C34 Fe5 C35 C31 119.0(9) . . . . ? C32 Fe5 C35 C31 37.6(6) . . . . ? C33 Fe5 C35 C31 81.3(6) . . . . ? C38 Fe5 C35 C31 166.2(11) . . . . ? C37 Fe5 C35 C31 -49(2) . . . . ? C39 Fe5 C36 C40 38.1(11) . . . . ? C35 Fe5 C36 C40 -72.0(13) . . . . ? C34 Fe5 C36 C40 -29(2) . . . . ? C31 Fe5 C36 C40 -116.8(12) . . . . ? C32 Fe5 C36 C40 -160.7(11) . . . . ? C33 Fe5 C36 C40 158.3(14) . . . . ? C38 Fe5 C36 C40 82.4(12) . . . . ? C37 Fe5 C36 C40 121.7(16) . . . . ? C39 Fe5 C36 C37 -83.6(11) . . . . ? C35 Fe5 C36 C37 166.3(9) . . . . ? C40 Fe5 C36 C37 -121.7(16) . . . . ? C34 Fe5 C36 C37 -150.9(15) . . . . ? C31 Fe5 C36 C37 121.5(10) . . . . ? C32 Fe5 C36 C37 77.6(11) . . . . ? C33 Fe5 C36 C37 37(2) . . . . ? C38 Fe5 C36 C37 -39.3(10) . . . . ? C40 C36 C37 C38 0.6(19) . . . . ? Fe5 C36 C37 C38 60.4(10) . . . . ? C40 C36 C37 Fe5 -59.8(14) . . . . ? C39 Fe5 C37 C36 79.0(12) . . . . ? C35 Fe5 C37 C36 -42(3) . . . . ? C40 Fe5 C37 C36 35.8(11) . . . . ? C34 Fe5 C37 C36 157.2(14) . . . . ? C31 Fe5 C37 C36 -80.1(13) . . . . ? C32 Fe5 C37 C36 -122.3(11) . . . . ? C33 Fe5 C37 C36 -165.2(11) . . . . ? C38 Fe5 C37 C36 115.8(15) . . . . ? C36 Fe5 C37 C38 -115.8(15) . . . . ? C39 Fe5 C37 C38 -36.8(10) . . . . ? C35 Fe5 C37 C38 -157.3(16) . . . . ? C40 Fe5 C37 C38 -80.0(12) . . . . ? C34 Fe5 C37 C38 41(2) . . . . ? C31 Fe5 C37 C38 164.1(8) . . . . ? C32 Fe5 C37 C38 122.0(9) . . . . ? C33 Fe5 C37 C38 79.0(11) . . . . ? C36 C37 C38 C39 -1.7(17) . . . . ? Fe5 C37 C38 C39 58.0(11) . . . . ? C36 C37 C38 Fe5 -59.6(10) . . . . ? C36 Fe5 C38 C39 -81.7(14) . . . . ? C35 Fe5 C38 C39 44.3(19) . . . . ? C40 Fe5 C38 C39 -38.4(14) . . . . ? C34 Fe5 C38 C39 77.6(14) . . . . ? C31 Fe5 C38 C39 -166.9(17) . . . . ? C32 Fe5 C38 C39 161.2(12) . . . . ? C33 Fe5 C38 C39 120.0(13) . . . . ? C37 Fe5 C38 C39 -120.8(16) . . . . ? C36 Fe5 C38 C37 39.1(11) . . . . ? C39 Fe5 C38 C37 120.8(16) . . . . ? C35 Fe5 C38 C37 165.1(12) . . . . ? C40 Fe5 C38 C37 82.4(13) . . . . ? C34 Fe5 C38 C37 -161.6(10) . . . . ? C31 Fe5 C38 C37 -46(2) . . . . ? C32 Fe5 C38 C37 -78.0(11) . . . . ? C33 Fe5 C38 C37 -119.2(10) . . . . ? C37 C38 C39 C40 2.1(18) . . . . ? Fe5 C38 C39 C40 61.3(11) . . . . ? C37 C38 C39 Fe5 -59.2(11) . . . . ? C36 Fe5 C39 C40 -37.7(14) . . . . ? C35 Fe5 C39 C40 82.8(15) . . . . ? C34 Fe5 C39 C40 124.0(14) . . . . ? C31 Fe5 C39 C40 53(3) . . . . ? C32 Fe5 C39 C40 -167.5(17) . . . . ? C33 Fe5 C39 C40 164.2(13) . . . . ? C38 Fe5 C39 C40 -117.3(19) . . . . ? C37 Fe5 C39 C40 -80.9(14) . . . . ? C36 Fe5 C39 C38 79.6(13) . . . . ? C35 Fe5 C39 C38 -159.9(10) . . . . ? C40 Fe5 C39 C38 117.3(19) . . . . ? C34 Fe5 C39 C38 -118.8(12) . . . . ? C31 Fe5 C39 C38 169.9(13) . . . . ? C32 Fe5 C39 C38 -50(3) . . . . ? C33 Fe5 C39 C38 -78.5(13) . . . . ? C37 Fe5 C39 C38 36.4(11) . . . . ? C37 C36 C40 C39 1(2) . . . . ? Fe5 C36 C40 C39 -60.0(13) . . . . ? C37 C36 C40 Fe5 60.6(12) . . . . ? C38 C39 C40 C36 -2(2) . . . . ? Fe5 C39 C40 C36 60.2(12) . . . . ? C38 C39 C40 Fe5 -61.8(11) . . . . ? C39 Fe5 C40 C36 -118.1(18) . . . . ? C35 Fe5 C40 C36 127.1(12) . . . . ? C34 Fe5 C40 C36 168.9(10) . . . . ? C31 Fe5 C40 C36 83.9(13) . . . . ? C32 Fe5 C40 C36 50(2) . . . . ? C33 Fe5 C40 C36 -157.9(14) . . . . ? C38 Fe5 C40 C36 -79.4(12) . . . . ? C37 Fe5 C40 C36 -36.0(11) . . . . ? C36 Fe5 C40 C39 118.1(18) . . . . ? C35 Fe5 C40 C39 -114.8(12) . . . . ? C34 Fe5 C40 C39 -72.9(14) . . . . ? C31 Fe5 C40 C39 -157.9(11) . . . . ? C32 Fe5 C40 C39 167.9(15) . . . . ? C33 Fe5 C40 C39 -40(2) . . . . ? C38 Fe5 C40 C39 38.7(12) . . . . ? C37 Fe5 C40 C39 82.1(13) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.169 _refine_diff_density_min -1.760 _refine_diff_density_rms 0.197 _database_code_depnum_ccdc_archive 'CCDC 903097'