# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_pm181 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H15 Fe3 O8 P Se2' _chemical_formula_weight 883.88 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' Se Se -0.0929 2.2259 '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 15.8108(5) _cell_length_b 12.3955(3) _cell_length_c 17.2329(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.966(3) _cell_angle_gamma 90.00 _cell_volume 3277.51(15) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6317 _cell_measurement_theta_min 3.4503 _cell_measurement_theta_max 32.6841 _exptl_crystal_description block _exptl_crystal_colour red _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 1.791 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 3.629 _exptl_absorpt_correction_T_min 0.4890 _exptl_absorpt_correction_T_max 0.6121 _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 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _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 26627 _diffrn_reflns_av_R_equivalents 0.0810 _diffrn_reflns_av_sigmaI/netI 0.1137 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.46 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5763 _reflns_number_gt 3192 _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^)+(0.0199P)^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 5763 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0765 _refine_ls_R_factor_gt 0.0322 _refine_ls_wR_factor_ref 0.0562 _refine_ls_wR_factor_gt 0.0520 _refine_ls_goodness_of_fit_ref 0.745 _refine_ls_restrained_S_all 0.745 _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 1.14939(4) 0.29664(5) 0.06738(3) 0.02327(17) Uani 1 1 d . . . Fe2 Fe 1.06154(4) 0.16647(5) 0.14052(3) 0.02583(17) Uani 1 1 d . . . Fe3 Fe 0.97532(4) 0.34218(5) 0.15948(4) 0.02695(18) Uani 1 1 d . . . Se1 Se 1.12794(3) 0.32900(4) 0.19566(2) 0.02552(12) Uani 1 1 d . . . Se2 Se 0.99628(3) 0.28605(4) 0.03487(2) 0.02695(13) Uani 1 1 d . . . P1 P 1.28724(8) 0.25500(9) 0.11715(7) 0.0276(3) Uani 1 1 d . . . O1 O 1.1793(2) 0.5203(2) 0.0304(2) 0.0496(10) Uani 1 1 d . . . O2 O 1.1578(2) 0.2143(3) -0.09060(18) 0.0516(10) Uani 1 1 d . . . O3 O 1.1753(2) 0.0616(3) 0.28003(18) 0.0443(10) Uani 1 1 d . . . O4 O 1.0999(2) 0.0146(2) 0.02307(19) 0.0460(10) Uani 1 1 d . . . O5 O 0.9012(2) 0.0660(3) 0.16338(19) 0.0489(10) Uani 1 1 d . . . O6 O 0.7872(2) 0.3091(3) 0.0986(2) 0.0557(11) Uani 1 1 d . . . O7 O 0.9662(2) 0.3443(3) 0.32866(18) 0.0442(9) Uani 1 1 d . . . O8 O 0.9819(2) 0.5741(3) 0.13482(18) 0.0436(10) Uani 1 1 d . . . C1 C 1.1676(3) 0.4304(4) 0.0451(2) 0.0311(12) Uani 1 1 d . . . C2 C 1.1549(3) 0.2449(3) -0.0282(3) 0.0280(12) Uani 1 1 d . . . C3 C 1.1304(3) 0.1034(4) 0.2254(3) 0.0313(13) Uani 1 1 d . . . C4 C 1.0869(3) 0.0755(4) 0.0693(3) 0.0370(13) Uani 1 1 d . . . C5 C 0.9638(3) 0.1085(4) 0.1543(3) 0.0353(13) Uani 1 1 d . . . C6 C 0.8596(4) 0.3208(4) 0.1227(3) 0.0392(14) Uani 1 1 d . . . C7 C 0.9707(3) 0.3417(4) 0.2633(3) 0.0294(11) Uani 1 1 d . . . C8 C 0.9777(3) 0.4833(4) 0.1445(2) 0.0284(12) Uani 1 1 d . . . C9 C 1.3360(3) 0.3217(4) 0.2065(3) 0.0315(12) Uani 1 1 d . . . C10 C 1.3548(3) 0.3790(4) 0.2640(3) 0.0331(13) Uani 1 1 d . . . C11 C 1.3708(3) 0.4482(4) 0.3321(3) 0.0316(13) Uani 1 1 d . . . C12 C 1.3049(3) 0.4650(4) 0.3721(3) 0.0376(13) Uani 1 1 d . . . H12 H 1.2511 0.4276 0.3556 0.045 Uiso 1 1 calc R . . C13 C 1.3179(4) 0.5356(4) 0.4354(3) 0.0452(15) Uani 1 1 d . . . H13 H 1.2730 0.5469 0.4626 0.054 Uiso 1 1 calc R . . C14 C 1.3960(4) 0.5903(4) 0.4596(3) 0.0447(16) Uani 1 1 d . . . H14 H 1.4048 0.6391 0.5033 0.054 Uiso 1 1 calc R . . C15 C 1.4605(4) 0.5741(4) 0.4207(3) 0.0417(14) Uani 1 1 d . . . H15 H 1.5140 0.6121 0.4376 0.050 Uiso 1 1 calc R . . C16 C 1.4493(3) 0.5035(4) 0.3575(3) 0.0383(14) Uani 1 1 d . . . H16 H 1.4949 0.4925 0.3311 0.046 Uiso 1 1 calc R . . C17 C 1.3581(3) 0.2854(4) 0.0563(2) 0.0290(11) Uani 1 1 d . . . C18 C 1.4032(3) 0.3127(3) 0.0128(2) 0.0271(12) Uani 1 1 d . . . C19 C 1.4611(3) 0.3442(3) -0.0352(2) 0.0241(11) Uani 1 1 d . . . C20 C 1.5455(3) 0.3744(4) -0.0007(3) 0.0371(14) Uani 1 1 d . . . H20 H 1.5654 0.3738 0.0559 0.044 Uiso 1 1 calc R . . C21 C 1.6017(3) 0.4055(4) -0.0462(3) 0.0437(14) Uani 1 1 d . . . H21 H 1.6595 0.4274 -0.0215 0.052 Uiso 1 1 calc R . . C22 C 1.5723(4) 0.4041(4) -0.1285(3) 0.0487(15) Uani 1 1 d . . . H22 H 1.6104 0.4242 -0.1610 0.058 Uiso 1 1 calc R . . C23 C 1.4890(4) 0.3740(5) -0.1631(3) 0.0637(18) Uani 1 1 d . . . H23 H 1.4695 0.3741 -0.2197 0.076 Uiso 1 1 calc R . . C24 C 1.4330(3) 0.3436(4) -0.1182(3) 0.0429(14) Uani 1 1 d . . . H24 H 1.3752 0.3222 -0.1433 0.052 Uiso 1 1 calc R . . C25 C 1.3070(3) 0.1179(4) 0.1402(2) 0.0297(12) Uani 1 1 d . . . C26 C 1.3071(3) 0.0238(4) 0.1574(2) 0.0339(13) Uani 1 1 d . . . C27 C 1.3001(4) -0.0877(4) 0.1795(3) 0.0396(14) Uani 1 1 d . . . C28 C 1.3524(5) -0.1238(5) 0.2493(3) 0.079(2) Uani 1 1 d . . . H28 H 1.3959 -0.0784 0.2807 0.094 Uiso 1 1 calc R . . C29 C 1.3406(6) -0.2292(6) 0.2739(3) 0.112(4) Uani 1 1 d . . . H29 H 1.3767 -0.2560 0.3223 0.134 Uiso 1 1 calc R . . C30 C 1.2776(6) -0.2934(5) 0.2287(4) 0.095(3) Uani 1 1 d . . . H30 H 1.2689 -0.3639 0.2470 0.113 Uiso 1 1 calc R . . C31 C 1.2277(4) -0.2582(5) 0.1586(5) 0.082(2) Uani 1 1 d . . . H31 H 1.1847 -0.3037 0.1267 0.099 Uiso 1 1 calc R . . C32 C 1.2402(4) -0.1547(4) 0.1342(4) 0.0634(18) Uani 1 1 d . . . H32 H 1.2060 -0.1297 0.0844 0.076 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0247(4) 0.0249(4) 0.0226(3) 0.0028(3) 0.0103(3) 0.0020(3) Fe2 0.0244(4) 0.0258(4) 0.0290(4) 0.0037(3) 0.0097(3) -0.0006(3) Fe3 0.0253(4) 0.0314(4) 0.0267(3) 0.0024(3) 0.0113(3) 0.0037(3) Se1 0.0252(3) 0.0302(3) 0.0233(2) -0.0013(2) 0.0101(2) -0.0014(2) Se2 0.0256(3) 0.0328(3) 0.0233(2) 0.0015(2) 0.0076(2) 0.0024(2) P1 0.0269(8) 0.0306(7) 0.0280(6) 0.0044(6) 0.0119(6) 0.0018(6) O1 0.053(3) 0.028(2) 0.070(3) 0.0143(19) 0.021(2) 0.0002(19) O2 0.055(3) 0.075(3) 0.0311(19) -0.0103(19) 0.0212(18) 0.013(2) O3 0.035(2) 0.056(2) 0.043(2) 0.0202(19) 0.0123(18) 0.0105(19) O4 0.056(3) 0.034(2) 0.048(2) -0.0124(17) 0.013(2) 0.0028(19) O5 0.033(3) 0.051(2) 0.068(3) 0.0114(19) 0.021(2) -0.0087(19) O6 0.026(2) 0.072(3) 0.070(3) 0.016(2) 0.014(2) 0.002(2) O7 0.051(3) 0.057(2) 0.0331(19) 0.0022(19) 0.0255(18) 0.0044(19) O8 0.061(3) 0.033(2) 0.040(2) 0.0059(18) 0.0199(19) 0.0057(19) C1 0.016(3) 0.050(3) 0.028(3) -0.001(3) 0.007(2) 0.007(3) C2 0.015(3) 0.033(3) 0.035(3) 0.009(2) 0.003(2) 0.001(2) C3 0.030(3) 0.027(3) 0.044(3) -0.004(2) 0.022(3) -0.006(2) C4 0.031(4) 0.035(3) 0.043(3) 0.002(3) 0.005(3) 0.001(3) C5 0.033(4) 0.031(3) 0.040(3) 0.000(2) 0.007(3) 0.002(3) C6 0.050(4) 0.036(3) 0.034(3) 0.010(2) 0.015(3) 0.010(3) C7 0.016(3) 0.029(3) 0.044(3) 0.000(3) 0.009(2) 0.006(2) C8 0.027(3) 0.042(3) 0.021(3) -0.001(2) 0.014(2) 0.006(3) C9 0.026(3) 0.038(3) 0.031(3) 0.011(2) 0.008(2) 0.002(2) C10 0.028(3) 0.036(3) 0.035(3) 0.011(3) 0.008(2) 0.001(2) C11 0.028(3) 0.032(3) 0.031(3) 0.004(2) 0.000(2) -0.001(2) C12 0.032(4) 0.040(3) 0.040(3) 0.002(3) 0.007(3) -0.001(3) C13 0.054(4) 0.043(3) 0.042(3) -0.001(3) 0.018(3) 0.005(3) C14 0.064(5) 0.029(3) 0.035(3) 0.000(3) -0.001(3) -0.001(3) C15 0.032(4) 0.039(3) 0.048(3) 0.007(3) -0.002(3) -0.012(3) C16 0.029(4) 0.043(3) 0.040(3) 0.015(3) 0.003(3) -0.002(3) C17 0.025(3) 0.029(3) 0.034(3) 0.004(2) 0.009(2) 0.006(2) C18 0.029(3) 0.023(3) 0.030(3) 0.001(2) 0.008(2) 0.001(2) C19 0.021(3) 0.025(3) 0.030(3) 0.004(2) 0.013(2) -0.001(2) C20 0.033(4) 0.045(3) 0.033(3) 0.010(2) 0.008(3) -0.001(3) C21 0.024(4) 0.049(4) 0.057(4) 0.018(3) 0.008(3) 0.001(3) C22 0.042(4) 0.052(4) 0.068(4) 0.011(3) 0.045(3) 0.000(3) C23 0.075(5) 0.083(5) 0.040(3) 0.002(3) 0.029(3) -0.018(4) C24 0.039(4) 0.059(4) 0.033(3) -0.006(3) 0.014(3) -0.011(3) C25 0.022(3) 0.041(3) 0.030(3) 0.005(2) 0.014(2) 0.007(2) C26 0.038(4) 0.040(3) 0.026(3) 0.007(2) 0.012(2) 0.013(3) C27 0.055(4) 0.033(3) 0.042(3) 0.012(3) 0.033(3) 0.016(3) C28 0.147(7) 0.042(4) 0.045(4) 0.011(3) 0.017(4) 0.031(4) C29 0.246(11) 0.056(5) 0.030(3) 0.013(3) 0.025(5) 0.056(6) C30 0.187(9) 0.036(4) 0.096(6) 0.029(4) 0.105(6) 0.035(5) C31 0.087(6) 0.035(4) 0.139(7) 0.023(4) 0.055(5) 0.017(3) C32 0.057(5) 0.039(4) 0.100(5) 0.025(4) 0.030(4) 0.014(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 1.742(5) . ? Fe1 C2 1.790(5) . ? Fe1 P1 2.2022(14) . ? Fe1 Se1 2.3505(7) . ? Fe1 Se2 2.3531(8) . ? Fe1 Fe2 2.6393(9) . ? Fe2 C5 1.772(6) . ? Fe2 C3 1.780(5) . ? Fe2 C4 1.783(5) . ? Fe2 Se1 2.3627(7) . ? Fe2 Se2 2.3811(7) . ? Fe2 Fe3 2.6313(9) . ? Fe3 C8 1.771(5) . ? Fe3 C6 1.805(6) . ? Fe3 C7 1.808(5) . ? Fe3 Se1 2.3477(8) . ? Fe3 Se2 2.3555(8) . ? P1 C17 1.750(5) . ? P1 C9 1.754(5) . ? P1 C25 1.756(5) . ? O1 C1 1.167(5) . ? O2 C2 1.151(5) . ? O3 C3 1.155(5) . ? O4 C4 1.151(5) . ? O5 C5 1.164(6) . ? O6 C6 1.130(5) . ? O7 C7 1.146(5) . ? O8 C8 1.142(5) . ? C9 C10 1.197(5) . ? C10 C11 1.426(6) . ? C11 C16 1.393(6) . ? C11 C12 1.397(6) . ? C12 C13 1.374(6) . ? C12 H12 0.9500 . ? C13 C14 1.382(7) . ? C13 H13 0.9500 . ? C14 C15 1.364(7) . ? C14 H14 0.9500 . ? C15 C16 1.375(6) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.200(6) . ? C18 C19 1.430(6) . ? C19 C20 1.375(6) . ? C19 C24 1.391(5) . ? C20 C21 1.374(6) . ? C20 H20 0.9500 . ? C21 C22 1.383(6) . ? C21 H21 0.9500 . ? C22 C23 1.360(6) . ? C22 H22 0.9500 . ? C23 C24 1.362(7) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.204(6) . ? C26 C27 1.445(6) . ? C27 C32 1.356(7) . ? C27 C28 1.360(6) . ? C28 C29 1.400(8) . ? C28 H28 0.9500 . ? C29 C30 1.363(9) . ? C29 H29 0.9500 . ? C30 C31 1.347(8) . ? C30 H30 0.9500 . ? C31 C32 1.379(7) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C2 95.2(2) . . ? C1 Fe1 P1 96.22(15) . . ? C2 Fe1 P1 90.64(14) . . ? C1 Fe1 Se1 96.52(15) . . ? C2 Fe1 Se1 167.72(14) . . ? P1 Fe1 Se1 91.58(4) . . ? C1 Fe1 Se2 102.47(15) . . ? C2 Fe1 Se2 92.10(14) . . ? P1 Fe1 Se2 160.78(4) . . ? Se1 Fe1 Se2 81.94(3) . . ? C1 Fe1 Fe2 145.20(16) . . ? C2 Fe1 Fe2 111.63(14) . . ? P1 Fe1 Fe2 104.84(4) . . ? Se1 Fe1 Fe2 56.16(2) . . ? Se2 Fe1 Fe2 56.62(2) . . ? C5 Fe2 C3 95.3(2) . . ? C5 Fe2 C4 100.6(2) . . ? C3 Fe2 C4 95.3(2) . . ? C5 Fe2 Se1 127.55(16) . . ? C3 Fe2 Se1 85.39(14) . . ? C4 Fe2 Se1 131.64(16) . . ? C5 Fe2 Se2 97.12(15) . . ? C3 Fe2 Se2 165.50(15) . . ? C4 Fe2 Se2 89.75(14) . . ? Se1 Fe2 Se2 81.10(2) . . ? C5 Fe2 Fe3 79.89(16) . . ? C3 Fe2 Fe3 119.60(15) . . ? C4 Fe2 Fe3 144.97(14) . . ? Se1 Fe2 Fe3 55.77(2) . . ? Se2 Fe2 Fe3 55.79(2) . . ? C5 Fe2 Fe1 152.71(15) . . ? C3 Fe2 Fe1 111.91(15) . . ? C4 Fe2 Fe1 79.99(16) . . ? Se1 Fe2 Fe1 55.73(2) . . ? Se2 Fe2 Fe1 55.61(2) . . ? Fe3 Fe2 Fe1 84.34(3) . . ? C8 Fe3 C6 98.6(2) . . ? C8 Fe3 C7 98.9(2) . . ? C6 Fe3 C7 93.9(2) . . ? C8 Fe3 Se1 92.91(15) . . ? C6 Fe3 Se1 166.55(15) . . ? C7 Fe3 Se1 91.24(14) . . ? C8 Fe3 Se2 98.41(14) . . ? C6 Fe3 Se2 89.43(15) . . ? C7 Fe3 Se2 161.66(14) . . ? Se1 Fe3 Se2 81.94(3) . . ? C8 Fe3 Fe2 140.35(16) . . ? C6 Fe3 Fe2 110.27(15) . . ? C7 Fe3 Fe2 105.42(14) . . ? Se1 Fe3 Fe2 56.31(2) . . ? Se2 Fe3 Fe2 56.72(2) . . ? Fe3 Se1 Fe1 97.73(3) . . ? Fe3 Se1 Fe2 67.92(3) . . ? Fe1 Se1 Fe2 68.11(2) . . ? Fe1 Se2 Fe3 97.44(3) . . ? Fe1 Se2 Fe2 67.76(2) . . ? Fe3 Se2 Fe2 67.49(2) . . ? C17 P1 C9 102.4(2) . . ? C17 P1 C25 103.8(2) . . ? C9 P1 C25 103.9(2) . . ? C17 P1 Fe1 115.64(14) . . ? C9 P1 Fe1 114.56(16) . . ? C25 P1 Fe1 114.87(16) . . ? O1 C1 Fe1 179.5(5) . . ? O2 C2 Fe1 178.2(4) . . ? O3 C3 Fe2 179.3(4) . . ? O4 C4 Fe2 177.0(5) . . ? O5 C5 Fe2 177.1(5) . . ? O6 C6 Fe3 178.6(5) . . ? O7 C7 Fe3 177.8(4) . . ? O8 C8 Fe3 177.9(4) . . ? C10 C9 P1 167.2(4) . . ? C9 C10 C11 176.0(5) . . ? C16 C11 C12 119.1(5) . . ? C16 C11 C10 121.5(5) . . ? C12 C11 C10 119.4(5) . . ? C13 C12 C11 120.0(5) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C14 120.2(5) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C15 C14 C13 120.0(5) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 120.9(5) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? C15 C16 C11 119.8(5) . . ? C15 C16 H16 120.1 . . ? C11 C16 H16 120.1 . . ? C18 C17 P1 175.3(4) . . ? C17 C18 C19 176.7(5) . . ? C20 C19 C24 118.8(4) . . ? C20 C19 C18 121.0(4) . . ? C24 C19 C18 120.2(4) . . ? C19 C20 C21 121.6(4) . . ? C19 C20 H20 119.2 . . ? C21 C20 H20 119.2 . . ? C20 C21 C22 118.5(5) . . ? C20 C21 H21 120.7 . . ? C22 C21 H21 120.7 . . ? C23 C22 C21 120.2(5) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C22 C23 C24 121.3(5) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C19 119.5(5) . . ? C23 C24 H24 120.2 . . ? C19 C24 H24 120.2 . . ? C26 C25 P1 169.5(5) . . ? C25 C26 C27 175.2(5) . . ? C32 C27 C28 119.9(5) . . ? C32 C27 C26 121.4(5) . . ? C28 C27 C26 118.6(5) . . ? C27 C28 C29 118.5(6) . . ? C27 C28 H28 120.7 . . ? C29 C28 H28 120.7 . . ? C30 C29 C28 120.3(6) . . ? C30 C29 H29 119.8 . . ? C28 C29 H29 119.8 . . ? C31 C30 C29 120.8(6) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C30 C31 C32 118.6(7) . . ? C30 C31 H31 120.7 . . ? C32 C31 H31 120.7 . . ? C27 C32 C31 121.8(6) . . ? C27 C32 H32 119.1 . . ? C31 C32 H32 119.1 . . ? 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 C1 Fe1 Fe2 C5 63.2(4) . . . . ? C2 Fe1 Fe2 C5 -74.8(4) . . . . ? P1 Fe1 Fe2 C5 -171.5(3) . . . . ? Se1 Fe1 Fe2 C5 106.7(3) . . . . ? Se2 Fe1 Fe2 C5 2.9(3) . . . . ? C1 Fe1 Fe2 C3 -111.3(3) . . . . ? C2 Fe1 Fe2 C3 110.8(2) . . . . ? P1 Fe1 Fe2 C3 14.02(16) . . . . ? Se1 Fe1 Fe2 C3 -67.74(15) . . . . ? Se2 Fe1 Fe2 C3 -171.59(16) . . . . ? C1 Fe1 Fe2 C4 157.0(3) . . . . ? C2 Fe1 Fe2 C4 19.0(2) . . . . ? P1 Fe1 Fe2 C4 -77.76(15) . . . . ? Se1 Fe1 Fe2 C4 -159.52(15) . . . . ? Se2 Fe1 Fe2 C4 96.63(15) . . . . ? C1 Fe1 Fe2 Se1 -43.5(2) . . . . ? C2 Fe1 Fe2 Se1 178.51(14) . . . . ? P1 Fe1 Fe2 Se1 81.76(4) . . . . ? Se2 Fe1 Fe2 Se1 -103.85(3) . . . . ? C1 Fe1 Fe2 Se2 60.3(2) . . . . ? C2 Fe1 Fe2 Se2 -77.64(14) . . . . ? P1 Fe1 Fe2 Se2 -174.39(4) . . . . ? Se1 Fe1 Fe2 Se2 103.85(3) . . . . ? C1 Fe1 Fe2 Fe3 8.4(2) . . . . ? C2 Fe1 Fe2 Fe3 -129.56(14) . . . . ? P1 Fe1 Fe2 Fe3 133.70(4) . . . . ? Se1 Fe1 Fe2 Fe3 51.94(2) . . . . ? Se2 Fe1 Fe2 Fe3 -51.92(2) . . . . ? C5 Fe2 Fe3 C8 -164.7(3) . . . . ? C3 Fe2 Fe3 C8 105.0(3) . . . . ? C4 Fe2 Fe3 C8 -70.6(4) . . . . ? Se1 Fe2 Fe3 C8 44.9(2) . . . . ? Se2 Fe2 Fe3 C8 -58.8(2) . . . . ? Fe1 Fe2 Fe3 C8 -7.0(2) . . . . ? C5 Fe2 Fe3 C6 -30.7(2) . . . . ? C3 Fe2 Fe3 C6 -121.0(2) . . . . ? C4 Fe2 Fe3 C6 63.4(3) . . . . ? Se1 Fe2 Fe3 C6 178.88(16) . . . . ? Se2 Fe2 Fe3 C6 75.22(16) . . . . ? Fe1 Fe2 Fe3 C6 126.98(16) . . . . ? C5 Fe2 Fe3 C7 69.5(2) . . . . ? C3 Fe2 Fe3 C7 -20.8(2) . . . . ? C4 Fe2 Fe3 C7 163.6(3) . . . . ? Se1 Fe2 Fe3 C7 -80.97(15) . . . . ? Se2 Fe2 Fe3 C7 175.37(15) . . . . ? Fe1 Fe2 Fe3 C7 -132.86(15) . . . . ? C5 Fe2 Fe3 Se1 150.47(15) . . . . ? C3 Fe2 Fe3 Se1 60.12(17) . . . . ? C4 Fe2 Fe3 Se1 -115.4(3) . . . . ? Se2 Fe2 Fe3 Se1 -103.66(3) . . . . ? Fe1 Fe2 Fe3 Se1 -51.90(2) . . . . ? C5 Fe2 Fe3 Se2 -105.87(15) . . . . ? C3 Fe2 Fe3 Se2 163.78(18) . . . . ? C4 Fe2 Fe3 Se2 -11.8(3) . . . . ? Se1 Fe2 Fe3 Se2 103.66(3) . . . . ? Fe1 Fe2 Fe3 Se2 51.76(2) . . . . ? C8 Fe3 Se1 Fe1 -90.67(14) . . . . ? C6 Fe3 Se1 Fe1 58.0(6) . . . . ? C7 Fe3 Se1 Fe1 170.32(14) . . . . ? Se2 Fe3 Se1 Fe1 7.42(3) . . . . ? Fe2 Fe3 Se1 Fe1 62.54(2) . . . . ? C8 Fe3 Se1 Fe2 -153.22(14) . . . . ? C6 Fe3 Se1 Fe2 -4.5(6) . . . . ? C7 Fe3 Se1 Fe2 107.78(14) . . . . ? Se2 Fe3 Se1 Fe2 -55.13(2) . . . . ? C1 Fe1 Se1 Fe3 94.30(15) . . . . ? C2 Fe1 Se1 Fe3 -68.9(6) . . . . ? P1 Fe1 Se1 Fe3 -169.26(4) . . . . ? Se2 Fe1 Se1 Fe3 -7.42(3) . . . . ? Fe2 Fe1 Se1 Fe3 -62.40(3) . . . . ? C1 Fe1 Se1 Fe2 156.70(15) . . . . ? C2 Fe1 Se1 Fe2 -6.5(6) . . . . ? P1 Fe1 Se1 Fe2 -106.86(4) . . . . ? Se2 Fe1 Se1 Fe2 54.97(2) . . . . ? C5 Fe2 Se1 Fe3 -37.74(19) . . . . ? C3 Fe2 Se1 Fe3 -130.85(16) . . . . ? C4 Fe2 Se1 Fe3 136.08(19) . . . . ? Se2 Fe2 Se1 Fe3 54.43(2) . . . . ? Fe1 Fe2 Se1 Fe3 108.62(3) . . . . ? C5 Fe2 Se1 Fe1 -146.36(19) . . . . ? C3 Fe2 Se1 Fe1 120.52(16) . . . . ? C4 Fe2 Se1 Fe1 27.46(19) . . . . ? Se2 Fe2 Se1 Fe1 -54.20(2) . . . . ? Fe3 Fe2 Se1 Fe1 -108.62(3) . . . . ? C1 Fe1 Se2 Fe3 -87.55(15) . . . . ? C2 Fe1 Se2 Fe3 176.61(13) . . . . ? P1 Fe1 Se2 Fe3 78.63(13) . . . . ? Se1 Fe1 Se2 Fe3 7.39(3) . . . . ? Fe2 Fe1 Se2 Fe3 61.93(3) . . . . ? C1 Fe1 Se2 Fe2 -149.48(15) . . . . ? C2 Fe1 Se2 Fe2 114.68(14) . . . . ? P1 Fe1 Se2 Fe2 16.70(13) . . . . ? Se1 Fe1 Se2 Fe2 -54.54(2) . . . . ? C8 Fe3 Se2 Fe1 84.37(15) . . . . ? C6 Fe3 Se2 Fe1 -177.04(15) . . . . ? C7 Fe3 Se2 Fe1 -76.5(5) . . . . ? Se1 Fe3 Se2 Fe1 -7.40(3) . . . . ? Fe2 Fe3 Se2 Fe1 -62.15(3) . . . . ? C8 Fe3 Se2 Fe2 146.51(15) . . . . ? C6 Fe3 Se2 Fe2 -114.90(15) . . . . ? C7 Fe3 Se2 Fe2 -14.3(5) . . . . ? Se1 Fe3 Se2 Fe2 54.74(2) . . . . ? C5 Fe2 Se2 Fe1 -178.68(16) . . . . ? C3 Fe2 Se2 Fe1 32.8(6) . . . . ? C4 Fe2 Se2 Fe1 -78.02(16) . . . . ? Se1 Fe2 Se2 Fe1 54.30(2) . . . . ? Fe3 Fe2 Se2 Fe1 108.71(3) . . . . ? C5 Fe2 Se2 Fe3 72.61(16) . . . . ? C3 Fe2 Se2 Fe3 -75.9(6) . . . . ? C4 Fe2 Se2 Fe3 173.27(16) . . . . ? Se1 Fe2 Se2 Fe3 -54.41(3) . . . . ? Fe1 Fe2 Se2 Fe3 -108.71(3) . . . . ? C1 Fe1 P1 C17 -52.4(2) . . . . ? C2 Fe1 P1 C17 43.0(2) . . . . ? Se1 Fe1 P1 C17 -149.09(17) . . . . ? Se2 Fe1 P1 C17 141.21(19) . . . . ? Fe2 Fe1 P1 C17 155.58(17) . . . . ? C1 Fe1 P1 C9 66.4(2) . . . . ? C2 Fe1 P1 C9 161.8(2) . . . . ? Se1 Fe1 P1 C9 -30.30(17) . . . . ? Se2 Fe1 P1 C9 -100.0(2) . . . . ? Fe2 Fe1 P1 C9 -85.63(17) . . . . ? C1 Fe1 P1 C25 -173.3(2) . . . . ? C2 Fe1 P1 C25 -78.0(2) . . . . ? Se1 Fe1 P1 C25 89.93(17) . . . . ? Se2 Fe1 P1 C25 20.2(2) . . . . ? Fe2 Fe1 P1 C25 34.61(17) . . . . ? C2 Fe1 C1 O1 135(78) . . . . ? P1 Fe1 C1 O1 -134(100) . . . . ? Se1 Fe1 C1 O1 -42(78) . . . . ? Se2 Fe1 C1 O1 41(78) . . . . ? Fe2 Fe1 C1 O1 -7(79) . . . . ? C1 Fe1 C2 O2 -24(13) . . . . ? P1 Fe1 C2 O2 -120(13) . . . . ? Se1 Fe1 C2 O2 140(13) . . . . ? Se2 Fe1 C2 O2 79(13) . . . . ? Fe2 Fe1 C2 O2 134(13) . . . . ? C5 Fe2 C3 O3 96(42) . . . . ? C4 Fe2 C3 O3 -5(42) . . . . ? Se1 Fe2 C3 O3 -136(42) . . . . ? Se2 Fe2 C3 O3 -115(42) . . . . ? Fe3 Fe2 C3 O3 178(100) . . . . ? Fe1 Fe2 C3 O3 -86(42) . . . . ? C5 Fe2 C4 O4 8(8) . . . . ? C3 Fe2 C4 O4 104(8) . . . . ? Se1 Fe2 C4 O4 -167(8) . . . . ? Se2 Fe2 C4 O4 -90(8) . . . . ? Fe3 Fe2 C4 O4 -80(8) . . . . ? Fe1 Fe2 C4 O4 -145(8) . . . . ? C3 Fe2 C5 O5 -54(9) . . . . ? C4 Fe2 C5 O5 42(9) . . . . ? Se1 Fe2 C5 O5 -142(9) . . . . ? Se2 Fe2 C5 O5 133(9) . . . . ? Fe3 Fe2 C5 O5 -173(9) . . . . ? Fe1 Fe2 C5 O5 131(9) . . . . ? C8 Fe3 C6 O6 33(22) . . . . ? C7 Fe3 C6 O6 133(22) . . . . ? Se1 Fe3 C6 O6 -115(21) . . . . ? Se2 Fe3 C6 O6 -65(22) . . . . ? Fe2 Fe3 C6 O6 -119(22) . . . . ? C8 Fe3 C7 O7 33(12) . . . . ? C6 Fe3 C7 O7 -66(12) . . . . ? Se1 Fe3 C7 O7 126(12) . . . . ? Se2 Fe3 C7 O7 -166(12) . . . . ? Fe2 Fe3 C7 O7 -179(100) . . . . ? C6 Fe3 C8 O8 -158(11) . . . . ? C7 Fe3 C8 O8 107(11) . . . . ? Se1 Fe3 C8 O8 15(11) . . . . ? Se2 Fe3 C8 O8 -67(11) . . . . ? Fe2 Fe3 C8 O8 -21(11) . . . . ? C17 P1 C9 C10 115(2) . . . . ? C25 P1 C9 C10 -136.9(19) . . . . ? Fe1 P1 C9 C10 -11(2) . . . . ? P1 C9 C10 C11 27(8) . . . . ? C9 C10 C11 C16 -157(7) . . . . ? C9 C10 C11 C12 19(7) . . . . ? C16 C11 C12 C13 0.2(7) . . . . ? C10 C11 C12 C13 -176.8(4) . . . . ? C11 C12 C13 C14 0.0(7) . . . . ? C12 C13 C14 C15 -0.1(7) . . . . ? C13 C14 C15 C16 -0.2(7) . . . . ? C14 C15 C16 C11 0.5(7) . . . . ? C12 C11 C16 C15 -0.5(7) . . . . ? C10 C11 C16 C15 176.5(4) . . . . ? C9 P1 C17 C18 -90(5) . . . . ? C25 P1 C17 C18 162(5) . . . . ? Fe1 P1 C17 C18 36(5) . . . . ? P1 C17 C18 C19 131(7) . . . . ? C17 C18 C19 C20 -18(9) . . . . ? C17 C18 C19 C24 162(8) . . . . ? C24 C19 C20 C21 1.1(7) . . . . ? C18 C19 C20 C21 -179.7(4) . . . . ? C19 C20 C21 C22 -1.2(8) . . . . ? C20 C21 C22 C23 1.0(8) . . . . ? C21 C22 C23 C24 -0.7(9) . . . . ? C22 C23 C24 C19 0.6(8) . . . . ? C20 C19 C24 C23 -0.8(7) . . . . ? C18 C19 C24 C23 180.0(5) . . . . ? C17 P1 C25 C26 -153(2) . . . . ? C9 P1 C25 C26 100(2) . . . . ? Fe1 P1 C25 C26 -26(2) . . . . ? P1 C25 C26 C27 -8(8) . . . . ? C25 C26 C27 C32 69(6) . . . . ? C25 C26 C27 C28 -108(6) . . . . ? C32 C27 C28 C29 -2.1(9) . . . . ? C26 C27 C28 C29 174.8(6) . . . . ? C27 C28 C29 C30 -0.4(11) . . . . ? C28 C29 C30 C31 2.2(12) . . . . ? C29 C30 C31 C32 -1.4(11) . . . . ? C28 C27 C32 C31 2.9(9) . . . . ? C26 C27 C32 C31 -173.9(5) . . . . ? C30 C31 C32 C27 -1.1(10) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.496 _refine_diff_density_min -0.344 _refine_diff_density_rms 0.084 _database_code_depnum_ccdc_archive 'CCDC 923064' ####################################################################### # # 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_pm256 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 H54 Cl6 Fe9 O8 P2 Te2' _chemical_formula_weight 2247.78 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' 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' Cl Cl 0.1484 0.1585 '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 13.5732(2) _cell_length_b 14.7934(4) _cell_length_c 23.9691(4) _cell_angle_alpha 93.640(2) _cell_angle_beta 102.4020(10) _cell_angle_gamma 113.657(2) _cell_volume 4244.84(15) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 22187 _cell_measurement_theta_min 3.2600 _cell_measurement_theta_max 32.7855 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.759 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2208 _exptl_absorpt_coefficient_mu 2.445 _exptl_absorpt_correction_T_min 0.4992 _exptl_absorpt_correction_T_max 0.6032 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) 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 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _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 34982 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0424 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.27 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14934 _reflns_number_gt 12050 _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^)+(0.0602P)^2^+0.2478P] 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 14934 _refine_ls_number_parameters 1020 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0481 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.1008 _refine_ls_wR_factor_gt 0.0979 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.45583(5) 0.19209(4) 0.27410(2) 0.01482(13) Uani 1 1 d . . . Fe2 Fe 0.50011(5) -0.05011(5) 0.29665(3) 0.01912(14) Uani 1 1 d . . . Fe3 Fe 0.50706(5) 0.03861(5) 0.39537(3) 0.02075(14) Uani 1 1 d . . . Fe4 Fe 0.03409(5) -0.01339(5) 0.38941(3) 0.02660(16) Uani 1 1 d . . . Fe5 Fe 0.26263(5) 0.51044(5) 0.11907(3) 0.02195(15) Uani 1 1 d . . . Fe6 Fe 0.07834(5) -0.15677(5) 0.07790(3) 0.02454(15) Uani 1 1 d . . . Fe7 Fe 0.49252(6) 0.59339(5) 0.40272(3) 0.02789(16) Uani 1 1 d . . . Fe8 Fe 0.49574(6) 0.24289(5) 0.01097(3) 0.02712(16) Uani 1 1 d . . . Fe9 Fe 0.89305(5) 0.19663(5) 0.20689(3) 0.03002(17) Uani 1 1 d . . . Te1 Te 0.35448(2) 0.01702(2) 0.304735(11) 0.01744(8) Uani 1 1 d . . . Te2 Te 0.61331(2) 0.14025(2) 0.326102(12) 0.01946(8) Uani 1 1 d . . . P1 P 0.29692(8) 0.20370(8) 0.24310(4) 0.0160(2) Uani 1 1 d . . . P2 P 0.56181(9) 0.32952(8) 0.24714(5) 0.0168(2) Uani 1 1 d . . . O1 O 0.4885(3) 0.3059(3) 0.38733(13) 0.0351(8) Uani 1 1 d . . . O2 O 0.4339(3) 0.0831(2) 0.16174(13) 0.0305(8) Uani 1 1 d . . . O3 O 0.4844(3) -0.0973(3) 0.17369(14) 0.0350(8) Uani 1 1 d . . . O4 O 0.7066(3) -0.0733(3) 0.33796(17) 0.0434(9) Uani 1 1 d . . . O5 O 0.3460(3) -0.2509(3) 0.30734(15) 0.0398(9) Uani 1 1 d . . . O6 O 0.7101(3) 0.0324(3) 0.46545(16) 0.0520(11) Uani 1 1 d . . . O7 O 0.3514(3) -0.1409(3) 0.42713(14) 0.0386(9) Uani 1 1 d . . . O8 O 0.4818(3) 0.1782(3) 0.47750(15) 0.0420(9) Uani 1 1 d . . . C1 C 0.4766(3) 0.2599(3) 0.34446(19) 0.0212(9) Uani 1 1 d . . . C2 C 0.4424(3) 0.1233(3) 0.20563(19) 0.0209(9) Uani 1 1 d . . . C3 C 0.4890(4) -0.0754(3) 0.2206(2) 0.0233(10) Uani 1 1 d . . . C4 C 0.6250(4) -0.0654(4) 0.3222(2) 0.0276(10) Uani 1 1 d . . . C5 C 0.4059(4) -0.1724(4) 0.30356(19) 0.0280(11) Uani 1 1 d . . . C6 C 0.6309(4) 0.0357(4) 0.4376(2) 0.0330(12) Uani 1 1 d . . . C7 C 0.4135(4) -0.0707(4) 0.41461(18) 0.0259(10) Uani 1 1 d . . . C8 C 0.4941(4) 0.1270(4) 0.44437(19) 0.0258(10) Uani 1 1 d . . . C9 C 0.2186(4) 0.1758(3) 0.29441(19) 0.0235(10) Uani 1 1 d . . . C10 C 0.1752(3) 0.1537(3) 0.33212(19) 0.0235(10) Uani 1 1 d . . . C11 C 0.3012(3) 0.3193(3) 0.22836(17) 0.0162(9) Uani 1 1 d . . . C12 C 0.3135(3) 0.4001(3) 0.21648(17) 0.0208(10) Uani 1 1 d . . . C13 C 0.2049(3) 0.1208(3) 0.18006(19) 0.0219(9) Uani 1 1 d . . . C14 C 0.1500(4) 0.0572(4) 0.1389(2) 0.0290(11) Uani 1 1 d . . . C15 C 0.1220(4) 0.1288(4) 0.3783(2) 0.0279(11) Uani 1 1 d . . . C16 C 0.1692(4) 0.1121(4) 0.4334(2) 0.0322(11) Uani 1 1 d . . . H16 H 0.2428 0.1175 0.4469 0.039 Uiso 1 1 calc R . . C17 C 0.0886(4) 0.0864(4) 0.4640(2) 0.0371(13) Uani 1 1 d . . . H17 H 0.0983 0.0714 0.5022 0.045 Uiso 1 1 calc R . . C18 C -0.0097(5) 0.0861(4) 0.4299(2) 0.0383(13) Uani 1 1 d . . . H18 H -0.0768 0.0714 0.4411 0.046 Uiso 1 1 calc R . . C19 C 0.0087(4) 0.1113(4) 0.3763(2) 0.0321(11) Uani 1 1 d . . . H19 H -0.0438 0.1160 0.3446 0.038 Uiso 1 1 calc R . . C20 C 0.0318(5) -0.1063(4) 0.3221(2) 0.0440(14) Uani 1 1 d . . . H20 H 0.0630 -0.0862 0.2906 0.053 Uiso 1 1 calc R . . C21 C 0.0870(5) -0.1209(4) 0.3747(3) 0.0483(15) Uani 1 1 d . . . H21 H 0.1621 -0.1125 0.3850 0.058 Uiso 1 1 calc R . . C22 C 0.0108(5) -0.1508(4) 0.4102(3) 0.0481(15) Uani 1 1 d . . . H22 H 0.0258 -0.1657 0.4482 0.058 Uiso 1 1 calc R . . C23 C -0.0906(4) -0.1539(4) 0.3781(3) 0.0434(14) Uani 1 1 d . . . H23 H -0.1566 -0.1715 0.3908 0.052 Uiso 1 1 calc R . . C24 C -0.0784(5) -0.1265(4) 0.3240(3) 0.0451(14) Uani 1 1 d . . . H24 H -0.1342 -0.1223 0.2941 0.054 Uiso 1 1 calc R . . C25 C 0.3275(4) 0.4948(3) 0.20029(18) 0.0223(10) Uani 1 1 d . . . C26 C 0.2566(4) 0.5449(3) 0.20155(19) 0.0259(10) Uani 1 1 d . . . H26 H 0.1920 0.5227 0.2157 0.031 Uiso 1 1 calc R . . C27 C 0.3007(4) 0.6334(4) 0.1779(2) 0.0338(12) Uani 1 1 d . . . H27 H 0.2700 0.6808 0.1731 0.041 Uiso 1 1 calc R . . C28 C 0.3969(4) 0.6395(4) 0.1628(2) 0.0358(12) Uani 1 1 d . . . H28 H 0.4424 0.6924 0.1464 0.043 Uiso 1 1 calc R . . C29 C 0.4160(4) 0.5554(4) 0.1755(2) 0.0292(11) Uani 1 1 d . . . H29 H 0.4754 0.5411 0.1691 0.035 Uiso 1 1 calc R . . C30 C 0.1851(5) 0.3712(4) 0.0712(2) 0.0463(15) Uani 1 1 d . . . H30 H 0.1860 0.3126 0.0850 0.056 Uiso 1 1 calc R . . C31 C 0.1078(5) 0.4089(5) 0.0740(2) 0.0519(17) Uani 1 1 d . . . H31 H 0.0452 0.3798 0.0893 0.062 Uiso 1 1 calc R . . C32 C 0.1377(5) 0.4981(4) 0.0502(2) 0.0437(14) Uani 1 1 d . . . H32 H 0.0996 0.5400 0.0470 0.052 Uiso 1 1 calc R . . C33 C 0.2331(5) 0.5131(4) 0.0323(2) 0.0421(14) Uani 1 1 d . . . H33 H 0.2721 0.5676 0.0148 0.051 Uiso 1 1 calc R . . C34 C 0.2617(5) 0.4349(4) 0.0445(2) 0.0412(14) Uani 1 1 d . . . H34 H 0.3229 0.4262 0.0360 0.049 Uiso 1 1 calc R . . C35 C 0.0804(4) -0.0195(4) 0.0901(2) 0.0343(12) Uani 1 1 d . . . C36 C -0.0277(4) -0.0963(4) 0.0874(3) 0.0496(17) Uani 1 1 d . . . H36 H -0.0659 -0.1042 0.1169 0.060 Uiso 1 1 calc R . . C37 C -0.0669(5) -0.1583(5) 0.0323(3) 0.0513(17) Uani 1 1 d . . . H37 H -0.1370 -0.2146 0.0183 0.062 Uiso 1 1 calc R . . C38 C 0.0144(6) -0.1229(4) 0.0024(2) 0.0519(16) Uani 1 1 d . . . H38 H 0.0099 -0.1521 -0.0351 0.062 Uiso 1 1 calc R . . C39 C 0.1045(5) -0.0371(4) 0.0366(2) 0.0443(14) Uani 1 1 d . . . H39 H 0.1703 0.0024 0.0260 0.053 Uiso 1 1 calc R . . C40 C 0.1881(5) -0.1668(4) 0.1473(3) 0.0487(15) Uani 1 1 d . . . H40 H 0.2283 -0.1180 0.1813 0.058 Uiso 1 1 calc R . . C41 C 0.0823(5) -0.2457(5) 0.1384(2) 0.0512(15) Uani 1 1 d . . . H41 H 0.0388 -0.2600 0.1656 0.061 Uiso 1 1 calc R . . C42 C 0.0510(5) -0.3003(4) 0.0824(2) 0.0432(13) Uani 1 1 d . . . H42 H -0.0171 -0.3572 0.0651 0.052 Uiso 1 1 calc R . . C43 C 0.1375(5) -0.2563(4) 0.0568(3) 0.0458(14) Uani 1 1 d . . . H43 H 0.1392 -0.2778 0.0190 0.055 Uiso 1 1 calc R . . C44 C 0.2238(4) -0.1726(4) 0.0976(3) 0.0461(15) Uani 1 1 d . . . H44 H 0.2931 -0.1289 0.0918 0.055 Uiso 1 1 calc R . . C45 C 0.5913(3) 0.4434(3) 0.28828(19) 0.0212(9) Uani 1 1 d . . . C46 C 0.5977(4) 0.5108(3) 0.32181(19) 0.0230(10) Uani 1 1 d . . . C47 C 0.5106(3) 0.3409(3) 0.17547(19) 0.0197(9) Uani 1 1 d . . . C48 C 0.4809(3) 0.3316(3) 0.12411(19) 0.0209(9) Uani 1 1 d . . . C49 C 0.6922(4) 0.3356(3) 0.24406(19) 0.0234(10) Uani 1 1 d . . . C50 C 0.7740(4) 0.3255(4) 0.2403(2) 0.0277(11) Uani 1 1 d . . . C51 C 0.6096(4) 0.5912(4) 0.3624(2) 0.0304(11) Uani 1 1 d . . . C52 C 0.6510(4) 0.6036(4) 0.4238(2) 0.0382(13) Uani 1 1 d . . . H52 H 0.6748 0.5601 0.4445 0.046 Uiso 1 1 calc R . . C53 C 0.6499(5) 0.6919(4) 0.4479(2) 0.0488(16) Uani 1 1 d . . . H53 H 0.6736 0.7185 0.4881 0.059 Uiso 1 1 calc R . . C54 C 0.6089(6) 0.7342(4) 0.4043(3) 0.0526(18) Uani 1 1 d . . . H54 H 0.5998 0.7943 0.4095 0.063 Uiso 1 1 calc R . . C55 C 0.5827(5) 0.6726(4) 0.3505(2) 0.0414(14) Uani 1 1 d . . . H55 H 0.5526 0.6838 0.3134 0.050 Uiso 1 1 calc R . . C56 C 0.3294(4) 0.5434(4) 0.3604(2) 0.0384(13) Uani 1 1 d . . . H56 H 0.3023 0.5529 0.3223 0.046 Uiso 1 1 calc R . . C57 C 0.3539(5) 0.6090(4) 0.4121(2) 0.0387(13) Uani 1 1 d . . . H57 H 0.3455 0.6698 0.4150 0.046 Uiso 1 1 calc R . . C58 C 0.3928(4) 0.5678(4) 0.4581(2) 0.0337(12) Uani 1 1 d . . . H58 H 0.4163 0.5961 0.4980 0.040 Uiso 1 1 calc R . . C59 C 0.3910(4) 0.4761(4) 0.4348(2) 0.0314(11) Uani 1 1 d . . . H59 H 0.4127 0.4323 0.4563 0.038 Uiso 1 1 calc R . . C60 C 0.3518(4) 0.4620(4) 0.3749(2) 0.0306(11) Uani 1 1 d . . . H60 H 0.3419 0.4067 0.3483 0.037 Uiso 1 1 calc R . . C61 C 0.4471(4) 0.3209(3) 0.06249(19) 0.0235(10) Uani 1 1 d . . . C62 C 0.3533(4) 0.2406(4) 0.0246(2) 0.0326(11) Uani 1 1 d . . . H62 H 0.2985 0.1865 0.0359 0.039 Uiso 1 1 calc R . . C63 C 0.3556(4) 0.2549(4) -0.0325(2) 0.0394(13) Uani 1 1 d . . . H63 H 0.3017 0.2125 -0.0664 0.047 Uiso 1 1 calc R . . C64 C 0.4507(4) 0.3423(4) -0.0311(2) 0.0343(12) Uani 1 1 d . . . H64 H 0.4725 0.3687 -0.0639 0.041 Uiso 1 1 calc R . . C65 C 0.5081(4) 0.3840(4) 0.02741(19) 0.0276(10) Uani 1 1 d . . . H65 H 0.5752 0.4434 0.0411 0.033 Uiso 1 1 calc R . . C66 C 0.4957(6) 0.1083(5) 0.0250(3) 0.0578(18) Uani 1 1 d . . . H66 H 0.4383 0.0543 0.0348 0.069 Uiso 1 1 calc R . . C67 C 0.5036(6) 0.1239(5) -0.0319(3) 0.0581(18) Uani 1 1 d . . . H67 H 0.4523 0.0823 -0.0668 0.070 Uiso 1 1 calc R . . C68 C 0.6002(5) 0.2113(5) -0.0280(2) 0.0480(16) Uani 1 1 d . . . H68 H 0.6258 0.2392 -0.0595 0.058 Uiso 1 1 calc R . . C69 C 0.6527(5) 0.2503(5) 0.0317(3) 0.0506(16) Uani 1 1 d . . . H69 H 0.7199 0.3090 0.0473 0.061 Uiso 1 1 calc R . . C70 C 0.5865(6) 0.1858(5) 0.0641(3) 0.0527(17) Uani 1 1 d . . . H70 H 0.6015 0.1941 0.1052 0.063 Uiso 1 1 calc R . . C71 C 0.8747(4) 0.3186(4) 0.2394(2) 0.0307(11) Uani 1 1 d . . . C72 C 0.9296(4) 0.3398(4) 0.1927(3) 0.0407(14) Uani 1 1 d . . . H72 H 0.9037 0.3586 0.1573 0.049 Uiso 1 1 calc R . . C73 C 1.0285(4) 0.3271(4) 0.2100(3) 0.0468(15) Uani 1 1 d . . . H73 H 1.0812 0.3367 0.1879 0.056 Uiso 1 1 calc R . . C74 C 1.0371(4) 0.2983(4) 0.2646(3) 0.0463(15) Uani 1 1 d . . . H74 H 1.0966 0.2855 0.2858 0.056 Uiso 1 1 calc R . . C75 C 0.9407(4) 0.2912(4) 0.2834(2) 0.0384(13) Uani 1 1 d . . . H75 H 0.9243 0.2719 0.3186 0.046 Uiso 1 1 calc R . . C76 C 0.7397(4) 0.0817(4) 0.1728(3) 0.0446(14) Uani 1 1 d . . . H76 H 0.6702 0.0842 0.1708 0.053 Uiso 1 1 calc R . . C77 C 0.7982(5) 0.1041(5) 0.1301(3) 0.0489(15) Uani 1 1 d . . . H77 H 0.7763 0.1245 0.0945 0.059 Uiso 1 1 calc R . . C78 C 0.8967(5) 0.0900(5) 0.1506(3) 0.0476(15) Uani 1 1 d . . . H78 H 0.9521 0.0989 0.1304 0.057 Uiso 1 1 calc R . . C79 C 0.8992(5) 0.0613(4) 0.2044(2) 0.0416(13) Uani 1 1 d . . . H79 H 0.9564 0.0481 0.2277 0.050 Uiso 1 1 calc R . . C80 C 0.7998(4) 0.0550(4) 0.2188(3) 0.0413(13) Uani 1 1 d . . . H80 H 0.7786 0.0363 0.2531 0.050 Uiso 1 1 calc R . . C111 C 0.0049(12) 0.3487(10) 0.4748(6) 0.157(6) Uani 1 1 d . . . C222 C -0.0958(8) 0.3140(12) 0.4541(4) 0.170(7) Uani 1 1 d . . . C333 C 0.0840(10) 0.6031(16) 0.3224(6) 0.199(9) Uani 1 1 d . . . C444 C 0.0403(11) 0.5911(15) 0.3587(6) 0.181(7) Uani 1 1 d . . . C555 C 0.7454(6) 0.5685(6) 0.1884(3) 0.080(2) Uani 1 1 d . . . C666 C 0.7834(7) 0.6678(6) 0.2243(3) 0.072(2) Uani 1 1 d . . . Cl11 Cl -0.1972(3) 0.3165(5) 0.4850(2) 0.276(4) Uani 1 1 d . . . Cl22 Cl 0.1078(2) 0.3868(3) 0.43931(13) 0.1439(12) Uani 1 1 d . . . Cl33 Cl -0.0985(2) 0.5619(3) 0.35378(12) 0.1453(13) Uani 1 1 d . . . Cl44 Cl 0.0408(2) 0.6127(2) 0.25351(12) 0.1109(9) Uani 1 1 d . . . Cl55 Cl 0.71469(18) 0.74038(17) 0.19020(9) 0.0930(7) Uani 1 1 d . . . Cl66 Cl 0.78702(17) 0.5772(2) 0.12324(9) 0.1131(10) 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 0.0178(3) 0.0173(3) 0.0137(3) 0.0037(2) 0.0056(2) 0.0108(3) Fe2 0.0247(3) 0.0202(3) 0.0183(3) 0.0052(3) 0.0074(3) 0.0143(3) Fe3 0.0271(3) 0.0261(4) 0.0149(3) 0.0059(3) 0.0050(3) 0.0171(3) Fe4 0.0242(3) 0.0315(4) 0.0254(3) 0.0092(3) 0.0100(3) 0.0108(3) Fe5 0.0298(3) 0.0190(3) 0.0187(3) 0.0034(3) 0.0049(3) 0.0128(3) Fe6 0.0254(3) 0.0239(4) 0.0247(3) -0.0003(3) 0.0021(3) 0.0138(3) Fe7 0.0485(4) 0.0210(4) 0.0185(3) 0.0029(3) 0.0117(3) 0.0177(3) Fe8 0.0400(4) 0.0305(4) 0.0208(3) 0.0078(3) 0.0130(3) 0.0219(3) Fe9 0.0262(3) 0.0344(4) 0.0434(4) 0.0173(3) 0.0186(3) 0.0204(3) Te1 0.01925(14) 0.02011(15) 0.01706(14) 0.00677(11) 0.00612(11) 0.01123(12) Te2 0.01845(14) 0.02111(16) 0.02169(15) 0.00573(12) 0.00414(11) 0.01155(12) P1 0.0177(5) 0.0180(6) 0.0163(5) 0.0048(4) 0.0059(4) 0.0107(5) P2 0.0181(5) 0.0185(6) 0.0182(5) 0.0043(4) 0.0074(4) 0.0106(5) O1 0.059(2) 0.034(2) 0.0166(17) 0.0005(15) 0.0077(15) 0.0267(18) O2 0.048(2) 0.0304(19) 0.0202(17) 0.0033(14) 0.0129(15) 0.0221(17) O3 0.050(2) 0.038(2) 0.0224(19) 0.0023(15) 0.0116(15) 0.0240(18) O4 0.037(2) 0.053(2) 0.058(2) 0.023(2) 0.0157(18) 0.033(2) O5 0.054(2) 0.023(2) 0.041(2) 0.0090(16) 0.0187(18) 0.0113(18) O6 0.046(2) 0.087(3) 0.039(2) 0.020(2) 0.0039(18) 0.046(2) O7 0.050(2) 0.039(2) 0.0307(19) 0.0138(17) 0.0142(17) 0.0200(19) O8 0.067(3) 0.044(2) 0.0276(19) 0.0025(17) 0.0136(18) 0.037(2) C1 0.021(2) 0.026(2) 0.023(2) 0.013(2) 0.0059(18) 0.015(2) C2 0.021(2) 0.020(2) 0.027(3) 0.012(2) 0.0099(18) 0.0111(19) C3 0.025(2) 0.019(2) 0.030(3) 0.007(2) 0.0090(19) 0.013(2) C4 0.035(3) 0.028(3) 0.029(3) 0.012(2) 0.014(2) 0.018(2) C5 0.040(3) 0.029(3) 0.024(2) 0.005(2) 0.013(2) 0.021(2) C6 0.044(3) 0.042(3) 0.025(3) 0.011(2) 0.012(2) 0.028(3) C7 0.035(3) 0.031(3) 0.017(2) 0.006(2) 0.007(2) 0.019(2) C8 0.034(3) 0.033(3) 0.018(2) 0.009(2) 0.0039(19) 0.022(2) C9 0.025(2) 0.029(3) 0.026(2) 0.010(2) 0.010(2) 0.018(2) C10 0.021(2) 0.027(3) 0.026(2) 0.009(2) 0.0061(19) 0.014(2) C11 0.018(2) 0.020(2) 0.017(2) 0.0066(18) 0.0080(17) 0.0127(18) C12 0.017(2) 0.030(3) 0.015(2) 0.0001(19) 0.0035(17) 0.010(2) C13 0.019(2) 0.023(2) 0.025(2) 0.003(2) 0.0013(18) 0.013(2) C14 0.032(3) 0.027(3) 0.033(3) 0.006(2) 0.000(2) 0.021(2) C15 0.029(2) 0.029(3) 0.029(3) 0.007(2) 0.014(2) 0.012(2) C16 0.030(3) 0.035(3) 0.027(3) 0.008(2) 0.008(2) 0.008(2) C17 0.047(3) 0.039(3) 0.020(2) 0.007(2) 0.015(2) 0.009(3) C18 0.049(3) 0.038(3) 0.039(3) 0.013(2) 0.032(3) 0.018(3) C19 0.030(3) 0.037(3) 0.037(3) 0.011(2) 0.019(2) 0.016(2) C20 0.051(3) 0.042(3) 0.041(3) -0.004(3) 0.020(3) 0.019(3) C21 0.036(3) 0.037(3) 0.076(4) 0.010(3) 0.016(3) 0.020(3) C22 0.063(4) 0.034(3) 0.051(4) 0.019(3) 0.018(3) 0.022(3) C23 0.037(3) 0.031(3) 0.062(4) 0.010(3) 0.023(3) 0.010(3) C24 0.040(3) 0.040(3) 0.047(3) -0.004(3) 0.007(3) 0.012(3) C25 0.031(2) 0.019(2) 0.016(2) 0.0012(18) 0.0021(18) 0.012(2) C26 0.036(3) 0.027(3) 0.022(2) 0.0030(19) 0.005(2) 0.022(2) C27 0.057(3) 0.025(3) 0.021(2) -0.002(2) -0.001(2) 0.026(3) C28 0.044(3) 0.019(3) 0.032(3) 0.007(2) 0.003(2) 0.004(2) C29 0.028(2) 0.024(3) 0.029(3) 0.006(2) 0.003(2) 0.006(2) C30 0.074(4) 0.026(3) 0.026(3) -0.006(2) -0.006(3) 0.020(3) C31 0.034(3) 0.069(5) 0.028(3) -0.009(3) 0.002(2) 0.003(3) C32 0.058(4) 0.052(4) 0.028(3) -0.004(3) -0.005(3) 0.040(3) C33 0.063(4) 0.037(3) 0.020(3) 0.008(2) 0.005(2) 0.019(3) C34 0.064(4) 0.050(4) 0.018(2) -0.004(2) 0.005(2) 0.037(3) C35 0.035(3) 0.028(3) 0.040(3) -0.003(2) -0.007(2) 0.022(2) C36 0.023(3) 0.049(4) 0.066(4) -0.027(3) -0.009(2) 0.020(3) C37 0.037(3) 0.043(3) 0.061(4) -0.019(3) -0.020(3) 0.025(3) C38 0.085(5) 0.039(3) 0.022(3) -0.004(2) -0.011(3) 0.031(3) C39 0.068(4) 0.036(3) 0.030(3) 0.007(2) 0.007(3) 0.026(3) C40 0.058(4) 0.039(3) 0.045(3) 0.000(3) -0.012(3) 0.031(3) C41 0.070(4) 0.046(4) 0.039(3) 0.020(3) 0.013(3) 0.026(3) C42 0.047(3) 0.026(3) 0.052(3) 0.005(3) 0.002(3) 0.016(3) C43 0.048(3) 0.041(3) 0.057(4) -0.003(3) 0.010(3) 0.031(3) C44 0.031(3) 0.039(3) 0.070(4) -0.005(3) 0.003(3) 0.024(3) C45 0.022(2) 0.021(2) 0.023(2) 0.007(2) 0.0082(18) 0.0100(19) C46 0.024(2) 0.023(2) 0.022(2) 0.007(2) 0.0077(18) 0.008(2) C47 0.020(2) 0.018(2) 0.026(3) 0.0082(18) 0.0128(19) 0.0096(19) C48 0.024(2) 0.021(2) 0.025(3) 0.0082(19) 0.0139(19) 0.0123(19) C49 0.025(2) 0.025(2) 0.029(2) 0.009(2) 0.0112(19) 0.016(2) C50 0.027(2) 0.025(3) 0.036(3) 0.010(2) 0.012(2) 0.013(2) C51 0.038(3) 0.021(3) 0.029(3) 0.003(2) 0.016(2) 0.006(2) C52 0.039(3) 0.035(3) 0.025(3) -0.002(2) 0.007(2) 0.003(2) C53 0.060(4) 0.034(3) 0.033(3) -0.011(3) 0.018(3) 0.000(3) C54 0.092(5) 0.018(3) 0.053(4) 0.003(3) 0.047(4) 0.015(3) C55 0.075(4) 0.022(3) 0.036(3) 0.011(2) 0.032(3) 0.020(3) C56 0.056(3) 0.048(3) 0.019(2) 0.004(2) 0.003(2) 0.034(3) C57 0.055(3) 0.039(3) 0.033(3) 0.006(2) 0.007(2) 0.033(3) C58 0.045(3) 0.042(3) 0.021(2) 0.004(2) 0.012(2) 0.024(3) C59 0.039(3) 0.031(3) 0.030(3) 0.012(2) 0.014(2) 0.017(2) C60 0.036(3) 0.031(3) 0.024(2) -0.003(2) 0.008(2) 0.016(2) C61 0.028(2) 0.028(3) 0.022(2) 0.0076(19) 0.0095(19) 0.017(2) C62 0.030(3) 0.033(3) 0.036(3) 0.006(2) 0.009(2) 0.015(2) C63 0.038(3) 0.056(4) 0.025(3) 0.003(2) -0.002(2) 0.027(3) C64 0.049(3) 0.044(3) 0.024(3) 0.012(2) 0.012(2) 0.032(3) C65 0.035(3) 0.031(3) 0.024(2) 0.009(2) 0.012(2) 0.019(2) C66 0.100(5) 0.040(4) 0.073(5) 0.030(3) 0.056(4) 0.049(4) C67 0.101(5) 0.049(4) 0.047(4) 0.001(3) 0.027(4) 0.051(4) C68 0.075(4) 0.071(4) 0.040(3) 0.026(3) 0.040(3) 0.058(4) C69 0.052(3) 0.086(5) 0.047(4) 0.027(3) 0.022(3) 0.055(4) C70 0.085(5) 0.081(5) 0.045(4) 0.039(4) 0.039(3) 0.074(4) C71 0.023(2) 0.026(3) 0.048(3) 0.011(2) 0.013(2) 0.013(2) C72 0.039(3) 0.039(3) 0.068(4) 0.033(3) 0.033(3) 0.027(3) C73 0.029(3) 0.040(3) 0.088(5) 0.027(3) 0.035(3) 0.020(3) C74 0.022(3) 0.038(3) 0.079(4) 0.007(3) 0.003(3) 0.019(2) C75 0.031(3) 0.037(3) 0.050(3) 0.007(3) 0.004(2) 0.020(2) C76 0.033(3) 0.035(3) 0.066(4) 0.005(3) 0.012(3) 0.016(3) C77 0.057(4) 0.055(4) 0.045(3) 0.007(3) 0.009(3) 0.036(3) C78 0.051(3) 0.060(4) 0.052(4) 0.012(3) 0.022(3) 0.040(3) C79 0.048(3) 0.039(3) 0.052(3) 0.011(3) 0.012(3) 0.033(3) C80 0.041(3) 0.030(3) 0.058(4) 0.018(3) 0.019(3) 0.016(3) C111 0.163(12) 0.125(10) 0.158(12) 0.007(9) 0.099(10) 0.012(9) C222 0.050(5) 0.276(17) 0.091(7) -0.042(9) 0.028(5) -0.017(7) C333 0.106(9) 0.42(3) 0.126(11) 0.136(14) 0.043(8) 0.143(14) C444 0.111(10) 0.33(2) 0.102(9) 0.041(12) 0.027(8) 0.096(12) C555 0.077(5) 0.065(5) 0.073(5) 0.007(4) 0.034(4) 0.000(4) C666 0.094(5) 0.058(5) 0.052(4) 0.012(3) 0.006(4) 0.026(4) Cl11 0.149(3) 0.329(7) 0.191(4) -0.126(4) 0.079(3) -0.048(4) Cl22 0.0995(19) 0.179(3) 0.113(2) 0.008(2) 0.0109(16) 0.031(2) Cl33 0.0912(18) 0.198(3) 0.0990(19) -0.014(2) 0.0219(15) 0.021(2) Cl44 0.1160(18) 0.154(2) 0.120(2) 0.0692(18) 0.0670(16) 0.0901(19) Cl55 0.0908(14) 0.0889(15) 0.0651(12) 0.0061(11) -0.0220(10) 0.0265(12) Cl66 0.0698(13) 0.154(2) 0.0684(13) -0.0201(14) 0.0187(10) 0.0064(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C2 1.809(5) . ? Fe1 C1 1.812(4) . ? Fe1 P2 2.1999(12) . ? Fe1 P1 2.2043(12) . ? Fe1 Te1 2.6373(6) . ? Fe1 Te2 2.6465(6) . ? Fe2 C4 1.783(5) . ? Fe2 C5 1.791(5) . ? Fe2 C3 1.799(5) . ? Fe2 Te2 2.5688(7) . ? Fe2 Te1 2.5780(6) . ? Fe2 Fe3 2.5963(8) . ? Fe3 C7 1.772(5) . ? Fe3 C6 1.784(5) . ? Fe3 C8 1.789(5) . ? Fe3 Te1 2.5610(7) . ? Fe3 Te2 2.5888(7) . ? Fe4 C16 2.027(5) . ? Fe4 C15 2.028(5) . ? Fe4 C21 2.031(6) . ? Fe4 C17 2.036(5) . ? Fe4 C20 2.038(5) . ? Fe4 C19 2.039(5) . ? Fe4 C22 2.039(6) . ? Fe4 C23 2.041(5) . ? Fe4 C24 2.043(5) . ? Fe4 C18 2.056(5) . ? Fe5 C25 2.025(4) . ? Fe5 C30 2.027(5) . ? Fe5 C31 2.031(5) . ? Fe5 C32 2.036(5) . ? Fe5 C26 2.037(4) . ? Fe5 C33 2.038(5) . ? Fe5 C29 2.042(5) . ? Fe5 C34 2.042(5) . ? Fe5 C27 2.042(5) . ? Fe5 C28 2.049(5) . ? Fe6 C38 2.017(5) . ? Fe6 C36 2.017(5) . ? Fe6 C42 2.018(5) . ? Fe6 C35 2.022(5) . ? Fe6 C43 2.024(5) . ? Fe6 C41 2.025(6) . ? Fe6 C39 2.027(6) . ? Fe6 C37 2.029(5) . ? Fe6 C40 2.038(6) . ? Fe6 C44 2.040(5) . ? Fe7 C56 2.026(5) . ? Fe7 C55 2.031(5) . ? Fe7 C51 2.039(5) . ? Fe7 C54 2.039(5) . ? Fe7 C58 2.041(5) . ? Fe7 C53 2.041(6) . ? Fe7 C52 2.041(6) . ? Fe7 C57 2.042(5) . ? Fe7 C60 2.044(5) . ? Fe7 C59 2.051(5) . ? Fe8 C62 2.016(5) . ? Fe8 C61 2.018(4) . ? Fe8 C65 2.032(5) . ? Fe8 C67 2.034(5) . ? Fe8 C68 2.036(5) . ? Fe8 C69 2.036(5) . ? Fe8 C70 2.038(6) . ? Fe8 C66 2.040(6) . ? Fe8 C63 2.044(5) . ? Fe8 C64 2.050(5) . ? Fe9 C78 2.034(6) . ? Fe9 C79 2.034(5) . ? Fe9 C76 2.036(5) . ? Fe9 C72 2.042(5) . ? Fe9 C77 2.042(6) . ? Fe9 C80 2.043(5) . ? Fe9 C75 2.044(5) . ? Fe9 C71 2.046(5) . ? Fe9 C73 2.046(5) . ? Fe9 C74 2.053(5) . ? Te1 Te2 3.1459(4) . ? P1 C11 1.748(4) . ? P1 C13 1.753(4) . ? P1 C9 1.757(4) . ? P2 C45 1.747(4) . ? P2 C49 1.754(4) . ? P2 C47 1.755(5) . ? O1 C1 1.139(5) . ? O2 C2 1.135(5) . ? O3 C3 1.132(5) . ? O4 C4 1.145(6) . ? O5 C5 1.142(6) . ? O6 C6 1.158(6) . ? O7 C7 1.151(6) . ? O8 C8 1.147(5) . ? C9 C10 1.176(6) . ? C10 C15 1.436(6) . ? C11 C12 1.201(6) . ? C12 C25 1.427(6) . ? C13 C14 1.192(6) . ? C14 C35 1.430(7) . ? C15 C16 1.423(7) . ? C15 C19 1.443(6) . ? C16 C17 1.388(6) . ? C16 H16 0.9500 . ? C17 C18 1.405(8) . ? C17 H17 0.9500 . ? C18 C19 1.405(7) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.397(8) . ? C20 C24 1.415(7) . ? C20 H20 0.9500 . ? C21 C22 1.432(8) . ? C21 H21 0.9500 . ? C22 C23 1.407(8) . ? C22 H22 0.9500 . ? C23 C24 1.405(8) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.434(6) . ? C25 C29 1.453(6) . ? C26 C27 1.417(7) . ? C26 H26 0.9500 . ? C27 C28 1.398(7) . ? C27 H27 0.9500 . ? C28 C29 1.407(7) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.383(8) . ? C30 C34 1.400(8) . ? C30 H30 0.9500 . ? C31 C32 1.412(9) . ? C31 H31 0.9500 . ? C32 C33 1.389(8) . ? C32 H32 0.9500 . ? C33 C34 1.389(8) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C39 1.422(7) . ? C35 C36 1.435(7) . ? C36 C37 1.421(8) . ? C36 H36 0.9500 . ? C37 C38 1.390(9) . ? C37 H37 0.9500 . ? C38 C39 1.405(8) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C44 1.389(8) . ? C40 C41 1.400(8) . ? C40 H40 0.9500 . ? C41 C42 1.407(8) . ? C41 H41 0.9500 . ? C42 C43 1.386(8) . ? C42 H42 0.9500 . ? C43 C44 1.433(8) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C46 1.202(6) . ? C46 C51 1.421(6) . ? C47 C48 1.191(6) . ? C48 C61 1.427(6) . ? C49 C50 1.198(6) . ? C50 C71 1.416(6) . ? C51 C55 1.420(7) . ? C51 C52 1.431(7) . ? C52 C53 1.401(8) . ? C52 H52 0.9500 . ? C53 C54 1.380(9) . ? C53 H53 0.9500 . ? C54 C55 1.419(7) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 C60 1.402(7) . ? C56 C57 1.413(7) . ? C56 H56 0.9500 . ? C57 C58 1.400(7) . ? C57 H57 0.9500 . ? C58 C59 1.423(7) . ? C58 H58 0.9500 . ? C59 C60 1.390(7) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.418(7) . ? C61 C65 1.429(6) . ? C62 C63 1.402(7) . ? C62 H62 0.9500 . ? C63 C64 1.406(7) . ? C63 H63 0.9500 . ? C64 C65 1.411(7) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? C66 C70 1.396(10) . ? C66 C67 1.418(9) . ? C66 H66 0.9500 . ? C67 C68 1.404(9) . ? C67 H67 0.9500 . ? C68 C69 1.420(8) . ? C68 H68 0.9500 . ? C69 C70 1.424(8) . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? C71 C75 1.422(7) . ? C71 C72 1.456(7) . ? C72 C73 1.407(7) . ? C72 H72 0.9500 . ? C73 C74 1.399(8) . ? C73 H73 0.9500 . ? C74 C75 1.441(7) . ? C74 H74 0.9500 . ? C75 H75 0.9500 . ? C76 C80 1.402(8) . ? C76 C77 1.404(8) . ? C76 H76 0.9500 . ? C77 C78 1.424(8) . ? C77 H77 0.9500 . ? C78 C79 1.381(8) . ? C78 H78 0.9500 . ? C79 C80 1.432(7) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C111 C222 1.220(16) . ? C111 Cl22 1.713(11) . ? C222 Cl11 1.709(10) . ? C333 C444 1.140(14) . ? C333 Cl44 1.665(12) . ? C444 Cl33 1.730(13) . ? C555 C666 1.485(10) . ? C555 Cl66 1.766(7) . ? C666 Cl55 1.812(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Fe1 C1 176.60(19) . . ? C2 Fe1 P2 88.32(14) . . ? C1 Fe1 P2 91.61(14) . . ? C2 Fe1 P1 93.61(14) . . ? C1 Fe1 P1 89.78(13) . . ? P2 Fe1 P1 96.87(5) . . ? C2 Fe1 Te1 86.97(13) . . ? C1 Fe1 Te1 92.60(14) . . ? P2 Fe1 Te1 170.40(4) . . ? P1 Fe1 Te1 91.77(3) . . ? C2 Fe1 Te2 90.40(14) . . ? C1 Fe1 Te2 86.24(13) . . ? P2 Fe1 Te2 98.61(3) . . ? P1 Fe1 Te2 164.12(4) . . ? Te1 Fe1 Te2 73.081(18) . . ? C4 Fe2 C5 96.5(2) . . ? C4 Fe2 C3 96.7(2) . . ? C5 Fe2 C3 97.7(2) . . ? C4 Fe2 Te2 89.16(16) . . ? C5 Fe2 Te2 155.64(14) . . ? C3 Fe2 Te2 105.11(14) . . ? C4 Fe2 Te1 154.72(15) . . ? C5 Fe2 Te1 90.34(15) . . ? C3 Fe2 Te1 106.44(14) . . ? Te2 Fe2 Te1 75.357(18) . . ? C4 Fe2 Fe3 95.70(15) . . ? C5 Fe2 Fe3 95.64(14) . . ? C3 Fe2 Fe3 160.55(15) . . ? Te2 Fe2 Fe3 60.16(2) . . ? Te1 Fe2 Fe3 59.330(19) . . ? C7 Fe3 C6 95.7(2) . . ? C7 Fe3 C8 96.8(2) . . ? C6 Fe3 C8 99.3(2) . . ? C7 Fe3 Te1 89.53(15) . . ? C6 Fe3 Te1 158.03(15) . . ? C8 Fe3 Te1 101.27(14) . . ? C7 Fe3 Te2 154.42(14) . . ? C6 Fe3 Te2 91.58(16) . . ? C8 Fe3 Te2 106.17(15) . . ? Te1 Fe3 Te2 75.304(18) . . ? C7 Fe3 Fe2 95.23(14) . . ? C6 Fe3 Fe2 98.23(15) . . ? C8 Fe3 Fe2 157.60(15) . . ? Te1 Fe3 Fe2 59.98(2) . . ? Te2 Fe3 Fe2 59.395(19) . . ? C16 Fe4 C15 41.07(19) . . ? C16 Fe4 C21 107.7(2) . . ? C15 Fe4 C21 120.5(2) . . ? C16 Fe4 C17 39.94(19) . . ? C15 Fe4 C17 67.97(19) . . ? C21 Fe4 C17 125.6(2) . . ? C16 Fe4 C20 124.7(2) . . ? C15 Fe4 C20 107.0(2) . . ? C21 Fe4 C20 40.2(2) . . ? C17 Fe4 C20 161.5(2) . . ? C16 Fe4 C19 69.1(2) . . ? C15 Fe4 C19 41.55(18) . . ? C21 Fe4 C19 156.2(2) . . ? C17 Fe4 C19 67.9(2) . . ? C20 Fe4 C19 121.1(2) . . ? C16 Fe4 C22 121.2(2) . . ? C15 Fe4 C22 156.5(2) . . ? C21 Fe4 C22 41.2(2) . . ? C17 Fe4 C22 108.6(2) . . ? C20 Fe4 C22 68.4(2) . . ? C19 Fe4 C22 160.8(2) . . ? C16 Fe4 C23 156.6(2) . . ? C15 Fe4 C23 161.3(2) . . ? C21 Fe4 C23 68.1(2) . . ? C17 Fe4 C23 122.5(2) . . ? C20 Fe4 C23 67.9(2) . . ? C19 Fe4 C23 124.3(2) . . ? C22 Fe4 C23 40.3(2) . . ? C16 Fe4 C24 161.6(2) . . ? C15 Fe4 C24 124.3(2) . . ? C21 Fe4 C24 68.0(2) . . ? C17 Fe4 C24 157.0(2) . . ? C20 Fe4 C24 40.6(2) . . ? C19 Fe4 C24 107.3(2) . . ? C22 Fe4 C24 68.1(3) . . ? C23 Fe4 C24 40.2(2) . . ? C16 Fe4 C18 67.9(2) . . ? C15 Fe4 C18 68.36(18) . . ? C21 Fe4 C18 162.2(2) . . ? C17 Fe4 C18 40.2(2) . . ? C20 Fe4 C18 156.5(2) . . ? C19 Fe4 C18 40.14(19) . . ? C22 Fe4 C18 125.1(2) . . ? C23 Fe4 C18 108.6(2) . . ? C24 Fe4 C18 121.7(2) . . ? C25 Fe5 C30 106.4(2) . . ? C25 Fe5 C31 119.4(2) . . ? C30 Fe5 C31 39.8(2) . . ? C25 Fe5 C32 155.0(2) . . ? C30 Fe5 C32 67.9(2) . . ? C31 Fe5 C32 40.6(2) . . ? C25 Fe5 C26 41.34(17) . . ? C30 Fe5 C26 124.9(2) . . ? C31 Fe5 C26 107.6(2) . . ? C32 Fe5 C26 120.6(2) . . ? C25 Fe5 C33 162.5(2) . . ? C30 Fe5 C33 67.6(2) . . ? C31 Fe5 C33 67.3(2) . . ? C32 Fe5 C33 39.9(2) . . ? C26 Fe5 C33 155.6(2) . . ? C25 Fe5 C29 41.85(18) . . ? C30 Fe5 C29 120.0(2) . . ? C31 Fe5 C29 154.8(3) . . ? C32 Fe5 C29 162.4(2) . . ? C26 Fe5 C29 69.59(19) . . ? C33 Fe5 C29 125.5(2) . . ? C25 Fe5 C34 125.2(2) . . ? C30 Fe5 C34 40.2(2) . . ? C31 Fe5 C34 66.9(2) . . ? C32 Fe5 C34 67.0(2) . . ? C26 Fe5 C34 162.4(2) . . ? C33 Fe5 C34 39.8(2) . . ? C29 Fe5 C34 107.8(2) . . ? C25 Fe5 C27 68.78(19) . . ? C30 Fe5 C27 162.6(2) . . ? C31 Fe5 C27 126.7(2) . . ? C32 Fe5 C27 109.0(2) . . ? C26 Fe5 C27 40.64(19) . . ? C33 Fe5 C27 121.8(2) . . ? C29 Fe5 C27 68.4(2) . . ? C34 Fe5 C27 156.0(2) . . ? C25 Fe5 C28 68.56(19) . . ? C30 Fe5 C28 155.5(2) . . ? C31 Fe5 C28 163.7(3) . . ? C32 Fe5 C28 126.7(2) . . ? C26 Fe5 C28 68.1(2) . . ? C33 Fe5 C28 109.6(2) . . ? C29 Fe5 C28 40.2(2) . . ? C34 Fe5 C28 121.9(2) . . ? C27 Fe5 C28 40.0(2) . . ? C38 Fe6 C36 68.9(3) . . ? C38 Fe6 C42 119.0(2) . . ? C36 Fe6 C42 125.4(2) . . ? C38 Fe6 C35 69.1(2) . . ? C36 Fe6 C35 41.6(2) . . ? C42 Fe6 C35 163.8(2) . . ? C38 Fe6 C43 106.0(3) . . ? C36 Fe6 C43 161.4(2) . . ? C42 Fe6 C43 40.1(2) . . ? C35 Fe6 C43 155.0(2) . . ? C38 Fe6 C41 155.1(3) . . ? C36 Fe6 C41 108.9(3) . . ? C42 Fe6 C41 40.7(2) . . ? C35 Fe6 C41 126.8(2) . . ? C43 Fe6 C41 67.8(3) . . ? C38 Fe6 C39 40.7(2) . . ? C36 Fe6 C39 69.2(3) . . ? C42 Fe6 C39 153.6(2) . . ? C35 Fe6 C39 41.1(2) . . ? C43 Fe6 C39 119.3(2) . . ? C41 Fe6 C39 163.7(2) . . ? C38 Fe6 C37 40.2(3) . . ? C36 Fe6 C37 41.1(2) . . ? C42 Fe6 C37 107.2(2) . . ? C35 Fe6 C37 69.2(2) . . ? C43 Fe6 C37 123.8(2) . . ? C41 Fe6 C37 121.8(3) . . ? C39 Fe6 C37 68.2(3) . . ? C38 Fe6 C40 162.0(3) . . ? C36 Fe6 C40 121.9(2) . . ? C42 Fe6 C40 68.4(2) . . ? C35 Fe6 C40 108.5(2) . . ? C43 Fe6 C40 68.3(2) . . ? C41 Fe6 C40 40.3(2) . . ? C39 Fe6 C40 125.9(2) . . ? C37 Fe6 C40 157.1(3) . . ? C38 Fe6 C44 124.8(3) . . ? C36 Fe6 C44 156.1(2) . . ? C42 Fe6 C44 68.3(2) . . ? C35 Fe6 C44 120.2(2) . . ? C43 Fe6 C44 41.3(2) . . ? C41 Fe6 C44 67.4(3) . . ? C39 Fe6 C44 107.4(3) . . ? C37 Fe6 C44 161.4(2) . . ? C40 Fe6 C44 39.8(2) . . ? C56 Fe7 C55 107.2(2) . . ? C56 Fe7 C51 122.7(2) . . ? C55 Fe7 C51 40.8(2) . . ? C56 Fe7 C54 123.1(3) . . ? C55 Fe7 C54 40.8(2) . . ? C51 Fe7 C54 68.3(2) . . ? C56 Fe7 C58 67.7(2) . . ? C55 Fe7 C58 155.8(2) . . ? C51 Fe7 C58 161.8(2) . . ? C54 Fe7 C58 120.6(2) . . ? C56 Fe7 C53 158.6(2) . . ? C55 Fe7 C53 67.7(2) . . ? C51 Fe7 C53 67.9(2) . . ? C54 Fe7 C53 39.5(3) . . ? C58 Fe7 C53 107.9(2) . . ? C56 Fe7 C52 159.5(2) . . ? C55 Fe7 C52 68.7(2) . . ? C51 Fe7 C52 41.06(19) . . ? C54 Fe7 C52 67.7(3) . . ? C58 Fe7 C52 124.4(2) . . ? C53 Fe7 C52 40.1(2) . . ? C56 Fe7 C57 40.7(2) . . ? C55 Fe7 C57 120.5(2) . . ? C51 Fe7 C57 157.2(2) . . ? C54 Fe7 C57 106.0(2) . . ? C58 Fe7 C57 40.1(2) . . ? C53 Fe7 C57 122.5(2) . . ? C52 Fe7 C57 159.1(2) . . ? C56 Fe7 C60 40.3(2) . . ? C55 Fe7 C60 124.8(2) . . ? C51 Fe7 C60 109.67(18) . . ? C54 Fe7 C60 160.4(2) . . ? C58 Fe7 C60 67.59(19) . . ? C53 Fe7 C60 159.4(2) . . ? C52 Fe7 C60 124.5(2) . . ? C57 Fe7 C60 68.0(2) . . ? C56 Fe7 C59 67.5(2) . . ? C55 Fe7 C59 161.4(2) . . ? C51 Fe7 C59 125.7(2) . . ? C54 Fe7 C59 157.2(2) . . ? C58 Fe7 C59 40.69(19) . . ? C53 Fe7 C59 123.8(2) . . ? C52 Fe7 C59 109.7(2) . . ? C57 Fe7 C59 67.9(2) . . ? C60 Fe7 C59 39.69(19) . . ? C62 Fe8 C61 41.15(19) . . ? C62 Fe8 C65 69.1(2) . . ? C61 Fe8 C65 41.34(17) . . ? C62 Fe8 C67 123.2(3) . . ? C61 Fe8 C67 159.6(2) . . ? C65 Fe8 C67 157.8(2) . . ? C62 Fe8 C68 159.8(2) . . ? C61 Fe8 C68 158.1(2) . . ? C65 Fe8 C68 122.4(2) . . ? C67 Fe8 C68 40.4(3) . . ? C62 Fe8 C69 157.3(2) . . ? C61 Fe8 C69 121.7(2) . . ? C65 Fe8 C69 108.0(2) . . ? C67 Fe8 C69 68.1(3) . . ? C68 Fe8 C69 40.8(2) . . ? C62 Fe8 C70 120.9(2) . . ? C61 Fe8 C70 106.7(2) . . ? C65 Fe8 C70 124.2(2) . . ? C67 Fe8 C70 68.1(3) . . ? C68 Fe8 C70 68.7(2) . . ? C69 Fe8 C70 40.9(2) . . ? C62 Fe8 C66 106.7(2) . . ? C61 Fe8 C66 122.8(2) . . ? C65 Fe8 C66 160.1(2) . . ? C67 Fe8 C66 40.7(2) . . ? C68 Fe8 C66 68.3(2) . . ? C69 Fe8 C66 68.0(3) . . ? C70 Fe8 C66 40.0(3) . . ? C62 Fe8 C63 40.4(2) . . ? C61 Fe8 C63 68.36(19) . . ? C65 Fe8 C63 68.0(2) . . ? C67 Fe8 C63 108.2(3) . . ? C68 Fe8 C63 124.4(2) . . ? C69 Fe8 C63 161.1(2) . . ? C70 Fe8 C63 156.7(2) . . ? C66 Fe8 C63 122.2(3) . . ? C62 Fe8 C64 68.3(2) . . ? C61 Fe8 C64 68.66(18) . . ? C65 Fe8 C64 40.44(19) . . ? C67 Fe8 C64 122.5(2) . . ? C68 Fe8 C64 108.5(2) . . ? C69 Fe8 C64 124.9(2) . . ? C70 Fe8 C64 161.2(3) . . ? C66 Fe8 C64 157.8(3) . . ? C63 Fe8 C64 40.2(2) . . ? C78 Fe9 C79 39.7(2) . . ? C78 Fe9 C76 67.6(2) . . ? C79 Fe9 C76 68.1(2) . . ? C78 Fe9 C72 123.5(2) . . ? C79 Fe9 C72 158.8(2) . . ? C76 Fe9 C72 122.6(2) . . ? C78 Fe9 C77 40.9(2) . . ? C79 Fe9 C77 68.3(2) . . ? C76 Fe9 C77 40.3(2) . . ? C72 Fe9 C77 107.1(3) . . ? C78 Fe9 C80 67.7(2) . . ? C79 Fe9 C80 41.1(2) . . ? C76 Fe9 C80 40.2(2) . . ? C72 Fe9 C80 158.3(2) . . ? C77 Fe9 C80 68.1(2) . . ? C78 Fe9 C75 156.0(2) . . ? C79 Fe9 C75 121.4(2) . . ? C76 Fe9 C75 125.4(2) . . ? C72 Fe9 C75 69.4(2) . . ? C77 Fe9 C75 161.6(2) . . ? C80 Fe9 C75 108.0(2) . . ? C78 Fe9 C71 161.7(2) . . ? C79 Fe9 C71 157.7(2) . . ? C76 Fe9 C71 109.1(2) . . ? C72 Fe9 C71 41.74(19) . . ? C77 Fe9 C71 124.9(2) . . ? C80 Fe9 C71 122.4(2) . . ? C75 Fe9 C71 40.7(2) . . ? C78 Fe9 C73 107.1(2) . . ? C79 Fe9 C73 123.0(2) . . ? C76 Fe9 C73 157.2(3) . . ? C72 Fe9 C73 40.3(2) . . ? C77 Fe9 C73 121.1(3) . . ? C80 Fe9 C73 160.5(2) . . ? C75 Fe9 C73 68.6(2) . . ? C71 Fe9 C73 68.44(19) . . ? C78 Fe9 C74 120.4(2) . . ? C79 Fe9 C74 107.1(2) . . ? C76 Fe9 C74 162.2(3) . . ? C72 Fe9 C74 68.1(2) . . ? C77 Fe9 C74 155.7(2) . . ? C80 Fe9 C74 125.0(2) . . ? C75 Fe9 C74 41.2(2) . . ? C71 Fe9 C74 68.3(2) . . ? C73 Fe9 C74 39.9(2) . . ? Fe3 Te1 Fe2 60.69(2) . . ? Fe3 Te1 Fe1 97.70(2) . . ? Fe2 Te1 Fe1 97.28(2) . . ? Fe3 Te1 Te2 52.750(15) . . ? Fe2 Te1 Te2 52.189(15) . . ? Fe1 Te1 Te2 53.594(14) . . ? Fe2 Te2 Fe3 60.45(2) . . ? Fe2 Te2 Fe1 97.28(2) . . ? Fe3 Te2 Fe1 96.78(2) . . ? Fe2 Te2 Te1 52.454(15) . . ? Fe3 Te2 Te1 51.946(15) . . ? Fe1 Te2 Te1 53.325(14) . . ? C11 P1 C13 103.0(2) . . ? C11 P1 C9 103.2(2) . . ? C13 P1 C9 103.4(2) . . ? C11 P1 Fe1 118.44(14) . . ? C13 P1 Fe1 115.97(15) . . ? C9 P1 Fe1 111.04(15) . . ? C45 P2 C49 105.0(2) . . ? C45 P2 C47 104.7(2) . . ? C49 P2 C47 99.9(2) . . ? C45 P2 Fe1 117.22(14) . . ? C49 P2 Fe1 113.88(16) . . ? C47 P2 Fe1 114.25(14) . . ? O1 C1 Fe1 176.6(4) . . ? O2 C2 Fe1 177.4(4) . . ? O3 C3 Fe2 174.6(4) . . ? O4 C4 Fe2 178.3(4) . . ? O5 C5 Fe2 179.1(4) . . ? O6 C6 Fe3 178.8(5) . . ? O7 C7 Fe3 178.7(4) . . ? O8 C8 Fe3 175.2(4) . . ? C10 C9 P1 172.3(4) . . ? C9 C10 C15 178.7(5) . . ? C12 C11 P1 173.5(4) . . ? C11 C12 C25 178.0(4) . . ? C14 C13 P1 171.4(4) . . ? C13 C14 C35 177.8(5) . . ? C16 C15 C10 126.5(4) . . ? C16 C15 C19 107.2(4) . . ? C10 C15 C19 126.3(4) . . ? C16 C15 Fe4 69.4(3) . . ? C10 C15 Fe4 123.9(3) . . ? C19 C15 Fe4 69.6(3) . . ? C17 C16 C15 107.9(4) . . ? C17 C16 Fe4 70.4(3) . . ? C15 C16 Fe4 69.5(3) . . ? C17 C16 H16 126.1 . . ? C15 C16 H16 126.1 . . ? Fe4 C16 H16 125.6 . . ? C16 C17 C18 109.5(4) . . ? C16 C17 Fe4 69.7(3) . . ? C18 C17 Fe4 70.7(3) . . ? C16 C17 H17 125.2 . . ? C18 C17 H17 125.2 . . ? Fe4 C17 H17 126.0 . . ? C17 C18 C19 108.1(4) . . ? C17 C18 Fe4 69.2(3) . . ? C19 C18 Fe4 69.3(3) . . ? C17 C18 H18 126.0 . . ? C19 C18 H18 126.0 . . ? Fe4 C18 H18 127.1 . . ? C18 C19 C15 107.3(5) . . ? C18 C19 Fe4 70.6(3) . . ? C15 C19 Fe4 68.8(3) . . ? C18 C19 H19 126.3 . . ? C15 C19 H19 126.3 . . ? Fe4 C19 H19 125.8 . . ? C21 C20 C24 108.2(5) . . ? C21 C20 Fe4 69.6(3) . . ? C24 C20 Fe4 69.9(3) . . ? C21 C20 H20 125.9 . . ? C24 C20 H20 125.9 . . ? Fe4 C20 H20 126.1 . . ? C20 C21 C22 108.2(5) . . ? C20 C21 Fe4 70.2(3) . . ? C22 C21 Fe4 69.7(3) . . ? C20 C21 H21 125.9 . . ? C22 C21 H21 125.9 . . ? Fe4 C21 H21 125.8 . . ? C23 C22 C21 107.0(5) . . ? C23 C22 Fe4 69.9(3) . . ? C21 C22 Fe4 69.1(3) . . ? C23 C22 H22 126.5 . . ? C21 C22 H22 126.5 . . ? Fe4 C22 H22 126.1 . . ? C24 C23 C22 108.8(5) . . ? C24 C23 Fe4 70.0(3) . . ? C22 C23 Fe4 69.8(3) . . ? C24 C23 H23 125.6 . . ? C22 C23 H23 125.6 . . ? Fe4 C23 H23 126.2 . . ? C23 C24 C20 107.8(5) . . ? C23 C24 Fe4 69.8(3) . . ? C20 C24 Fe4 69.5(3) . . ? C23 C24 H24 126.1 . . ? C20 C24 H24 126.1 . . ? Fe4 C24 H24 126.2 . . ? C12 C25 C26 128.0(4) . . ? C12 C25 C29 124.4(4) . . ? C26 C25 C29 107.5(4) . . ? C12 C25 Fe5 123.0(3) . . ? C26 C25 Fe5 69.8(2) . . ? C29 C25 Fe5 69.7(3) . . ? C27 C26 C25 107.4(4) . . ? C27 C26 Fe5 69.9(3) . . ? C25 C26 Fe5 68.9(2) . . ? C27 C26 H26 126.3 . . ? C25 C26 H26 126.3 . . ? Fe5 C26 H26 126.5 . . ? C28 C27 C26 108.7(4) . . ? C28 C27 Fe5 70.2(3) . . ? C26 C27 Fe5 69.5(3) . . ? C28 C27 H27 125.7 . . ? C26 C27 H27 125.7 . . ? Fe5 C27 H27 126.2 . . ? C27 C28 C29 109.7(4) . . ? C27 C28 Fe5 69.8(3) . . ? C29 C28 Fe5 69.6(3) . . ? C27 C28 H28 125.1 . . ? C29 C28 H28 125.1 . . ? Fe5 C28 H28 127.1 . . ? C28 C29 C25 106.7(4) . . ? C28 C29 Fe5 70.1(3) . . ? C25 C29 Fe5 68.5(2) . . ? C28 C29 H29 126.7 . . ? C25 C29 H29 126.7 . . ? Fe5 C29 H29 126.3 . . ? C31 C30 C34 107.5(5) . . ? C31 C30 Fe5 70.2(3) . . ? C34 C30 Fe5 70.5(3) . . ? C31 C30 H30 126.2 . . ? C34 C30 H30 126.2 . . ? Fe5 C30 H30 124.7 . . ? C30 C31 C32 108.5(5) . . ? C30 C31 Fe5 69.9(3) . . ? C32 C31 Fe5 69.9(3) . . ? C30 C31 H31 125.8 . . ? C32 C31 H31 125.8 . . ? Fe5 C31 H31 126.0 . . ? C33 C32 C31 107.2(5) . . ? C33 C32 Fe5 70.1(3) . . ? C31 C32 Fe5 69.5(3) . . ? C33 C32 H32 126.4 . . ? C31 C32 H32 126.4 . . ? Fe5 C32 H32 125.6 . . ? C34 C33 C32 108.3(5) . . ? C34 C33 Fe5 70.3(3) . . ? C32 C33 Fe5 70.0(3) . . ? C34 C33 H33 125.9 . . ? C32 C33 H33 125.9 . . ? Fe5 C33 H33 125.5 . . ? C33 C34 C30 108.5(5) . . ? C33 C34 Fe5 69.9(3) . . ? C30 C34 Fe5 69.3(3) . . ? C33 C34 H34 125.8 . . ? C30 C34 H34 125.8 . . ? Fe5 C34 H34 126.6 . . ? C39 C35 C14 127.8(5) . . ? C39 C35 C36 107.0(5) . . ? C14 C35 C36 125.2(5) . . ? C39 C35 Fe6 69.6(3) . . ? C14 C35 Fe6 124.8(4) . . ? C36 C35 Fe6 69.0(3) . . ? C37 C36 C35 107.2(5) . . ? C37 C36 Fe6 69.9(3) . . ? C35 C36 Fe6 69.3(3) . . ? C37 C36 H36 126.4 . . ? C35 C36 H36 126.4 . . ? Fe6 C36 H36 126.0 . . ? C38 C37 C36 108.6(5) . . ? C38 C37 Fe6 69.5(3) . . ? C36 C37 Fe6 69.0(3) . . ? C38 C37 H37 125.7 . . ? C36 C37 H37 125.7 . . ? Fe6 C37 H37 127.4 . . ? C37 C38 C39 108.8(5) . . ? C37 C38 Fe6 70.4(3) . . ? C39 C38 Fe6 70.0(3) . . ? C37 C38 H38 125.6 . . ? C39 C38 H38 125.6 . . ? Fe6 C38 H38 125.6 . . ? C38 C39 C35 108.3(5) . . ? C38 C39 Fe6 69.3(3) . . ? C35 C39 Fe6 69.3(3) . . ? C38 C39 H39 125.9 . . ? C35 C39 H39 125.9 . . ? Fe6 C39 H39 127.1 . . ? C44 C40 C41 107.9(5) . . ? C44 C40 Fe6 70.2(3) . . ? C41 C40 Fe6 69.3(3) . . ? C44 C40 H40 126.0 . . ? C41 C40 H40 126.0 . . ? Fe6 C40 H40 126.1 . . ? C40 C41 C42 108.7(5) . . ? C40 C41 Fe6 70.3(3) . . ? C42 C41 Fe6 69.3(3) . . ? C40 C41 H41 125.7 . . ? C42 C41 H41 125.7 . . ? Fe6 C41 H41 126.2 . . ? C43 C42 C41 107.8(5) . . ? C43 C42 Fe6 70.2(3) . . ? C41 C42 Fe6 69.9(3) . . ? C43 C42 H42 126.1 . . ? C41 C42 H42 126.1 . . ? Fe6 C42 H42 125.4 . . ? C42 C43 C44 107.8(5) . . ? C42 C43 Fe6 69.7(3) . . ? C44 C43 Fe6 70.0(3) . . ? C42 C43 H43 126.1 . . ? C44 C43 H43 126.1 . . ? Fe6 C43 H43 125.8 . . ? C40 C44 C43 107.8(5) . . ? C40 C44 Fe6 70.0(3) . . ? C43 C44 Fe6 68.7(3) . . ? C40 C44 H44 126.1 . . ? C43 C44 H44 126.1 . . ? Fe6 C44 H44 126.7 . . ? C46 C45 P2 167.8(4) . . ? C45 C46 C51 177.8(5) . . ? C48 C47 P2 165.8(4) . . ? C47 C48 C61 179.1(4) . . ? C50 C49 P2 170.9(4) . . ? C49 C50 C71 176.1(5) . . ? C55 C51 C46 127.5(5) . . ? C55 C51 C52 107.3(4) . . ? C46 C51 C52 125.2(5) . . ? C55 C51 Fe7 69.3(3) . . ? C46 C51 Fe7 126.0(3) . . ? C52 C51 Fe7 69.6(3) . . ? C53 C52 C51 107.3(5) . . ? C53 C52 Fe7 69.9(3) . . ? C51 C52 Fe7 69.4(3) . . ? C53 C52 H52 126.4 . . ? C51 C52 H52 126.4 . . ? Fe7 C52 H52 125.9 . . ? C54 C53 C52 109.6(5) . . ? C54 C53 Fe7 70.2(4) . . ? C52 C53 Fe7 69.9(3) . . ? C54 C53 H53 125.2 . . ? C52 C53 H53 125.2 . . ? Fe7 C53 H53 126.3 . . ? C53 C54 C55 108.4(5) . . ? C53 C54 Fe7 70.3(3) . . ? C55 C54 Fe7 69.3(3) . . ? C53 C54 H54 125.8 . . ? C55 C54 H54 125.8 . . ? Fe7 C54 H54 126.2 . . ? C54 C55 C51 107.4(5) . . ? C54 C55 Fe7 69.9(3) . . ? C51 C55 Fe7 69.9(3) . . ? C54 C55 H55 126.3 . . ? C51 C55 H55 126.3 . . ? Fe7 C55 H55 125.5 . . ? C60 C56 C57 108.4(4) . . ? C60 C56 Fe7 70.5(3) . . ? C57 C56 Fe7 70.3(3) . . ? C60 C56 H56 125.8 . . ? C57 C56 H56 125.8 . . ? Fe7 C56 H56 125.0 . . ? C58 C57 C56 107.3(4) . . ? C58 C57 Fe7 69.9(3) . . ? C56 C57 Fe7 69.1(3) . . ? C58 C57 H57 126.4 . . ? C56 C57 H57 126.4 . . ? Fe7 C57 H57 126.2 . . ? C57 C58 C59 108.2(4) . . ? C57 C58 Fe7 70.0(3) . . ? C59 C58 Fe7 70.1(3) . . ? C57 C58 H58 125.9 . . ? C59 C58 H58 125.9 . . ? Fe7 C58 H58 125.6 . . ? C60 C59 C58 107.7(5) . . ? C60 C59 Fe7 69.9(3) . . ? C58 C59 Fe7 69.2(3) . . ? C60 C59 H59 126.1 . . ? C58 C59 H59 126.1 . . ? Fe7 C59 H59 126.3 . . ? C59 C60 C56 108.4(4) . . ? C59 C60 Fe7 70.4(3) . . ? C56 C60 Fe7 69.2(3) . . ? C59 C60 H60 125.8 . . ? C56 C60 H60 125.8 . . ? Fe7 C60 H60 126.1 . . ? C62 C61 C48 126.4(4) . . ? C62 C61 C65 107.4(4) . . ? C48 C61 C65 125.9(4) . . ? C62 C61 Fe8 69.4(3) . . ? C48 C61 Fe8 121.4(3) . . ? C65 C61 Fe8 69.9(2) . . ? C63 C62 C61 108.0(4) . . ? C63 C62 Fe8 70.9(3) . . ? C61 C62 Fe8 69.5(3) . . ? C63 C62 H62 126.0 . . ? C61 C62 H62 126.0 . . ? Fe8 C62 H62 125.3 . . ? C62 C63 C64 108.8(4) . . ? C62 C63 Fe8 68.7(3) . . ? C64 C63 Fe8 70.1(3) . . ? C62 C63 H63 125.6 . . ? C64 C63 H63 125.6 . . ? Fe8 C63 H63 127.1 . . ? C63 C64 C65 108.0(4) . . ? C63 C64 Fe8 69.7(3) . . ? C65 C64 Fe8 69.1(3) . . ? C63 C64 H64 126.0 . . ? C65 C64 H64 126.0 . . ? Fe8 C64 H64 126.8 . . ? C64 C65 C61 107.7(4) . . ? C64 C65 Fe8 70.5(3) . . ? C61 C65 Fe8 68.8(3) . . ? C64 C65 H65 126.1 . . ? C61 C65 H65 126.1 . . ? Fe8 C65 H65 126.2 . . ? C70 C66 C67 108.3(6) . . ? C70 C66 Fe8 69.9(3) . . ? C67 C66 Fe8 69.4(3) . . ? C70 C66 H66 125.8 . . ? C67 C66 H66 125.8 . . ? Fe8 C66 H66 126.5 . . ? C68 C67 C66 108.3(6) . . ? C68 C67 Fe8 69.9(3) . . ? C66 C67 Fe8 69.9(3) . . ? C68 C67 H67 125.9 . . ? C66 C67 H67 125.9 . . ? Fe8 C67 H67 126.0 . . ? C67 C68 C69 107.7(5) . . ? C67 C68 Fe8 69.7(3) . . ? C69 C68 Fe8 69.6(3) . . ? C67 C68 H68 126.2 . . ? C69 C68 H68 126.2 . . ? Fe8 C68 H68 126.1 . . ? C68 C69 C70 107.8(6) . . ? C68 C69 Fe8 69.6(3) . . ? C70 C69 Fe8 69.6(3) . . ? C68 C69 H69 126.1 . . ? C70 C69 H69 126.1 . . ? Fe8 C69 H69 126.3 . . ? C66 C70 C69 107.9(5) . . ? C66 C70 Fe8 70.1(4) . . ? C69 C70 Fe8 69.5(3) . . ? C66 C70 H70 126.0 . . ? C69 C70 H70 126.0 . . ? Fe8 C70 H70 126.0 . . ? C50 C71 C75 126.6(5) . . ? C50 C71 C72 125.5(5) . . ? C75 C71 C72 107.9(4) . . ? C50 C71 Fe9 127.5(3) . . ? C75 C71 Fe9 69.6(3) . . ? C72 C71 Fe9 69.0(3) . . ? C73 C72 C71 107.0(5) . . ? C73 C72 Fe9 70.1(3) . . ? C71 C72 Fe9 69.3(3) . . ? C73 C72 H72 126.5 . . ? C71 C72 H72 126.5 . . ? Fe9 C72 H72 125.7 . . ? C74 C73 C72 109.5(5) . . ? C74 C73 Fe9 70.3(3) . . ? C72 C73 Fe9 69.7(3) . . ? C74 C73 H73 125.2 . . ? C72 C73 H73 125.2 . . ? Fe9 C73 H73 126.4 . . ? C73 C74 C75 108.5(5) . . ? C73 C74 Fe9 69.8(3) . . ? C75 C74 Fe9 69.1(3) . . ? C73 C74 H74 125.8 . . ? C75 C74 H74 125.8 . . ? Fe9 C74 H74 126.9 . . ? C71 C75 C74 107.1(5) . . ? C71 C75 Fe9 69.7(3) . . ? C74 C75 Fe9 69.7(3) . . ? C71 C75 H75 126.5 . . ? C74 C75 H75 126.5 . . ? Fe9 C75 H75 125.6 . . ? C80 C76 C77 109.4(5) . . ? C80 C76 Fe9 70.2(3) . . ? C77 C76 Fe9 70.1(3) . . ? C80 C76 H76 125.3 . . ? C77 C76 H76 125.3 . . ? Fe9 C76 H76 126.0 . . ? C76 C77 C78 106.4(5) . . ? C76 C77 Fe9 69.6(3) . . ? C78 C77 Fe9 69.2(3) . . ? C76 C77 H77 126.8 . . ? C78 C77 H77 126.8 . . ? Fe9 C77 H77 125.9 . . ? C79 C78 C77 109.4(5) . . ? C79 C78 Fe9 70.2(3) . . ? C77 C78 Fe9 69.9(3) . . ? C79 C78 H78 125.3 . . ? C77 C78 H78 125.3 . . ? Fe9 C78 H78 126.3 . . ? C78 C79 C80 107.7(5) . . ? C78 C79 Fe9 70.1(3) . . ? C80 C79 Fe9 69.8(3) . . ? C78 C79 H79 126.2 . . ? C80 C79 H79 126.2 . . ? Fe9 C79 H79 125.5 . . ? C76 C80 C79 107.1(5) . . ? C76 C80 Fe9 69.6(3) . . ? C79 C80 Fe9 69.1(3) . . ? C76 C80 H80 126.4 . . ? C79 C80 H80 126.4 . . ? Fe9 C80 H80 126.4 . . ? C222 C111 Cl22 128.1(12) . . ? C111 C222 Cl11 129.5(10) . . ? C444 C333 Cl44 131.2(11) . . ? C333 C444 Cl33 128.0(12) . . ? C666 C555 Cl66 112.9(5) . . ? C555 C666 Cl55 111.8(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 Fe2 Fe3 C7 -97.8(2) . . . . ? C5 Fe2 Fe3 C7 -0.6(2) . . . . ? C3 Fe2 Fe3 C7 132.7(4) . . . . ? Te2 Fe2 Fe3 C7 176.50(15) . . . . ? Te1 Fe2 Fe3 C7 86.42(15) . . . . ? C4 Fe2 Fe3 C6 -1.2(2) . . . . ? C5 Fe2 Fe3 C6 95.9(2) . . . . ? C3 Fe2 Fe3 C6 -130.7(5) . . . . ? Te2 Fe2 Fe3 C6 -86.95(17) . . . . ? Te1 Fe2 Fe3 C6 -177.03(17) . . . . ? C4 Fe2 Fe3 C8 139.9(4) . . . . ? C5 Fe2 Fe3 C8 -123.0(4) . . . . ? C3 Fe2 Fe3 C8 10.3(6) . . . . ? Te2 Fe2 Fe3 C8 54.1(4) . . . . ? Te1 Fe2 Fe3 C8 -36.0(4) . . . . ? C4 Fe2 Fe3 Te1 175.82(15) . . . . ? C5 Fe2 Fe3 Te1 -87.04(16) . . . . ? C3 Fe2 Fe3 Te1 46.3(4) . . . . ? Te2 Fe2 Fe3 Te1 90.080(19) . . . . ? C4 Fe2 Fe3 Te2 85.74(15) . . . . ? C5 Fe2 Fe3 Te2 -177.12(16) . . . . ? C3 Fe2 Fe3 Te2 -43.8(4) . . . . ? Te1 Fe2 Fe3 Te2 -90.080(19) . . . . ? C7 Fe3 Te1 Fe2 -96.32(14) . . . . ? C6 Fe3 Te1 Fe2 7.9(5) . . . . ? C8 Fe3 Te1 Fe2 166.81(16) . . . . ? Te2 Fe3 Te1 Fe2 62.848(19) . . . . ? C7 Fe3 Te1 Fe1 169.62(14) . . . . ? C6 Fe3 Te1 Fe1 -86.2(5) . . . . ? C8 Fe3 Te1 Fe1 72.75(15) . . . . ? Te2 Fe3 Te1 Fe1 -31.212(19) . . . . ? Fe2 Fe3 Te1 Fe1 -94.06(2) . . . . ? C7 Fe3 Te1 Te2 -159.17(14) . . . . ? C6 Fe3 Te1 Te2 -55.0(5) . . . . ? C8 Fe3 Te1 Te2 103.96(15) . . . . ? Fe2 Fe3 Te1 Te2 -62.848(19) . . . . ? C4 Fe2 Te1 Fe3 -9.8(4) . . . . ? C5 Fe2 Te1 Fe3 96.36(15) . . . . ? C3 Fe2 Te1 Fe3 -165.46(15) . . . . ? Te2 Fe2 Te1 Fe3 -63.70(2) . . . . ? C4 Fe2 Te1 Fe1 85.0(4) . . . . ? C5 Fe2 Te1 Fe1 -168.87(15) . . . . ? C3 Fe2 Te1 Fe1 -70.69(15) . . . . ? Te2 Fe2 Te1 Fe1 31.069(19) . . . . ? Fe3 Fe2 Te1 Fe1 94.77(2) . . . . ? C4 Fe2 Te1 Te2 53.9(4) . . . . ? C5 Fe2 Te1 Te2 160.06(15) . . . . ? C3 Fe2 Te1 Te2 -101.76(15) . . . . ? Fe3 Fe2 Te1 Te2 63.70(2) . . . . ? C2 Fe1 Te1 Fe3 122.18(14) . . . . ? C1 Fe1 Te1 Fe3 -54.44(13) . . . . ? P2 Fe1 Te1 Fe3 61.5(2) . . . . ? P1 Fe1 Te1 Fe3 -144.30(3) . . . . ? Te2 Fe1 Te1 Fe3 30.832(18) . . . . ? C2 Fe1 Te1 Fe2 60.91(14) . . . . ? C1 Fe1 Te1 Fe2 -115.71(13) . . . . ? P2 Fe1 Te1 Fe2 0.2(2) . . . . ? P1 Fe1 Te1 Fe2 154.43(3) . . . . ? Te2 Fe1 Te1 Fe2 -30.436(18) . . . . ? C2 Fe1 Te1 Te2 91.34(14) . . . . ? C1 Fe1 Te1 Te2 -85.28(13) . . . . ? P2 Fe1 Te1 Te2 30.6(2) . . . . ? P1 Fe1 Te1 Te2 -175.14(4) . . . . ? C4 Fe2 Te2 Fe3 -97.06(14) . . . . ? C5 Fe2 Te2 Fe3 7.0(4) . . . . ? C3 Fe2 Te2 Fe3 166.19(15) . . . . ? Te1 Fe2 Te2 Fe3 62.747(19) . . . . ? C4 Fe2 Te2 Fe1 169.24(14) . . . . ? C5 Fe2 Te2 Fe1 -86.7(4) . . . . ? C3 Fe2 Te2 Fe1 72.50(15) . . . . ? Te1 Fe2 Te2 Fe1 -30.948(18) . . . . ? Fe3 Fe2 Te2 Fe1 -93.69(2) . . . . ? C4 Fe2 Te2 Te1 -159.81(14) . . . . ? C5 Fe2 Te2 Te1 -55.8(4) . . . . ? C3 Fe2 Te2 Te1 103.44(15) . . . . ? Fe3 Fe2 Te2 Te1 -62.747(19) . . . . ? C7 Fe3 Te2 Fe2 -8.1(4) . . . . ? C6 Fe3 Te2 Fe2 98.63(16) . . . . ? C8 Fe3 Te2 Fe2 -161.25(15) . . . . ? Te1 Fe3 Te2 Fe2 -63.53(2) . . . . ? C7 Fe3 Te2 Fe1 86.5(4) . . . . ? C6 Fe3 Te2 Fe1 -166.82(16) . . . . ? C8 Fe3 Te2 Fe1 -66.70(15) . . . . ? Te1 Fe3 Te2 Fe1 31.021(19) . . . . ? Fe2 Fe3 Te2 Fe1 94.55(2) . . . . ? C7 Fe3 Te2 Te1 55.4(4) . . . . ? C6 Fe3 Te2 Te1 162.15(16) . . . . ? C8 Fe3 Te2 Te1 -97.72(15) . . . . ? Fe2 Fe3 Te2 Te1 63.53(2) . . . . ? C2 Fe1 Te2 Fe2 -56.15(13) . . . . ? C1 Fe1 Te2 Fe2 124.42(13) . . . . ? P2 Fe1 Te2 Fe2 -144.51(3) . . . . ? P1 Fe1 Te2 Fe2 48.60(14) . . . . ? Te1 Fe1 Te2 Fe2 30.556(18) . . . . ? C2 Fe1 Te2 Fe3 -117.10(13) . . . . ? C1 Fe1 Te2 Fe3 63.47(13) . . . . ? P2 Fe1 Te2 Fe3 154.54(3) . . . . ? P1 Fe1 Te2 Fe3 -12.35(14) . . . . ? Te1 Fe1 Te2 Fe3 -30.396(19) . . . . ? C2 Fe1 Te2 Te1 -86.71(13) . . . . ? C1 Fe1 Te2 Te1 93.87(13) . . . . ? P2 Fe1 Te2 Te1 -175.07(4) . . . . ? P1 Fe1 Te2 Te1 18.04(13) . . . . ? Fe3 Te1 Te2 Fe2 79.14(3) . . . . ? Fe1 Te1 Te2 Fe2 -140.50(2) . . . . ? Fe2 Te1 Te2 Fe3 -79.14(3) . . . . ? Fe1 Te1 Te2 Fe3 140.35(2) . . . . ? Fe3 Te1 Te2 Fe1 -140.35(2) . . . . ? Fe2 Te1 Te2 Fe1 140.50(2) . . . . ? C2 Fe1 P1 C11 -106.0(2) . . . . ? C1 Fe1 P1 C11 74.3(2) . . . . ? P2 Fe1 P1 C11 -17.28(16) . . . . ? Te1 Fe1 P1 C11 166.91(15) . . . . ? Te2 Fe1 P1 C11 149.67(18) . . . . ? C2 Fe1 P1 C13 17.2(2) . . . . ? C1 Fe1 P1 C13 -162.4(2) . . . . ? P2 Fe1 P1 C13 105.97(17) . . . . ? Te1 Fe1 P1 C13 -69.84(17) . . . . ? Te2 Fe1 P1 C13 -87.1(2) . . . . ? C2 Fe1 P1 C9 134.8(2) . . . . ? C1 Fe1 P1 C9 -44.8(2) . . . . ? P2 Fe1 P1 C9 -136.43(17) . . . . ? Te1 Fe1 P1 C9 47.76(17) . . . . ? Te2 Fe1 P1 C9 30.5(2) . . . . ? C2 Fe1 P2 C45 167.6(2) . . . . ? C1 Fe1 P2 C45 -15.8(2) . . . . ? P1 Fe1 P2 C45 74.20(17) . . . . ? Te1 Fe1 P2 C45 -131.8(3) . . . . ? Te2 Fe1 P2 C45 -102.22(17) . . . . ? C2 Fe1 P2 C49 -69.3(2) . . . . ? C1 Fe1 P2 C49 107.3(2) . . . . ? P1 Fe1 P2 C49 -162.73(17) . . . . ? Te1 Fe1 P2 C49 -8.7(3) . . . . ? Te2 Fe1 P2 C49 20.85(17) . . . . ? C2 Fe1 P2 C47 44.7(2) . . . . ? C1 Fe1 P2 C47 -138.7(2) . . . . ? P1 Fe1 P2 C47 -48.76(16) . . . . ? Te1 Fe1 P2 C47 105.3(3) . . . . ? Te2 Fe1 P2 C47 134.83(15) . . . . ? C2 Fe1 C1 O1 136(6) . . . . ? P2 Fe1 C1 O1 47(7) . . . . ? P1 Fe1 C1 O1 -49(7) . . . . ? Te1 Fe1 C1 O1 -141(7) . . . . ? Te2 Fe1 C1 O1 146(7) . . . . ? C1 Fe1 C2 O2 -126(8) . . . . ? P2 Fe1 C2 O2 -37(9) . . . . ? P1 Fe1 C2 O2 60(9) . . . . ? Te1 Fe1 C2 O2 151(9) . . . . ? Te2 Fe1 C2 O2 -136(9) . . . . ? C4 Fe2 C3 O3 42(4) . . . . ? C5 Fe2 C3 O3 -56(4) . . . . ? Te2 Fe2 C3 O3 133(4) . . . . ? Te1 Fe2 C3 O3 -148(4) . . . . ? Fe3 Fe2 C3 O3 171(4) . . . . ? C5 Fe2 C4 O4 157(17) . . . . ? C3 Fe2 C4 O4 59(17) . . . . ? Te2 Fe2 C4 O4 -46(17) . . . . ? Te1 Fe2 C4 O4 -98(17) . . . . ? Fe3 Fe2 C4 O4 -106(17) . . . . ? C4 Fe2 C5 O5 -79(39) . . . . ? C3 Fe2 C5 O5 19(39) . . . . ? Te2 Fe2 C5 O5 179(100) . . . . ? Te1 Fe2 C5 O5 126(39) . . . . ? Fe3 Fe2 C5 O5 -175(100) . . . . ? C7 Fe3 C6 O6 -5(25) . . . . ? C8 Fe3 C6 O6 93(25) . . . . ? Te1 Fe3 C6 O6 -108(25) . . . . ? Te2 Fe3 C6 O6 -161(25) . . . . ? Fe2 Fe3 C6 O6 -101(25) . . . . ? C6 Fe3 C7 O7 142(18) . . . . ? C8 Fe3 C7 O7 42(18) . . . . ? Te1 Fe3 C7 O7 -59(18) . . . . ? Te2 Fe3 C7 O7 -112(18) . . . . ? Fe2 Fe3 C7 O7 -119(18) . . . . ? C7 Fe3 C8 O8 10(5) . . . . ? C6 Fe3 C8 O8 -87(5) . . . . ? Te1 Fe3 C8 O8 101(5) . . . . ? Te2 Fe3 C8 O8 179(100) . . . . ? Fe2 Fe3 C8 O8 132(5) . . . . ? C11 P1 C9 C10 -137(3) . . . . ? C13 P1 C9 C10 116(3) . . . . ? Fe1 P1 C9 C10 -9(3) . . . . ? P1 C9 C10 C15 131(21) . . . . ? C13 P1 C11 C12 -96(4) . . . . ? C9 P1 C11 C12 157(3) . . . . ? Fe1 P1 C11 C12 34(4) . . . . ? P1 C11 C12 C25 63(15) . . . . ? C11 P1 C13 C14 151(3) . . . . ? C9 P1 C13 C14 -102(3) . . . . ? Fe1 P1 C13 C14 20(3) . . . . ? P1 C13 C14 C35 130(13) . . . . ? C9 C10 C15 C16 -116(22) . . . . ? C9 C10 C15 C19 67(22) . . . . ? C9 C10 C15 Fe4 156(22) . . . . ? C21 Fe4 C15 C16 -82.0(3) . . . . ? C17 Fe4 C15 C16 37.4(3) . . . . ? C20 Fe4 C15 C16 -123.7(3) . . . . ? C19 Fe4 C15 C16 118.4(4) . . . . ? C22 Fe4 C15 C16 -48.8(6) . . . . ? C23 Fe4 C15 C16 165.1(6) . . . . ? C24 Fe4 C15 C16 -164.8(3) . . . . ? C18 Fe4 C15 C16 80.8(3) . . . . ? C16 Fe4 C15 C10 120.9(5) . . . . ? C21 Fe4 C15 C10 38.9(5) . . . . ? C17 Fe4 C15 C10 158.3(5) . . . . ? C20 Fe4 C15 C10 -2.8(5) . . . . ? C19 Fe4 C15 C10 -120.7(5) . . . . ? C22 Fe4 C15 C10 72.0(7) . . . . ? C23 Fe4 C15 C10 -74.1(8) . . . . ? C24 Fe4 C15 C10 -43.9(5) . . . . ? C18 Fe4 C15 C10 -158.3(5) . . . . ? C16 Fe4 C15 C19 -118.4(4) . . . . ? C21 Fe4 C15 C19 159.6(3) . . . . ? C17 Fe4 C15 C19 -81.0(3) . . . . ? C20 Fe4 C15 C19 117.9(3) . . . . ? C22 Fe4 C15 C19 -167.2(5) . . . . ? C23 Fe4 C15 C19 46.7(7) . . . . ? C24 Fe4 C15 C19 76.8(3) . . . . ? C18 Fe4 C15 C19 -37.6(3) . . . . ? C10 C15 C16 C17 -177.8(5) . . . . ? C19 C15 C16 C17 -0.6(6) . . . . ? Fe4 C15 C16 C17 -60.2(4) . . . . ? C10 C15 C16 Fe4 -117.6(5) . . . . ? C19 C15 C16 Fe4 59.7(3) . . . . ? C15 Fe4 C16 C17 118.7(4) . . . . ? C21 Fe4 C16 C17 -124.9(4) . . . . ? C20 Fe4 C16 C17 -165.9(3) . . . . ? C19 Fe4 C16 C17 80.1(3) . . . . ? C22 Fe4 C16 C17 -81.8(4) . . . . ? C23 Fe4 C16 C17 -49.3(7) . . . . ? C24 Fe4 C16 C17 162.0(7) . . . . ? C18 Fe4 C16 C17 36.8(3) . . . . ? C21 Fe4 C16 C15 116.4(3) . . . . ? C17 Fe4 C16 C15 -118.7(4) . . . . ? C20 Fe4 C16 C15 75.4(4) . . . . ? C19 Fe4 C16 C15 -38.7(3) . . . . ? C22 Fe4 C16 C15 159.4(3) . . . . ? C23 Fe4 C16 C15 -168.0(5) . . . . ? C24 Fe4 C16 C15 43.2(8) . . . . ? C18 Fe4 C16 C15 -81.9(3) . . . . ? C15 C16 C17 C18 0.1(6) . . . . ? Fe4 C16 C17 C18 -59.6(4) . . . . ? C15 C16 C17 Fe4 59.7(3) . . . . ? C15 Fe4 C17 C16 -38.4(3) . . . . ? C21 Fe4 C17 C16 74.1(4) . . . . ? C20 Fe4 C17 C16 39.2(9) . . . . ? C19 Fe4 C17 C16 -83.4(3) . . . . ? C22 Fe4 C17 C16 116.7(3) . . . . ? C23 Fe4 C17 C16 159.1(3) . . . . ? C24 Fe4 C17 C16 -165.5(6) . . . . ? C18 Fe4 C17 C16 -120.5(4) . . . . ? C16 Fe4 C17 C18 120.5(4) . . . . ? C15 Fe4 C17 C18 82.1(3) . . . . ? C21 Fe4 C17 C18 -165.4(3) . . . . ? C20 Fe4 C17 C18 159.7(7) . . . . ? C19 Fe4 C17 C18 37.1(3) . . . . ? C22 Fe4 C17 C18 -122.7(3) . . . . ? C23 Fe4 C17 C18 -80.4(4) . . . . ? C24 Fe4 C17 C18 -45.0(7) . . . . ? C16 C17 C18 C19 0.5(6) . . . . ? Fe4 C17 C18 C19 -58.5(4) . . . . ? C16 C17 C18 Fe4 59.0(4) . . . . ? C16 Fe4 C18 C17 -36.6(3) . . . . ? C15 Fe4 C18 C17 -81.0(3) . . . . ? C21 Fe4 C18 C17 42.3(8) . . . . ? C20 Fe4 C18 C17 -164.0(5) . . . . ? C19 Fe4 C18 C17 -119.9(4) . . . . ? C22 Fe4 C18 C17 76.9(4) . . . . ? C23 Fe4 C18 C17 118.6(3) . . . . ? C24 Fe4 C18 C17 161.0(3) . . . . ? C16 Fe4 C18 C19 83.3(3) . . . . ? C15 Fe4 C18 C19 38.9(3) . . . . ? C21 Fe4 C18 C19 162.2(6) . . . . ? C17 Fe4 C18 C19 119.9(4) . . . . ? C20 Fe4 C18 C19 -44.1(7) . . . . ? C22 Fe4 C18 C19 -163.2(3) . . . . ? C23 Fe4 C18 C19 -121.4(3) . . . . ? C24 Fe4 C18 C19 -79.1(4) . . . . ? C17 C18 C19 C15 -0.8(6) . . . . ? Fe4 C18 C19 C15 -59.2(3) . . . . ? C17 C18 C19 Fe4 58.5(4) . . . . ? C16 C15 C19 C18 0.8(6) . . . . ? C10 C15 C19 C18 178.1(5) . . . . ? Fe4 C15 C19 C18 60.3(4) . . . . ? C16 C15 C19 Fe4 -59.5(3) . . . . ? C10 C15 C19 Fe4 117.7(5) . . . . ? C16 Fe4 C19 C18 -80.2(3) . . . . ? C15 Fe4 C19 C18 -118.4(4) . . . . ? C21 Fe4 C19 C18 -166.6(5) . . . . ? C17 Fe4 C19 C18 -37.1(3) . . . . ? C20 Fe4 C19 C18 161.1(3) . . . . ? C22 Fe4 C19 C18 46.0(8) . . . . ? C23 Fe4 C19 C18 78.0(4) . . . . ? C24 Fe4 C19 C18 118.9(3) . . . . ? C16 Fe4 C19 C15 38.2(3) . . . . ? C21 Fe4 C19 C15 -48.2(7) . . . . ? C17 Fe4 C19 C15 81.3(3) . . . . ? C20 Fe4 C19 C15 -80.5(3) . . . . ? C22 Fe4 C19 C15 164.4(6) . . . . ? C23 Fe4 C19 C15 -163.6(3) . . . . ? C24 Fe4 C19 C15 -122.7(3) . . . . ? C18 Fe4 C19 C15 118.4(4) . . . . ? C16 Fe4 C20 C21 75.7(4) . . . . ? C15 Fe4 C20 C21 117.3(3) . . . . ? C17 Fe4 C20 C21 46.1(8) . . . . ? C19 Fe4 C20 C21 160.5(3) . . . . ? C22 Fe4 C20 C21 -38.2(3) . . . . ? C23 Fe4 C20 C21 -81.8(4) . . . . ? C24 Fe4 C20 C21 -119.3(5) . . . . ? C18 Fe4 C20 C21 -167.9(5) . . . . ? C16 Fe4 C20 C24 -165.0(3) . . . . ? C15 Fe4 C20 C24 -123.4(4) . . . . ? C21 Fe4 C20 C24 119.3(5) . . . . ? C17 Fe4 C20 C24 165.4(6) . . . . ? C19 Fe4 C20 C24 -80.2(4) . . . . ? C22 Fe4 C20 C24 81.1(4) . . . . ? C23 Fe4 C20 C24 37.5(4) . . . . ? C18 Fe4 C20 C24 -48.6(7) . . . . ? C24 C20 C21 C22 0.0(6) . . . . ? Fe4 C20 C21 C22 59.6(4) . . . . ? C24 C20 C21 Fe4 -59.5(4) . . . . ? C16 Fe4 C21 C20 -123.3(3) . . . . ? C15 Fe4 C21 C20 -80.2(4) . . . . ? C17 Fe4 C21 C20 -163.6(3) . . . . ? C19 Fe4 C21 C20 -45.2(7) . . . . ? C22 Fe4 C21 C20 119.2(5) . . . . ? C23 Fe4 C21 C20 81.2(4) . . . . ? C24 Fe4 C21 C20 37.7(3) . . . . ? C18 Fe4 C21 C20 164.1(6) . . . . ? C16 Fe4 C21 C22 117.6(4) . . . . ? C15 Fe4 C21 C22 160.6(3) . . . . ? C17 Fe4 C21 C22 77.2(4) . . . . ? C20 Fe4 C21 C22 -119.2(5) . . . . ? C19 Fe4 C21 C22 -164.4(5) . . . . ? C23 Fe4 C21 C22 -37.9(4) . . . . ? C24 Fe4 C21 C22 -81.5(4) . . . . ? C18 Fe4 C21 C22 44.9(9) . . . . ? C20 C21 C22 C23 0.1(6) . . . . ? Fe4 C21 C22 C23 59.9(4) . . . . ? C20 C21 C22 Fe4 -59.9(4) . . . . ? C16 Fe4 C22 C23 160.7(3) . . . . ? C15 Fe4 C22 C23 -164.0(5) . . . . ? C21 Fe4 C22 C23 -118.2(5) . . . . ? C17 Fe4 C22 C23 118.6(3) . . . . ? C20 Fe4 C22 C23 -80.9(4) . . . . ? C19 Fe4 C22 C23 42.5(8) . . . . ? C24 Fe4 C22 C23 -37.1(3) . . . . ? C18 Fe4 C22 C23 77.1(4) . . . . ? C16 Fe4 C22 C21 -81.1(4) . . . . ? C15 Fe4 C22 C21 -45.8(7) . . . . ? C17 Fe4 C22 C21 -123.2(4) . . . . ? C20 Fe4 C22 C21 37.3(3) . . . . ? C19 Fe4 C22 C21 160.7(6) . . . . ? C23 Fe4 C22 C21 118.2(5) . . . . ? C24 Fe4 C22 C21 81.1(4) . . . . ? C18 Fe4 C22 C21 -164.7(4) . . . . ? C21 C22 C23 C24 -0.1(6) . . . . ? Fe4 C22 C23 C24 59.3(4) . . . . ? C21 C22 C23 Fe4 -59.4(4) . . . . ? C16 Fe4 C23 C24 -165.3(5) . . . . ? C15 Fe4 C23 C24 39.9(8) . . . . ? C21 Fe4 C23 C24 -81.3(4) . . . . ? C17 Fe4 C23 C24 159.5(3) . . . . ? C20 Fe4 C23 C24 -37.8(3) . . . . ? C19 Fe4 C23 C24 75.6(4) . . . . ? C22 Fe4 C23 C24 -120.0(5) . . . . ? C18 Fe4 C23 C24 117.3(4) . . . . ? C16 Fe4 C23 C22 -45.3(7) . . . . ? C15 Fe4 C23 C22 159.9(6) . . . . ? C21 Fe4 C23 C22 38.7(4) . . . . ? C17 Fe4 C23 C22 -80.5(4) . . . . ? C20 Fe4 C23 C22 82.2(4) . . . . ? C19 Fe4 C23 C22 -164.4(3) . . . . ? C24 Fe4 C23 C22 120.0(5) . . . . ? C18 Fe4 C23 C22 -122.7(3) . . . . ? C22 C23 C24 C20 0.1(6) . . . . ? Fe4 C23 C24 C20 59.3(4) . . . . ? C22 C23 C24 Fe4 -59.1(4) . . . . ? C21 C20 C24 C23 -0.1(6) . . . . ? Fe4 C20 C24 C23 -59.5(4) . . . . ? C21 C20 C24 Fe4 59.4(4) . . . . ? C16 Fe4 C24 C23 161.4(6) . . . . ? C15 Fe4 C24 C23 -165.6(3) . . . . ? C21 Fe4 C24 C23 81.7(4) . . . . ? C17 Fe4 C24 C23 -49.1(8) . . . . ? C20 Fe4 C24 C23 119.1(5) . . . . ? C19 Fe4 C24 C23 -123.0(3) . . . . ? C22 Fe4 C24 C23 37.2(3) . . . . ? C18 Fe4 C24 C23 -81.5(4) . . . . ? C16 Fe4 C24 C20 42.3(9) . . . . ? C15 Fe4 C24 C20 75.3(4) . . . . ? C21 Fe4 C24 C20 -37.4(4) . . . . ? C17 Fe4 C24 C20 -168.2(5) . . . . ? C19 Fe4 C24 C20 117.9(4) . . . . ? C22 Fe4 C24 C20 -81.9(4) . . . . ? C23 Fe4 C24 C20 -119.1(5) . . . . ? C18 Fe4 C24 C20 159.4(3) . . . . ? C11 C12 C25 C26 114(13) . . . . ? C11 C12 C25 C29 -62(13) . . . . ? C11 C12 C25 Fe5 25(13) . . . . ? C30 Fe5 C25 C12 -1.7(4) . . . . ? C31 Fe5 C25 C12 39.5(5) . . . . ? C32 Fe5 C25 C12 70.9(6) . . . . ? C26 Fe5 C25 C12 122.9(5) . . . . ? C33 Fe5 C25 C12 -68.9(8) . . . . ? C29 Fe5 C25 C12 -118.5(5) . . . . ? C34 Fe5 C25 C12 -41.6(5) . . . . ? C27 Fe5 C25 C12 160.6(4) . . . . ? C28 Fe5 C25 C12 -156.3(4) . . . . ? C30 Fe5 C25 C26 -124.6(3) . . . . ? C31 Fe5 C25 C26 -83.5(3) . . . . ? C32 Fe5 C25 C26 -52.0(6) . . . . ? C33 Fe5 C25 C26 168.1(6) . . . . ? C29 Fe5 C25 C26 118.5(4) . . . . ? C34 Fe5 C25 C26 -164.6(3) . . . . ? C27 Fe5 C25 C26 37.7(3) . . . . ? C28 Fe5 C25 C26 80.8(3) . . . . ? C30 Fe5 C25 C29 116.9(3) . . . . ? C31 Fe5 C25 C29 158.0(3) . . . . ? C32 Fe5 C25 C29 -170.5(4) . . . . ? C26 Fe5 C25 C29 -118.5(4) . . . . ? C33 Fe5 C25 C29 49.6(8) . . . . ? C34 Fe5 C25 C29 76.9(3) . . . . ? C27 Fe5 C25 C29 -80.8(3) . . . . ? C28 Fe5 C25 C29 -37.7(3) . . . . ? C12 C25 C26 C27 -176.2(4) . . . . ? C29 C25 C26 C27 0.2(5) . . . . ? Fe5 C25 C26 C27 -59.5(3) . . . . ? C12 C25 C26 Fe5 -116.7(4) . . . . ? C29 C25 C26 Fe5 59.8(3) . . . . ? C25 Fe5 C26 C27 118.9(4) . . . . ? C30 Fe5 C26 C27 -166.9(3) . . . . ? C31 Fe5 C26 C27 -126.4(3) . . . . ? C32 Fe5 C26 C27 -83.9(4) . . . . ? C33 Fe5 C26 C27 -52.5(6) . . . . ? C29 Fe5 C26 C27 80.2(3) . . . . ? C34 Fe5 C26 C27 164.8(7) . . . . ? C28 Fe5 C26 C27 36.9(3) . . . . ? C30 Fe5 C26 C25 74.2(4) . . . . ? C31 Fe5 C26 C25 114.7(3) . . . . ? C32 Fe5 C26 C25 157.3(3) . . . . ? C33 Fe5 C26 C25 -171.4(5) . . . . ? C29 Fe5 C26 C25 -38.7(3) . . . . ? C34 Fe5 C26 C25 45.9(8) . . . . ? C27 Fe5 C26 C25 -118.9(4) . . . . ? C28 Fe5 C26 C25 -82.0(3) . . . . ? C25 C26 C27 C28 -0.6(5) . . . . ? Fe5 C26 C27 C28 -59.5(3) . . . . ? C25 C26 C27 Fe5 58.9(3) . . . . ? C25 Fe5 C27 C28 81.5(3) . . . . ? C30 Fe5 C27 C28 158.4(7) . . . . ? C31 Fe5 C27 C28 -166.9(3) . . . . ? C32 Fe5 C27 C28 -125.0(3) . . . . ? C26 Fe5 C27 C28 119.9(4) . . . . ? C33 Fe5 C27 C28 -82.8(4) . . . . ? C29 Fe5 C27 C28 36.4(3) . . . . ? C34 Fe5 C27 C28 -48.9(6) . . . . ? C25 Fe5 C27 C26 -38.3(3) . . . . ? C30 Fe5 C27 C26 38.5(8) . . . . ? C31 Fe5 C27 C26 73.2(4) . . . . ? C32 Fe5 C27 C26 115.1(3) . . . . ? C33 Fe5 C27 C26 157.3(3) . . . . ? C29 Fe5 C27 C26 -83.5(3) . . . . ? C34 Fe5 C27 C26 -168.8(5) . . . . ? C28 Fe5 C27 C26 -119.9(4) . . . . ? C26 C27 C28 C29 0.7(6) . . . . ? Fe5 C27 C28 C29 -58.3(3) . . . . ? C26 C27 C28 Fe5 59.0(3) . . . . ? C25 Fe5 C28 C27 -82.1(3) . . . . ? C30 Fe5 C28 C27 -164.6(5) . . . . ? C31 Fe5 C28 C27 40.3(9) . . . . ? C32 Fe5 C28 C27 75.1(4) . . . . ? C26 Fe5 C28 C27 -37.5(3) . . . . ? C33 Fe5 C28 C27 116.5(3) . . . . ? C29 Fe5 C28 C27 -121.4(4) . . . . ? C34 Fe5 C28 C27 158.8(3) . . . . ? C25 Fe5 C28 C29 39.2(3) . . . . ? C30 Fe5 C28 C29 -43.2(6) . . . . ? C31 Fe5 C28 C29 161.7(7) . . . . ? C32 Fe5 C28 C29 -163.5(3) . . . . ? C26 Fe5 C28 C29 83.9(3) . . . . ? C33 Fe5 C28 C29 -122.2(3) . . . . ? C34 Fe5 C28 C29 -79.8(3) . . . . ? C27 Fe5 C28 C29 121.4(4) . . . . ? C27 C28 C29 C25 -0.6(5) . . . . ? Fe5 C28 C29 C25 -58.9(3) . . . . ? C27 C28 C29 Fe5 58.3(3) . . . . ? C12 C25 C29 C28 176.8(4) . . . . ? C26 C25 C29 C28 0.2(5) . . . . ? Fe5 C25 C29 C28 60.0(3) . . . . ? C12 C25 C29 Fe5 116.8(4) . . . . ? C26 C25 C29 Fe5 -59.8(3) . . . . ? C25 Fe5 C29 C28 -118.1(4) . . . . ? C30 Fe5 C29 C28 160.9(3) . . . . ? C31 Fe5 C29 C28 -168.0(5) . . . . ? C32 Fe5 C29 C28 48.6(8) . . . . ? C26 Fe5 C29 C28 -79.8(3) . . . . ? C33 Fe5 C29 C28 78.2(4) . . . . ? C34 Fe5 C29 C28 118.6(3) . . . . ? C27 Fe5 C29 C28 -36.2(3) . . . . ? C30 Fe5 C29 C25 -81.0(3) . . . . ? C31 Fe5 C29 C25 -49.9(6) . . . . ? C32 Fe5 C29 C25 166.7(6) . . . . ? C26 Fe5 C29 C25 38.3(3) . . . . ? C33 Fe5 C29 C25 -163.7(3) . . . . ? C34 Fe5 C29 C25 -123.3(3) . . . . ? C27 Fe5 C29 C25 81.9(3) . . . . ? C28 Fe5 C29 C25 118.1(4) . . . . ? C25 Fe5 C30 C31 116.5(4) . . . . ? C32 Fe5 C30 C31 -37.7(3) . . . . ? C26 Fe5 C30 C31 75.0(4) . . . . ? C33 Fe5 C30 C31 -80.9(4) . . . . ? C29 Fe5 C30 C31 159.9(3) . . . . ? C34 Fe5 C30 C31 -117.8(5) . . . . ? C27 Fe5 C30 C31 45.4(9) . . . . ? C28 Fe5 C30 C31 -169.4(5) . . . . ? C25 Fe5 C30 C34 -125.7(3) . . . . ? C31 Fe5 C30 C34 117.8(5) . . . . ? C32 Fe5 C30 C34 80.1(4) . . . . ? C26 Fe5 C30 C34 -167.2(3) . . . . ? C33 Fe5 C30 C34 36.9(3) . . . . ? C29 Fe5 C30 C34 -82.3(4) . . . . ? C27 Fe5 C30 C34 163.2(6) . . . . ? C28 Fe5 C30 C34 -51.6(7) . . . . ? C34 C30 C31 C32 -1.5(6) . . . . ? Fe5 C30 C31 C32 59.4(4) . . . . ? C34 C30 C31 Fe5 -60.9(4) . . . . ? C25 Fe5 C31 C30 -80.2(4) . . . . ? C32 Fe5 C31 C30 119.6(5) . . . . ? C26 Fe5 C31 C30 -123.7(3) . . . . ? C33 Fe5 C31 C30 81.8(4) . . . . ? C29 Fe5 C31 C30 -44.3(6) . . . . ? C34 Fe5 C31 C30 38.4(3) . . . . ? C27 Fe5 C31 C30 -164.6(3) . . . . ? C28 Fe5 C31 C30 164.2(7) . . . . ? C25 Fe5 C31 C32 160.2(3) . . . . ? C30 Fe5 C31 C32 -119.6(5) . . . . ? C26 Fe5 C31 C32 116.7(3) . . . . ? C33 Fe5 C31 C32 -37.8(3) . . . . ? C29 Fe5 C31 C32 -163.9(4) . . . . ? C34 Fe5 C31 C32 -81.2(3) . . . . ? C27 Fe5 C31 C32 75.8(4) . . . . ? C28 Fe5 C31 C32 44.6(9) . . . . ? C30 C31 C32 C33 0.8(6) . . . . ? Fe5 C31 C32 C33 60.3(4) . . . . ? C30 C31 C32 Fe5 -59.5(4) . . . . ? C25 Fe5 C32 C33 -162.4(4) . . . . ? C30 Fe5 C32 C33 -81.1(4) . . . . ? C31 Fe5 C32 C33 -118.1(5) . . . . ? C26 Fe5 C32 C33 160.4(3) . . . . ? C29 Fe5 C32 C33 38.9(8) . . . . ? C34 Fe5 C32 C33 -37.4(3) . . . . ? C27 Fe5 C32 C33 117.2(3) . . . . ? C28 Fe5 C32 C33 76.1(4) . . . . ? C25 Fe5 C32 C31 -44.3(6) . . . . ? C30 Fe5 C32 C31 37.0(3) . . . . ? C26 Fe5 C32 C31 -81.5(4) . . . . ? C33 Fe5 C32 C31 118.1(5) . . . . ? C29 Fe5 C32 C31 157.0(6) . . . . ? C34 Fe5 C32 C31 80.7(4) . . . . ? C27 Fe5 C32 C31 -124.7(3) . . . . ? C28 Fe5 C32 C31 -165.8(3) . . . . ? C31 C32 C33 C34 0.2(6) . . . . ? Fe5 C32 C33 C34 60.1(4) . . . . ? C31 C32 C33 Fe5 -59.8(4) . . . . ? C25 Fe5 C33 C34 35.8(8) . . . . ? C30 Fe5 C33 C34 -37.3(4) . . . . ? C31 Fe5 C33 C34 -80.5(4) . . . . ? C32 Fe5 C33 C34 -119.0(5) . . . . ? C26 Fe5 C33 C34 -163.3(5) . . . . ? C29 Fe5 C33 C34 74.4(4) . . . . ? C27 Fe5 C33 C34 159.2(3) . . . . ? C28 Fe5 C33 C34 116.6(4) . . . . ? C25 Fe5 C33 C32 154.9(6) . . . . ? C30 Fe5 C33 C32 81.8(4) . . . . ? C31 Fe5 C33 C32 38.5(4) . . . . ? C26 Fe5 C33 C32 -44.3(7) . . . . ? C29 Fe5 C33 C32 -166.5(3) . . . . ? C34 Fe5 C33 C32 119.0(5) . . . . ? C27 Fe5 C33 C32 -81.7(4) . . . . ? C28 Fe5 C33 C32 -124.3(3) . . . . ? C32 C33 C34 C30 -1.2(6) . . . . ? Fe5 C33 C34 C30 58.7(3) . . . . ? C32 C33 C34 Fe5 -59.9(4) . . . . ? C31 C30 C34 C33 1.6(6) . . . . ? Fe5 C30 C34 C33 -59.1(4) . . . . ? C31 C30 C34 Fe5 60.8(3) . . . . ? C25 Fe5 C34 C33 -167.6(3) . . . . ? C30 Fe5 C34 C33 119.9(5) . . . . ? C31 Fe5 C34 C33 81.9(4) . . . . ? C32 Fe5 C34 C33 37.5(4) . . . . ? C26 Fe5 C34 C33 156.9(6) . . . . ? C29 Fe5 C34 C33 -124.5(3) . . . . ? C27 Fe5 C34 C33 -47.8(7) . . . . ? C28 Fe5 C34 C33 -82.6(4) . . . . ? C25 Fe5 C34 C30 72.5(4) . . . . ? C31 Fe5 C34 C30 -38.0(4) . . . . ? C32 Fe5 C34 C30 -82.4(4) . . . . ? C26 Fe5 C34 C30 37.0(8) . . . . ? C33 Fe5 C34 C30 -119.9(5) . . . . ? C29 Fe5 C34 C30 115.6(4) . . . . ? C27 Fe5 C34 C30 -167.7(5) . . . . ? C28 Fe5 C34 C30 157.5(3) . . . . ? C13 C14 C35 C39 154(14) . . . . ? C13 C14 C35 C36 -28(14) . . . . ? C13 C14 C35 Fe6 -116(14) . . . . ? C38 Fe6 C35 C39 -37.1(4) . . . . ? C36 Fe6 C35 C39 -118.5(5) . . . . ? C42 Fe6 C35 C39 -160.1(7) . . . . ? C43 Fe6 C35 C39 46.0(6) . . . . ? C41 Fe6 C35 C39 165.0(4) . . . . ? C37 Fe6 C35 C39 -80.3(4) . . . . ? C40 Fe6 C35 C39 123.9(4) . . . . ? C44 Fe6 C35 C39 81.9(4) . . . . ? C38 Fe6 C35 C14 -159.6(5) . . . . ? C36 Fe6 C35 C14 119.0(6) . . . . ? C42 Fe6 C35 C14 77.4(9) . . . . ? C43 Fe6 C35 C14 -76.6(7) . . . . ? C41 Fe6 C35 C14 42.5(6) . . . . ? C39 Fe6 C35 C14 -122.5(6) . . . . ? C37 Fe6 C35 C14 157.2(5) . . . . ? C40 Fe6 C35 C14 1.4(5) . . . . ? C44 Fe6 C35 C14 -40.6(6) . . . . ? C38 Fe6 C35 C36 81.4(4) . . . . ? C42 Fe6 C35 C36 -41.6(9) . . . . ? C43 Fe6 C35 C36 164.5(5) . . . . ? C41 Fe6 C35 C36 -76.5(4) . . . . ? C39 Fe6 C35 C36 118.5(5) . . . . ? C37 Fe6 C35 C36 38.2(4) . . . . ? C40 Fe6 C35 C36 -117.6(4) . . . . ? C44 Fe6 C35 C36 -159.6(4) . . . . ? C39 C35 C36 C37 -0.4(6) . . . . ? C14 C35 C36 C37 -178.4(5) . . . . ? Fe6 C35 C36 C37 -59.9(4) . . . . ? C39 C35 C36 Fe6 59.5(4) . . . . ? C14 C35 C36 Fe6 -118.5(5) . . . . ? C38 Fe6 C36 C37 36.5(4) . . . . ? C42 Fe6 C36 C37 -74.7(5) . . . . ? C35 Fe6 C36 C37 118.4(5) . . . . ? C43 Fe6 C36 C37 -40.8(10) . . . . ? C41 Fe6 C36 C37 -117.0(4) . . . . ? C39 Fe6 C36 C37 80.2(4) . . . . ? C40 Fe6 C36 C37 -159.6(4) . . . . ? C44 Fe6 C36 C37 166.3(6) . . . . ? C38 Fe6 C36 C35 -81.8(4) . . . . ? C42 Fe6 C36 C35 166.9(3) . . . . ? C43 Fe6 C36 C35 -159.2(7) . . . . ? C41 Fe6 C36 C35 124.6(3) . . . . ? C39 Fe6 C36 C35 -38.2(3) . . . . ? C37 Fe6 C36 C35 -118.4(5) . . . . ? C40 Fe6 C36 C35 82.0(4) . . . . ? C44 Fe6 C36 C35 48.0(8) . . . . ? C35 C36 C37 C38 1.3(7) . . . . ? Fe6 C36 C37 C38 -58.3(4) . . . . ? C35 C36 C37 Fe6 59.5(4) . . . . ? C36 Fe6 C37 C38 120.6(5) . . . . ? C42 Fe6 C37 C38 -114.8(4) . . . . ? C35 Fe6 C37 C38 81.9(4) . . . . ? C43 Fe6 C37 C38 -73.9(4) . . . . ? C41 Fe6 C37 C38 -156.9(3) . . . . ? C39 Fe6 C37 C38 37.6(3) . . . . ? C40 Fe6 C37 C38 170.1(5) . . . . ? C44 Fe6 C37 C38 -41.9(9) . . . . ? C38 Fe6 C37 C36 -120.6(5) . . . . ? C42 Fe6 C37 C36 124.6(4) . . . . ? C35 Fe6 C37 C36 -38.7(4) . . . . ? C43 Fe6 C37 C36 165.5(4) . . . . ? C41 Fe6 C37 C36 82.5(4) . . . . ? C39 Fe6 C37 C36 -83.0(4) . . . . ? C40 Fe6 C37 C36 49.5(8) . . . . ? C44 Fe6 C37 C36 -162.5(7) . . . . ? C36 C37 C38 C39 -1.7(7) . . . . ? Fe6 C37 C38 C39 -59.7(4) . . . . ? C36 C37 C38 Fe6 58.0(4) . . . . ? C36 Fe6 C38 C37 -37.3(3) . . . . ? C42 Fe6 C38 C37 82.4(4) . . . . ? C35 Fe6 C38 C37 -82.1(4) . . . . ? C43 Fe6 C38 C37 123.8(3) . . . . ? C41 Fe6 C38 C37 52.3(7) . . . . ? C39 Fe6 C38 C37 -119.6(5) . . . . ? C40 Fe6 C38 C37 -167.5(7) . . . . ? C44 Fe6 C38 C37 165.0(3) . . . . ? C36 Fe6 C38 C39 82.3(4) . . . . ? C42 Fe6 C38 C39 -158.0(3) . . . . ? C35 Fe6 C38 C39 37.5(3) . . . . ? C43 Fe6 C38 C39 -116.6(4) . . . . ? C41 Fe6 C38 C39 171.9(5) . . . . ? C37 Fe6 C38 C39 119.6(5) . . . . ? C40 Fe6 C38 C39 -47.9(9) . . . . ? C44 Fe6 C38 C39 -75.4(4) . . . . ? C37 C38 C39 C35 1.4(7) . . . . ? Fe6 C38 C39 C35 -58.4(4) . . . . ? C37 C38 C39 Fe6 59.9(4) . . . . ? C14 C35 C39 C38 177.3(5) . . . . ? C36 C35 C39 C38 -0.6(6) . . . . ? Fe6 C35 C39 C38 58.5(4) . . . . ? C14 C35 C39 Fe6 118.8(5) . . . . ? C36 C35 C39 Fe6 -59.1(4) . . . . ? C36 Fe6 C39 C38 -81.4(4) . . . . ? C42 Fe6 C39 C38 47.6(7) . . . . ? C35 Fe6 C39 C38 -120.1(5) . . . . ? C43 Fe6 C39 C38 80.3(4) . . . . ? C41 Fe6 C39 C38 -167.8(8) . . . . ? C37 Fe6 C39 C38 -37.2(4) . . . . ? C40 Fe6 C39 C38 163.5(4) . . . . ? C44 Fe6 C39 C38 123.7(4) . . . . ? C38 Fe6 C39 C35 120.1(5) . . . . ? C36 Fe6 C39 C35 38.6(3) . . . . ? C42 Fe6 C39 C35 167.7(5) . . . . ? C43 Fe6 C39 C35 -159.6(3) . . . . ? C41 Fe6 C39 C35 -47.7(10) . . . . ? C37 Fe6 C39 C35 82.9(3) . . . . ? C40 Fe6 C39 C35 -76.4(4) . . . . ? C44 Fe6 C39 C35 -116.3(3) . . . . ? C38 Fe6 C40 C44 -36.3(9) . . . . ? C36 Fe6 C40 C44 -159.2(3) . . . . ? C42 Fe6 C40 C44 81.6(4) . . . . ? C35 Fe6 C40 C44 -115.3(4) . . . . ? C43 Fe6 C40 C44 38.3(3) . . . . ? C41 Fe6 C40 C44 119.1(5) . . . . ? C39 Fe6 C40 C44 -72.9(4) . . . . ? C37 Fe6 C40 C44 164.7(5) . . . . ? C38 Fe6 C40 C41 -155.3(7) . . . . ? C36 Fe6 C40 C41 81.7(4) . . . . ? C42 Fe6 C40 C41 -37.5(4) . . . . ? C35 Fe6 C40 C41 125.6(4) . . . . ? C43 Fe6 C40 C41 -80.8(4) . . . . ? C39 Fe6 C40 C41 168.0(3) . . . . ? C37 Fe6 C40 C41 45.6(7) . . . . ? C44 Fe6 C40 C41 -119.1(5) . . . . ? C44 C40 C41 C42 -0.8(7) . . . . ? Fe6 C40 C41 C42 58.9(4) . . . . ? C44 C40 C41 Fe6 -59.8(4) . . . . ? C38 Fe6 C41 C40 162.2(6) . . . . ? C36 Fe6 C41 C40 -117.4(4) . . . . ? C42 Fe6 C41 C40 119.8(5) . . . . ? C35 Fe6 C41 C40 -74.3(4) . . . . ? C43 Fe6 C41 C40 82.1(4) . . . . ? C39 Fe6 C41 C40 -36.9(11) . . . . ? C37 Fe6 C41 C40 -160.9(3) . . . . ? C44 Fe6 C41 C40 37.3(3) . . . . ? C38 Fe6 C41 C42 42.4(8) . . . . ? C36 Fe6 C41 C42 122.8(4) . . . . ? C35 Fe6 C41 C42 165.9(3) . . . . ? C43 Fe6 C41 C42 -37.7(3) . . . . ? C39 Fe6 C41 C42 -156.8(8) . . . . ? C37 Fe6 C41 C42 79.2(4) . . . . ? C40 Fe6 C41 C42 -119.8(5) . . . . ? C44 Fe6 C41 C42 -82.5(4) . . . . ? C40 C41 C42 C43 0.6(7) . . . . ? Fe6 C41 C42 C43 60.2(4) . . . . ? C40 C41 C42 Fe6 -59.6(4) . . . . ? C38 Fe6 C42 C43 80.4(4) . . . . ? C36 Fe6 C42 C43 164.0(3) . . . . ? C35 Fe6 C42 C43 -163.3(7) . . . . ? C41 Fe6 C42 C43 -118.6(5) . . . . ? C39 Fe6 C42 C43 47.0(7) . . . . ? C37 Fe6 C42 C43 122.4(4) . . . . ? C40 Fe6 C42 C43 -81.5(4) . . . . ? C44 Fe6 C42 C43 -38.5(4) . . . . ? C38 Fe6 C42 C41 -161.1(4) . . . . ? C36 Fe6 C42 C41 -77.4(4) . . . . ? C35 Fe6 C42 C41 -44.7(9) . . . . ? C43 Fe6 C42 C41 118.6(5) . . . . ? C39 Fe6 C42 C41 165.6(5) . . . . ? C37 Fe6 C42 C41 -119.0(4) . . . . ? C40 Fe6 C42 C41 37.1(4) . . . . ? C44 Fe6 C42 C41 80.1(4) . . . . ? C41 C42 C43 C44 -0.2(7) . . . . ? Fe6 C42 C43 C44 59.8(4) . . . . ? C41 C42 C43 Fe6 -60.1(4) . . . . ? C38 Fe6 C43 C42 -116.2(4) . . . . ? C36 Fe6 C43 C42 -44.9(10) . . . . ? C35 Fe6 C43 C42 169.1(5) . . . . ? C41 Fe6 C43 C42 38.2(4) . . . . ? C39 Fe6 C43 C42 -158.1(3) . . . . ? C37 Fe6 C43 C42 -76.0(4) . . . . ? C40 Fe6 C43 C42 81.9(4) . . . . ? C44 Fe6 C43 C42 118.8(5) . . . . ? C38 Fe6 C43 C44 125.0(4) . . . . ? C36 Fe6 C43 C44 -163.7(8) . . . . ? C42 Fe6 C43 C44 -118.8(5) . . . . ? C35 Fe6 C43 C44 50.3(7) . . . . ? C41 Fe6 C43 C44 -80.6(4) . . . . ? C39 Fe6 C43 C44 83.1(4) . . . . ? C37 Fe6 C43 C44 165.2(4) . . . . ? C40 Fe6 C43 C44 -36.9(4) . . . . ? C41 C40 C44 C43 0.7(6) . . . . ? Fe6 C40 C44 C43 -58.6(4) . . . . ? C41 C40 C44 Fe6 59.3(4) . . . . ? C42 C43 C44 C40 -0.3(7) . . . . ? Fe6 C43 C44 C40 59.4(4) . . . . ? C42 C43 C44 Fe6 -59.7(4) . . . . ? C38 Fe6 C44 C40 167.1(3) . . . . ? C36 Fe6 C44 C40 48.0(8) . . . . ? C42 Fe6 C44 C40 -81.9(4) . . . . ? C35 Fe6 C44 C40 82.8(4) . . . . ? C43 Fe6 C44 C40 -119.3(5) . . . . ? C41 Fe6 C44 C40 -37.8(4) . . . . ? C39 Fe6 C44 C40 125.8(4) . . . . ? C37 Fe6 C44 C40 -161.2(7) . . . . ? C38 Fe6 C44 C43 -73.6(4) . . . . ? C36 Fe6 C44 C43 167.3(6) . . . . ? C42 Fe6 C44 C43 37.4(4) . . . . ? C35 Fe6 C44 C43 -157.9(4) . . . . ? C41 Fe6 C44 C43 81.5(4) . . . . ? C39 Fe6 C44 C43 -114.9(4) . . . . ? C37 Fe6 C44 C43 -41.9(10) . . . . ? C40 Fe6 C44 C43 119.3(5) . . . . ? C49 P2 C45 C46 -133.6(19) . . . . ? C47 P2 C45 C46 121.7(19) . . . . ? Fe1 P2 C45 C46 -6(2) . . . . ? P2 C45 C46 C51 116(12) . . . . ? C45 P2 C47 C48 162.7(15) . . . . ? C49 P2 C47 C48 54.2(16) . . . . ? Fe1 P2 C47 C48 -67.8(16) . . . . ? P2 C47 C48 C61 -64(32) . . . . ? C45 P2 C49 C50 158(3) . . . . ? C47 P2 C49 C50 -93(3) . . . . ? Fe1 P2 C49 C50 29(3) . . . . ? P2 C49 C50 C71 -135(7) . . . . ? C45 C46 C51 C55 127(13) . . . . ? C45 C46 C51 C52 -54(13) . . . . ? C45 C46 C51 Fe7 -143(12) . . . . ? C56 Fe7 C51 C55 78.1(4) . . . . ? C54 Fe7 C51 C55 -38.3(4) . . . . ? C58 Fe7 C51 C55 -161.1(6) . . . . ? C53 Fe7 C51 C55 -81.0(4) . . . . ? C52 Fe7 C51 C55 -118.7(4) . . . . ? C57 Fe7 C51 C55 41.1(7) . . . . ? C60 Fe7 C51 C55 120.9(3) . . . . ? C59 Fe7 C51 C55 162.4(3) . . . . ? C56 Fe7 C51 C46 -43.9(5) . . . . ? C55 Fe7 C51 C46 -122.0(6) . . . . ? C54 Fe7 C51 C46 -160.2(5) . . . . ? C58 Fe7 C51 C46 76.9(8) . . . . ? C53 Fe7 C51 C46 157.0(5) . . . . ? C52 Fe7 C51 C46 119.3(6) . . . . ? C57 Fe7 C51 C46 -80.8(7) . . . . ? C60 Fe7 C51 C46 -1.1(5) . . . . ? C59 Fe7 C51 C46 40.4(5) . . . . ? C56 Fe7 C51 C52 -163.2(3) . . . . ? C55 Fe7 C51 C52 118.7(4) . . . . ? C54 Fe7 C51 C52 80.5(4) . . . . ? C58 Fe7 C51 C52 -42.4(7) . . . . ? C53 Fe7 C51 C52 37.7(3) . . . . ? C57 Fe7 C51 C52 159.9(5) . . . . ? C60 Fe7 C51 C52 -120.3(3) . . . . ? C59 Fe7 C51 C52 -78.9(4) . . . . ? C55 C51 C52 C53 -0.7(6) . . . . ? C46 C51 C52 C53 179.8(4) . . . . ? Fe7 C51 C52 C53 -59.9(4) . . . . ? C55 C51 C52 Fe7 59.2(3) . . . . ? C46 C51 C52 Fe7 -120.3(5) . . . . ? C56 Fe7 C52 C53 162.3(6) . . . . ? C55 Fe7 C52 C53 80.4(4) . . . . ? C51 Fe7 C52 C53 118.4(5) . . . . ? C54 Fe7 C52 C53 36.3(3) . . . . ? C58 Fe7 C52 C53 -76.4(4) . . . . ? C57 Fe7 C52 C53 -39.8(8) . . . . ? C60 Fe7 C52 C53 -161.3(3) . . . . ? C59 Fe7 C52 C53 -119.4(3) . . . . ? C56 Fe7 C52 C51 43.9(8) . . . . ? C55 Fe7 C52 C51 -38.0(3) . . . . ? C54 Fe7 C52 C51 -82.1(3) . . . . ? C58 Fe7 C52 C51 165.2(3) . . . . ? C53 Fe7 C52 C51 -118.4(5) . . . . ? C57 Fe7 C52 C51 -158.1(5) . . . . ? C60 Fe7 C52 C51 80.4(3) . . . . ? C59 Fe7 C52 C51 122.2(3) . . . . ? C51 C52 C53 C54 0.5(6) . . . . ? Fe7 C52 C53 C54 -59.1(4) . . . . ? C51 C52 C53 Fe7 59.6(3) . . . . ? C56 Fe7 C53 C54 -42.3(7) . . . . ? C55 Fe7 C53 C54 37.9(3) . . . . ? C51 Fe7 C53 C54 82.1(3) . . . . ? C58 Fe7 C53 C54 -116.7(3) . . . . ? C52 Fe7 C53 C54 120.7(4) . . . . ? C57 Fe7 C53 C54 -75.0(4) . . . . ? C60 Fe7 C53 C54 169.5(5) . . . . ? C59 Fe7 C53 C54 -158.7(3) . . . . ? C56 Fe7 C53 C52 -163.0(5) . . . . ? C55 Fe7 C53 C52 -82.8(3) . . . . ? C51 Fe7 C53 C52 -38.6(3) . . . . ? C54 Fe7 C53 C52 -120.7(4) . . . . ? C58 Fe7 C53 C52 122.6(3) . . . . ? C57 Fe7 C53 C52 164.3(3) . . . . ? C60 Fe7 C53 C52 48.8(7) . . . . ? C59 Fe7 C53 C52 80.6(4) . . . . ? C52 C53 C54 C55 0.0(7) . . . . ? Fe7 C53 C54 C55 -59.0(4) . . . . ? C52 C53 C54 Fe7 59.0(4) . . . . ? C56 Fe7 C54 C53 163.0(3) . . . . ? C55 Fe7 C54 C53 -119.6(5) . . . . ? C51 Fe7 C54 C53 -81.3(4) . . . . ? C58 Fe7 C54 C53 81.0(4) . . . . ? C52 Fe7 C54 C53 -36.8(3) . . . . ? C57 Fe7 C54 C53 122.0(3) . . . . ? C60 Fe7 C54 C53 -169.0(5) . . . . ? C59 Fe7 C54 C53 51.1(8) . . . . ? C56 Fe7 C54 C55 -77.5(4) . . . . ? C51 Fe7 C54 C55 38.3(4) . . . . ? C58 Fe7 C54 C55 -159.4(3) . . . . ? C53 Fe7 C54 C55 119.6(5) . . . . ? C52 Fe7 C54 C55 82.8(4) . . . . ? C57 Fe7 C54 C55 -118.4(4) . . . . ? C60 Fe7 C54 C55 -49.4(8) . . . . ? C59 Fe7 C54 C55 170.7(5) . . . . ? C53 C54 C55 C51 -0.4(6) . . . . ? Fe7 C54 C55 C51 -60.1(4) . . . . ? C53 C54 C55 Fe7 59.7(4) . . . . ? C46 C51 C55 C54 -179.8(5) . . . . ? C52 C51 C55 C54 0.7(6) . . . . ? Fe7 C51 C55 C54 60.1(4) . . . . ? C46 C51 C55 Fe7 120.1(5) . . . . ? C52 C51 C55 Fe7 -59.4(3) . . . . ? C56 Fe7 C55 C54 121.2(4) . . . . ? C51 Fe7 C55 C54 -118.3(5) . . . . ? C58 Fe7 C55 C54 47.5(7) . . . . ? C53 Fe7 C55 C54 -36.7(4) . . . . ? C52 Fe7 C55 C54 -80.1(4) . . . . ? C57 Fe7 C55 C54 78.9(4) . . . . ? C60 Fe7 C55 C54 162.0(4) . . . . ? C59 Fe7 C55 C54 -168.7(6) . . . . ? C56 Fe7 C55 C51 -120.5(3) . . . . ? C54 Fe7 C55 C51 118.3(5) . . . . ? C58 Fe7 C55 C51 165.8(5) . . . . ? C53 Fe7 C55 C51 81.6(4) . . . . ? C52 Fe7 C55 C51 38.2(3) . . . . ? C57 Fe7 C55 C51 -162.8(3) . . . . ? C60 Fe7 C55 C51 -79.8(4) . . . . ? C59 Fe7 C55 C51 -50.4(9) . . . . ? C55 Fe7 C56 C60 124.0(3) . . . . ? C51 Fe7 C56 C60 82.0(3) . . . . ? C54 Fe7 C56 C60 165.9(3) . . . . ? C58 Fe7 C56 C60 -81.2(3) . . . . ? C53 Fe7 C56 C60 -163.3(5) . . . . ? C52 Fe7 C56 C60 49.2(7) . . . . ? C57 Fe7 C56 C60 -118.9(4) . . . . ? C59 Fe7 C56 C60 -37.0(3) . . . . ? C55 Fe7 C56 C57 -117.1(3) . . . . ? C51 Fe7 C56 C57 -159.1(3) . . . . ? C54 Fe7 C56 C57 -75.2(4) . . . . ? C58 Fe7 C56 C57 37.7(3) . . . . ? C53 Fe7 C56 C57 -44.4(7) . . . . ? C52 Fe7 C56 C57 168.1(6) . . . . ? C60 Fe7 C56 C57 118.9(4) . . . . ? C59 Fe7 C56 C57 81.9(3) . . . . ? C60 C56 C57 C58 0.8(6) . . . . ? Fe7 C56 C57 C58 -59.7(4) . . . . ? C60 C56 C57 Fe7 60.5(4) . . . . ? C56 Fe7 C57 C58 118.6(5) . . . . ? C55 Fe7 C57 C58 -160.6(3) . . . . ? C51 Fe7 C57 C58 169.4(5) . . . . ? C54 Fe7 C57 C58 -118.8(3) . . . . ? C53 Fe7 C57 C58 -79.0(4) . . . . ? C52 Fe7 C57 C58 -49.8(7) . . . . ? C60 Fe7 C57 C58 80.9(3) . . . . ? C59 Fe7 C57 C58 37.9(3) . . . . ? C55 Fe7 C57 C56 80.8(4) . . . . ? C51 Fe7 C57 C56 50.9(7) . . . . ? C54 Fe7 C57 C56 122.6(3) . . . . ? C58 Fe7 C57 C56 -118.6(5) . . . . ? C53 Fe7 C57 C56 162.4(3) . . . . ? C52 Fe7 C57 C56 -168.3(6) . . . . ? C60 Fe7 C57 C56 -37.7(3) . . . . ? C59 Fe7 C57 C56 -80.6(3) . . . . ? C56 C57 C58 C59 -0.7(6) . . . . ? Fe7 C57 C58 C59 -59.9(3) . . . . ? C56 C57 C58 Fe7 59.2(4) . . . . ? C56 Fe7 C58 C57 -38.2(3) . . . . ? C55 Fe7 C58 C57 44.1(7) . . . . ? C51 Fe7 C58 C57 -166.8(6) . . . . ? C54 Fe7 C58 C57 78.2(4) . . . . ? C53 Fe7 C58 C57 119.5(3) . . . . ? C52 Fe7 C58 C57 160.7(3) . . . . ? C60 Fe7 C58 C57 -81.9(3) . . . . ? C59 Fe7 C58 C57 -119.1(4) . . . . ? C56 Fe7 C58 C59 80.9(3) . . . . ? C55 Fe7 C58 C59 163.2(5) . . . . ? C51 Fe7 C58 C59 -47.8(7) . . . . ? C54 Fe7 C58 C59 -162.8(3) . . . . ? C53 Fe7 C58 C59 -121.4(3) . . . . ? C52 Fe7 C58 C59 -80.2(4) . . . . ? C57 Fe7 C58 C59 119.1(4) . . . . ? C60 Fe7 C58 C59 37.1(3) . . . . ? C57 C58 C59 C60 0.3(6) . . . . ? Fe7 C58 C59 C60 -59.5(3) . . . . ? C57 C58 C59 Fe7 59.8(4) . . . . ? C56 Fe7 C59 C60 37.5(3) . . . . ? C55 Fe7 C59 C60 -39.1(8) . . . . ? C51 Fe7 C59 C60 -77.4(4) . . . . ? C54 Fe7 C59 C60 160.3(6) . . . . ? C58 Fe7 C59 C60 119.1(4) . . . . ? C53 Fe7 C59 C60 -163.1(3) . . . . ? C52 Fe7 C59 C60 -120.7(3) . . . . ? C57 Fe7 C59 C60 81.6(3) . . . . ? C56 Fe7 C59 C58 -81.5(3) . . . . ? C55 Fe7 C59 C58 -158.2(7) . . . . ? C51 Fe7 C59 C58 163.5(3) . . . . ? C54 Fe7 C59 C58 41.2(7) . . . . ? C53 Fe7 C59 C58 77.8(4) . . . . ? C52 Fe7 C59 C58 120.3(3) . . . . ? C57 Fe7 C59 C58 -37.4(3) . . . . ? C60 Fe7 C59 C58 -119.1(4) . . . . ? C58 C59 C60 C56 0.1(6) . . . . ? Fe7 C59 C60 C56 -59.0(4) . . . . ? C58 C59 C60 Fe7 59.1(3) . . . . ? C57 C56 C60 C59 -0.6(6) . . . . ? Fe7 C56 C60 C59 59.8(3) . . . . ? C57 C56 C60 Fe7 -60.3(4) . . . . ? C56 Fe7 C60 C59 -119.5(4) . . . . ? C55 Fe7 C60 C59 165.8(3) . . . . ? C51 Fe7 C60 C59 122.7(3) . . . . ? C54 Fe7 C60 C59 -157.0(6) . . . . ? C58 Fe7 C60 C59 -38.1(3) . . . . ? C53 Fe7 C60 C59 43.2(7) . . . . ? C52 Fe7 C60 C59 79.3(3) . . . . ? C57 Fe7 C60 C59 -81.6(3) . . . . ? C55 Fe7 C60 C56 -74.7(3) . . . . ? C51 Fe7 C60 C56 -117.8(3) . . . . ? C54 Fe7 C60 C56 -37.5(7) . . . . ? C58 Fe7 C60 C56 81.5(3) . . . . ? C53 Fe7 C60 C56 162.7(5) . . . . ? C52 Fe7 C60 C56 -161.2(3) . . . . ? C57 Fe7 C60 C56 38.0(3) . . . . ? C59 Fe7 C60 C56 119.5(4) . . . . ? C47 C48 C61 C62 133(31) . . . . ? C47 C48 C61 C65 -40(31) . . . . ? C47 C48 C61 Fe8 47(31) . . . . ? C65 Fe8 C61 C62 118.6(4) . . . . ? C67 Fe8 C61 C62 -46.3(8) . . . . ? C68 Fe8 C61 C62 167.7(5) . . . . ? C69 Fe8 C61 C62 -160.3(3) . . . . ? C70 Fe8 C61 C62 -118.2(3) . . . . ? C66 Fe8 C61 C62 -77.5(4) . . . . ? C63 Fe8 C61 C62 37.7(3) . . . . ? C64 Fe8 C61 C62 81.0(3) . . . . ? C62 Fe8 C61 C48 120.9(5) . . . . ? C65 Fe8 C61 C48 -120.5(5) . . . . ? C67 Fe8 C61 C48 74.6(8) . . . . ? C68 Fe8 C61 C48 -71.5(7) . . . . ? C69 Fe8 C61 C48 -39.4(5) . . . . ? C70 Fe8 C61 C48 2.7(4) . . . . ? C66 Fe8 C61 C48 43.4(5) . . . . ? C63 Fe8 C61 C48 158.6(4) . . . . ? C64 Fe8 C61 C48 -158.1(4) . . . . ? C62 Fe8 C61 C65 -118.6(4) . . . . ? C67 Fe8 C61 C65 -164.8(7) . . . . ? C68 Fe8 C61 C65 49.1(7) . . . . ? C69 Fe8 C61 C65 81.1(3) . . . . ? C70 Fe8 C61 C65 123.2(3) . . . . ? C66 Fe8 C61 C65 163.9(4) . . . . ? C63 Fe8 C61 C65 -80.9(3) . . . . ? C64 Fe8 C61 C65 -37.5(3) . . . . ? C48 C61 C62 C63 -175.1(5) . . . . ? C65 C61 C62 C63 -0.9(5) . . . . ? Fe8 C61 C62 C63 -60.7(4) . . . . ? C48 C61 C62 Fe8 -114.5(5) . . . . ? C65 C61 C62 Fe8 59.8(3) . . . . ? C61 Fe8 C62 C63 118.7(4) . . . . ? C65 Fe8 C62 C63 80.3(3) . . . . ? C67 Fe8 C62 C63 -78.8(4) . . . . ? C68 Fe8 C62 C63 -48.0(8) . . . . ? C69 Fe8 C62 C63 166.9(6) . . . . ? C70 Fe8 C62 C63 -161.5(4) . . . . ? C66 Fe8 C62 C63 -120.3(4) . . . . ? C64 Fe8 C62 C63 36.7(3) . . . . ? C65 Fe8 C62 C61 -38.4(3) . . . . ? C67 Fe8 C62 C61 162.5(3) . . . . ? C68 Fe8 C62 C61 -166.7(6) . . . . ? C69 Fe8 C62 C61 48.2(7) . . . . ? C70 Fe8 C62 C61 79.8(4) . . . . ? C66 Fe8 C62 C61 121.0(3) . . . . ? C63 Fe8 C62 C61 -118.7(4) . . . . ? C64 Fe8 C62 C61 -81.9(3) . . . . ? C61 C62 C63 C64 1.0(6) . . . . ? Fe8 C62 C63 C64 -58.8(4) . . . . ? C61 C62 C63 Fe8 59.8(3) . . . . ? C61 Fe8 C63 C62 -38.4(3) . . . . ? C65 Fe8 C63 C62 -83.1(3) . . . . ? C67 Fe8 C63 C62 120.2(3) . . . . ? C68 Fe8 C63 C62 161.9(3) . . . . ? C69 Fe8 C63 C62 -164.3(7) . . . . ? C70 Fe8 C63 C62 43.5(7) . . . . ? C66 Fe8 C63 C62 77.6(4) . . . . ? C64 Fe8 C63 C62 -120.5(4) . . . . ? C62 Fe8 C63 C64 120.5(4) . . . . ? C61 Fe8 C63 C64 82.1(3) . . . . ? C65 Fe8 C63 C64 37.4(3) . . . . ? C67 Fe8 C63 C64 -119.2(3) . . . . ? C68 Fe8 C63 C64 -77.6(4) . . . . ? C69 Fe8 C63 C64 -43.8(9) . . . . ? C70 Fe8 C63 C64 164.0(5) . . . . ? C66 Fe8 C63 C64 -161.9(3) . . . . ? C62 C63 C64 C65 -0.6(6) . . . . ? Fe8 C63 C64 C65 -58.6(3) . . . . ? C62 C63 C64 Fe8 58.0(4) . . . . ? C62 Fe8 C64 C63 -36.9(3) . . . . ? C61 Fe8 C64 C63 -81.3(3) . . . . ? C65 Fe8 C64 C63 -119.7(4) . . . . ? C67 Fe8 C64 C63 79.5(4) . . . . ? C68 Fe8 C64 C63 121.8(3) . . . . ? C69 Fe8 C64 C63 164.1(3) . . . . ? C70 Fe8 C64 C63 -160.2(6) . . . . ? C66 Fe8 C64 C63 44.2(7) . . . . ? C62 Fe8 C64 C65 82.7(3) . . . . ? C61 Fe8 C64 C65 38.3(3) . . . . ? C67 Fe8 C64 C65 -160.8(3) . . . . ? C68 Fe8 C64 C65 -118.5(3) . . . . ? C69 Fe8 C64 C65 -76.2(4) . . . . ? C70 Fe8 C64 C65 -40.6(7) . . . . ? C66 Fe8 C64 C65 163.8(5) . . . . ? C63 Fe8 C64 C65 119.7(4) . . . . ? C63 C64 C65 C61 0.1(6) . . . . ? Fe8 C64 C65 C61 -58.9(3) . . . . ? C63 C64 C65 Fe8 59.0(4) . . . . ? C62 C61 C65 C64 0.5(5) . . . . ? C48 C61 C65 C64 174.8(4) . . . . ? Fe8 C61 C65 C64 60.0(3) . . . . ? C62 C61 C65 Fe8 -59.5(3) . . . . ? C48 C61 C65 Fe8 114.8(5) . . . . ? C62 Fe8 C65 C64 -80.8(3) . . . . ? C61 Fe8 C65 C64 -119.0(4) . . . . ? C67 Fe8 C65 C64 47.1(8) . . . . ? C68 Fe8 C65 C64 80.5(4) . . . . ? C69 Fe8 C65 C64 123.1(3) . . . . ? C70 Fe8 C65 C64 165.3(3) . . . . ? C66 Fe8 C65 C64 -162.0(7) . . . . ? C63 Fe8 C65 C64 -37.2(3) . . . . ? C62 Fe8 C65 C61 38.2(3) . . . . ? C67 Fe8 C65 C61 166.1(6) . . . . ? C68 Fe8 C65 C61 -160.5(3) . . . . ? C69 Fe8 C65 C61 -117.9(3) . . . . ? C70 Fe8 C65 C61 -75.7(3) . . . . ? C66 Fe8 C65 C61 -43.0(8) . . . . ? C63 Fe8 C65 C61 81.8(3) . . . . ? C64 Fe8 C65 C61 119.0(4) . . . . ? C62 Fe8 C66 C70 -118.5(3) . . . . ? C61 Fe8 C66 C70 -76.4(4) . . . . ? C65 Fe8 C66 C70 -44.0(8) . . . . ? C67 Fe8 C66 C70 119.7(6) . . . . ? C68 Fe8 C66 C70 82.3(4) . . . . ? C69 Fe8 C66 C70 38.1(3) . . . . ? C63 Fe8 C66 C70 -159.9(3) . . . . ? C64 Fe8 C66 C70 168.1(5) . . . . ? C62 Fe8 C66 C67 121.8(4) . . . . ? C61 Fe8 C66 C67 164.0(4) . . . . ? C65 Fe8 C66 C67 -163.6(6) . . . . ? C68 Fe8 C66 C67 -37.4(4) . . . . ? C69 Fe8 C66 C67 -81.5(4) . . . . ? C70 Fe8 C66 C67 -119.7(6) . . . . ? C63 Fe8 C66 C67 80.5(5) . . . . ? C64 Fe8 C66 C67 48.4(8) . . . . ? C70 C66 C67 C68 0.3(7) . . . . ? Fe8 C66 C67 C68 59.6(4) . . . . ? C70 C66 C67 Fe8 -59.2(4) . . . . ? C62 Fe8 C67 C68 164.1(3) . . . . ? C61 Fe8 C67 C68 -161.2(6) . . . . ? C65 Fe8 C67 C68 45.9(8) . . . . ? C69 Fe8 C67 C68 -38.1(4) . . . . ? C70 Fe8 C67 C68 -82.3(4) . . . . ? C66 Fe8 C67 C68 -119.4(6) . . . . ? C63 Fe8 C67 C68 122.1(4) . . . . ? C64 Fe8 C67 C68 80.2(4) . . . . ? C62 Fe8 C67 C66 -76.5(5) . . . . ? C61 Fe8 C67 C66 -41.9(9) . . . . ? C65 Fe8 C67 C66 165.3(6) . . . . ? C68 Fe8 C67 C66 119.4(6) . . . . ? C69 Fe8 C67 C66 81.3(5) . . . . ? C70 Fe8 C67 C66 37.0(4) . . . . ? C63 Fe8 C67 C66 -118.5(4) . . . . ? C64 Fe8 C67 C66 -160.4(4) . . . . ? C66 C67 C68 C69 0.0(7) . . . . ? Fe8 C67 C68 C69 59.5(4) . . . . ? C66 C67 C68 Fe8 -59.5(4) . . . . ? C62 Fe8 C68 C67 -41.5(8) . . . . ? C61 Fe8 C68 C67 162.5(5) . . . . ? C65 Fe8 C68 C67 -161.2(3) . . . . ? C69 Fe8 C68 C67 118.9(5) . . . . ? C70 Fe8 C68 C67 80.9(4) . . . . ? C66 Fe8 C68 C67 37.8(4) . . . . ? C63 Fe8 C68 C67 -77.2(4) . . . . ? C64 Fe8 C68 C67 -118.8(4) . . . . ? C62 Fe8 C68 C69 -160.3(6) . . . . ? C61 Fe8 C68 C69 43.7(7) . . . . ? C65 Fe8 C68 C69 79.9(4) . . . . ? C67 Fe8 C68 C69 -118.9(5) . . . . ? C70 Fe8 C68 C69 -37.9(4) . . . . ? C66 Fe8 C68 C69 -81.1(4) . . . . ? C63 Fe8 C68 C69 164.0(4) . . . . ? C64 Fe8 C68 C69 122.3(4) . . . . ? C67 C68 C69 C70 -0.3(6) . . . . ? Fe8 C68 C69 C70 59.3(4) . . . . ? C67 C68 C69 Fe8 -59.6(4) . . . . ? C62 Fe8 C69 C68 162.4(5) . . . . ? C61 Fe8 C69 C68 -162.4(3) . . . . ? C65 Fe8 C69 C68 -119.0(4) . . . . ? C67 Fe8 C69 C68 37.7(4) . . . . ? C70 Fe8 C69 C68 119.1(6) . . . . ? C66 Fe8 C69 C68 81.7(4) . . . . ? C63 Fe8 C69 C68 -44.6(10) . . . . ? C64 Fe8 C69 C68 -77.6(4) . . . . ? C62 Fe8 C69 C70 43.4(8) . . . . ? C61 Fe8 C69 C70 78.6(4) . . . . ? C65 Fe8 C69 C70 121.9(4) . . . . ? C67 Fe8 C69 C70 -81.4(4) . . . . ? C68 Fe8 C69 C70 -119.1(6) . . . . ? C66 Fe8 C69 C70 -37.3(4) . . . . ? C63 Fe8 C69 C70 -163.7(7) . . . . ? C64 Fe8 C69 C70 163.4(4) . . . . ? C67 C66 C70 C69 -0.5(7) . . . . ? Fe8 C66 C70 C69 -59.4(4) . . . . ? C67 C66 C70 Fe8 58.9(4) . . . . ? C68 C69 C70 C66 0.5(6) . . . . ? Fe8 C69 C70 C66 59.8(4) . . . . ? C68 C69 C70 Fe8 -59.3(4) . . . . ? C62 Fe8 C70 C66 78.9(4) . . . . ? C61 Fe8 C70 C66 121.5(3) . . . . ? C65 Fe8 C70 C66 163.4(3) . . . . ? C67 Fe8 C70 C66 -37.7(4) . . . . ? C68 Fe8 C70 C66 -81.2(4) . . . . ? C69 Fe8 C70 C66 -119.0(5) . . . . ? C63 Fe8 C70 C66 47.6(7) . . . . ? C64 Fe8 C70 C66 -165.9(5) . . . . ? C62 Fe8 C70 C69 -162.0(4) . . . . ? C61 Fe8 C70 C69 -119.5(4) . . . . ? C65 Fe8 C70 C69 -77.6(4) . . . . ? C67 Fe8 C70 C69 81.4(4) . . . . ? C68 Fe8 C70 C69 37.8(4) . . . . ? C66 Fe8 C70 C69 119.0(5) . . . . ? C63 Fe8 C70 C69 166.6(5) . . . . ? C64 Fe8 C70 C69 -46.9(8) . . . . ? C49 C50 C71 C75 59(8) . . . . ? C49 C50 C71 C72 -120(8) . . . . ? C49 C50 C71 Fe9 150(8) . . . . ? C78 Fe9 C71 C50 77.8(8) . . . . ? C79 Fe9 C71 C50 -77.6(7) . . . . ? C76 Fe9 C71 C50 1.3(5) . . . . ? C72 Fe9 C71 C50 119.2(6) . . . . ? C77 Fe9 C71 C50 43.4(5) . . . . ? C80 Fe9 C71 C50 -41.2(5) . . . . ? C75 Fe9 C71 C50 -121.1(6) . . . . ? C73 Fe9 C71 C50 157.1(5) . . . . ? C74 Fe9 C71 C50 -159.8(5) . . . . ? C78 Fe9 C71 C75 -161.0(6) . . . . ? C79 Fe9 C71 C75 43.5(7) . . . . ? C76 Fe9 C71 C75 122.5(3) . . . . ? C72 Fe9 C71 C75 -119.6(4) . . . . ? C77 Fe9 C71 C75 164.5(3) . . . . ? C80 Fe9 C71 C75 79.9(4) . . . . ? C73 Fe9 C71 C75 -81.8(3) . . . . ? C74 Fe9 C71 C75 -38.7(3) . . . . ? C78 Fe9 C71 C72 -41.4(8) . . . . ? C79 Fe9 C71 C72 163.2(5) . . . . ? C76 Fe9 C71 C72 -117.9(3) . . . . ? C77 Fe9 C71 C72 -75.9(4) . . . . ? C80 Fe9 C71 C72 -160.4(3) . . . . ? C75 Fe9 C71 C72 119.6(4) . . . . ? C73 Fe9 C71 C72 37.8(3) . . . . ? C74 Fe9 C71 C72 80.9(3) . . . . ? C50 C71 C72 C73 178.0(5) . . . . ? C75 C71 C72 C73 -1.4(6) . . . . ? Fe9 C71 C72 C73 -60.2(4) . . . . ? C50 C71 C72 Fe9 -121.8(5) . . . . ? C75 C71 C72 Fe9 58.9(4) . . . . ? C78 Fe9 C72 C73 -76.4(4) . . . . ? C79 Fe9 C72 C73 -44.2(8) . . . . ? C76 Fe9 C72 C73 -159.6(4) . . . . ? C77 Fe9 C72 C73 -118.3(4) . . . . ? C80 Fe9 C72 C73 168.0(6) . . . . ? C75 Fe9 C72 C73 80.8(4) . . . . ? C71 Fe9 C72 C73 118.0(5) . . . . ? C74 Fe9 C72 C73 36.5(4) . . . . ? C78 Fe9 C72 C71 165.6(3) . . . . ? C79 Fe9 C72 C71 -162.3(6) . . . . ? C76 Fe9 C72 C71 82.4(4) . . . . ? C77 Fe9 C72 C71 123.7(3) . . . . ? C80 Fe9 C72 C71 50.0(8) . . . . ? C75 Fe9 C72 C71 -37.2(3) . . . . ? C73 Fe9 C72 C71 -118.0(5) . . . . ? C74 Fe9 C72 C71 -81.5(3) . . . . ? C71 C72 C73 C74 0.6(6) . . . . ? Fe9 C72 C73 C74 -59.1(4) . . . . ? C71 C72 C73 Fe9 59.7(4) . . . . ? C78 Fe9 C73 C74 -117.3(3) . . . . ? C79 Fe9 C73 C74 -76.7(4) . . . . ? C76 Fe9 C73 C74 169.9(5) . . . . ? C72 Fe9 C73 C74 120.8(5) . . . . ? C77 Fe9 C73 C74 -159.7(3) . . . . ? C80 Fe9 C73 C74 -45.9(8) . . . . ? C75 Fe9 C73 C74 37.7(3) . . . . ? C71 Fe9 C73 C74 81.6(3) . . . . ? C78 Fe9 C73 C72 122.0(4) . . . . ? C79 Fe9 C73 C72 162.5(3) . . . . ? C76 Fe9 C73 C72 49.1(7) . . . . ? C77 Fe9 C73 C72 79.5(4) . . . . ? C80 Fe9 C73 C72 -166.7(6) . . . . ? C75 Fe9 C73 C72 -83.1(4) . . . . ? C71 Fe9 C73 C72 -39.2(3) . . . . ? C74 Fe9 C73 C72 -120.8(5) . . . . ? C72 C73 C74 C75 0.4(7) . . . . ? Fe9 C73 C74 C75 -58.4(4) . . . . ? C72 C73 C74 Fe9 58.8(4) . . . . ? C78 Fe9 C74 C73 80.2(4) . . . . ? C79 Fe9 C74 C73 121.3(3) . . . . ? C76 Fe9 C74 C73 -167.1(6) . . . . ? C72 Fe9 C74 C73 -36.8(3) . . . . ? C77 Fe9 C74 C73 46.2(7) . . . . ? C80 Fe9 C74 C73 163.0(3) . . . . ? C75 Fe9 C74 C73 -120.1(5) . . . . ? C71 Fe9 C74 C73 -81.9(3) . . . . ? C78 Fe9 C74 C75 -159.7(3) . . . . ? C79 Fe9 C74 C75 -118.5(3) . . . . ? C76 Fe9 C74 C75 -47.0(8) . . . . ? C72 Fe9 C74 C75 83.4(3) . . . . ? C77 Fe9 C74 C75 166.4(5) . . . . ? C80 Fe9 C74 C75 -76.9(4) . . . . ? C71 Fe9 C74 C75 38.3(3) . . . . ? C73 Fe9 C74 C75 120.1(5) . . . . ? C50 C71 C75 C74 -177.8(5) . . . . ? C72 C71 C75 C74 1.6(6) . . . . ? Fe9 C71 C75 C74 60.0(4) . . . . ? C50 C71 C75 Fe9 122.2(5) . . . . ? C72 C71 C75 Fe9 -58.5(4) . . . . ? C73 C74 C75 C71 -1.2(6) . . . . ? Fe9 C74 C75 C71 -60.1(4) . . . . ? C73 C74 C75 Fe9 58.8(4) . . . . ? C78 Fe9 C75 C71 165.5(5) . . . . ? C79 Fe9 C75 C71 -162.1(3) . . . . ? C76 Fe9 C75 C71 -77.9(4) . . . . ? C72 Fe9 C75 C71 38.2(3) . . . . ? C77 Fe9 C75 C71 -44.1(9) . . . . ? C80 Fe9 C75 C71 -119.0(3) . . . . ? C73 Fe9 C75 C71 81.4(3) . . . . ? C74 Fe9 C75 C71 118.0(5) . . . . ? C78 Fe9 C75 C74 47.5(7) . . . . ? C79 Fe9 C75 C74 79.9(4) . . . . ? C76 Fe9 C75 C74 164.1(3) . . . . ? C72 Fe9 C75 C74 -79.8(4) . . . . ? C77 Fe9 C75 C74 -162.1(7) . . . . ? C80 Fe9 C75 C74 123.0(3) . . . . ? C71 Fe9 C75 C74 -118.0(5) . . . . ? C73 Fe9 C75 C74 -36.6(3) . . . . ? C78 Fe9 C76 C80 81.5(4) . . . . ? C79 Fe9 C76 C80 38.5(3) . . . . ? C72 Fe9 C76 C80 -162.1(3) . . . . ? C77 Fe9 C76 C80 120.3(5) . . . . ? C75 Fe9 C76 C80 -75.4(4) . . . . ? C71 Fe9 C76 C80 -117.8(3) . . . . ? C73 Fe9 C76 C80 162.4(5) . . . . ? C74 Fe9 C76 C80 -39.2(8) . . . . ? C78 Fe9 C76 C77 -38.9(3) . . . . ? C79 Fe9 C76 C77 -81.9(4) . . . . ? C72 Fe9 C76 C77 77.5(4) . . . . ? C80 Fe9 C76 C77 -120.3(5) . . . . ? C75 Fe9 C76 C77 164.3(3) . . . . ? C71 Fe9 C76 C77 121.8(3) . . . . ? C73 Fe9 C76 C77 42.1(7) . . . . ? C74 Fe9 C76 C77 -159.5(6) . . . . ? C80 C76 C77 C78 0.4(7) . . . . ? Fe9 C76 C77 C78 59.8(4) . . . . ? C80 C76 C77 Fe9 -59.4(4) . . . . ? C78 Fe9 C77 C76 117.6(5) . . . . ? C79 Fe9 C77 C76 81.3(4) . . . . ? C72 Fe9 C77 C76 -120.6(3) . . . . ? C80 Fe9 C77 C76 36.9(3) . . . . ? C75 Fe9 C77 C76 -44.5(9) . . . . ? C71 Fe9 C77 C76 -78.2(4) . . . . ? C73 Fe9 C77 C76 -162.3(3) . . . . ? C74 Fe9 C77 C76 164.9(5) . . . . ? C79 Fe9 C77 C78 -36.3(3) . . . . ? C76 Fe9 C77 C78 -117.6(5) . . . . ? C72 Fe9 C77 C78 121.8(4) . . . . ? C80 Fe9 C77 C78 -80.7(4) . . . . ? C75 Fe9 C77 C78 -162.2(7) . . . . ? C71 Fe9 C77 C78 164.2(3) . . . . ? C73 Fe9 C77 C78 80.1(4) . . . . ? C74 Fe9 C77 C78 47.3(7) . . . . ? C76 C77 C78 C79 -0.8(7) . . . . ? Fe9 C77 C78 C79 59.2(4) . . . . ? C76 C77 C78 Fe9 -60.0(4) . . . . ? C76 Fe9 C78 C79 -82.3(4) . . . . ? C72 Fe9 C78 C79 162.5(3) . . . . ? C77 Fe9 C78 C79 -120.5(5) . . . . ? C80 Fe9 C78 C79 -38.7(3) . . . . ? C75 Fe9 C78 C79 45.7(7) . . . . ? C71 Fe9 C78 C79 -165.7(6) . . . . ? C73 Fe9 C78 C79 121.4(4) . . . . ? C74 Fe9 C78 C79 80.0(4) . . . . ? C79 Fe9 C78 C77 120.5(5) . . . . ? C76 Fe9 C78 C77 38.3(4) . . . . ? C72 Fe9 C78 C77 -77.0(4) . . . . ? C80 Fe9 C78 C77 81.9(4) . . . . ? C75 Fe9 C78 C77 166.3(5) . . . . ? C71 Fe9 C78 C77 -45.1(8) . . . . ? C73 Fe9 C78 C77 -118.1(4) . . . . ? C74 Fe9 C78 C77 -159.5(4) . . . . ? C77 C78 C79 C80 0.9(7) . . . . ? Fe9 C78 C79 C80 59.9(4) . . . . ? C77 C78 C79 Fe9 -59.0(4) . . . . ? C76 Fe9 C79 C78 80.9(4) . . . . ? C72 Fe9 C79 C78 -44.0(8) . . . . ? C77 Fe9 C79 C78 37.4(3) . . . . ? C80 Fe9 C79 C78 118.5(5) . . . . ? C75 Fe9 C79 C78 -160.1(3) . . . . ? C71 Fe9 C79 C78 168.2(5) . . . . ? C73 Fe9 C79 C78 -76.6(4) . . . . ? C74 Fe9 C79 C78 -117.4(4) . . . . ? C78 Fe9 C79 C80 -118.5(5) . . . . ? C76 Fe9 C79 C80 -37.6(3) . . . . ? C72 Fe9 C79 C80 -162.5(6) . . . . ? C77 Fe9 C79 C80 -81.1(4) . . . . ? C75 Fe9 C79 C80 81.5(4) . . . . ? C71 Fe9 C79 C80 49.7(7) . . . . ? C73 Fe9 C79 C80 165.0(4) . . . . ? C74 Fe9 C79 C80 124.2(4) . . . . ? C77 C76 C80 C79 0.2(6) . . . . ? Fe9 C76 C80 C79 -59.1(4) . . . . ? C77 C76 C80 Fe9 59.3(4) . . . . ? C78 C79 C80 C76 -0.7(6) . . . . ? Fe9 C79 C80 C76 59.5(4) . . . . ? C78 C79 C80 Fe9 -60.2(4) . . . . ? C78 Fe9 C80 C76 -81.2(4) . . . . ? C79 Fe9 C80 C76 -118.6(5) . . . . ? C72 Fe9 C80 C76 44.4(8) . . . . ? C77 Fe9 C80 C76 -36.9(3) . . . . ? C75 Fe9 C80 C76 123.9(3) . . . . ? C71 Fe9 C80 C76 81.5(4) . . . . ? C73 Fe9 C80 C76 -159.4(7) . . . . ? C74 Fe9 C80 C76 166.3(3) . . . . ? C78 Fe9 C80 C79 37.4(3) . . . . ? C76 Fe9 C80 C79 118.6(5) . . . . ? C72 Fe9 C80 C79 162.9(6) . . . . ? C77 Fe9 C80 C79 81.7(4) . . . . ? C75 Fe9 C80 C79 -117.5(3) . . . . ? C71 Fe9 C80 C79 -159.9(3) . . . . ? C73 Fe9 C80 C79 -40.8(9) . . . . ? C74 Fe9 C80 C79 -75.1(4) . . . . ? Cl22 C111 C222 Cl11 -153.5(11) . . . . ? Cl44 C333 C444 Cl33 9(4) . . . . ? Cl66 C555 C666 Cl55 67.4(7) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.093 _refine_diff_density_min -0.964 _refine_diff_density_rms 0.103 _database_code_depnum_ccdc_archive 'CCDC 923065' ####################################################################### # # 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_pm249 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H30 Fe3 O7 P2 Te2' _chemical_formula_weight 1287.48 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' Te Te -0.5308 1.6751 '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 13.2129(4) _cell_length_b 13.5675(5) _cell_length_c 16.7696(4) _cell_angle_alpha 69.220(3) _cell_angle_beta 79.805(2) _cell_angle_gamma 67.923(3) _cell_volume 2601.28(14) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 11233 _cell_measurement_theta_min 3.2354 _cell_measurement_theta_max 32.6951 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.644 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1256 _exptl_absorpt_coefficient_mu 2.037 _exptl_absorpt_correction_T_min 0.5530 _exptl_absorpt_correction_T_max 0.6744 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) 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 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _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 24206 _diffrn_reflns_av_R_equivalents 0.0553 _diffrn_reflns_av_sigmaI/netI 0.0895 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 30.00 _reflns_number_total 14070 _reflns_number_gt 9215 _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^)+(0.2000P)^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 14070 _refine_ls_number_parameters 622 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.1484 _refine_ls_R_factor_gt 0.0816 _refine_ls_wR_factor_ref 0.3300 _refine_ls_wR_factor_gt 0.2286 _refine_ls_goodness_of_fit_ref 1.215 _refine_ls_restrained_S_all 1.215 _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 Te1 Te 0.66502(5) 0.31754(5) 0.82803(3) 0.02507(19) Uani 1 1 d . . . Te2 Te 0.59494(4) 0.52858(5) 0.90714(3) 0.02365(18) Uani 1 1 d . . . Fe1 Fe 0.72702(10) 0.33152(11) 0.95615(7) 0.0223(3) Uani 1 1 d . . . Fe2 Fe 0.74443(10) 0.47250(12) 0.79542(8) 0.0252(3) Uani 1 1 d . . . Fe3 Fe 0.52901(10) 0.51432(12) 0.78095(8) 0.0260(3) Uani 1 1 d . . . P1 P 0.86460(16) 0.17539(19) 0.96695(12) 0.0190(5) Uani 1 1 d . . . P2 P 0.52241(18) 0.5081(2) 0.65248(14) 0.0260(5) Uani 1 1 d . . . O1 O 0.6003(6) 0.2090(7) 1.0835(5) 0.041(2) Uani 1 1 d . . . O2 O 0.8265(8) 0.3743(8) 1.0775(6) 0.052(2) Uani 1 1 d . . . O3 O 0.9232(7) 0.4713(8) 0.8748(5) 0.046(2) Uani 1 1 d . . . O4 O 0.8885(8) 0.3796(11) 0.6673(6) 0.073(3) Uani 1 1 d . . . O5 O 0.6846(7) 0.7060(8) 0.6846(6) 0.060(3) Uani 1 1 d . . . O6 O 0.4023(8) 0.7545(7) 0.7234(6) 0.060(3) Uani 1 1 d . . . O7 O 0.3434(7) 0.4436(9) 0.8631(6) 0.055(3) Uani 1 1 d . . . C1 C 0.6464(7) 0.2588(8) 1.0329(6) 0.031(2) Uani 1 1 d . . . C2 C 0.7869(9) 0.3612(9) 1.0293(6) 0.035(2) Uani 1 1 d . . . C3 C 0.8529(8) 0.4679(10) 0.8475(6) 0.037(3) Uani 1 1 d . . . C4 C 0.8311(9) 0.4148(9) 0.7183(7) 0.035(2) Uani 1 1 d . . . C5 C 0.7016(8) 0.6118(9) 0.7282(6) 0.033(2) Uani 1 1 d . . . C6 C 0.4537(8) 0.6598(9) 0.7459(7) 0.037(2) Uani 1 1 d . . . C7 C 0.4156(8) 0.4718(9) 0.8298(7) 0.035(2) Uani 1 1 d . . . C8 C 0.8356(6) 0.0727(8) 0.9461(5) 0.0209(18) Uani 1 1 d . . . C9 C 0.8047(7) 0.0030(9) 0.9385(5) 0.027(2) Uani 1 1 d . . . C10 C 0.7679(10) -0.0812(11) 0.9351(7) 0.042(3) Uani 1 1 d . . . C11 C 0.8470(16) -0.1850(13) 0.9312(9) 0.063(4) Uani 1 1 d . . . H11 H 0.9229 -0.1975 0.9298 0.076 Uiso 1 1 calc R . . C12 C 0.811(3) -0.267(2) 0.9293(14) 0.123(8) Uani 1 1 d U . . H12 H 0.8602 -0.3360 0.9226 0.148 Uiso 1 1 calc R . . C13 C 0.684(3) -0.241(3) 0.9389(16) 0.139(10) Uani 1 1 d U . . H13 H 0.6547 -0.2981 0.9458 0.167 Uiso 1 1 calc R . . C15 C 0.6579(14) -0.0614(19) 0.9376(11) 0.081(6) Uani 1 1 d . . . H15 H 0.6076 0.0094 0.9398 0.097 Uiso 1 1 calc R . . C16 C 0.9056(7) 0.1085(8) 1.0724(5) 0.0241(19) Uani 1 1 d . . . C17 C 0.9276(7) 0.0754(8) 1.1459(5) 0.0218(18) Uani 1 1 d . . . C18 C 0.9566(7) 0.0356(9) 1.2326(5) 0.0260(19) Uani 1 1 d . . . C19 C 1.0213(8) -0.0745(9) 1.2692(6) 0.029(2) Uani 1 1 d . . . H19 H 1.0478 -0.1241 1.2361 0.035 Uiso 1 1 calc R . . C20 C 1.0478(9) -0.1129(10) 1.3537(6) 0.039(3) Uani 1 1 d . . . H20 H 1.0933 -0.1881 1.3785 0.046 Uiso 1 1 calc R . . C21 C 1.0078(12) -0.0416(12) 1.4008(7) 0.051(3) Uani 1 1 d . . . H21 H 1.0240 -0.0686 1.4593 0.061 Uiso 1 1 calc R . . C22 C 0.9453(15) 0.0673(14) 1.3661(8) 0.070(5) Uani 1 1 d . . . H22 H 0.9201 0.1158 1.4001 0.084 Uiso 1 1 calc R . . C23 C 0.9176(12) 0.1085(11) 1.2808(7) 0.052(4) Uani 1 1 d . . . H23 H 0.8734 0.1844 1.2563 0.063 Uiso 1 1 calc R . . C24 C 0.9880(7) 0.1799(8) 0.9083(5) 0.0230(18) Uani 1 1 d . . . C25 C 1.0736(7) 0.1858(8) 0.8759(5) 0.0254(19) Uani 1 1 d . . . C26 C 1.1794(7) 0.1895(9) 0.8372(6) 0.028(2) Uani 1 1 d . . . C27 C 1.2651(8) 0.0903(9) 0.8412(6) 0.035(2) Uani 1 1 d . . . H27 H 1.2531 0.0209 0.8690 0.042 Uiso 1 1 calc R . . C28 C 1.3682(9) 0.0905(12) 0.8054(7) 0.047(3) Uani 1 1 d . . . H28 H 1.4265 0.0224 0.8068 0.056 Uiso 1 1 calc R . . C29 C 1.3837(10) 0.1937(15) 0.7672(8) 0.061(4) Uani 1 1 d . . . H29 H 1.4541 0.1958 0.7437 0.073 Uiso 1 1 calc R . . C30 C 1.3010(11) 0.2896(15) 0.7631(10) 0.062(4) Uani 1 1 d . . . H30 H 1.3133 0.3588 0.7352 0.074 Uiso 1 1 calc R . . C31 C 1.1969(10) 0.2907(11) 0.7989(8) 0.047(3) Uani 1 1 d . . . H31 H 1.1393 0.3594 0.7969 0.057 Uiso 1 1 calc R . . C32 C 0.5836(8) 0.3794(9) 0.6301(5) 0.033(2) Uani 1 1 d . . . C33 C 0.6243(8) 0.2885(9) 0.6265(6) 0.030(2) Uani 1 1 d . . . C34 C 0.6697(7) 0.1793(9) 0.6196(6) 0.031(2) Uani 1 1 d . . . C35 C 0.6871(11) 0.0822(11) 0.6922(8) 0.055(4) Uani 1 1 d . . . H35 H 0.6665 0.0923 0.7468 0.067 Uiso 1 1 calc R . . C36 C 0.7302(13) -0.0216(13) 0.6890(12) 0.075(5) Uani 1 1 d . . . H36 H 0.7489 -0.0835 0.7398 0.090 Uiso 1 1 calc R . . C37 C 0.7480(13) -0.0388(14) 0.6081(12) 0.074(5) Uani 1 1 d . . . H37 H 0.7718 -0.1125 0.6044 0.089 Uiso 1 1 calc R . . C38 C 0.7305(12) 0.0519(13) 0.5356(10) 0.059(4) Uani 1 1 d . . . H38 H 0.7458 0.0409 0.4813 0.071 Uiso 1 1 calc R . . C39 C 0.6906(10) 0.1595(13) 0.5407(8) 0.051(3) Uani 1 1 d . . . H39 H 0.6770 0.2214 0.4896 0.061 Uiso 1 1 calc R . . C40 C 0.3870(7) 0.5466(10) 0.6250(6) 0.036(3) Uani 1 1 d . . . C41 C 0.2905(8) 0.5697(9) 0.6202(6) 0.031(2) Uani 1 1 d . . . C42 C 0.1771(7) 0.5961(8) 0.6123(6) 0.027(2) Uani 1 1 d . . . C43 C 0.1389(8) 0.6021(11) 0.5383(6) 0.044(3) Uani 1 1 d . . . H43 H 0.1892 0.5889 0.4920 0.053 Uiso 1 1 calc R . . C44 C 0.0276(9) 0.6273(13) 0.5306(8) 0.054(4) Uani 1 1 d . . . H44 H 0.0020 0.6290 0.4805 0.065 Uiso 1 1 calc R . . C45 C -0.0441(8) 0.6497(12) 0.5976(7) 0.049(3) Uani 1 1 d . . . H45 H -0.1202 0.6697 0.5922 0.059 Uiso 1 1 calc R . . C46 C -0.0097(9) 0.6440(11) 0.6701(7) 0.041(3) Uani 1 1 d . . . H46 H -0.0612 0.6561 0.7160 0.050 Uiso 1 1 calc R . . C47 C 0.1007(9) 0.6207(12) 0.6794(7) 0.049(3) Uani 1 1 d . . . H47 H 0.1240 0.6213 0.7296 0.058 Uiso 1 1 calc R . . C48 C 0.5727(8) 0.6012(10) 0.5680(6) 0.037(3) Uani 1 1 d . . . C49 C 0.6045(8) 0.6735(10) 0.5213(6) 0.037(3) Uani 1 1 d . . . C50 C 0.6455(9) 0.7609(11) 0.4663(6) 0.042(3) Uani 1 1 d . . . C51 C 0.5802(12) 0.8716(12) 0.4489(8) 0.053(3) Uani 1 1 d . . . H51 H 0.5079 0.8900 0.4737 0.063 Uiso 1 1 calc R . . C52 C 0.6174(14) 0.9563(13) 0.3962(9) 0.061(4) Uani 1 1 d . . . H52 H 0.5698 1.0321 0.3827 0.073 Uiso 1 1 calc R . . C53 C 0.7253(15) 0.9306(17) 0.3624(8) 0.069(5) Uani 1 1 d . . . H53 H 0.7532 0.9886 0.3288 0.083 Uiso 1 1 calc R . . C54 C 0.7921(11) 0.8173(15) 0.3792(7) 0.056(4) Uani 1 1 d . . . H54 H 0.8646 0.7982 0.3549 0.068 Uiso 1 1 calc R . . C55 C 0.7525(9) 0.7350(12) 0.4305(7) 0.044(3) Uani 1 1 d . . . H55 H 0.7983 0.6587 0.4421 0.052 Uiso 1 1 calc R . . C14 C 0.620(3) -0.140(3) 0.9371(18) 0.139(10) Uani 1 1 d U . . H14 H 0.5429 -0.1218 0.9353 0.167 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 Te1 0.0261(3) 0.0221(3) 0.0199(3) -0.0055(2) -0.0082(2) 0.0016(2) Te2 0.0207(3) 0.0211(3) 0.0218(3) -0.0086(2) 0.00102(19) 0.0015(2) Fe1 0.0205(5) 0.0231(7) 0.0170(5) -0.0078(5) -0.0031(4) 0.0018(5) Fe2 0.0209(6) 0.0262(7) 0.0210(6) -0.0067(5) 0.0011(4) -0.0017(5) Fe3 0.0204(6) 0.0245(7) 0.0222(6) -0.0038(5) -0.0039(4) 0.0024(5) P1 0.0160(8) 0.0215(11) 0.0135(9) -0.0049(7) -0.0024(6) 0.0004(8) P2 0.0219(10) 0.0272(12) 0.0195(10) -0.0017(8) -0.0062(8) -0.0013(9) O1 0.029(3) 0.037(4) 0.039(4) -0.004(3) 0.010(3) -0.004(3) O2 0.063(5) 0.047(5) 0.057(5) -0.029(4) -0.023(4) -0.010(4) O3 0.037(4) 0.054(6) 0.043(5) -0.009(4) -0.007(3) -0.014(4) O4 0.060(6) 0.112(9) 0.052(6) -0.055(6) 0.025(5) -0.021(6) O5 0.046(5) 0.051(6) 0.044(5) 0.015(4) 0.000(4) -0.003(4) O6 0.066(6) 0.032(5) 0.057(5) -0.009(4) -0.025(4) 0.017(4) O7 0.042(5) 0.064(6) 0.064(6) -0.028(5) 0.018(4) -0.024(4) C1 0.024(4) 0.029(5) 0.028(4) -0.009(4) 0.003(3) 0.003(4) C2 0.038(5) 0.033(5) 0.030(5) -0.019(4) -0.009(4) 0.003(4) C3 0.026(4) 0.043(6) 0.029(5) -0.009(4) -0.007(4) 0.003(4) C4 0.038(5) 0.028(5) 0.042(6) -0.019(4) 0.012(4) -0.013(4) C5 0.026(4) 0.037(6) 0.034(5) -0.003(4) 0.000(4) -0.017(4) C6 0.028(5) 0.028(5) 0.043(6) -0.010(4) -0.004(4) 0.003(4) C7 0.026(4) 0.036(6) 0.035(5) -0.008(4) 0.002(4) -0.009(4) C8 0.015(3) 0.022(4) 0.021(4) -0.005(3) -0.003(3) -0.002(3) C9 0.021(4) 0.034(5) 0.021(4) -0.005(3) -0.002(3) -0.007(4) C10 0.056(7) 0.049(7) 0.028(5) 0.002(5) -0.015(4) -0.034(6) C11 0.102(12) 0.044(8) 0.052(8) -0.009(6) -0.016(8) -0.035(8) C12 0.24(2) 0.084(15) 0.088(14) -0.024(11) -0.035(16) -0.088(19) C13 0.26(3) 0.118(16) 0.119(16) -0.002(14) -0.059(17) -0.16(2) C15 0.070(10) 0.116(16) 0.078(11) -0.007(10) -0.010(8) -0.074(11) C16 0.024(4) 0.023(4) 0.019(4) -0.009(3) -0.001(3) 0.000(3) C17 0.023(4) 0.024(4) 0.015(3) -0.007(3) -0.002(3) -0.003(3) C18 0.028(4) 0.033(5) 0.018(4) -0.009(3) -0.002(3) -0.012(4) C19 0.033(5) 0.032(5) 0.023(4) -0.010(4) -0.007(3) -0.007(4) C20 0.045(6) 0.038(6) 0.025(5) -0.003(4) -0.014(4) -0.008(5) C21 0.076(9) 0.059(8) 0.023(5) 0.000(5) -0.020(5) -0.035(7) C22 0.110(13) 0.065(10) 0.024(5) -0.020(6) -0.014(6) -0.008(9) C23 0.079(9) 0.046(7) 0.020(5) -0.014(4) -0.010(5) -0.001(6) C24 0.027(4) 0.023(4) 0.015(4) -0.006(3) -0.003(3) -0.004(3) C25 0.022(4) 0.034(5) 0.020(4) -0.007(3) -0.004(3) -0.010(4) C26 0.021(4) 0.040(6) 0.024(4) -0.011(4) 0.002(3) -0.012(4) C27 0.028(4) 0.037(6) 0.023(4) 0.002(4) 0.002(3) -0.004(4) C28 0.025(5) 0.060(8) 0.036(6) -0.006(5) 0.005(4) -0.006(5) C29 0.029(5) 0.104(13) 0.043(7) -0.006(7) 0.003(5) -0.033(7) C30 0.049(7) 0.078(11) 0.064(9) -0.013(7) 0.018(6) -0.045(8) C31 0.042(6) 0.042(7) 0.053(7) -0.011(5) 0.010(5) -0.018(5) C32 0.026(4) 0.045(6) 0.016(4) -0.002(4) -0.011(3) -0.003(4) C33 0.025(4) 0.031(5) 0.034(5) -0.015(4) 0.002(3) -0.008(4) C34 0.025(4) 0.029(5) 0.026(4) -0.002(4) -0.006(3) 0.002(4) C35 0.057(7) 0.038(7) 0.043(7) -0.001(5) 0.004(5) 0.001(6) C36 0.065(9) 0.039(8) 0.092(13) -0.009(8) 0.015(8) -0.007(7) C37 0.061(9) 0.044(8) 0.102(14) -0.029(9) 0.000(8) 0.003(7) C38 0.060(8) 0.059(9) 0.076(10) -0.048(8) 0.005(7) -0.016(7) C39 0.046(6) 0.062(9) 0.037(6) -0.020(6) -0.007(5) -0.004(6) C40 0.022(4) 0.045(6) 0.020(4) 0.003(4) -0.008(3) 0.001(4) C41 0.028(4) 0.034(5) 0.022(4) 0.003(4) -0.006(3) -0.010(4) C42 0.022(4) 0.024(5) 0.028(4) 0.004(3) -0.003(3) -0.010(3) C43 0.024(4) 0.067(8) 0.024(5) -0.003(5) -0.001(4) -0.006(5) C44 0.025(5) 0.084(10) 0.037(6) -0.001(6) -0.010(4) -0.015(6) C45 0.021(4) 0.064(8) 0.040(6) 0.002(5) -0.005(4) -0.004(5) C46 0.033(5) 0.046(7) 0.043(6) -0.012(5) 0.013(4) -0.019(5) C47 0.035(5) 0.059(8) 0.032(5) -0.009(5) -0.004(4) 0.002(5) C48 0.025(4) 0.046(6) 0.020(4) 0.001(4) -0.002(3) -0.001(4) C49 0.034(5) 0.044(6) 0.021(4) -0.005(4) -0.006(4) -0.002(5) C50 0.044(6) 0.057(8) 0.021(4) -0.005(4) -0.001(4) -0.018(5) C51 0.059(8) 0.053(8) 0.038(6) -0.008(5) 0.014(5) -0.024(6) C52 0.093(11) 0.049(8) 0.047(7) -0.022(6) 0.023(7) -0.037(8) C53 0.092(12) 0.108(15) 0.032(6) -0.017(8) 0.013(7) -0.072(12) C54 0.047(7) 0.104(13) 0.027(5) -0.006(6) 0.001(5) -0.052(8) C55 0.035(5) 0.064(8) 0.035(5) -0.008(5) -0.001(4) -0.028(6) C14 0.18(2) 0.149(19) 0.15(2) -0.008(18) -0.060(17) -0.13(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 Te1 Fe1 2.5203(14) . ? Te1 Fe3 2.5260(13) . ? Te1 Fe2 2.5415(17) . ? Te2 Fe1 2.5121(13) . ? Te2 Fe3 2.5188(15) . ? Te2 Fe2 2.5616(12) . ? Fe1 C1 1.780(11) . ? Fe1 C2 1.796(11) . ? Fe1 P1 2.185(2) . ? Fe1 Fe2 2.7258(18) . ? Fe2 C5 1.753(11) . ? Fe2 C4 1.765(9) . ? Fe2 C3 1.778(12) . ? Fe2 Fe3 2.7231(19) . ? Fe3 C7 1.769(11) . ? Fe3 C6 1.771(10) . ? Fe3 P2 2.204(3) . ? P1 C8 1.733(10) . ? P1 C16 1.753(9) . ? P1 C24 1.759(9) . ? P2 C48 1.753(11) . ? P2 C40 1.763(10) . ? P2 C32 1.771(12) . ? O1 C1 1.126(12) . ? O2 C2 1.132(13) . ? O3 C3 1.127(14) . ? O4 C4 1.150(12) . ? O5 C5 1.182(14) . ? O6 C6 1.160(12) . ? O7 C7 1.141(13) . ? C8 C9 1.213(14) . ? C9 C10 1.420(17) . ? C10 C15 1.371(19) . ? C10 C11 1.42(2) . ? C11 C12 1.38(3) . ? C11 H11 0.9500 . ? C12 C13 1.57(4) . ? C12 H12 0.9500 . ? C13 C14 1.31(4) . ? C13 H13 0.9500 . ? C15 C14 1.35(3) . ? C15 H15 0.9500 . ? C16 C17 1.201(11) . ? C17 C18 1.428(11) . ? C18 C19 1.383(13) . ? C18 C23 1.390(14) . ? C19 C20 1.385(13) . ? C19 H19 0.9500 . ? C20 C21 1.359(17) . ? C20 H20 0.9500 . ? C21 C22 1.36(2) . ? C21 H21 0.9500 . ? C22 C23 1.400(16) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.184(12) . ? C25 C26 1.444(12) . ? C26 C31 1.382(17) . ? C26 C27 1.383(13) . ? C27 C28 1.390(14) . ? C27 H27 0.9500 . ? C28 C29 1.39(2) . ? C28 H28 0.9500 . ? C29 C30 1.34(2) . ? C29 H29 0.9500 . ? C30 C31 1.397(16) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.164(15) . ? C33 C34 1.414(14) . ? C34 C39 1.402(15) . ? C34 C35 1.416(15) . ? C35 C36 1.32(2) . ? C35 H35 0.9500 . ? C36 C37 1.42(3) . ? C36 H36 0.9500 . ? C37 C38 1.37(2) . ? C37 H37 0.9500 . ? C38 C39 1.382(19) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.203(13) . ? C41 C42 1.423(13) . ? C42 C43 1.385(15) . ? C42 C47 1.418(14) . ? C43 C44 1.398(15) . ? C43 H43 0.9500 . ? C44 C45 1.379(16) . ? C44 H44 0.9500 . ? C45 C46 1.340(18) . ? C45 H45 0.9500 . ? C46 C47 1.396(17) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 C49 1.183(17) . ? C49 C50 1.443(18) . ? C50 C51 1.375(18) . ? C50 C55 1.399(15) . ? C51 C52 1.376(19) . ? C51 H51 0.9500 . ? C52 C53 1.40(2) . ? C52 H52 0.9500 . ? C53 C54 1.41(2) . ? C53 H53 0.9500 . ? C54 C55 1.363(19) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C14 H14 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 Fe1 Te1 Fe3 97.08(5) . . ? Fe1 Te1 Fe2 65.16(5) . . ? Fe3 Te1 Fe2 65.01(5) . . ? Fe1 Te2 Fe3 97.48(4) . . ? Fe1 Te2 Fe2 64.98(4) . . ? Fe3 Te2 Fe2 64.82(4) . . ? C1 Fe1 C2 97.4(5) . . ? C1 Fe1 P1 91.3(3) . . ? C2 Fe1 P1 90.3(3) . . ? C1 Fe1 Te2 102.9(3) . . ? C2 Fe1 Te2 92.9(3) . . ? P1 Fe1 Te2 164.91(8) . . ? C1 Fe1 Te1 95.7(4) . . ? C2 Fe1 Te1 166.8(4) . . ? P1 Fe1 Te1 90.72(7) . . ? Te2 Fe1 Te1 82.83(4) . . ? C1 Fe1 Fe2 147.1(3) . . ? C2 Fe1 Fe2 109.4(4) . . ? P1 Fe1 Fe2 106.68(7) . . ? Te2 Fe1 Fe2 58.39(4) . . ? Te1 Fe1 Fe2 57.80(4) . . ? C5 Fe2 C4 96.3(5) . . ? C5 Fe2 C3 102.0(5) . . ? C4 Fe2 C3 94.6(5) . . ? C5 Fe2 Te1 131.2(4) . . ? C4 Fe2 Te1 86.1(4) . . ? C3 Fe2 Te1 126.6(4) . . ? C5 Fe2 Te2 89.5(3) . . ? C4 Fe2 Te2 167.1(4) . . ? C3 Fe2 Te2 95.3(3) . . ? Te1 Fe2 Te2 81.44(4) . . ? C5 Fe2 Fe3 77.7(3) . . ? C4 Fe2 Fe3 113.2(4) . . ? C3 Fe2 Fe3 152.0(3) . . ? Te1 Fe2 Fe3 57.22(4) . . ? Te2 Fe2 Fe3 56.83(4) . . ? C5 Fe2 Fe1 145.4(3) . . ? C4 Fe2 Fe1 118.3(4) . . ? C3 Fe2 Fe1 76.7(4) . . ? Te1 Fe2 Fe1 57.04(4) . . ? Te2 Fe2 Fe1 56.63(4) . . ? Fe3 Fe2 Fe1 87.90(5) . . ? C7 Fe3 C6 95.9(5) . . ? C7 Fe3 P2 98.0(4) . . ? C6 Fe3 P2 89.2(4) . . ? C7 Fe3 Te2 100.3(4) . . ? C6 Fe3 Te2 92.3(4) . . ? P2 Fe3 Te2 161.41(10) . . ? C7 Fe3 Te1 93.6(3) . . ? C6 Fe3 Te1 170.0(4) . . ? P2 Fe3 Te1 92.90(8) . . ? Te2 Fe3 Te1 82.59(4) . . ? C7 Fe3 Fe2 144.1(3) . . ? C6 Fe3 Fe2 112.2(4) . . ? P2 Fe3 Fe2 104.06(8) . . ? Te2 Fe3 Fe2 58.35(4) . . ? Te1 Fe3 Fe2 57.77(4) . . ? C8 P1 C16 101.9(4) . . ? C8 P1 C24 104.9(4) . . ? C16 P1 C24 102.8(4) . . ? C8 P1 Fe1 114.9(3) . . ? C16 P1 Fe1 111.0(3) . . ? C24 P1 Fe1 119.3(3) . . ? C48 P2 C40 102.5(5) . . ? C48 P2 C32 103.6(5) . . ? C40 P2 C32 100.8(5) . . ? C48 P2 Fe3 115.6(4) . . ? C40 P2 Fe3 111.9(3) . . ? C32 P2 Fe3 120.1(3) . . ? O1 C1 Fe1 176.4(9) . . ? O2 C2 Fe1 176.6(11) . . ? O3 C3 Fe2 174.5(11) . . ? O4 C4 Fe2 178.2(11) . . ? O5 C5 Fe2 172.0(10) . . ? O6 C6 Fe3 178.6(12) . . ? O7 C7 Fe3 178.4(10) . . ? C9 C8 P1 172.1(7) . . ? C8 C9 C10 176.5(9) . . ? C15 C10 C11 121.9(15) . . ? C15 C10 C9 119.6(14) . . ? C11 C10 C9 118.5(12) . . ? C12 C11 C10 118(2) . . ? C12 C11 H11 120.9 . . ? C10 C11 H11 120.9 . . ? C11 C12 C13 117(2) . . ? C11 C12 H12 121.6 . . ? C13 C12 H12 121.6 . . ? C14 C13 C12 119(2) . . ? C14 C13 H13 120.6 . . ? C12 C13 H13 120.6 . . ? C10 C15 C14 121(2) . . ? C10 C15 H15 119.3 . . ? C14 C15 H15 119.3 . . ? C17 C16 P1 172.0(8) . . ? C16 C17 C18 178.6(9) . . ? C19 C18 C23 120.1(9) . . ? C19 C18 C17 120.7(8) . . ? C23 C18 C17 119.2(9) . . ? C18 C19 C20 120.4(9) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C21 C20 C19 119.2(10) . . ? C21 C20 H20 120.4 . . ? C19 C20 H20 120.4 . . ? C20 C21 C22 121.5(10) . . ? C20 C21 H21 119.2 . . ? C22 C21 H21 119.2 . . ? C21 C22 C23 120.5(12) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C18 C23 C22 118.3(11) . . ? C18 C23 H23 120.9 . . ? C22 C23 H23 120.9 . . ? C25 C24 P1 172.7(8) . . ? C24 C25 C26 178.3(11) . . ? C31 C26 C27 119.8(9) . . ? C31 C26 C25 120.7(9) . . ? C27 C26 C25 119.5(10) . . ? C26 C27 C28 121.1(11) . . ? C26 C27 H27 119.4 . . ? C28 C27 H27 119.4 . . ? C27 C28 C29 118.0(11) . . ? C27 C28 H28 121.0 . . ? C29 C28 H28 121.0 . . ? C30 C29 C28 120.9(11) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? C29 C30 C31 121.7(14) . . ? C29 C30 H30 119.2 . . ? C31 C30 H30 119.2 . . ? C26 C31 C30 118.5(12) . . ? C26 C31 H31 120.8 . . ? C30 C31 H31 120.8 . . ? C33 C32 P2 171.4(9) . . ? C32 C33 C34 177.3(12) . . ? C39 C34 C35 115.3(12) . . ? C39 C34 C33 122.4(10) . . ? C35 C34 C33 122.0(10) . . ? C36 C35 C34 124.2(14) . . ? C36 C35 H35 117.9 . . ? C34 C35 H35 117.9 . . ? C35 C36 C37 118.8(15) . . ? C35 C36 H36 120.6 . . ? C37 C36 H36 120.6 . . ? C38 C37 C36 119.2(15) . . ? C38 C37 H37 120.4 . . ? C36 C37 H37 120.4 . . ? C37 C38 C39 120.6(14) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C38 C39 C34 121.5(13) . . ? C38 C39 H39 119.3 . . ? C34 C39 H39 119.3 . . ? C41 C40 P2 169.3(9) . . ? C40 C41 C42 178.3(12) . . ? C43 C42 C47 118.8(9) . . ? C43 C42 C41 121.1(9) . . ? C47 C42 C41 120.1(10) . . ? C42 C43 C44 121.1(10) . . ? C42 C43 H43 119.4 . . ? C44 C43 H43 119.4 . . ? C45 C44 C43 118.3(12) . . ? C45 C44 H44 120.8 . . ? C43 C44 H44 120.8 . . ? C46 C45 C44 121.9(10) . . ? C46 C45 H45 119.0 . . ? C44 C45 H45 119.0 . . ? C45 C46 C47 121.2(10) . . ? C45 C46 H46 119.4 . . ? C47 C46 H46 119.4 . . ? C46 C47 C42 118.5(11) . . ? C46 C47 H47 120.8 . . ? C42 C47 H47 120.7 . . ? C49 C48 P2 168.3(11) . . ? C48 C49 C50 178.3(12) . . ? C51 C50 C55 118.8(12) . . ? C51 C50 C49 120.4(10) . . ? C55 C50 C49 120.8(11) . . ? C52 C51 C50 121.4(13) . . ? C52 C51 H51 119.3 . . ? C50 C51 H51 119.3 . . ? C51 C52 C53 119.8(15) . . ? C51 C52 H52 120.1 . . ? C53 C52 H52 120.1 . . ? C52 C53 C54 118.9(14) . . ? C52 C53 H53 120.6 . . ? C54 C53 H53 120.6 . . ? C55 C54 C53 119.9(12) . . ? C55 C54 H54 120.0 . . ? C53 C54 H54 120.0 . . ? C54 C55 C50 121.1(14) . . ? C54 C55 H55 119.5 . . ? C50 C55 H55 119.5 . . ? C13 C14 C15 122(3) . . ? C13 C14 H14 118.9 . . ? C15 C14 H14 118.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe3 Te2 Fe1 C1 -92.9(4) . . . . ? Fe2 Te2 Fe1 C1 -150.6(4) . . . . ? Fe3 Te2 Fe1 C2 168.8(4) . . . . ? Fe2 Te2 Fe1 C2 111.1(4) . . . . ? Fe3 Te2 Fe1 P1 66.6(4) . . . . ? Fe2 Te2 Fe1 P1 8.9(3) . . . . ? Fe3 Te2 Fe1 Te1 1.27(5) . . . . ? Fe2 Te2 Fe1 Te1 -56.40(5) . . . . ? Fe3 Te2 Fe1 Fe2 57.67(5) . . . . ? Fe3 Te1 Fe1 C1 101.0(3) . . . . ? Fe2 Te1 Fe1 C1 159.3(3) . . . . ? Fe3 Te1 Fe1 C2 -73.0(13) . . . . ? Fe2 Te1 Fe1 C2 -14.8(13) . . . . ? Fe3 Te1 Fe1 P1 -167.57(8) . . . . ? Fe2 Te1 Fe1 P1 -109.35(8) . . . . ? Fe3 Te1 Fe1 Te2 -1.26(5) . . . . ? Fe2 Te1 Fe1 Te2 56.96(4) . . . . ? Fe3 Te1 Fe1 Fe2 -58.22(5) . . . . ? Fe1 Te1 Fe2 C5 -137.4(5) . . . . ? Fe3 Te1 Fe2 C5 -26.0(4) . . . . ? Fe1 Te1 Fe2 C4 127.6(4) . . . . ? Fe3 Te1 Fe2 C4 -121.0(4) . . . . ? Fe1 Te1 Fe2 C3 34.7(4) . . . . ? Fe3 Te1 Fe2 C3 146.1(4) . . . . ? Fe1 Te1 Fe2 Te2 -55.58(4) . . . . ? Fe3 Te1 Fe2 Te2 55.87(4) . . . . ? Fe1 Te1 Fe2 Fe3 -111.44(5) . . . . ? Fe3 Te1 Fe2 Fe1 111.44(5) . . . . ? Fe1 Te2 Fe2 C5 -172.2(4) . . . . ? Fe3 Te2 Fe2 C5 75.6(4) . . . . ? Fe1 Te2 Fe2 C4 70.3(17) . . . . ? Fe3 Te2 Fe2 C4 -41.9(17) . . . . ? Fe1 Te2 Fe2 C3 -70.2(4) . . . . ? Fe3 Te2 Fe2 C3 177.5(4) . . . . ? Fe1 Te2 Fe2 Te1 55.97(4) . . . . ? Fe3 Te2 Fe2 Te1 -56.24(4) . . . . ? Fe1 Te2 Fe2 Fe3 112.21(6) . . . . ? Fe3 Te2 Fe2 Fe1 -112.21(6) . . . . ? C1 Fe1 Fe2 C5 75.7(9) . . . . ? C2 Fe1 Fe2 C5 -67.3(7) . . . . ? P1 Fe1 Fe2 C5 -163.8(6) . . . . ? Te2 Fe1 Fe2 C5 13.8(6) . . . . ? Te1 Fe1 Fe2 C5 116.2(6) . . . . ? C1 Fe1 Fe2 C4 -104.3(7) . . . . ? C2 Fe1 Fe2 C4 112.6(6) . . . . ? P1 Fe1 Fe2 C4 16.2(5) . . . . ? Te2 Fe1 Fe2 C4 -166.2(5) . . . . ? Te1 Fe1 Fe2 C4 -63.8(5) . . . . ? C1 Fe1 Fe2 C3 167.5(7) . . . . ? C2 Fe1 Fe2 C3 24.5(5) . . . . ? P1 Fe1 Fe2 C3 -71.9(4) . . . . ? Te2 Fe1 Fe2 C3 105.6(3) . . . . ? Te1 Fe1 Fe2 C3 -152.0(3) . . . . ? C1 Fe1 Fe2 Te1 -40.5(6) . . . . ? C2 Fe1 Fe2 Te1 176.5(3) . . . . ? P1 Fe1 Fe2 Te1 80.02(8) . . . . ? Te2 Fe1 Fe2 Te1 -102.39(4) . . . . ? C1 Fe1 Fe2 Te2 61.9(6) . . . . ? C2 Fe1 Fe2 Te2 -81.1(3) . . . . ? P1 Fe1 Fe2 Te2 -177.59(10) . . . . ? Te1 Fe1 Fe2 Te2 102.39(4) . . . . ? C1 Fe1 Fe2 Fe3 11.0(6) . . . . ? C2 Fe1 Fe2 Fe3 -132.0(3) . . . . ? P1 Fe1 Fe2 Fe3 131.57(9) . . . . ? Te2 Fe1 Fe2 Fe3 -50.85(4) . . . . ? Te1 Fe1 Fe2 Fe3 51.54(4) . . . . ? Fe1 Te2 Fe3 C7 91.0(4) . . . . ? Fe2 Te2 Fe3 C7 148.8(4) . . . . ? Fe1 Te2 Fe3 C6 -172.6(4) . . . . ? Fe2 Te2 Fe3 C6 -114.8(4) . . . . ? Fe1 Te2 Fe3 P2 -78.1(3) . . . . ? Fe2 Te2 Fe3 P2 -20.3(3) . . . . ? Fe1 Te2 Fe3 Te1 -1.26(4) . . . . ? Fe2 Te2 Fe3 Te1 56.53(4) . . . . ? Fe1 Te2 Fe3 Fe2 -57.79(5) . . . . ? Fe1 Te1 Fe3 C7 -98.6(4) . . . . ? Fe2 Te1 Fe3 C7 -157.0(4) . . . . ? Fe1 Te1 Fe3 C6 61(2) . . . . ? Fe2 Te1 Fe3 C6 3(2) . . . . ? Fe1 Te1 Fe3 P2 163.15(9) . . . . ? Fe2 Te1 Fe3 P2 104.81(9) . . . . ? Fe1 Te1 Fe3 Te2 1.26(5) . . . . ? Fe2 Te1 Fe3 Te2 -57.08(4) . . . . ? Fe1 Te1 Fe3 Fe2 58.34(5) . . . . ? C5 Fe2 Fe3 C7 -158.0(8) . . . . ? C4 Fe2 Fe3 C7 110.3(8) . . . . ? C3 Fe2 Fe3 C7 -65.6(11) . . . . ? Te1 Fe2 Fe3 C7 41.7(7) . . . . ? Te2 Fe2 Fe3 C7 -60.3(7) . . . . ? Fe1 Fe2 Fe3 C7 -9.7(7) . . . . ? C5 Fe2 Fe3 C6 -19.2(5) . . . . ? C4 Fe2 Fe3 C6 -110.9(6) . . . . ? C3 Fe2 Fe3 C6 73.2(9) . . . . ? Te1 Fe2 Fe3 C6 -179.5(4) . . . . ? Te2 Fe2 Fe3 C6 78.4(4) . . . . ? Fe1 Fe2 Fe3 C6 129.1(4) . . . . ? C5 Fe2 Fe3 P2 75.8(4) . . . . ? C4 Fe2 Fe3 P2 -15.9(4) . . . . ? C3 Fe2 Fe3 P2 168.2(9) . . . . ? Te1 Fe2 Fe3 P2 -84.48(9) . . . . ? Te2 Fe2 Fe3 P2 173.44(10) . . . . ? Fe1 Fe2 Fe3 P2 -135.88(9) . . . . ? C5 Fe2 Fe3 Te2 -97.6(4) . . . . ? C4 Fe2 Fe3 Te2 170.7(4) . . . . ? C3 Fe2 Fe3 Te2 -5.2(9) . . . . ? Te1 Fe2 Fe3 Te2 102.09(4) . . . . ? Fe1 Fe2 Fe3 Te2 50.69(4) . . . . ? C5 Fe2 Fe3 Te1 160.3(4) . . . . ? C4 Fe2 Fe3 Te1 68.6(4) . . . . ? C3 Fe2 Fe3 Te1 -107.3(9) . . . . ? Te2 Fe2 Fe3 Te1 -102.09(4) . . . . ? Fe1 Fe2 Fe3 Te1 -51.40(4) . . . . ? C1 Fe1 P1 C8 56.9(5) . . . . ? C2 Fe1 P1 C8 154.3(5) . . . . ? Te2 Fe1 P1 C8 -103.1(5) . . . . ? Te1 Fe1 P1 C8 -38.8(3) . . . . ? Fe2 Fe1 P1 C8 -95.2(3) . . . . ? C1 Fe1 P1 C16 -58.1(5) . . . . ? C2 Fe1 P1 C16 39.3(6) . . . . ? Te2 Fe1 P1 C16 141.9(5) . . . . ? Te1 Fe1 P1 C16 -153.8(4) . . . . ? Fe2 Fe1 P1 C16 149.8(4) . . . . ? C1 Fe1 P1 C24 -177.3(5) . . . . ? C2 Fe1 P1 C24 -79.9(5) . . . . ? Te2 Fe1 P1 C24 22.7(5) . . . . ? Te1 Fe1 P1 C24 87.0(3) . . . . ? Fe2 Fe1 P1 C24 30.6(4) . . . . ? C7 Fe3 P2 C48 151.1(5) . . . . ? C6 Fe3 P2 C48 55.3(5) . . . . ? Te2 Fe3 P2 C48 -39.6(5) . . . . ? Te1 Fe3 P2 C48 -114.9(4) . . . . ? Fe2 Fe3 P2 C48 -57.4(4) . . . . ? C7 Fe3 P2 C40 34.3(6) . . . . ? C6 Fe3 P2 C40 -61.5(6) . . . . ? Te2 Fe3 P2 C40 -156.5(5) . . . . ? Te1 Fe3 P2 C40 128.3(4) . . . . ? Fe2 Fe3 P2 C40 -174.2(4) . . . . ? C7 Fe3 P2 C32 -83.5(5) . . . . ? C6 Fe3 P2 C32 -179.3(6) . . . . ? Te2 Fe3 P2 C32 85.7(5) . . . . ? Te1 Fe3 P2 C32 10.5(4) . . . . ? Fe2 Fe3 P2 C32 68.0(4) . . . . ? C2 Fe1 C1 O1 -57(17) . . . . ? P1 Fe1 C1 O1 33(17) . . . . ? Te2 Fe1 C1 O1 -152(17) . . . . ? Te1 Fe1 C1 O1 124(17) . . . . ? Fe2 Fe1 C1 O1 157(16) . . . . ? C1 Fe1 C2 O2 56(18) . . . . ? P1 Fe1 C2 O2 -36(18) . . . . ? Te2 Fe1 C2 O2 159(18) . . . . ? Te1 Fe1 C2 O2 -130(17) . . . . ? Fe2 Fe1 C2 O2 -144(18) . . . . ? C5 Fe2 C3 O3 -30(10) . . . . ? C4 Fe2 C3 O3 67(10) . . . . ? Te1 Fe2 C3 O3 156(10) . . . . ? Te2 Fe2 C3 O3 -121(10) . . . . ? Fe3 Fe2 C3 O3 -117(10) . . . . ? Fe1 Fe2 C3 O3 -175(10) . . . . ? C5 Fe2 C4 O4 42(38) . . . . ? C3 Fe2 C4 O4 -61(38) . . . . ? Te1 Fe2 C4 O4 173(38) . . . . ? Te2 Fe2 C4 O4 159(37) . . . . ? Fe3 Fe2 C4 O4 121(38) . . . . ? Fe1 Fe2 C4 O4 -138(38) . . . . ? C4 Fe2 C5 O5 -80(7) . . . . ? C3 Fe2 C5 O5 16(7) . . . . ? Te1 Fe2 C5 O5 -170(7) . . . . ? Te2 Fe2 C5 O5 112(7) . . . . ? Fe3 Fe2 C5 O5 168(7) . . . . ? Fe1 Fe2 C5 O5 100(7) . . . . ? C7 Fe3 C6 O6 -9(42) . . . . ? P2 Fe3 C6 O6 89(42) . . . . ? Te2 Fe3 C6 O6 -110(42) . . . . ? Te1 Fe3 C6 O6 -169(100) . . . . ? Fe2 Fe3 C6 O6 -167(42) . . . . ? C6 Fe3 C7 O7 -111(38) . . . . ? P2 Fe3 C7 O7 159(38) . . . . ? Te2 Fe3 C7 O7 -18(38) . . . . ? Te1 Fe3 C7 O7 65(38) . . . . ? Fe2 Fe3 C7 O7 31(38) . . . . ? C16 P1 C8 C9 69(6) . . . . ? C24 P1 C8 C9 176(6) . . . . ? Fe1 P1 C8 C9 -51(6) . . . . ? P1 C8 C9 C10 -47(20) . . . . ? C8 C9 C10 C15 86(17) . . . . ? C8 C9 C10 C11 -93(17) . . . . ? C15 C10 C11 C12 0(2) . . . . ? C9 C10 C11 C12 178.9(14) . . . . ? C10 C11 C12 C13 -5(3) . . . . ? C11 C12 C13 C14 9(3) . . . . ? C11 C10 C15 C14 0(3) . . . . ? C9 C10 C15 C14 -178.0(18) . . . . ? C8 P1 C16 C17 -145(6) . . . . ? C24 P1 C16 C17 107(6) . . . . ? Fe1 P1 C16 C17 -22(6) . . . . ? P1 C16 C17 C18 -109(38) . . . . ? C16 C17 C18 C19 -67(41) . . . . ? C16 C17 C18 C23 114(40) . . . . ? C23 C18 C19 C20 0.0(17) . . . . ? C17 C18 C19 C20 -179.1(10) . . . . ? C18 C19 C20 C21 1.1(18) . . . . ? C19 C20 C21 C22 -2(2) . . . . ? C20 C21 C22 C23 2(3) . . . . ? C19 C18 C23 C22 0(2) . . . . ? C17 C18 C23 C22 178.8(13) . . . . ? C21 C22 C23 C18 -1(2) . . . . ? C8 P1 C24 C25 -147(7) . . . . ? C16 P1 C24 C25 -41(7) . . . . ? Fe1 P1 C24 C25 82(7) . . . . ? P1 C24 C25 C26 103(33) . . . . ? C24 C25 C26 C31 -176(100) . . . . ? C24 C25 C26 C27 2(33) . . . . ? C31 C26 C27 C28 -1.7(17) . . . . ? C25 C26 C27 C28 -179.5(10) . . . . ? C26 C27 C28 C29 1.7(18) . . . . ? C27 C28 C29 C30 -2(2) . . . . ? C28 C29 C30 C31 2(2) . . . . ? C27 C26 C31 C30 1.6(18) . . . . ? C25 C26 C31 C30 179.4(12) . . . . ? C29 C30 C31 C26 -2(2) . . . . ? C48 P2 C32 C33 145(7) . . . . ? C40 P2 C32 C33 -109(7) . . . . ? Fe3 P2 C32 C33 14(7) . . . . ? P2 C32 C33 C34 128(21) . . . . ? C32 C33 C34 C39 51(25) . . . . ? C32 C33 C34 C35 -123(24) . . . . ? C39 C34 C35 C36 7(2) . . . . ? C33 C34 C35 C36 -179.4(15) . . . . ? C34 C35 C36 C37 -8(3) . . . . ? C35 C36 C37 C38 6(3) . . . . ? C36 C37 C38 C39 -3(3) . . . . ? C37 C38 C39 C34 2(2) . . . . ? C35 C34 C39 C38 -3.1(19) . . . . ? C33 C34 C39 C38 -177.1(13) . . . . ? C48 P2 C40 C41 -142(6) . . . . ? C32 P2 C40 C41 112(6) . . . . ? Fe3 P2 C40 C41 -17(6) . . . . ? P2 C40 C41 C42 -152(36) . . . . ? C40 C41 C42 C43 -13(40) . . . . ? C40 C41 C42 C47 170(40) . . . . ? C47 C42 C43 C44 -2.7(19) . . . . ? C41 C42 C43 C44 179.6(13) . . . . ? C42 C43 C44 C45 2(2) . . . . ? C43 C44 C45 C46 -2(2) . . . . ? C44 C45 C46 C47 3(2) . . . . ? C45 C46 C47 C42 -4(2) . . . . ? C43 C42 C47 C46 3.5(18) . . . . ? C41 C42 C47 C46 -178.8(11) . . . . ? C40 P2 C48 C49 105(5) . . . . ? C32 P2 C48 C49 -151(4) . . . . ? Fe3 P2 C48 C49 -17(5) . . . . ? P2 C48 C49 C50 50(43) . . . . ? C48 C49 C50 C51 -110(41) . . . . ? C48 C49 C50 C55 69(41) . . . . ? C55 C50 C51 C52 1(2) . . . . ? C49 C50 C51 C52 -179.6(13) . . . . ? C50 C51 C52 C53 -3(2) . . . . ? C51 C52 C53 C54 4(2) . . . . ? C52 C53 C54 C55 -3(2) . . . . ? C53 C54 C55 C50 0.8(19) . . . . ? C51 C50 C55 C54 0.0(19) . . . . ? C49 C50 C55 C54 -179.2(11) . . . . ? C12 C13 C14 C15 -8(4) . . . . ? C10 C15 C14 C13 4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.944 _refine_diff_density_max 6.463 _refine_diff_density_min -6.405 _refine_diff_density_rms 0.565 _database_code_depnum_ccdc_archive 'CCDC 923066' ####################################################################### # # 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_pm362 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C79 H54 Fe9 O7 P2 Se2' _chemical_formula_weight 1837.73 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 13.7660(8) _cell_length_b 34.2279(15) _cell_length_c 16.4303(8) _cell_angle_alpha 90.00 _cell_angle_beta 103.375(5) _cell_angle_gamma 90.00 _cell_volume 7531.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6320 _cell_measurement_theta_min 3.2602 _cell_measurement_theta_max 32.7268 _exptl_crystal_description BLOCK _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.621 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3664 _exptl_absorpt_coefficient_mu 2.741 _exptl_absorpt_correction_T_min 0.4223 _exptl_absorpt_correction_T_max 0.5140 _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 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _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 59406 _diffrn_reflns_av_R_equivalents 0.1179 _diffrn_reflns_av_sigmaI/netI 0.1095 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.27 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13244 _reflns_number_gt 6990 _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^)+(0.1305P)^2^+43.9076P] 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 13244 _refine_ls_number_parameters 884 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1778 _refine_ls_R_factor_gt 0.1017 _refine_ls_wR_factor_ref 0.3051 _refine_ls_wR_factor_gt 0.2500 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.629 _refine_ls_shift/su_mean 0.019 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 0.91162(15) 0.07252(5) 1.07875(11) 0.0577(5) Uani 1 1 d . . . Fe2 Fe 0.78439(14) 0.08278(6) 0.93540(12) 0.0626(5) Uani 1 1 d . . . Fe3 Fe 0.94225(15) 0.07524(5) 0.87102(11) 0.0585(5) Uani 1 1 d . . . Fe4 Fe 0.45517(14) 0.07902(6) 1.15915(13) 0.0637(5) Uani 1 1 d . . . Fe5 Fe 1.16223(14) 0.08167(6) 1.46159(12) 0.0671(6) Uani 1 1 d . . . Fe6 Fe 1.0531(3) 0.25205(10) 1.0426(2) 0.1518(17) Uani 1 1 d . . . Fe7 Fe 0.6609(2) 0.25033(7) 0.70524(19) 0.1019(9) Uani 1 1 d . . . Fe8 Fe 0.66798(13) 0.07808(6) 0.47926(11) 0.0597(5) Uani 1 1 d . . . Fe9 Fe 1.35362(16) 0.11458(8) 0.78681(17) 0.0963(9) Uani 1 1 d . . . Se1 Se 0.90061(10) 0.03013(4) 0.96396(8) 0.0553(4) Uani 1 1 d . . . Se2 Se 0.93144(10) 0.11942(4) 0.97867(8) 0.0591(4) Uani 1 1 d . . . P1 P 0.8693(3) 0.11715(10) 1.1601(2) 0.0558(8) Uani 1 1 d . . . P2 P 0.9404(2) 0.12420(10) 0.7812(2) 0.0519(8) Uani 1 1 d . . . O1 O 1.1226(9) 0.0679(4) 1.1596(7) 0.110(4) Uani 1 1 d . . . O2 O 0.8482(11) 0.0133(3) 1.1827(8) 0.117(4) Uani 1 1 d . . . O3 O 0.6488(8) 0.0421(4) 1.0179(6) 0.094(4) Uani 1 1 d . . . O4 O 0.6950(9) 0.0609(4) 0.7624(7) 0.117(5) Uani 1 1 d . . . O5 O 0.6749(11) 0.1561(4) 0.9366(10) 0.136(5) Uani 1 1 d . . . O6 O 0.9202(13) 0.0176(4) 0.7372(7) 0.135(5) Uani 1 1 d . . . O7 O 1.1590(8) 0.0682(4) 0.9352(8) 0.118(5) Uani 1 1 d . . . C1 C 1.0412(12) 0.0691(4) 1.1281(9) 0.075(4) Uani 1 1 d . . . C2 C 0.8738(11) 0.0361(4) 1.1419(10) 0.075(4) Uani 1 1 d . . . C3 C 0.7042(11) 0.0580(4) 0.9893(8) 0.067(4) Uani 1 1 d . . . C4 C 0.7370(12) 0.0701(5) 0.8291(10) 0.088(5) Uani 1 1 d . . . C5 C 0.7187(11) 0.1275(5) 0.9348(11) 0.084(5) Uani 1 1 d . . . C6 C 0.9278(13) 0.0402(4) 0.7885(10) 0.081(4) Uani 1 1 d . . . C7 C 1.0752(13) 0.0712(4) 0.9096(10) 0.074(4) Uani 1 1 d . . . C8 C 0.7415(10) 0.1212(4) 1.1579(8) 0.059(3) Uani 1 1 d . . . C9 C 0.6545(10) 0.1212(3) 1.1514(7) 0.054(3) Uani 1 1 d . . . C10 C 0.9229(10) 0.1101(4) 1.2642(9) 0.066(4) Uani 1 1 d . . . C11 C 0.9661(10) 0.0993(4) 1.3352(9) 0.065(4) Uani 1 1 d . . . C12 C 0.9015(10) 0.1658(4) 1.1432(9) 0.065(4) Uani 1 1 d . . . C13 C 0.9227(10) 0.1963(4) 1.1212(8) 0.063(3) Uani 1 1 d . . . C14 C 0.8730(10) 0.1661(4) 0.7915(9) 0.072(4) Uani 1 1 d . . . C15 C 0.8230(13) 0.1940(4) 0.7971(9) 0.080(4) Uani 1 1 d . . . C16 C 0.8915(9) 0.1124(4) 0.6737(9) 0.064(4) Uani 1 1 d . . . C17 C 0.8570(10) 0.1023(4) 0.6066(9) 0.063(3) Uani 1 1 d . . . C18 C 1.0581(10) 0.1413(4) 0.7801(8) 0.063(3) Uani 1 1 d . . . C19 C 1.1458(11) 0.1481(4) 0.7825(9) 0.069(4) Uani 1 1 d . . . C20 C 0.5483(10) 0.1236(4) 1.1488(8) 0.065(3) Uani 1 1 d . . . C21 C 0.5034(11) 0.1304(4) 1.2170(10) 0.073(4) Uani 1 1 d . . . H21 H 0.5364 0.1335 1.2742 0.088 Uiso 1 1 calc R . . C22 C 0.4001(12) 0.1317(4) 1.1826(15) 0.103(6) Uani 1 1 d . . . H22 H 0.3512 0.1355 1.2142 0.123 Uiso 1 1 calc R . . C23 C 0.3784(13) 0.1265(6) 1.0948(13) 0.108(6) Uani 1 1 d . . . H23 H 0.3141 0.1273 1.0579 0.130 Uiso 1 1 calc R . . C24 C 0.4701(10) 0.1199(4) 1.0725(10) 0.075(4) Uani 1 1 d . . . H24 H 0.4791 0.1141 1.0181 0.090 Uiso 1 1 calc R . . C25 C 0.3659(13) 0.0324(5) 1.1271(14) 0.104(6) Uani 1 1 d . . . H25 H 0.3002 0.0332 1.0927 0.125 Uiso 1 1 calc R . . C26 C 0.3892(15) 0.0363(5) 1.2139(14) 0.102(6) Uani 1 1 d . . . H26 H 0.3439 0.0398 1.2491 0.123 Uiso 1 1 calc R . . C27 C 0.4958(17) 0.0336(5) 1.2390(11) 0.102(6) Uani 1 1 d . . . H27 H 0.5347 0.0351 1.2948 0.122 Uiso 1 1 calc R . . C28 C 0.5332(12) 0.0284(4) 1.1670(11) 0.082(4) Uani 1 1 d . . . H28 H 0.6014 0.0260 1.1654 0.099 Uiso 1 1 calc R . . C29 C 0.4511(13) 0.0275(5) 1.0981(11) 0.087(5) Uani 1 1 d . . . H29 H 0.4539 0.0241 1.0413 0.105 Uiso 1 1 calc R . . C30 C 1.0126(9) 0.0875(4) 1.4191(8) 0.062(3) Uani 1 1 d . . . C31 C 1.0370(9) 0.0491(4) 1.4459(10) 0.069(4) Uani 1 1 d . . . H31 H 1.0246 0.0261 1.4126 0.082 Uiso 1 1 calc R . . C32 C 1.0825(12) 0.0511(6) 1.5299(11) 0.091(5) Uani 1 1 d . . . H32 H 1.1058 0.0293 1.5648 0.110 Uiso 1 1 calc R . . C33 C 1.0891(10) 0.0899(6) 1.5558(9) 0.082(5) Uani 1 1 d . . . H33 H 1.1171 0.0991 1.6107 0.098 Uiso 1 1 calc R . . C34 C 1.0476(10) 0.1126(4) 1.4872(8) 0.068(4) Uani 1 1 d . . . H34 H 1.0434 0.1403 1.4863 0.082 Uiso 1 1 calc R . . C35 C 1.2466(15) 0.0558(7) 1.3899(15) 0.105(6) Uani 1 1 d . . . H35 H 1.2290 0.0327 1.3577 0.126 Uiso 1 1 calc R . . C36 C 1.2989(13) 0.0579(8) 1.4731(18) 0.119(7) Uani 1 1 d . . . H36 H 1.3251 0.0360 1.5066 0.143 Uiso 1 1 calc R . . C37 C 1.3078(12) 0.0972(9) 1.5011(13) 0.115(7) Uani 1 1 d . . . H37 H 1.3366 0.1067 1.5557 0.138 Uiso 1 1 calc R . . C38 C 1.2651(14) 0.1180(6) 1.4310(14) 0.106(6) Uani 1 1 d . . . H38 H 1.2627 0.1457 1.4285 0.127 Uiso 1 1 calc R . . C39 C 1.2255(13) 0.0935(8) 1.3637(12) 0.110(7) Uani 1 1 d . . . H39 H 1.1903 0.1015 1.3096 0.132 Uiso 1 1 calc R . . C40 C 0.9454(13) 0.2338(5) 1.0935(11) 0.085(5) Uani 1 1 d . . . C41 C 0.9943(14) 0.2660(5) 1.1401(10) 0.092(5) Uani 1 1 d . . . H41 H 1.0204 0.2655 1.1989 0.111 Uiso 1 1 calc R . . C42 C 1.000(2) 0.2973(6) 1.0924(14) 0.153(11) Uani 1 1 d . . . H42 H 1.0387 0.3203 1.1069 0.184 Uiso 1 1 calc R . . C43 C 0.929(2) 0.2873(8) 1.0101(15) 0.149(9) Uani 1 1 d . . . H43 H 0.9036 0.3050 0.9658 0.179 Uiso 1 1 calc R . . C44 C 0.908(2) 0.2464(5) 1.0107(15) 0.141(9) Uani 1 1 d . . . H44 H 0.8757 0.2309 0.9645 0.169 Uiso 1 1 calc R . . C45 C 1.194(3) 0.2388(8) 1.0960(18) 0.69(10) Uani 1 1 d G . . H45 H 1.2253 0.2429 1.1533 0.827 Uiso 1 1 calc R . . C46 C 1.1855(18) 0.2653(8) 1.0347(19) 0.33(4) Uani 1 1 d G . . H46 H 1.2092 0.2914 1.0409 0.392 Uiso 1 1 calc R . . C47 C 1.137(3) 0.2484(12) 0.963(2) 0.44(5) Uani 1 1 d G . . H47 H 1.1209 0.2605 0.9097 0.523 Uiso 1 1 calc R . . C48 C 1.116(2) 0.2116(10) 0.980(3) 0.43(6) Uani 1 1 d G . . H48 H 1.0825 0.1929 0.9410 0.513 Uiso 1 1 calc R . . C49 C 1.152(3) 0.2056(6) 1.062(3) 0.45(5) Uani 1 1 d G . . H49 H 1.1469 0.1820 1.0916 0.537 Uiso 1 1 calc R . . C50 C 0.7669(13) 0.2292(5) 0.8016(11) 0.091(5) Uani 1 1 d . . . C51 C 0.6771(16) 0.2332(6) 0.8254(13) 0.133(8) Uani 1 1 d . . . H51 H 0.6400 0.2129 0.8432 0.160 Uiso 1 1 calc R . . C52 C 0.650(2) 0.2740(7) 0.8183(15) 0.153(11) Uani 1 1 d . . . H52 H 0.5936 0.2855 0.8322 0.184 Uiso 1 1 calc R . . C53 C 0.720(2) 0.2928(6) 0.7885(14) 0.138(9) Uani 1 1 d . . . H53 H 0.7200 0.3200 0.7772 0.165 Uiso 1 1 calc R . . C54 C 0.7922(16) 0.2668(5) 0.7768(10) 0.105(6) Uani 1 1 d . . . H54 H 0.8490 0.2730 0.7557 0.126 Uiso 1 1 calc R . . C55 C 0.584(3) 0.2120(9) 0.6230(19) 0.172(12) Uani 1 1 d . . . H55 H 0.5703 0.1859 0.6363 0.207 Uiso 1 1 calc R . . C56 C 0.530(2) 0.2400(10) 0.628(2) 0.186(14) Uani 1 1 d . . . H56 H 0.4700 0.2386 0.6473 0.223 Uiso 1 1 calc R . . C57 C 0.567(3) 0.2729(8) 0.6022(19) 0.166(13) Uani 1 1 d . . . H57 H 0.5382 0.2983 0.5971 0.199 Uiso 1 1 calc R . . C58 C 0.655(3) 0.2620(13) 0.5849(15) 0.157(11) Uani 1 1 d . . . H58 H 0.7020 0.2786 0.5677 0.189 Uiso 1 1 calc R . . C59 C 0.664(2) 0.2223(13) 0.597(2) 0.167(13) Uani 1 1 d . . . H59 H 0.7169 0.2059 0.5887 0.201 Uiso 1 1 calc R . . C60 C 0.8164(9) 0.0883(5) 0.5232(9) 0.068(4) Uani 1 1 d . . . C61 C 0.7789(10) 0.1107(5) 0.4512(8) 0.075(4) Uani 1 1 d . . . H61 H 0.7806 0.1385 0.4493 0.090 Uiso 1 1 calc R . . C62 C 0.7378(11) 0.0863(6) 0.3815(10) 0.080(5) Uani 1 1 d . . . H62 H 0.7062 0.0942 0.3263 0.096 Uiso 1 1 calc R . . C63 C 0.7541(11) 0.0485(7) 0.4119(10) 0.097(6) Uani 1 1 d . . . H63 H 0.7363 0.0257 0.3789 0.117 Uiso 1 1 calc R . . C64 C 0.8015(10) 0.0482(5) 0.4998(9) 0.075(4) Uani 1 1 d . . . H64 H 0.8191 0.0260 0.5349 0.090 Uiso 1 1 calc R . . C65 C 0.6017(11) 0.0959(5) 0.5717(9) 0.078(4) Uani 1 1 d . . . H65 H 0.6356 0.1084 0.6218 0.094 Uiso 1 1 calc R . . C66 C 0.5555(10) 0.1138(4) 0.4956(10) 0.075(4) Uani 1 1 d . . . H66 H 0.5513 0.1413 0.4869 0.090 Uiso 1 1 calc R . . C67 C 0.5176(9) 0.0868(5) 0.4362(9) 0.076(4) Uani 1 1 d . . . H67 H 0.4838 0.0919 0.3799 0.091 Uiso 1 1 calc R . . C68 C 0.5380(10) 0.0495(5) 0.4738(11) 0.081(4) Uani 1 1 d . . . H68 H 0.5213 0.0251 0.4468 0.098 Uiso 1 1 calc R . . C69 C 0.5868(10) 0.0551(6) 0.5576(9) 0.080(5) Uani 1 1 d . . . H69 H 0.6066 0.0350 0.5981 0.096 Uiso 1 1 calc R . . C70 C 1.2477(10) 0.1560(5) 0.7855(11) 0.088(5) Uani 1 1 d . . . C71 C 1.2888(13) 0.1580(6) 0.7139(15) 0.137(9) Uani 1 1 d . . . H71 H 1.2553 0.1539 0.6572 0.164 Uiso 1 1 calc R . . C72 C 1.3912(17) 0.1673(8) 0.746(3) 0.209(19) Uani 1 1 d . . . H72 H 1.4369 0.1739 0.7127 0.251 Uiso 1 1 calc R . . C73 C 1.4146(17) 0.1654(8) 0.833(2) 0.167(13) Uani 1 1 d . . . H73 H 1.4790 0.1679 0.8692 0.200 Uiso 1 1 calc R . . C74 C 1.3271(12) 0.1593(5) 0.8558(16) 0.136(9) Uani 1 1 d . . . H74 H 1.3207 0.1575 0.9120 0.163 Uiso 1 1 calc R . . C75 C 1.3286(16) 0.0653(6) 0.7156(12) 0.120(7) Uani 1 1 d . . . H75 H 1.2934 0.0634 0.6587 0.144 Uiso 1 1 calc R . . C76 C 1.4334(17) 0.0725(7) 0.7464(16) 0.136(9) Uani 1 1 d . . . H76 H 1.4803 0.0769 0.7130 0.163 Uiso 1 1 calc R . . C77 C 1.4550(14) 0.0718(5) 0.8338(14) 0.106(6) Uani 1 1 d . . . H77 H 1.5192 0.0749 0.8701 0.128 Uiso 1 1 calc R . . C78 C 1.3640(15) 0.0658(5) 0.8590(11) 0.097(5) Uani 1 1 d . . . H78 H 1.3558 0.0647 0.9148 0.117 Uiso 1 1 calc R . . C79 C 1.2887(13) 0.0619(5) 0.7856(11) 0.090(5) Uani 1 1 d . . . H79 H 1.2201 0.0574 0.7840 0.108 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 0.0699(13) 0.0521(11) 0.0562(11) 0.0018(8) 0.0246(9) -0.0006(9) Fe2 0.0503(11) 0.0726(13) 0.0646(12) 0.0094(10) 0.0125(9) 0.0004(9) Fe3 0.0710(13) 0.0557(11) 0.0543(11) 0.0004(9) 0.0255(9) 0.0072(9) Fe4 0.0508(11) 0.0722(13) 0.0708(13) -0.0111(10) 0.0196(10) -0.0096(9) Fe5 0.0439(11) 0.0987(16) 0.0614(12) -0.0081(11) 0.0177(9) 0.0022(10) Fe6 0.185(4) 0.138(3) 0.173(3) -0.078(3) 0.126(3) -0.091(3) Fe7 0.101(2) 0.0812(17) 0.138(2) 0.0422(16) 0.0574(18) 0.0328(14) Fe8 0.0433(10) 0.0861(14) 0.0506(10) 0.0038(10) 0.0126(8) -0.0026(9) Fe9 0.0468(12) 0.128(2) 0.115(2) 0.0474(17) 0.0191(12) 0.0038(12) Se1 0.0663(9) 0.0450(7) 0.0531(7) 0.0024(6) 0.0105(6) 0.0037(6) Se2 0.0714(9) 0.0536(8) 0.0580(8) -0.0013(6) 0.0265(7) -0.0059(6) P1 0.056(2) 0.058(2) 0.058(2) -0.0028(16) 0.0218(16) -0.0036(16) P2 0.0451(18) 0.062(2) 0.0501(18) 0.0055(15) 0.0150(15) 0.0048(15) O1 0.061(7) 0.175(13) 0.086(8) -0.011(8) 0.001(6) 0.018(7) O2 0.173(13) 0.084(8) 0.107(9) 0.031(7) 0.059(9) -0.011(8) O3 0.081(7) 0.133(10) 0.077(7) -0.031(7) 0.038(6) -0.046(7) O4 0.081(8) 0.201(14) 0.060(7) 0.006(8) -0.004(6) -0.028(8) O5 0.131(12) 0.099(10) 0.191(15) 0.042(10) 0.063(10) 0.052(9) O6 0.232(17) 0.092(9) 0.067(7) -0.012(7) 0.008(9) 0.022(10) O7 0.046(7) 0.187(14) 0.114(10) 0.038(9) 0.007(6) 0.012(7) C1 0.064(10) 0.087(11) 0.070(10) -0.013(8) 0.008(8) 0.007(8) C2 0.083(11) 0.071(10) 0.075(10) -0.008(8) 0.027(8) -0.001(8) C3 0.072(10) 0.074(9) 0.054(8) 0.005(7) 0.016(7) -0.008(8) C4 0.073(11) 0.130(15) 0.060(10) 0.004(10) 0.015(8) -0.013(10) C5 0.057(9) 0.096(12) 0.101(12) 0.014(10) 0.022(8) 0.003(9) C6 0.112(13) 0.066(10) 0.061(9) 0.006(8) 0.015(9) 0.024(9) C7 0.077(11) 0.069(9) 0.079(10) 0.006(8) 0.022(9) -0.002(8) C8 0.051(8) 0.070(9) 0.057(8) -0.001(7) 0.016(6) 0.001(6) C9 0.052(8) 0.057(8) 0.052(7) -0.007(6) 0.013(6) 0.005(6) C10 0.051(8) 0.077(10) 0.074(10) -0.001(8) 0.023(7) -0.003(7) C11 0.049(8) 0.082(10) 0.072(10) -0.017(8) 0.029(7) -0.006(7) C12 0.060(9) 0.073(10) 0.069(9) 0.000(7) 0.029(7) -0.008(7) C13 0.066(9) 0.064(9) 0.066(9) -0.011(7) 0.025(7) -0.007(7) C14 0.059(9) 0.082(10) 0.083(10) 0.023(8) 0.030(7) 0.021(8) C15 0.106(13) 0.066(10) 0.076(10) 0.022(8) 0.039(9) 0.013(9) C16 0.044(8) 0.092(10) 0.058(9) 0.005(8) 0.020(7) -0.004(7) C17 0.052(8) 0.087(10) 0.052(8) 0.002(7) 0.015(7) -0.001(7) C18 0.048(8) 0.070(9) 0.070(9) 0.010(7) 0.014(7) -0.004(7) C19 0.063(10) 0.066(9) 0.071(9) 0.025(7) 0.005(7) 0.003(7) C20 0.061(9) 0.070(9) 0.063(8) 0.005(7) 0.012(7) -0.001(7) C21 0.079(11) 0.056(8) 0.094(11) -0.016(8) 0.040(9) -0.006(7) C22 0.056(10) 0.070(10) 0.20(2) -0.009(12) 0.065(12) -0.002(8) C23 0.059(11) 0.143(17) 0.115(15) 0.005(14) 0.006(10) 0.013(10) C24 0.043(8) 0.100(11) 0.079(10) 0.013(8) 0.006(7) -0.006(7) C25 0.076(12) 0.091(12) 0.149(18) -0.039(12) 0.034(12) -0.034(9) C26 0.098(14) 0.085(12) 0.147(18) -0.034(12) 0.075(13) -0.039(10) C27 0.143(18) 0.081(12) 0.084(12) -0.013(9) 0.033(12) -0.023(11) C28 0.080(11) 0.075(10) 0.105(13) -0.004(9) 0.048(10) 0.001(8) C29 0.080(12) 0.098(12) 0.085(11) -0.019(9) 0.022(10) -0.020(9) C30 0.053(8) 0.085(10) 0.054(8) -0.002(7) 0.025(6) -0.002(7) C31 0.045(8) 0.077(10) 0.085(11) 0.019(8) 0.019(7) 0.008(7) C32 0.078(11) 0.116(15) 0.084(12) 0.035(11) 0.029(9) 0.029(10) C33 0.056(9) 0.138(16) 0.057(9) 0.004(10) 0.025(7) 0.029(9) C34 0.062(9) 0.089(10) 0.055(8) -0.024(8) 0.015(7) 0.005(7) C35 0.079(13) 0.15(2) 0.102(16) -0.022(14) 0.040(12) 0.010(13) C36 0.045(10) 0.17(2) 0.16(2) 0.021(18) 0.053(13) 0.020(12) C37 0.038(9) 0.21(2) 0.103(16) -0.038(17) 0.023(9) -0.028(12) C38 0.085(13) 0.130(16) 0.104(15) 0.004(14) 0.024(12) -0.025(12) C39 0.055(10) 0.20(2) 0.079(13) -0.002(16) 0.026(9) -0.028(14) C40 0.105(13) 0.075(11) 0.084(11) 0.004(9) 0.045(10) -0.010(9) C41 0.152(16) 0.068(10) 0.072(10) -0.019(9) 0.054(11) -0.033(10) C42 0.28(3) 0.098(15) 0.107(16) -0.044(13) 0.093(19) -0.090(18) C43 0.21(3) 0.14(2) 0.109(17) 0.026(16) 0.060(18) 0.022(19) C44 0.24(3) 0.066(12) 0.129(18) -0.029(12) 0.077(18) -0.071(15) C45 1.4(2) 0.039(15) 0.31(6) 0.03(2) -0.35(10) 0.08(5) C46 0.22(4) 0.40(6) 0.45(7) -0.32(6) 0.26(5) -0.17(4) C47 0.48(10) 0.56(11) 0.41(8) -0.21(7) 0.41(8) -0.13(8) C48 0.41(7) 0.32(6) 0.72(12) -0.37(7) 0.48(8) -0.30(6) C49 0.34(6) 0.27(6) 0.87(16) -0.20(7) 0.43(9) -0.02(5) C50 0.100(13) 0.071(10) 0.127(14) 0.017(10) 0.074(11) 0.015(9) C51 0.147(19) 0.140(18) 0.136(17) 0.070(14) 0.080(15) 0.080(15) C52 0.20(3) 0.120(17) 0.17(2) 0.060(16) 0.12(2) 0.106(18) C53 0.23(3) 0.077(13) 0.128(18) 0.035(12) 0.079(18) 0.063(16) C54 0.18(2) 0.073(11) 0.080(11) 0.022(9) 0.059(12) 0.042(12) C55 0.24(4) 0.10(2) 0.20(3) 0.025(18) 0.10(3) 0.01(2) C56 0.17(3) 0.10(2) 0.30(4) -0.06(2) 0.08(3) 0.007(19) C57 0.18(3) 0.080(16) 0.19(3) -0.004(16) -0.05(2) 0.056(18) C58 0.15(3) 0.20(3) 0.102(17) 0.02(2) 0.001(18) -0.06(2) C59 0.12(2) 0.22(4) 0.15(3) -0.02(2) 0.014(18) 0.09(2) C60 0.042(8) 0.094(11) 0.064(9) 0.010(8) 0.009(6) -0.001(7) C61 0.053(8) 0.116(12) 0.055(8) 0.023(9) 0.010(7) -0.010(8) C62 0.052(9) 0.123(14) 0.063(10) 0.010(10) 0.010(7) -0.009(9) C63 0.052(9) 0.160(18) 0.078(11) -0.053(12) 0.013(8) -0.003(10) C64 0.054(9) 0.091(11) 0.081(10) 0.007(9) 0.017(8) 0.007(8) C65 0.059(9) 0.119(14) 0.059(9) 0.003(9) 0.017(7) 0.001(9) C66 0.064(9) 0.069(9) 0.093(11) 0.001(9) 0.018(9) 0.010(7) C67 0.037(7) 0.127(14) 0.062(9) -0.001(10) 0.010(6) -0.012(8) C68 0.054(9) 0.096(12) 0.098(12) -0.005(10) 0.026(8) -0.019(8) C69 0.054(9) 0.133(15) 0.054(9) 0.004(9) 0.017(7) -0.011(9) C70 0.046(9) 0.102(12) 0.116(13) 0.049(10) 0.019(9) 0.001(8) C71 0.066(12) 0.17(2) 0.18(2) 0.108(17) 0.049(13) 0.014(12) C72 0.064(16) 0.20(3) 0.38(5) 0.17(3) 0.08(2) 0.017(16) C73 0.062(14) 0.15(2) 0.27(4) 0.08(2) -0.003(19) 0.012(13) C74 0.048(10) 0.106(14) 0.22(2) 0.062(15) -0.045(13) -0.023(9) C75 0.096(15) 0.18(2) 0.085(13) 0.000(13) 0.020(11) 0.029(14) C76 0.093(16) 0.20(2) 0.135(19) 0.051(17) 0.062(14) 0.042(15) C77 0.069(12) 0.123(15) 0.124(17) 0.038(13) 0.017(11) 0.027(10) C78 0.121(16) 0.095(13) 0.073(11) 0.021(9) 0.014(11) 0.017(11) C79 0.088(12) 0.098(12) 0.095(13) 0.014(10) 0.041(11) 0.010(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C2 1.775(17) . ? Fe1 C1 1.784(17) . ? Fe1 P1 2.196(4) . ? Fe1 Se1 2.356(2) . ? Fe1 Se2 2.359(2) . ? Fe1 Fe2 2.613(3) . ? Fe2 C4 1.772(17) . ? Fe2 C5 1.777(18) . ? Fe2 C3 1.782(15) . ? Fe2 Se2 2.347(2) . ? Fe2 Se1 2.383(2) . ? Fe2 Fe3 2.640(3) . ? Fe3 C6 1.787(17) . ? Fe3 C7 1.798(18) . ? Fe3 P2 2.229(4) . ? Fe3 Se1 2.334(2) . ? Fe3 Se2 2.358(2) . ? Fe4 C25 2.007(15) . ? Fe4 C29 2.023(16) . ? Fe4 C28 2.026(15) . ? Fe4 C27 2.027(18) . ? Fe4 C20 2.024(13) . ? Fe4 C22 2.026(15) . ? Fe4 C26 2.039(16) . ? Fe4 C21 2.037(13) . ? Fe4 C24 2.040(14) . ? Fe4 C23 2.087(19) . ? Fe5 C34 2.023(13) . ? Fe5 C36 2.019(16) . ? Fe5 C31 2.019(14) . ? Fe5 C37 2.029(16) . ? Fe5 C30 2.026(13) . ? Fe5 C32 2.031(16) . ? Fe5 C38 2.033(18) . ? Fe5 C39 2.038(17) . ? Fe5 C35 2.038(17) . ? Fe5 C33 2.052(13) . ? Fe6 C44 1.95(3) . ? Fe6 C40 1.965(16) . ? Fe6 C46 1.91(2) . ? Fe6 C42 1.97(2) . ? Fe6 C47 1.94(2) . ? Fe6 C41 2.012(15) . ? Fe6 C45 1.99(3) . ? Fe6 C48 2.03(2) . ? Fe6 C43 2.06(3) . ? Fe6 C49 2.06(3) . ? Fe7 C56 1.98(3) . ? Fe7 C58 2.00(2) . ? Fe7 C54 2.00(2) . ? Fe7 C55 2.00(3) . ? Fe7 C57 2.03(2) . ? Fe7 C53 2.03(2) . ? Fe7 C59 2.03(3) . ? Fe7 C51 2.021(18) . ? Fe7 C50 2.022(18) . ? Fe7 C52 2.06(2) . ? Fe8 C68 2.023(14) . ? Fe8 C61 2.029(14) . ? Fe8 C60 2.034(13) . ? Fe8 C65 2.037(15) . ? Fe8 C66 2.039(14) . ? Fe8 C69 2.047(14) . ? Fe8 C67 2.048(13) . ? Fe8 C64 2.062(14) . ? Fe8 C63 2.065(15) . ? Fe8 C62 2.073(15) . ? Fe9 C71 1.985(18) . ? Fe9 C74 1.99(3) . ? Fe9 C73 2.00(3) . ? Fe9 C79 2.012(17) . ? Fe9 C76 2.02(2) . ? Fe9 C70 2.030(16) . ? Fe9 C78 2.034(16) . ? Fe9 C72 2.03(2) . ? Fe9 C75 2.04(2) . ? Fe9 C77 2.046(16) . ? P1 C10 1.714(16) . ? P1 C8 1.758(14) . ? P1 C12 1.763(15) . ? P2 C18 1.726(13) . ? P2 C14 1.739(15) . ? P2 C16 1.786(15) . ? O1 C1 1.121(16) . ? O2 C2 1.139(16) . ? O3 C3 1.125(15) . ? O4 C4 1.158(17) . ? O5 C5 1.152(18) . ? O6 C6 1.130(17) . ? O7 C7 1.137(17) . ? C8 C9 1.177(16) . ? C9 C20 1.455(18) . ? C10 C11 1.237(18) . ? C11 C30 1.44(2) . ? C12 C13 1.164(17) . ? C13 C40 1.42(2) . ? C14 C15 1.191(18) . ? C15 C50 1.44(2) . ? C16 C17 1.148(17) . ? C17 C60 1.437(19) . ? C18 C19 1.220(17) . ? C19 C70 1.418(19) . ? C20 C21 1.419(18) . ? C20 C24 1.457(18) . ? C21 C22 1.40(2) . ? C21 H21 0.9500 . ? C22 C23 1.42(2) . ? C22 H22 0.9500 . ? C23 C24 1.41(2) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C29 1.37(2) . ? C25 C26 1.39(2) . ? C25 H25 0.9500 . ? C26 C27 1.43(2) . ? C26 H26 0.9500 . ? C27 C28 1.40(2) . ? C27 H27 0.9500 . ? C28 C29 1.40(2) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.403(18) . ? C30 C34 1.403(17) . ? C31 C32 1.38(2) . ? C31 H31 0.9500 . ? C32 C33 1.39(2) . ? C32 H32 0.9500 . ? C33 C34 1.377(19) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C39 1.37(3) . ? C35 C36 1.39(3) . ? C35 H35 0.9500 . ? C36 C37 1.42(3) . ? C36 H36 0.9500 . ? C37 C38 1.37(3) . ? C37 H37 0.9500 . ? C38 C39 1.39(2) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.42(2) . ? C40 C44 1.41(3) . ? C41 C42 1.34(2) . ? C41 H41 0.9500 . ? C42 C43 1.51(3) . ? C42 H42 0.9500 . ? C43 C44 1.43(3) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C46 1.339(19) . ? C45 C49 1.339(19) . ? C45 H45 0.9500 . ? C46 C47 1.34(2) . ? C46 H46 0.9476 . ? C47 C48 1.339(19) . ? C47 H47 0.9476 . ? C48 C49 1.339(19) . ? C48 H48 0.9476 . ? C49 H49 0.9476 . ? C50 C51 1.39(2) . ? C50 C54 1.42(2) . ? C51 C52 1.44(3) . ? C51 H51 0.9500 . ? C52 C53 1.34(3) . ? C52 H52 0.9500 . ? C53 C54 1.38(2) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.23(3) . ? C55 C59 1.32(4) . ? C55 H55 0.9500 . ? C56 C57 1.35(4) . ? C56 H56 0.9500 . ? C57 C58 1.36(4) . ? C57 H57 0.9500 . ? C58 C59 1.37(4) . ? C58 H58 0.9500 . ? C59 H59 0.9500 . ? C60 C61 1.403(18) . ? C60 C64 1.43(2) . ? C61 C62 1.43(2) . ? C61 H61 0.9500 . ? C62 C63 1.39(2) . ? C62 H62 0.9500 . ? C63 C64 1.44(2) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C66 1.41(2) . ? C65 C69 1.42(2) . ? C65 H65 0.9500 . ? C66 C67 1.359(19) . ? C66 H66 0.9500 . ? C67 C68 1.42(2) . ? C67 H67 0.9500 . ? C68 C69 1.40(2) . ? C68 H68 0.9500 . ? C69 H69 0.9500 . ? C70 C74 1.40(2) . ? C70 C71 1.42(2) . ? C71 C72 1.42(3) . ? C71 H71 0.9500 . ? C72 C73 1.39(4) . ? C72 H72 0.9500 . ? C73 C74 1.36(3) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 C79 1.39(2) . ? C75 C76 1.44(3) . ? C75 H75 0.9500 . ? C76 C77 1.40(3) . ? C76 H76 0.9500 . ? C77 C78 1.42(2) . ? C77 H77 0.9500 . ? C78 C79 1.40(2) . ? C78 H78 0.9500 . ? C79 H79 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 C2 Fe1 C1 94.9(7) . . ? C2 Fe1 P1 88.7(5) . . ? C1 Fe1 P1 98.5(5) . . ? C2 Fe1 Se1 93.6(5) . . ? C1 Fe1 Se1 101.3(5) . . ? P1 Fe1 Se1 159.86(14) . . ? C2 Fe1 Se2 169.2(5) . . ? C1 Fe1 Se2 95.6(5) . . ? P1 Fe1 Se2 92.33(11) . . ? Se1 Fe1 Se2 81.81(7) . . ? C2 Fe1 Fe2 113.3(5) . . ? C1 Fe1 Fe2 144.0(5) . . ? P1 Fe1 Fe2 103.81(12) . . ? Se1 Fe1 Fe2 57.03(7) . . ? Se2 Fe1 Fe2 56.06(7) . . ? C4 Fe2 C5 97.8(8) . . ? C4 Fe2 C3 104.2(7) . . ? C5 Fe2 C3 92.3(7) . . ? C4 Fe2 Se2 121.6(5) . . ? C5 Fe2 Se2 86.8(5) . . ? C3 Fe2 Se2 133.9(4) . . ? C4 Fe2 Se1 94.9(6) . . ? C5 Fe2 Se1 166.0(5) . . ? C3 Fe2 Se1 90.4(5) . . ? Se2 Fe2 Se1 81.47(7) . . ? C4 Fe2 Fe1 150.8(6) . . ? C5 Fe2 Fe1 110.8(6) . . ? C3 Fe2 Fe1 81.4(4) . . ? Se2 Fe2 Fe1 56.47(7) . . ? Se1 Fe2 Fe1 56.05(6) . . ? C4 Fe2 Fe3 74.4(5) . . ? C5 Fe2 Fe3 123.2(5) . . ? C3 Fe2 Fe3 144.5(5) . . ? Se2 Fe2 Fe3 56.05(7) . . ? Se1 Fe2 Fe3 55.09(6) . . ? Fe1 Fe2 Fe3 84.59(8) . . ? C6 Fe3 C7 98.2(7) . . ? C6 Fe3 P2 91.2(5) . . ? C7 Fe3 P2 98.4(5) . . ? C6 Fe3 Se1 92.9(5) . . ? C7 Fe3 Se1 95.9(5) . . ? P2 Fe3 Se1 164.45(12) . . ? C6 Fe3 Se2 169.9(6) . . ? C7 Fe3 Se2 91.1(5) . . ? P2 Fe3 Se2 91.22(11) . . ? Se1 Fe3 Se2 82.29(7) . . ? C6 Fe3 Fe2 114.3(6) . . ? C7 Fe3 Fe2 137.0(5) . . ? P2 Fe3 Fe2 107.91(11) . . ? Se1 Fe3 Fe2 56.85(7) . . ? Se2 Fe3 Fe2 55.68(6) . . ? C25 Fe4 C29 39.9(6) . . ? C25 Fe4 C28 67.7(7) . . ? C29 Fe4 C28 40.6(6) . . ? C25 Fe4 C27 67.8(8) . . ? C29 Fe4 C27 67.9(7) . . ? C28 Fe4 C27 40.6(6) . . ? C25 Fe4 C20 159.6(8) . . ? C29 Fe4 C20 124.1(6) . . ? C28 Fe4 C20 108.2(6) . . ? C27 Fe4 C20 123.1(7) . . ? C25 Fe4 C22 121.5(7) . . ? C29 Fe4 C22 154.3(8) . . ? C28 Fe4 C22 164.6(9) . . ? C27 Fe4 C22 128.2(8) . . ? C20 Fe4 C22 67.5(6) . . ? C25 Fe4 C26 40.3(7) . . ? C29 Fe4 C26 68.2(7) . . ? C28 Fe4 C26 69.0(7) . . ? C27 Fe4 C26 41.3(7) . . ? C20 Fe4 C26 159.0(8) . . ? C22 Fe4 C26 109.3(7) . . ? C25 Fe4 C21 157.2(7) . . ? C29 Fe4 C21 162.4(6) . . ? C28 Fe4 C21 126.7(7) . . ? C27 Fe4 C21 110.4(7) . . ? C20 Fe4 C21 40.9(5) . . ? C22 Fe4 C21 40.4(6) . . ? C26 Fe4 C21 123.0(7) . . ? C25 Fe4 C24 121.0(8) . . ? C29 Fe4 C24 104.3(7) . . ? C28 Fe4 C24 119.5(6) . . ? C27 Fe4 C24 156.9(7) . . ? C20 Fe4 C24 42.0(5) . . ? C22 Fe4 C24 68.1(7) . . ? C26 Fe4 C24 158.1(8) . . ? C21 Fe4 C24 70.1(6) . . ? C25 Fe4 C23 106.1(8) . . ? C29 Fe4 C23 118.3(8) . . ? C28 Fe4 C23 153.7(8) . . ? C27 Fe4 C23 162.9(8) . . ? C20 Fe4 C23 68.1(6) . . ? C22 Fe4 C23 40.2(7) . . ? C26 Fe4 C23 123.8(8) . . ? C21 Fe4 C23 68.7(7) . . ? C24 Fe4 C23 40.0(6) . . ? C34 Fe5 C36 161.1(10) . . ? C34 Fe5 C31 68.4(6) . . ? C36 Fe5 C31 122.6(9) . . ? C34 Fe5 C37 123.8(8) . . ? C36 Fe5 C37 41.0(8) . . ? C31 Fe5 C37 159.4(9) . . ? C34 Fe5 C30 40.6(5) . . ? C36 Fe5 C30 157.4(10) . . ? C31 Fe5 C30 40.6(5) . . ? C37 Fe5 C30 159.2(10) . . ? C34 Fe5 C32 66.8(7) . . ? C36 Fe5 C32 110.6(8) . . ? C31 Fe5 C32 39.8(6) . . ? C37 Fe5 C32 125.3(9) . . ? C30 Fe5 C32 66.8(6) . . ? C34 Fe5 C38 110.7(8) . . ? C36 Fe5 C38 65.3(9) . . ? C31 Fe5 C38 158.3(8) . . ? C37 Fe5 C38 39.3(8) . . ? C30 Fe5 C38 124.4(8) . . ? C32 Fe5 C38 161.3(9) . . ? C34 Fe5 C39 123.8(9) . . ? C36 Fe5 C39 66.1(9) . . ? C31 Fe5 C39 121.1(7) . . ? C37 Fe5 C39 68.3(8) . . ? C30 Fe5 C39 107.1(7) . . ? C32 Fe5 C39 157.2(9) . . ? C38 Fe5 C39 40.0(7) . . ? C34 Fe5 C35 157.5(8) . . ? C36 Fe5 C35 40.1(8) . . ? C31 Fe5 C35 105.7(8) . . ? C37 Fe5 C35 69.3(8) . . ? C30 Fe5 C35 120.9(8) . . ? C32 Fe5 C35 123.3(9) . . ? C38 Fe5 C35 66.4(9) . . ? C39 Fe5 C35 39.3(8) . . ? C34 Fe5 C33 39.5(5) . . ? C36 Fe5 C33 126.5(9) . . ? C31 Fe5 C33 67.6(7) . . ? C37 Fe5 C33 110.1(7) . . ? C30 Fe5 C33 67.0(5) . . ? C32 Fe5 C33 39.8(7) . . ? C38 Fe5 C33 126.4(8) . . ? C39 Fe5 C33 160.3(10) . . ? C35 Fe5 C33 160.1(9) . . ? C44 Fe6 C40 42.1(8) . . ? C44 Fe6 C46 159.5(12) . . ? C40 Fe6 C46 158.3(11) . . ? C44 Fe6 C42 74.6(9) . . ? C40 Fe6 C42 71.5(8) . . ? C46 Fe6 C42 107.1(10) . . ? C44 Fe6 C47 123.1(13) . . ? C40 Fe6 C47 153.3(11) . . ? C46 Fe6 C47 40.7(6) . . ? C42 Fe6 C47 131.9(14) . . ? C44 Fe6 C41 70.3(8) . . ? C40 Fe6 C41 41.9(6) . . ? C46 Fe6 C41 124.2(10) . . ? C42 Fe6 C41 39.2(7) . . ? C47 Fe6 C41 164.5(11) . . ? C44 Fe6 C45 158.3(12) . . ? C40 Fe6 C45 119.7(11) . . ? C46 Fe6 C45 40.1(6) . . ? C42 Fe6 C45 114.5(12) . . ? C47 Fe6 C45 66.9(9) . . ? C41 Fe6 C45 103.6(11) . . ? C44 Fe6 C48 109.1(11) . . ? C40 Fe6 C48 116.8(10) . . ? C46 Fe6 C48 66.5(9) . . ? C42 Fe6 C48 171.1(13) . . ? C47 Fe6 C48 39.3(7) . . ? C41 Fe6 C48 149.4(14) . . ? C45 Fe6 C48 65.1(9) . . ? C44 Fe6 C43 41.8(8) . . ? C40 Fe6 C43 68.7(8) . . ? C46 Fe6 C43 126.1(12) . . ? C42 Fe6 C43 44.0(9) . . ? C47 Fe6 C43 116.8(16) . . ? C41 Fe6 C43 66.8(8) . . ? C45 Fe6 C43 156.1(12) . . ? C48 Fe6 C43 134.0(16) . . ? C44 Fe6 C49 124.0(11) . . ? C40 Fe6 C49 102.7(9) . . ? C46 Fe6 C49 65.9(9) . . ? C42 Fe6 C49 146.4(15) . . ? C47 Fe6 C49 65.4(9) . . ? C41 Fe6 C49 115.3(12) . . ? C45 Fe6 C49 38.5(6) . . ? C48 Fe6 C49 38.1(6) . . ? C43 Fe6 C49 165.3(13) . . ? C56 Fe7 C58 65.3(13) . . ? C56 Fe7 C54 173.4(12) . . ? C58 Fe7 C54 110.4(10) . . ? C56 Fe7 C55 36.1(10) . . ? C58 Fe7 C55 64.5(11) . . ? C54 Fe7 C55 147.9(13) . . ? C56 Fe7 C57 39.2(11) . . ? C58 Fe7 C57 39.5(11) . . ? C54 Fe7 C57 134.3(13) . . ? C55 Fe7 C57 63.4(11) . . ? C56 Fe7 C53 136.2(11) . . ? C58 Fe7 C53 116.1(12) . . ? C54 Fe7 C53 40.0(7) . . ? C55 Fe7 C53 172.1(14) . . ? C57 Fe7 C53 111.6(9) . . ? C56 Fe7 C59 63.8(11) . . ? C58 Fe7 C59 39.9(11) . . ? C54 Fe7 C59 116.6(11) . . ? C55 Fe7 C59 38.1(11) . . ? C57 Fe7 C59 65.8(10) . . ? C53 Fe7 C59 147.2(16) . . ? C56 Fe7 C51 116.9(13) . . ? C58 Fe7 C51 173.2(16) . . ? C54 Fe7 C51 68.1(8) . . ? C55 Fe7 C51 113.1(11) . . ? C57 Fe7 C51 146.1(14) . . ? C53 Fe7 C51 67.2(9) . . ? C59 Fe7 C51 134.3(14) . . ? C56 Fe7 C50 145.3(12) . . ? C58 Fe7 C50 134.5(14) . . ? C54 Fe7 C50 41.3(6) . . ? C55 Fe7 C50 117.8(11) . . ? C57 Fe7 C50 173.6(14) . . ? C53 Fe7 C50 67.9(7) . . ? C59 Fe7 C50 110.9(9) . . ? C51 Fe7 C50 40.1(6) . . ? C56 Fe7 C52 113.8(12) . . ? C58 Fe7 C52 144.8(15) . . ? C54 Fe7 C52 66.5(9) . . ? C55 Fe7 C52 137.0(14) . . ? C57 Fe7 C52 116.0(11) . . ? C53 Fe7 C52 38.1(9) . . ? C59 Fe7 C52 174.4(17) . . ? C51 Fe7 C52 41.3(7) . . ? C50 Fe7 C52 67.9(7) . . ? C68 Fe8 C61 163.8(6) . . ? C68 Fe8 C60 154.8(7) . . ? C61 Fe8 C60 40.4(5) . . ? C68 Fe8 C65 68.5(7) . . ? C61 Fe8 C65 119.7(7) . . ? C60 Fe8 C65 105.7(6) . . ? C68 Fe8 C66 66.7(6) . . ? C61 Fe8 C66 109.5(7) . . ? C60 Fe8 C66 125.5(6) . . ? C65 Fe8 C66 40.3(6) . . ? C68 Fe8 C69 40.2(6) . . ? C61 Fe8 C69 154.6(6) . . ? C60 Fe8 C69 119.5(6) . . ? C65 Fe8 C69 40.8(6) . . ? C66 Fe8 C69 66.8(7) . . ? C68 Fe8 C67 40.7(6) . . ? C61 Fe8 C67 126.5(6) . . ? C60 Fe8 C67 161.7(7) . . ? C65 Fe8 C67 67.9(6) . . ? C66 Fe8 C67 38.9(6) . . ? C69 Fe8 C67 67.6(6) . . ? C68 Fe8 C64 120.9(7) . . ? C61 Fe8 C64 67.8(6) . . ? C60 Fe8 C64 40.8(6) . . ? C65 Fe8 C64 124.2(6) . . ? C66 Fe8 C64 162.0(6) . . ? C69 Fe8 C64 107.5(6) . . ? C67 Fe8 C64 156.9(7) . . ? C68 Fe8 C63 110.5(7) . . ? C61 Fe8 C63 66.0(7) . . ? C60 Fe8 C63 67.7(6) . . ? C65 Fe8 C63 163.3(8) . . ? C66 Fe8 C63 155.8(7) . . ? C69 Fe8 C63 127.8(9) . . ? C67 Fe8 C63 123.0(6) . . ? C64 Fe8 C63 40.9(6) . . ? C68 Fe8 C62 126.5(6) . . ? C61 Fe8 C62 40.7(6) . . ? C60 Fe8 C62 69.1(6) . . ? C65 Fe8 C62 154.8(7) . . ? C66 Fe8 C62 121.5(7) . . ? C69 Fe8 C62 163.3(7) . . ? C67 Fe8 C62 109.0(6) . . ? C64 Fe8 C62 68.8(6) . . ? C63 Fe8 C62 39.2(6) . . ? C71 Fe9 C74 69.6(9) . . ? C71 Fe9 C73 70.7(10) . . ? C74 Fe9 C73 39.8(9) . . ? C71 Fe9 C79 121.9(8) . . ? C74 Fe9 C79 123.8(8) . . ? C73 Fe9 C79 158.3(11) . . ? C71 Fe9 C76 122.6(10) . . ? C74 Fe9 C76 157.6(9) . . ? C73 Fe9 C76 122.2(11) . . ? C79 Fe9 C76 68.3(8) . . ? C71 Fe9 C70 41.4(7) . . ? C74 Fe9 C70 40.7(6) . . ? C73 Fe9 C70 68.6(8) . . ? C79 Fe9 C70 108.0(6) . . ? C76 Fe9 C70 160.2(9) . . ? C71 Fe9 C78 158.0(8) . . ? C74 Fe9 C78 107.3(8) . . ? C73 Fe9 C78 121.7(10) . . ? C79 Fe9 C78 40.6(6) . . ? C76 Fe9 C78 68.6(8) . . ? C70 Fe9 C78 122.1(7) . . ? C71 Fe9 C72 41.4(9) . . ? C74 Fe9 C72 66.4(13) . . ? C73 Fe9 C72 40.4(12) . . ? C79 Fe9 C72 159.9(13) . . ? C76 Fe9 C72 109.0(11) . . ? C70 Fe9 C72 67.3(8) . . ? C78 Fe9 C72 158.8(12) . . ? C71 Fe9 C75 106.2(10) . . ? C74 Fe9 C75 159.5(8) . . ? C73 Fe9 C75 159.6(11) . . ? C79 Fe9 C75 40.1(7) . . ? C76 Fe9 C75 41.5(8) . . ? C70 Fe9 C75 123.1(8) . . ? C78 Fe9 C75 68.6(8) . . ? C72 Fe9 C75 124.5(14) . . ? C71 Fe9 C77 159.2(8) . . ? C74 Fe9 C77 122.3(8) . . ? C73 Fe9 C77 106.8(9) . . ? C79 Fe9 C77 68.0(7) . . ? C76 Fe9 C77 40.3(8) . . ? C70 Fe9 C77 158.2(8) . . ? C78 Fe9 C77 40.8(7) . . ? C72 Fe9 C77 123.8(9) . . ? C75 Fe9 C77 68.6(8) . . ? Fe3 Se1 Fe1 97.83(8) . . ? Fe3 Se1 Fe2 68.06(7) . . ? Fe1 Se1 Fe2 66.92(7) . . ? Fe2 Se2 Fe3 68.27(8) . . ? Fe2 Se2 Fe1 67.46(7) . . ? Fe3 Se2 Fe1 97.12(8) . . ? C10 P1 C8 103.3(6) . . ? C10 P1 C12 103.0(7) . . ? C8 P1 C12 102.1(6) . . ? C10 P1 Fe1 113.3(5) . . ? C8 P1 Fe1 116.6(5) . . ? C12 P1 Fe1 116.7(5) . . ? C18 P2 C14 104.2(7) . . ? C18 P2 C16 101.9(6) . . ? C14 P2 C16 101.3(7) . . ? C18 P2 Fe3 113.2(5) . . ? C14 P2 Fe3 118.8(5) . . ? C16 P2 Fe3 115.3(5) . . ? O1 C1 Fe1 178.3(15) . . ? O2 C2 Fe1 178.7(15) . . ? O3 C3 Fe2 175.0(13) . . ? O4 C4 Fe2 171.4(15) . . ? O5 C5 Fe2 177.8(16) . . ? O6 C6 Fe3 178.6(15) . . ? O7 C7 Fe3 178.6(15) . . ? C9 C8 P1 174.0(12) . . ? C8 C9 C20 175.3(14) . . ? C11 C10 P1 169.7(13) . . ? C10 C11 C30 177.3(14) . . ? C13 C12 P1 170.9(13) . . ? C12 C13 C40 178.2(17) . . ? C15 C14 P2 177.1(16) . . ? C14 C15 C50 176.2(17) . . ? C17 C16 P2 175.0(14) . . ? C16 C17 C60 177.6(17) . . ? C19 C18 P2 171.0(13) . . ? C18 C19 C70 179.9(18) . . ? C21 C20 C24 109.0(13) . . ? C21 C20 C9 127.2(13) . . ? C24 C20 C9 123.8(12) . . ? C21 C20 Fe4 70.0(8) . . ? C24 C20 Fe4 69.6(8) . . ? C9 C20 Fe4 127.3(9) . . ? C22 C21 C20 105.8(15) . . ? C22 C21 Fe4 69.4(9) . . ? C20 C21 Fe4 69.0(8) . . ? C22 C21 H21 127.1 . . ? C20 C21 H21 127.1 . . ? Fe4 C21 H21 126.0 . . ? C21 C22 C23 111.3(15) . . ? C21 C22 Fe4 70.2(8) . . ? C23 C22 Fe4 72.2(11) . . ? C21 C22 H22 124.3 . . ? C23 C22 H22 124.4 . . ? Fe4 C22 H22 124.8 . . ? C22 C23 C24 107.1(15) . . ? C22 C23 Fe4 67.6(10) . . ? C24 C23 Fe4 68.2(9) . . ? C22 C23 H23 126.4 . . ? C24 C23 H23 126.5 . . ? Fe4 C23 H23 129.3 . . ? C23 C24 C20 106.8(15) . . ? C23 C24 Fe4 71.8(10) . . ? C20 C24 Fe4 68.4(8) . . ? C23 C24 H24 126.6 . . ? C20 C24 H24 126.6 . . ? Fe4 C24 H24 124.8 . . ? C29 C25 C26 110.7(17) . . ? C29 C25 Fe4 70.7(9) . . ? C26 C25 Fe4 71.1(9) . . ? C29 C25 H25 124.6 . . ? C26 C25 H25 124.6 . . ? Fe4 C25 H25 125.2 . . ? C25 C26 C27 105.4(15) . . ? C25 C26 Fe4 68.6(10) . . ? C27 C26 Fe4 68.9(9) . . ? C25 C26 H26 127.3 . . ? C27 C26 H26 127.3 . . ? Fe4 C26 H26 126.6 . . ? C28 C27 C26 108.5(16) . . ? C28 C27 Fe4 69.7(10) . . ? C26 C27 Fe4 69.8(11) . . ? C28 C27 H27 125.8 . . ? C26 C27 H27 125.8 . . ? Fe4 C27 H27 126.3 . . ? C29 C28 C27 107.4(15) . . ? C29 C28 Fe4 69.6(9) . . ? C27 C28 Fe4 69.8(10) . . ? C29 C28 H28 126.3 . . ? C27 C28 H28 126.3 . . ? Fe4 C28 H28 125.9 . . ? C25 C29 C28 108.0(16) . . ? C25 C29 Fe4 69.4(10) . . ? C28 C29 Fe4 69.8(9) . . ? C25 C29 H29 126.0 . . ? C28 C29 H29 126.0 . . ? Fe4 C29 H29 126.3 . . ? C31 C30 C34 108.0(13) . . ? C31 C30 C11 125.8(13) . . ? C34 C30 C11 126.1(14) . . ? C31 C30 Fe5 69.4(8) . . ? C34 C30 Fe5 69.6(8) . . ? C11 C30 Fe5 123.4(9) . . ? C32 C31 C30 106.7(15) . . ? C32 C31 Fe5 70.6(9) . . ? C30 C31 Fe5 70.0(8) . . ? C32 C31 H31 126.6 . . ? C30 C31 H31 126.7 . . ? Fe5 C31 H31 124.4 . . ? C33 C32 C31 109.7(15) . . ? C33 C32 Fe5 70.9(10) . . ? C31 C32 Fe5 69.6(9) . . ? C33 C32 H32 125.1 . . ? C31 C32 H32 125.2 . . ? Fe5 C32 H32 126.0 . . ? C34 C33 C32 107.5(14) . . ? C34 C33 Fe5 69.1(8) . . ? C32 C33 Fe5 69.3(9) . . ? C34 C33 H33 126.2 . . ? C32 C33 H33 126.2 . . ? Fe5 C33 H33 126.9 . . ? C33 C34 C30 108.1(14) . . ? C33 C34 Fe5 71.4(8) . . ? C30 C34 Fe5 69.8(7) . . ? C33 C34 H34 126.0 . . ? C30 C34 H34 126.0 . . ? Fe5 C34 H34 124.5 . . ? C39 C35 C36 107(2) . . ? C39 C35 Fe5 70.4(11) . . ? C36 C35 Fe5 69.2(10) . . ? C39 C35 H35 126.8 . . ? C36 C35 H35 126.7 . . ? Fe5 C35 H35 125.3 . . ? C35 C36 C37 111(2) . . ? C35 C36 Fe5 70.7(10) . . ? C37 C36 Fe5 69.9(10) . . ? C35 C36 H36 124.6 . . ? C37 C36 H36 124.7 . . ? Fe5 C36 H36 126.4 . . ? C38 C37 C36 103.5(19) . . ? C38 C37 Fe5 70.5(10) . . ? C36 C37 Fe5 69.1(10) . . ? C38 C37 H37 128.3 . . ? C36 C37 H37 128.2 . . ? Fe5 C37 H37 123.9 . . ? C37 C38 C39 112(2) . . ? C37 C38 Fe5 70.2(11) . . ? C39 C38 Fe5 70.2(10) . . ? C37 C38 H38 124.2 . . ? C39 C38 H38 124.2 . . ? Fe5 C38 H38 127.1 . . ? C35 C39 C38 107.6(19) . . ? C35 C39 Fe5 70.3(11) . . ? C38 C39 Fe5 69.8(10) . . ? C35 C39 H39 126.2 . . ? C38 C39 H39 126.3 . . ? Fe5 C39 H39 125.3 . . ? C41 C40 C13 129.9(16) . . ? C41 C40 C44 107.7(14) . . ? C13 C40 C44 122.0(16) . . ? C41 C40 Fe6 70.9(9) . . ? C13 C40 Fe6 131.9(12) . . ? C44 C40 Fe6 68.4(12) . . ? C42 C41 C40 112.9(16) . . ? C42 C41 Fe6 68.7(11) . . ? C40 C41 Fe6 67.3(9) . . ? C42 C41 H41 123.5 . . ? C40 C41 H41 123.6 . . ? Fe6 C41 H41 132.7 . . ? C41 C42 C43 103.5(17) . . ? C41 C42 Fe6 72.1(12) . . ? C43 C42 Fe6 71.0(12) . . ? C41 C42 H42 128.3 . . ? C43 C42 H42 128.3 . . ? Fe6 C42 H42 120.8 . . ? C44 C43 C42 108(2) . . ? C44 C43 Fe6 65.2(15) . . ? C42 C43 Fe6 65.0(14) . . ? C44 C43 H43 126.2 . . ? C42 C43 H43 126.2 . . ? Fe6 C43 H43 135.5 . . ? C40 C44 C43 106.2(18) . . ? C40 C44 Fe6 69.5(14) . . ? C43 C44 Fe6 73.1(14) . . ? C40 C44 H44 126.9 . . ? C43 C44 H44 126.9 . . ? Fe6 C44 H44 122.3 . . ? C46 C45 C49 108.0 . . ? C46 C45 Fe6 66.8(11) . . ? C49 C45 Fe6 73.8(10) . . ? C46 C45 H45 127.0 . . ? C49 C45 H45 125.0 . . ? Fe6 C45 H45 125.1 . . ? C45 C46 C47 108.0 . . ? C45 C46 Fe6 73.1(12) . . ? C47 C46 Fe6 70.8(13) . . ? C45 C46 H46 126.0 . . ? C47 C46 H46 126.0 . . ? Fe6 C46 H46 121.8 . . ? C48 C47 C46 108.0 . . ? C48 C47 Fe6 74.2(10) . . ? C46 C47 Fe6 68.5(11) . . ? C48 C47 H47 126.0 . . ? C46 C47 H47 126.0 . . ? Fe6 C47 H47 122.9 . . ? C49 C48 C47 108.0 . . ? C49 C48 Fe6 72.1(12) . . ? C47 C48 Fe6 66.5(10) . . ? C49 C48 H48 126.0 . . ? C47 C48 H48 126.0 . . ? Fe6 C48 H48 126.8 . . ? C48 C49 C45 108.0 . . ? C48 C49 Fe6 69.7(12) . . ? C45 C49 Fe6 67.7(10) . . ? C48 C49 H49 126.0 . . ? C45 C49 H49 126.0 . . ? Fe6 C49 H49 128.1 . . ? C51 C50 C54 106.5(15) . . ? C51 C50 C15 128.3(16) . . ? C54 C50 C15 125.0(14) . . ? C51 C50 Fe7 69.9(11) . . ? C54 C50 Fe7 68.3(11) . . ? C15 C50 Fe7 123.8(13) . . ? C50 C51 C52 107.5(19) . . ? C50 C51 Fe7 70.0(11) . . ? C52 C51 Fe7 70.8(12) . . ? C50 C51 H51 126.2 . . ? C52 C51 H51 126.2 . . ? Fe7 C51 H51 124.6 . . ? C53 C52 C51 107.7(18) . . ? C53 C52 Fe7 69.8(14) . . ? C51 C52 Fe7 67.8(12) . . ? C53 C52 H52 126.2 . . ? C51 C52 H52 126.2 . . ? Fe7 C52 H52 127.8 . . ? C52 C53 C54 110.0(18) . . ? C52 C53 Fe7 72.1(17) . . ? C54 C53 Fe7 68.5(13) . . ? C52 C53 H53 125.0 . . ? C54 C53 H53 125.0 . . ? Fe7 C53 H53 125.9 . . ? C53 C54 C50 108.2(18) . . ? C53 C54 Fe7 71.5(15) . . ? C50 C54 Fe7 70.3(12) . . ? C53 C54 H54 125.9 . . ? C50 C54 H54 125.9 . . ? Fe7 C54 H54 123.9 . . ? C56 C55 C59 112(3) . . ? C56 C55 Fe7 71(2) . . ? C59 C55 Fe7 72(2) . . ? C56 C55 H55 123.8 . . ? C59 C55 H55 123.8 . . ? Fe7 C55 H55 124.5 . . ? C55 C56 C57 110(3) . . ? C55 C56 Fe7 73(2) . . ? C57 C56 Fe7 72.3(17) . . ? C55 C56 H56 124.8 . . ? C57 C56 H56 124.9 . . ? Fe7 C56 H56 121.7 . . ? C56 C57 C58 105(2) . . ? C56 C57 Fe7 68.5(18) . . ? C58 C57 Fe7 69.1(14) . . ? C56 C57 H57 127.4 . . ? C58 C57 H57 127.6 . . ? Fe7 C57 H57 126.4 . . ? C57 C58 C59 107(3) . . ? C57 C58 Fe7 71.4(17) . . ? C59 C58 Fe7 71.2(17) . . ? C57 C58 H58 126.3 . . ? C59 C58 H58 126.5 . . ? Fe7 C58 H58 122.7 . . ? C55 C59 C58 105(3) . . ? C55 C59 Fe7 70(2) . . ? C58 C59 Fe7 68.9(17) . . ? C55 C59 H59 127.5 . . ? C58 C59 H59 127.5 . . ? Fe7 C59 H59 125.4 . . ? C61 C60 C64 107.3(13) . . ? C61 C60 C17 127.4(15) . . ? C64 C60 C17 125.2(13) . . ? C61 C60 Fe8 69.6(8) . . ? C64 C60 Fe8 70.7(8) . . ? C17 C60 Fe8 122.3(10) . . ? C60 C61 C62 110.9(15) . . ? C60 C61 Fe8 70.0(8) . . ? C62 C61 Fe8 71.3(8) . . ? C60 C61 H61 124.6 . . ? C62 C61 H61 124.5 . . ? Fe8 C61 H61 125.8 . . ? C63 C62 C61 104.9(14) . . ? C63 C62 Fe8 70.1(9) . . ? C61 C62 Fe8 68.0(8) . . ? C63 C62 H62 127.5 . . ? C61 C62 H62 127.6 . . ? Fe8 C62 H62 125.9 . . ? C62 C63 C64 111.4(15) . . ? C62 C63 Fe8 70.7(10) . . ? C64 C63 Fe8 69.4(8) . . ? C62 C63 H63 124.3 . . ? C64 C63 H63 124.3 . . ? Fe8 C63 H63 127.2 . . ? C60 C64 C63 105.4(15) . . ? C60 C64 Fe8 68.5(8) . . ? C63 C64 Fe8 69.7(8) . . ? C60 C64 H64 127.3 . . ? C63 C64 H64 127.3 . . ? Fe8 C64 H64 126.1 . . ? C66 C65 C69 105.4(14) . . ? C66 C65 Fe8 69.9(8) . . ? C69 C65 Fe8 70.0(9) . . ? C66 C65 H65 127.3 . . ? C69 C65 H65 127.3 . . ? Fe8 C65 H65 124.5 . . ? C67 C66 C65 111.1(14) . . ? C67 C66 Fe8 70.9(8) . . ? C65 C66 Fe8 69.8(8) . . ? C67 C66 H66 124.4 . . ? C65 C66 H66 124.4 . . ? Fe8 C66 H66 126.5 . . ? C66 C67 C68 107.2(13) . . ? C66 C67 Fe8 70.2(8) . . ? C68 C67 Fe8 68.7(8) . . ? C66 C67 H67 126.4 . . ? C68 C67 H67 126.4 . . ? Fe8 C67 H67 126.3 . . ? C69 C68 C67 108.0(15) . . ? C69 C68 Fe8 70.8(8) . . ? C67 C68 Fe8 70.6(8) . . ? C69 C68 H68 126.0 . . ? C67 C68 H68 126.0 . . ? Fe8 C68 H68 124.2 . . ? C68 C69 C65 108.2(15) . . ? C68 C69 Fe8 69.0(8) . . ? C65 C69 Fe8 69.2(9) . . ? C68 C69 H69 125.9 . . ? C65 C69 H69 125.9 . . ? Fe8 C69 H69 127.5 . . ? C74 C70 C71 107.1(16) . . ? C74 C70 C19 128.5(17) . . ? C71 C70 C19 124.1(16) . . ? C74 C70 Fe9 68.0(11) . . ? C71 C70 Fe9 67.6(10) . . ? C19 C70 Fe9 124.8(12) . . ? C72 C71 C70 105(2) . . ? C72 C71 Fe9 71.2(12) . . ? C70 C71 Fe9 71.0(10) . . ? C72 C71 H71 127.6 . . ? C70 C71 H71 127.5 . . ? Fe9 C71 H71 122.1 . . ? C71 C72 C73 110(2) . . ? C71 C72 Fe9 67.4(12) . . ? C73 C72 Fe9 68.6(15) . . ? C71 C72 H72 124.9 . . ? C73 C72 H72 125.0 . . ? Fe9 C72 H72 130.7 . . ? C74 C73 C72 106(2) . . ? C74 C73 Fe9 69.5(15) . . ? C72 C73 Fe9 71(2) . . ? C74 C73 H73 126.8 . . ? C72 C73 H73 126.8 . . ? Fe9 C73 H73 124.4 . . ? C73 C74 C70 111(2) . . ? C73 C74 Fe9 70.7(18) . . ? C70 C74 Fe9 71.2(13) . . ? C73 C74 H74 124.5 . . ? C70 C74 H74 124.5 . . ? Fe9 C74 H74 125.1 . . ? C79 C75 C76 106.3(17) . . ? C79 C75 Fe9 69.0(11) . . ? C76 C75 Fe9 68.5(13) . . ? C79 C75 H75 126.9 . . ? C76 C75 H75 126.9 . . ? Fe9 C75 H75 127.2 . . ? C77 C76 C75 108.4(17) . . ? C77 C76 Fe9 71.0(12) . . ? C75 C76 Fe9 70.0(11) . . ? C77 C76 H76 125.8 . . ? C75 C76 H76 125.8 . . ? Fe9 C76 H76 124.8 . . ? C76 C77 C78 108.0(17) . . ? C76 C77 Fe9 68.7(11) . . ? C78 C77 Fe9 69.1(9) . . ? C76 C77 H77 126.0 . . ? C78 C77 H77 126.0 . . ? Fe9 C77 H77 127.8 . . ? C79 C78 C77 106.8(16) . . ? C79 C78 Fe9 68.9(9) . . ? C77 C78 Fe9 70.1(10) . . ? C79 C78 H78 126.6 . . ? C77 C78 H78 126.6 . . ? Fe9 C78 H78 126.0 . . ? C75 C79 C78 110.4(17) . . ? C75 C79 Fe9 70.8(12) . . ? C78 C79 Fe9 70.5(10) . . ? C75 C79 H79 124.8 . . ? C78 C79 H79 124.8 . . ? Fe9 C79 H79 125.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Fe1 Fe2 C4 -86.0(12) . . . . ? C1 Fe1 Fe2 C4 52.7(14) . . . . ? P1 Fe1 Fe2 C4 179.4(11) . . . . ? Se1 Fe1 Fe2 C4 -7.4(11) . . . . ? Se2 Fe1 Fe2 C4 96.0(11) . . . . ? C2 Fe1 Fe2 C5 106.9(7) . . . . ? C1 Fe1 Fe2 C5 -114.4(10) . . . . ? P1 Fe1 Fe2 C5 12.3(5) . . . . ? Se1 Fe1 Fe2 C5 -174.5(5) . . . . ? Se2 Fe1 Fe2 C5 -71.1(5) . . . . ? C2 Fe1 Fe2 C3 17.7(7) . . . . ? C1 Fe1 Fe2 C3 156.5(9) . . . . ? P1 Fe1 Fe2 C3 -76.9(5) . . . . ? Se1 Fe1 Fe2 C3 96.3(5) . . . . ? Se2 Fe1 Fe2 C3 -160.3(5) . . . . ? C2 Fe1 Fe2 Se2 178.0(5) . . . . ? C1 Fe1 Fe2 Se2 -43.2(8) . . . . ? P1 Fe1 Fe2 Se2 83.41(12) . . . . ? Se1 Fe1 Fe2 Se2 -103.40(8) . . . . ? C2 Fe1 Fe2 Se1 -78.6(5) . . . . ? C1 Fe1 Fe2 Se1 60.2(8) . . . . ? P1 Fe1 Fe2 Se1 -173.19(13) . . . . ? Se2 Fe1 Fe2 Se1 103.40(8) . . . . ? C2 Fe1 Fe2 Fe3 -129.6(5) . . . . ? C1 Fe1 Fe2 Fe3 9.1(8) . . . . ? P1 Fe1 Fe2 Fe3 135.80(12) . . . . ? Se1 Fe1 Fe2 Fe3 -51.01(7) . . . . ? Se2 Fe1 Fe2 Fe3 52.39(7) . . . . ? C4 Fe2 Fe3 C6 -30.9(8) . . . . ? C5 Fe2 Fe3 C6 -120.0(8) . . . . ? C3 Fe2 Fe3 C6 61.7(9) . . . . ? Se2 Fe2 Fe3 C6 -178.6(5) . . . . ? Se1 Fe2 Fe3 C6 76.8(5) . . . . ? Fe1 Fe2 Fe3 C6 128.6(5) . . . . ? C4 Fe2 Fe3 C7 -166.4(9) . . . . ? C5 Fe2 Fe3 C7 104.5(9) . . . . ? C3 Fe2 Fe3 C7 -73.9(10) . . . . ? Se2 Fe2 Fe3 C7 45.9(7) . . . . ? Se1 Fe2 Fe3 C7 -58.7(7) . . . . ? Fe1 Fe2 Fe3 C7 -6.9(7) . . . . ? C4 Fe2 Fe3 P2 68.9(6) . . . . ? C5 Fe2 Fe3 P2 -20.3(7) . . . . ? C3 Fe2 Fe3 P2 161.4(8) . . . . ? Se2 Fe2 Fe3 P2 -78.84(12) . . . . ? Se1 Fe2 Fe3 P2 176.57(13) . . . . ? Fe1 Fe2 Fe3 P2 -131.60(12) . . . . ? C4 Fe2 Fe3 Se1 -107.7(6) . . . . ? C5 Fe2 Fe3 Se1 163.2(7) . . . . ? C3 Fe2 Fe3 Se1 -15.2(8) . . . . ? Se2 Fe2 Fe3 Se1 104.59(8) . . . . ? Fe1 Fe2 Fe3 Se1 51.83(7) . . . . ? C4 Fe2 Fe3 Se2 147.7(6) . . . . ? C5 Fe2 Fe3 Se2 58.6(7) . . . . ? C3 Fe2 Fe3 Se2 -119.8(8) . . . . ? Se1 Fe2 Fe3 Se2 -104.59(8) . . . . ? Fe1 Fe2 Fe3 Se2 -52.76(7) . . . . ? C6 Fe3 Se1 Fe1 -178.5(5) . . . . ? C7 Fe3 Se1 Fe1 82.9(5) . . . . ? P2 Fe3 Se1 Fe1 -73.4(5) . . . . ? Se2 Fe3 Se1 Fe1 -7.42(8) . . . . ? Fe2 Fe3 Se1 Fe1 -61.19(8) . . . . ? C6 Fe3 Se1 Fe2 -117.3(5) . . . . ? C7 Fe3 Se1 Fe2 144.1(5) . . . . ? P2 Fe3 Se1 Fe2 -12.3(5) . . . . ? Se2 Fe3 Se1 Fe2 53.76(7) . . . . ? C2 Fe1 Se1 Fe3 177.6(5) . . . . ? C1 Fe1 Se1 Fe3 -86.7(5) . . . . ? P1 Fe1 Se1 Fe3 81.6(4) . . . . ? Se2 Fe1 Se1 Fe3 7.43(8) . . . . ? Fe2 Fe1 Se1 Fe3 62.06(8) . . . . ? C2 Fe1 Se1 Fe2 115.5(5) . . . . ? C1 Fe1 Se1 Fe2 -148.7(5) . . . . ? P1 Fe1 Se1 Fe2 19.5(4) . . . . ? Se2 Fe1 Se1 Fe2 -54.63(7) . . . . ? C4 Fe2 Se1 Fe3 67.0(5) . . . . ? C5 Fe2 Se1 Fe3 -88(2) . . . . ? C3 Fe2 Se1 Fe3 171.3(4) . . . . ? Se2 Fe2 Se1 Fe3 -54.27(7) . . . . ? Fe1 Fe2 Se1 Fe3 -109.35(8) . . . . ? C4 Fe2 Se1 Fe1 176.4(5) . . . . ? C5 Fe2 Se1 Fe1 22(2) . . . . ? C3 Fe2 Se1 Fe1 -79.4(4) . . . . ? Se2 Fe2 Se1 Fe1 55.08(7) . . . . ? Fe3 Fe2 Se1 Fe1 109.35(8) . . . . ? C4 Fe2 Se2 Fe3 -37.2(7) . . . . ? C5 Fe2 Se2 Fe3 -134.3(5) . . . . ? C3 Fe2 Se2 Fe3 135.6(7) . . . . ? Se1 Fe2 Se2 Fe3 53.37(7) . . . . ? Fe1 Fe2 Se2 Fe3 108.05(8) . . . . ? C4 Fe2 Se2 Fe1 -145.2(7) . . . . ? C5 Fe2 Se2 Fe1 117.6(5) . . . . ? C3 Fe2 Se2 Fe1 27.6(7) . . . . ? Se1 Fe2 Se2 Fe1 -54.68(7) . . . . ? Fe3 Fe2 Se2 Fe1 -108.05(8) . . . . ? C6 Fe3 Se2 Fe2 7(3) . . . . ? C7 Fe3 Se2 Fe2 -150.6(5) . . . . ? P2 Fe3 Se2 Fe2 110.97(11) . . . . ? Se1 Fe3 Se2 Fe2 -54.85(7) . . . . ? C6 Fe3 Se2 Fe1 70(3) . . . . ? C7 Fe3 Se2 Fe1 -88.4(5) . . . . ? P2 Fe3 Se2 Fe1 173.22(11) . . . . ? Se1 Fe3 Se2 Fe1 7.40(8) . . . . ? Fe2 Fe3 Se2 Fe1 62.25(8) . . . . ? C2 Fe1 Se2 Fe2 -10(2) . . . . ? C1 Fe1 Se2 Fe2 156.2(5) . . . . ? P1 Fe1 Se2 Fe2 -105.10(12) . . . . ? Se1 Fe1 Se2 Fe2 55.54(7) . . . . ? C2 Fe1 Se2 Fe3 -73(2) . . . . ? C1 Fe1 Se2 Fe3 93.3(5) . . . . ? P1 Fe1 Se2 Fe3 -167.98(12) . . . . ? Se1 Fe1 Se2 Fe3 -7.34(8) . . . . ? Fe2 Fe1 Se2 Fe3 -62.88(8) . . . . ? C2 Fe1 P1 C10 52.7(7) . . . . ? C1 Fe1 P1 C10 -42.0(7) . . . . ? Se1 Fe1 P1 C10 149.6(5) . . . . ? Se2 Fe1 P1 C10 -138.0(5) . . . . ? Fe2 Fe1 P1 C10 166.4(5) . . . . ? C2 Fe1 P1 C8 -66.9(7) . . . . ? C1 Fe1 P1 C8 -161.7(7) . . . . ? Se1 Fe1 P1 C8 29.9(7) . . . . ? Se2 Fe1 P1 C8 102.3(5) . . . . ? Fe2 Fe1 P1 C8 46.7(5) . . . . ? C2 Fe1 P1 C12 172.2(7) . . . . ? C1 Fe1 P1 C12 77.4(8) . . . . ? Se1 Fe1 P1 C12 -91.0(6) . . . . ? Se2 Fe1 P1 C12 -18.6(5) . . . . ? Fe2 Fe1 P1 C12 -74.2(5) . . . . ? C6 Fe3 P2 C18 -99.4(8) . . . . ? C7 Fe3 P2 C18 -1.0(7) . . . . ? Se1 Fe3 P2 C18 155.2(6) . . . . ? Se2 Fe3 P2 C18 90.3(5) . . . . ? Fe2 Fe3 P2 C18 144.5(5) . . . . ? C6 Fe3 P2 C14 137.8(8) . . . . ? C7 Fe3 P2 C14 -123.7(8) . . . . ? Se1 Fe3 P2 C14 32.5(8) . . . . ? Se2 Fe3 P2 C14 -32.4(6) . . . . ? Fe2 Fe3 P2 C14 21.8(6) . . . . ? C6 Fe3 P2 C16 17.4(7) . . . . ? C7 Fe3 P2 C16 115.9(7) . . . . ? Se1 Fe3 P2 C16 -87.9(7) . . . . ? Se2 Fe3 P2 C16 -152.8(5) . . . . ? Fe2 Fe3 P2 C16 -98.7(5) . . . . ? C2 Fe1 C1 O1 -122(52) . . . . ? P1 Fe1 C1 O1 -33(52) . . . . ? Se1 Fe1 C1 O1 143(52) . . . . ? Se2 Fe1 C1 O1 60(52) . . . . ? Fe2 Fe1 C1 O1 95(52) . . . . ? C1 Fe1 C2 O2 128(72) . . . . ? P1 Fe1 C2 O2 30(72) . . . . ? Se1 Fe1 C2 O2 -130(72) . . . . ? Se2 Fe1 C2 O2 -66(73) . . . . ? Fe2 Fe1 C2 O2 -75(72) . . . . ? C4 Fe2 C3 O3 -18(16) . . . . ? C5 Fe2 C3 O3 81(16) . . . . ? Se2 Fe2 C3 O3 169(16) . . . . ? Se1 Fe2 C3 O3 -113(16) . . . . ? Fe1 Fe2 C3 O3 -168(16) . . . . ? Fe3 Fe2 C3 O3 -100(16) . . . . ? C5 Fe2 C4 O4 -72(12) . . . . ? C3 Fe2 C4 O4 23(12) . . . . ? Se2 Fe2 C4 O4 -163(11) . . . . ? Se1 Fe2 C4 O4 114(12) . . . . ? Fe1 Fe2 C4 O4 120(11) . . . . ? Fe3 Fe2 C4 O4 166(12) . . . . ? C4 Fe2 C5 O5 127(46) . . . . ? C3 Fe2 C5 O5 22(46) . . . . ? Se2 Fe2 C5 O5 -112(46) . . . . ? Se1 Fe2 C5 O5 -79(46) . . . . ? Fe1 Fe2 C5 O5 -60(46) . . . . ? Fe3 Fe2 C5 O5 -157(46) . . . . ? C7 Fe3 C6 O6 31(79) . . . . ? P2 Fe3 C6 O6 130(79) . . . . ? Se1 Fe3 C6 O6 -65(79) . . . . ? Se2 Fe3 C6 O6 -126(78) . . . . ? Fe2 Fe3 C6 O6 -120(79) . . . . ? C6 Fe3 C7 O7 -94(74) . . . . ? P2 Fe3 C7 O7 174(100) . . . . ? Se1 Fe3 C7 O7 0(74) . . . . ? Se2 Fe3 C7 O7 82(74) . . . . ? Fe2 Fe3 C7 O7 46(75) . . . . ? C10 P1 C8 C9 -123(12) . . . . ? C12 P1 C8 C9 130(12) . . . . ? Fe1 P1 C8 C9 2(13) . . . . ? P1 C8 C9 C20 174(11) . . . . ? C8 P1 C10 C11 117(7) . . . . ? C12 P1 C10 C11 -137(7) . . . . ? Fe1 P1 C10 C11 -10(7) . . . . ? P1 C10 C11 C30 -139(31) . . . . ? C10 P1 C12 C13 149(8) . . . . ? C8 P1 C12 C13 -104(9) . . . . ? Fe1 P1 C12 C13 24(9) . . . . ? P1 C12 C13 C40 89(50) . . . . ? C18 P2 C14 C15 159(27) . . . . ? C16 P2 C14 C15 53(27) . . . . ? Fe3 P2 C14 C15 -74(27) . . . . ? P2 C14 C15 C50 -135(28) . . . . ? C18 P2 C16 C17 139(16) . . . . ? C14 P2 C16 C17 -113(16) . . . . ? Fe3 P2 C16 C17 16(16) . . . . ? P2 C16 C17 C60 -60(45) . . . . ? C14 P2 C18 C19 159(8) . . . . ? C16 P2 C18 C19 -96(9) . . . . ? Fe3 P2 C18 C19 28(9) . . . . ? P2 C18 C19 C70 -27(100) . . . . ? C8 C9 C20 C21 -34(19) . . . . ? C8 C9 C20 C24 144(17) . . . . ? C8 C9 C20 Fe4 -127(18) . . . . ? C25 Fe4 C20 C21 159.5(19) . . . . ? C29 Fe4 C20 C21 -167.6(10) . . . . ? C28 Fe4 C20 C21 -125.5(10) . . . . ? C27 Fe4 C20 C21 -83.3(11) . . . . ? C22 Fe4 C20 C21 38.6(10) . . . . ? C26 Fe4 C20 C21 -47(2) . . . . ? C24 Fe4 C20 C21 120.3(12) . . . . ? C23 Fe4 C20 C21 82.2(10) . . . . ? C25 Fe4 C20 C24 39(2) . . . . ? C29 Fe4 C20 C24 72.2(11) . . . . ? C28 Fe4 C20 C24 114.2(9) . . . . ? C27 Fe4 C20 C24 156.4(9) . . . . ? C22 Fe4 C20 C24 -81.6(11) . . . . ? C26 Fe4 C20 C24 -167.1(17) . . . . ? C21 Fe4 C20 C24 -120.3(12) . . . . ? C23 Fe4 C20 C24 -38.1(10) . . . . ? C25 Fe4 C20 C9 -78(2) . . . . ? C29 Fe4 C20 C9 -45.4(14) . . . . ? C28 Fe4 C20 C9 -3.4(14) . . . . ? C27 Fe4 C20 C9 38.8(15) . . . . ? C22 Fe4 C20 C9 160.7(15) . . . . ? C26 Fe4 C20 C9 75(2) . . . . ? C21 Fe4 C20 C9 122.1(15) . . . . ? C24 Fe4 C20 C9 -117.6(15) . . . . ? C23 Fe4 C20 C9 -155.7(14) . . . . ? C24 C20 C21 C22 -1.1(16) . . . . ? C9 C20 C21 C22 177.7(13) . . . . ? Fe4 C20 C21 C22 -60.0(10) . . . . ? C24 C20 C21 Fe4 58.8(10) . . . . ? C9 C20 C21 Fe4 -122.3(14) . . . . ? C25 Fe4 C21 C22 -44(2) . . . . ? C29 Fe4 C21 C22 153(2) . . . . ? C28 Fe4 C21 C22 -168.3(11) . . . . ? C27 Fe4 C21 C22 -125.4(13) . . . . ? C20 Fe4 C21 C22 117.1(14) . . . . ? C26 Fe4 C21 C22 -81.1(13) . . . . ? C24 Fe4 C21 C22 79.2(12) . . . . ? C23 Fe4 C21 C22 36.3(11) . . . . ? C25 Fe4 C21 C20 -161.6(19) . . . . ? C29 Fe4 C21 C20 36(3) . . . . ? C28 Fe4 C21 C20 74.6(11) . . . . ? C27 Fe4 C21 C20 117.4(10) . . . . ? C22 Fe4 C21 C20 -117.1(14) . . . . ? C26 Fe4 C21 C20 161.8(10) . . . . ? C24 Fe4 C21 C20 -37.9(8) . . . . ? C23 Fe4 C21 C20 -80.8(10) . . . . ? C20 C21 C22 C23 -1.0(18) . . . . ? Fe4 C21 C22 C23 -60.8(13) . . . . ? C20 C21 C22 Fe4 59.8(10) . . . . ? C25 Fe4 C22 C21 161.4(11) . . . . ? C29 Fe4 C22 C21 -161.8(14) . . . . ? C28 Fe4 C22 C21 38(3) . . . . ? C27 Fe4 C22 C21 76.2(13) . . . . ? C20 Fe4 C22 C21 -39.1(9) . . . . ? C26 Fe4 C22 C21 118.6(11) . . . . ? C24 Fe4 C22 C21 -84.7(10) . . . . ? C23 Fe4 C22 C21 -121.4(15) . . . . ? C25 Fe4 C22 C23 -77.2(14) . . . . ? C29 Fe4 C22 C23 -40(2) . . . . ? C28 Fe4 C22 C23 159(2) . . . . ? C27 Fe4 C22 C23 -162.5(11) . . . . ? C20 Fe4 C22 C23 82.2(11) . . . . ? C26 Fe4 C22 C23 -120.0(12) . . . . ? C21 Fe4 C22 C23 121.4(15) . . . . ? C24 Fe4 C22 C23 36.7(10) . . . . ? C21 C22 C23 C24 3(2) . . . . ? Fe4 C22 C23 C24 -56.8(13) . . . . ? C21 C22 C23 Fe4 59.6(12) . . . . ? C25 Fe4 C23 C22 120.1(11) . . . . ? C29 Fe4 C23 C22 161.4(9) . . . . ? C28 Fe4 C23 C22 -167.7(13) . . . . ? C27 Fe4 C23 C22 54(3) . . . . ? C20 Fe4 C23 C22 -80.6(10) . . . . ? C26 Fe4 C23 C22 79.7(13) . . . . ? C21 Fe4 C23 C22 -36.5(9) . . . . ? C24 Fe4 C23 C22 -120.5(15) . . . . ? C25 Fe4 C23 C24 -119.3(11) . . . . ? C29 Fe4 C23 C24 -78.1(12) . . . . ? C28 Fe4 C23 C24 -47(2) . . . . ? C27 Fe4 C23 C24 174(2) . . . . ? C20 Fe4 C23 C24 39.9(9) . . . . ? C22 Fe4 C23 C24 120.5(15) . . . . ? C26 Fe4 C23 C24 -159.7(10) . . . . ? C21 Fe4 C23 C24 84.1(10) . . . . ? C22 C23 C24 C20 -3(2) . . . . ? Fe4 C23 C24 C20 -59.8(10) . . . . ? C22 C23 C24 Fe4 56.4(13) . . . . ? C21 C20 C24 C23 2.8(17) . . . . ? C9 C20 C24 C23 -176.0(14) . . . . ? Fe4 C20 C24 C23 62.0(12) . . . . ? C21 C20 C24 Fe4 -59.1(10) . . . . ? C9 C20 C24 Fe4 122.0(13) . . . . ? C25 Fe4 C24 C23 77.7(13) . . . . ? C29 Fe4 C24 C23 117.3(12) . . . . ? C28 Fe4 C24 C23 158.1(11) . . . . ? C27 Fe4 C24 C23 -175.7(16) . . . . ? C20 Fe4 C24 C23 -117.2(14) . . . . ? C22 Fe4 C24 C23 -36.8(10) . . . . ? C26 Fe4 C24 C23 50(2) . . . . ? C21 Fe4 C24 C23 -80.2(11) . . . . ? C25 Fe4 C24 C20 -165.1(9) . . . . ? C29 Fe4 C24 C20 -125.6(9) . . . . ? C28 Fe4 C24 C20 -84.7(10) . . . . ? C27 Fe4 C24 C20 -59(2) . . . . ? C22 Fe4 C24 C20 80.3(10) . . . . ? C26 Fe4 C24 C20 167.6(16) . . . . ? C21 Fe4 C24 C20 37.0(8) . . . . ? C23 Fe4 C24 C20 117.2(14) . . . . ? C28 Fe4 C25 C29 -37.8(11) . . . . ? C27 Fe4 C25 C29 -81.8(12) . . . . ? C20 Fe4 C25 C29 45(3) . . . . ? C22 Fe4 C25 C29 156.1(12) . . . . ? C26 Fe4 C25 C29 -121.1(17) . . . . ? C21 Fe4 C25 C29 -171.7(16) . . . . ? C24 Fe4 C25 C29 74.3(13) . . . . ? C23 Fe4 C25 C29 115.1(12) . . . . ? C29 Fe4 C25 C26 121.1(17) . . . . ? C28 Fe4 C25 C26 83.3(12) . . . . ? C27 Fe4 C25 C26 39.3(11) . . . . ? C20 Fe4 C25 C26 165.8(17) . . . . ? C22 Fe4 C25 C26 -82.8(14) . . . . ? C21 Fe4 C25 C26 -51(2) . . . . ? C24 Fe4 C25 C26 -164.6(11) . . . . ? C23 Fe4 C25 C26 -123.8(12) . . . . ? C29 C25 C26 C27 0(2) . . . . ? Fe4 C25 C26 C27 -59.5(11) . . . . ? C29 C25 C26 Fe4 59.8(13) . . . . ? C29 Fe4 C26 C25 -36.2(11) . . . . ? C28 Fe4 C26 C25 -79.9(12) . . . . ? C27 Fe4 C26 C25 -117.1(15) . . . . ? C20 Fe4 C26 C25 -166.2(15) . . . . ? C22 Fe4 C26 C25 116.4(12) . . . . ? C21 Fe4 C26 C25 159.1(11) . . . . ? C24 Fe4 C26 C25 37(2) . . . . ? C23 Fe4 C26 C25 74.1(14) . . . . ? C25 Fe4 C26 C27 117.1(15) . . . . ? C29 Fe4 C26 C27 80.9(10) . . . . ? C28 Fe4 C26 C27 37.2(10) . . . . ? C20 Fe4 C26 C27 -49(2) . . . . ? C22 Fe4 C26 C27 -126.5(11) . . . . ? C21 Fe4 C26 C27 -83.7(11) . . . . ? C24 Fe4 C26 C27 154.6(16) . . . . ? C23 Fe4 C26 C27 -168.8(11) . . . . ? C25 C26 C27 C28 0.1(19) . . . . ? Fe4 C26 C27 C28 -59.1(12) . . . . ? C25 C26 C27 Fe4 59.3(12) . . . . ? C25 Fe4 C27 C28 81.3(11) . . . . ? C29 Fe4 C27 C28 38.1(10) . . . . ? C20 Fe4 C27 C28 -79.2(11) . . . . ? C22 Fe4 C27 C28 -165.3(10) . . . . ? C26 Fe4 C27 C28 119.7(14) . . . . ? C21 Fe4 C27 C28 -123.1(10) . . . . ? C24 Fe4 C27 C28 -36(2) . . . . ? C23 Fe4 C27 C28 153(2) . . . . ? C25 Fe4 C27 C26 -38.5(10) . . . . ? C29 Fe4 C27 C26 -81.7(11) . . . . ? C28 Fe4 C27 C26 -119.7(15) . . . . ? C20 Fe4 C27 C26 161.1(10) . . . . ? C22 Fe4 C27 C26 75.0(12) . . . . ? C21 Fe4 C27 C26 117.1(10) . . . . ? C24 Fe4 C27 C26 -155.9(16) . . . . ? C23 Fe4 C27 C26 33(3) . . . . ? C26 C27 C28 C29 -0.5(19) . . . . ? Fe4 C27 C28 C29 -59.7(11) . . . . ? C26 C27 C28 Fe4 59.2(12) . . . . ? C25 Fe4 C28 C29 37.1(10) . . . . ? C27 Fe4 C28 C29 118.5(14) . . . . ? C20 Fe4 C28 C29 -121.5(10) . . . . ? C22 Fe4 C28 C29 167(2) . . . . ? C26 Fe4 C28 C29 80.6(11) . . . . ? C21 Fe4 C28 C29 -163.2(9) . . . . ? C24 Fe4 C28 C29 -76.9(11) . . . . ? C23 Fe4 C28 C29 -44.1(19) . . . . ? C25 Fe4 C28 C27 -81.3(12) . . . . ? C29 Fe4 C28 C27 -118.5(14) . . . . ? C20 Fe4 C28 C27 120.0(11) . . . . ? C22 Fe4 C28 C27 49(3) . . . . ? C26 Fe4 C28 C27 -37.8(10) . . . . ? C21 Fe4 C28 C27 78.3(12) . . . . ? C24 Fe4 C28 C27 164.6(10) . . . . ? C23 Fe4 C28 C27 -162.6(15) . . . . ? C26 C25 C29 C28 -1(2) . . . . ? Fe4 C25 C29 C28 59.4(12) . . . . ? C26 C25 C29 Fe4 -60.0(13) . . . . ? C27 C28 C29 C25 0.7(19) . . . . ? Fe4 C28 C29 C25 -59.1(12) . . . . ? C27 C28 C29 Fe4 59.8(11) . . . . ? C28 Fe4 C29 C25 119.3(16) . . . . ? C27 Fe4 C29 C25 81.3(13) . . . . ? C20 Fe4 C29 C25 -162.8(12) . . . . ? C22 Fe4 C29 C25 -53(2) . . . . ? C26 Fe4 C29 C25 36.6(12) . . . . ? C21 Fe4 C29 C25 169(2) . . . . ? C24 Fe4 C29 C25 -121.7(12) . . . . ? C23 Fe4 C29 C25 -81.2(14) . . . . ? C25 Fe4 C29 C28 -119.3(16) . . . . ? C27 Fe4 C29 C28 -38.1(10) . . . . ? C20 Fe4 C29 C28 77.9(11) . . . . ? C22 Fe4 C29 C28 -172.1(15) . . . . ? C26 Fe4 C29 C28 -82.7(11) . . . . ? C21 Fe4 C29 C28 50(3) . . . . ? C24 Fe4 C29 C28 119.0(9) . . . . ? C23 Fe4 C29 C28 159.5(10) . . . . ? C10 C11 C30 C31 121(35) . . . . ? C10 C11 C30 C34 -64(35) . . . . ? C10 C11 C30 Fe5 -152(35) . . . . ? C34 Fe5 C30 C31 -119.4(12) . . . . ? C36 Fe5 C30 C31 49(2) . . . . ? C37 Fe5 C30 C31 -168.1(18) . . . . ? C32 Fe5 C30 C31 -38.5(9) . . . . ? C38 Fe5 C30 C31 158.7(10) . . . . ? C39 Fe5 C30 C31 118.1(11) . . . . ? C35 Fe5 C30 C31 77.6(12) . . . . ? C33 Fe5 C30 C31 -81.9(10) . . . . ? C36 Fe5 C30 C34 168.9(19) . . . . ? C31 Fe5 C30 C34 119.4(12) . . . . ? C37 Fe5 C30 C34 -49(2) . . . . ? C32 Fe5 C30 C34 81.0(10) . . . . ? C38 Fe5 C30 C34 -81.9(12) . . . . ? C39 Fe5 C30 C34 -122.4(11) . . . . ? C35 Fe5 C30 C34 -163.0(11) . . . . ? C33 Fe5 C30 C34 37.5(9) . . . . ? C34 Fe5 C30 C11 120.5(16) . . . . ? C36 Fe5 C30 C11 -71(2) . . . . ? C31 Fe5 C30 C11 -120.1(16) . . . . ? C37 Fe5 C30 C11 72(2) . . . . ? C32 Fe5 C30 C11 -158.6(15) . . . . ? C38 Fe5 C30 C11 38.6(16) . . . . ? C39 Fe5 C30 C11 -1.9(15) . . . . ? C35 Fe5 C30 C11 -42.5(16) . . . . ? C33 Fe5 C30 C11 158.0(15) . . . . ? C34 C30 C31 C32 2.3(15) . . . . ? C11 C30 C31 C32 178.4(13) . . . . ? Fe5 C30 C31 C32 61.4(10) . . . . ? C34 C30 C31 Fe5 -59.1(9) . . . . ? C11 C30 C31 Fe5 117.0(13) . . . . ? C34 Fe5 C31 C32 -79.3(10) . . . . ? C36 Fe5 C31 C32 83.4(14) . . . . ? C37 Fe5 C31 C32 51(2) . . . . ? C30 Fe5 C31 C32 -116.9(13) . . . . ? C38 Fe5 C31 C32 -171.1(19) . . . . ? C39 Fe5 C31 C32 163.3(13) . . . . ? C35 Fe5 C31 C32 123.6(12) . . . . ? C33 Fe5 C31 C32 -36.6(9) . . . . ? C34 Fe5 C31 C30 37.5(8) . . . . ? C36 Fe5 C31 C30 -159.8(11) . . . . ? C37 Fe5 C31 C30 167.9(19) . . . . ? C32 Fe5 C31 C30 116.9(13) . . . . ? C38 Fe5 C31 C30 -54(2) . . . . ? C39 Fe5 C31 C30 -79.9(12) . . . . ? C35 Fe5 C31 C30 -119.5(11) . . . . ? C33 Fe5 C31 C30 80.3(9) . . . . ? C30 C31 C32 C33 -1.3(17) . . . . ? Fe5 C31 C32 C33 59.7(11) . . . . ? C30 C31 C32 Fe5 -61.0(9) . . . . ? C34 Fe5 C32 C33 -37.1(8) . . . . ? C36 Fe5 C32 C33 122.7(13) . . . . ? C31 Fe5 C32 C33 -120.6(13) . . . . ? C37 Fe5 C32 C33 78.9(13) . . . . ? C30 Fe5 C32 C33 -81.4(9) . . . . ? C38 Fe5 C32 C33 49(3) . . . . ? C39 Fe5 C32 C33 -160.2(19) . . . . ? C35 Fe5 C32 C33 165.8(11) . . . . ? C34 Fe5 C32 C31 83.5(9) . . . . ? C36 Fe5 C32 C31 -116.7(13) . . . . ? C37 Fe5 C32 C31 -160.4(12) . . . . ? C30 Fe5 C32 C31 39.2(9) . . . . ? C38 Fe5 C32 C31 170(2) . . . . ? C39 Fe5 C32 C31 -40(2) . . . . ? C35 Fe5 C32 C31 -73.6(13) . . . . ? C33 Fe5 C32 C31 120.6(13) . . . . ? C31 C32 C33 C34 -0.2(17) . . . . ? Fe5 C32 C33 C34 58.7(10) . . . . ? C31 C32 C33 Fe5 -58.9(11) . . . . ? C36 Fe5 C33 C34 162.5(12) . . . . ? C31 Fe5 C33 C34 -82.7(10) . . . . ? C37 Fe5 C33 C34 119.3(13) . . . . ? C30 Fe5 C33 C34 -38.5(9) . . . . ? C32 Fe5 C33 C34 -119.3(14) . . . . ? C38 Fe5 C33 C34 78.2(13) . . . . ? C39 Fe5 C33 C34 38(2) . . . . ? C35 Fe5 C33 C34 -156(2) . . . . ? C34 Fe5 C33 C32 119.3(14) . . . . ? C36 Fe5 C33 C32 -78.3(14) . . . . ? C31 Fe5 C33 C32 36.6(9) . . . . ? C37 Fe5 C33 C32 -121.4(13) . . . . ? C30 Fe5 C33 C32 80.8(10) . . . . ? C38 Fe5 C33 C32 -162.5(11) . . . . ? C39 Fe5 C33 C32 157.1(19) . . . . ? C35 Fe5 C33 C32 -37(3) . . . . ? C32 C33 C34 C30 1.6(16) . . . . ? Fe5 C33 C34 C30 60.5(9) . . . . ? C32 C33 C34 Fe5 -58.9(10) . . . . ? C31 C30 C34 C33 -2.4(15) . . . . ? C11 C30 C34 C33 -178.5(12) . . . . ? Fe5 C30 C34 C33 -61.4(10) . . . . ? C31 C30 C34 Fe5 59.0(9) . . . . ? C11 C30 C34 Fe5 -117.1(13) . . . . ? C36 Fe5 C34 C33 -49(3) . . . . ? C31 Fe5 C34 C33 80.6(11) . . . . ? C37 Fe5 C34 C33 -80.6(14) . . . . ? C30 Fe5 C34 C33 118.2(14) . . . . ? C32 Fe5 C34 C33 37.4(10) . . . . ? C38 Fe5 C34 C33 -122.6(12) . . . . ? C39 Fe5 C34 C33 -165.6(12) . . . . ? C35 Fe5 C34 C33 159(2) . . . . ? C36 Fe5 C34 C30 -167(2) . . . . ? C31 Fe5 C34 C30 -37.6(8) . . . . ? C37 Fe5 C34 C30 161.2(11) . . . . ? C32 Fe5 C34 C30 -80.8(10) . . . . ? C38 Fe5 C34 C30 119.2(10) . . . . ? C39 Fe5 C34 C30 76.2(11) . . . . ? C35 Fe5 C34 C30 41(2) . . . . ? C33 Fe5 C34 C30 -118.2(14) . . . . ? C34 Fe5 C35 C39 49(3) . . . . ? C36 Fe5 C35 C39 -117(2) . . . . ? C31 Fe5 C35 C39 120.3(12) . . . . ? C37 Fe5 C35 C39 -80.7(14) . . . . ? C30 Fe5 C35 C39 79.0(14) . . . . ? C32 Fe5 C35 C39 160.0(11) . . . . ? C38 Fe5 C35 C39 -38.2(12) . . . . ? C33 Fe5 C35 C39 -172.5(19) . . . . ? C34 Fe5 C35 C36 166.5(18) . . . . ? C31 Fe5 C35 C36 -122.4(14) . . . . ? C37 Fe5 C35 C36 36.6(14) . . . . ? C30 Fe5 C35 C36 -163.7(13) . . . . ? C32 Fe5 C35 C36 -82.7(16) . . . . ? C38 Fe5 C35 C36 79.1(14) . . . . ? C39 Fe5 C35 C36 117(2) . . . . ? C33 Fe5 C35 C36 -55(3) . . . . ? C39 C35 C36 C37 2(2) . . . . ? Fe5 C35 C36 C37 -58.5(12) . . . . ? C39 C35 C36 Fe5 60.8(12) . . . . ? C34 Fe5 C36 C35 -164(2) . . . . ? C31 Fe5 C36 C35 74.8(16) . . . . ? C37 Fe5 C36 C35 -122(2) . . . . ? C30 Fe5 C36 C35 39(3) . . . . ? C32 Fe5 C36 C35 117.6(15) . . . . ? C38 Fe5 C36 C35 -82.1(14) . . . . ? C39 Fe5 C36 C35 -38.0(13) . . . . ? C33 Fe5 C36 C35 159.7(14) . . . . ? C34 Fe5 C36 C37 -42(3) . . . . ? C31 Fe5 C36 C37 -163.4(12) . . . . ? C30 Fe5 C36 C37 160.7(17) . . . . ? C32 Fe5 C36 C37 -120.5(14) . . . . ? C38 Fe5 C36 C37 39.7(12) . . . . ? C39 Fe5 C36 C37 83.8(14) . . . . ? C35 Fe5 C36 C37 122(2) . . . . ? C33 Fe5 C36 C37 -78.5(16) . . . . ? C35 C36 C37 C38 -3.7(19) . . . . ? Fe5 C36 C37 C38 -62.7(12) . . . . ? C35 C36 C37 Fe5 59.0(13) . . . . ? C34 Fe5 C37 C38 -81.5(14) . . . . ? C36 Fe5 C37 C38 113.6(18) . . . . ? C31 Fe5 C37 C38 156.9(18) . . . . ? C30 Fe5 C37 C38 -46(3) . . . . ? C32 Fe5 C37 C38 -165.5(13) . . . . ? C39 Fe5 C37 C38 35.5(13) . . . . ? C35 Fe5 C37 C38 77.8(14) . . . . ? C33 Fe5 C37 C38 -123.5(13) . . . . ? C34 Fe5 C37 C36 164.9(13) . . . . ? C31 Fe5 C37 C36 43(3) . . . . ? C30 Fe5 C37 C36 -159.1(18) . . . . ? C32 Fe5 C37 C36 81.0(15) . . . . ? C38 Fe5 C37 C36 -113.6(18) . . . . ? C39 Fe5 C37 C36 -78.1(14) . . . . ? C35 Fe5 C37 C36 -35.8(13) . . . . ? C33 Fe5 C37 C36 123.0(14) . . . . ? C36 C37 C38 C39 4(2) . . . . ? Fe5 C37 C38 C39 -58.0(13) . . . . ? C36 C37 C38 Fe5 61.7(11) . . . . ? C34 Fe5 C38 C37 118.6(14) . . . . ? C36 Fe5 C38 C37 -41.4(13) . . . . ? C31 Fe5 C38 C37 -158.1(18) . . . . ? C30 Fe5 C38 C37 162.1(12) . . . . ? C32 Fe5 C38 C37 40(3) . . . . ? C39 Fe5 C38 C37 -123(2) . . . . ? C35 Fe5 C38 C37 -85.5(14) . . . . ? C33 Fe5 C38 C37 76.8(16) . . . . ? C34 Fe5 C38 C39 -118.4(14) . . . . ? C36 Fe5 C38 C39 81.6(14) . . . . ? C31 Fe5 C38 C39 -35(3) . . . . ? C37 Fe5 C38 C39 123(2) . . . . ? C30 Fe5 C38 C39 -74.9(15) . . . . ? C32 Fe5 C38 C39 163(2) . . . . ? C35 Fe5 C38 C39 37.5(12) . . . . ? C33 Fe5 C38 C39 -160.1(13) . . . . ? C36 C35 C39 C38 0(2) . . . . ? Fe5 C35 C39 C38 60.1(13) . . . . ? C36 C35 C39 Fe5 -60.1(12) . . . . ? C37 C38 C39 C35 -2(2) . . . . ? Fe5 C38 C39 C35 -60.5(13) . . . . ? C37 C38 C39 Fe5 58.0(13) . . . . ? C34 Fe5 C39 C35 -159.6(12) . . . . ? C36 Fe5 C39 C35 38.8(13) . . . . ? C31 Fe5 C39 C35 -76.1(14) . . . . ? C37 Fe5 C39 C35 83.4(14) . . . . ? C30 Fe5 C39 C35 -118.2(13) . . . . ? C32 Fe5 C39 C35 -48(2) . . . . ? C38 Fe5 C39 C35 118.2(18) . . . . ? C33 Fe5 C39 C35 172.4(18) . . . . ? C34 Fe5 C39 C38 82.2(14) . . . . ? C36 Fe5 C39 C38 -79.5(14) . . . . ? C31 Fe5 C39 C38 165.6(12) . . . . ? C37 Fe5 C39 C38 -34.9(13) . . . . ? C30 Fe5 C39 C38 123.5(13) . . . . ? C32 Fe5 C39 C38 -165.9(17) . . . . ? C35 Fe5 C39 C38 -118.2(18) . . . . ? C33 Fe5 C39 C38 54(3) . . . . ? C12 C13 C40 C41 116(49) . . . . ? C12 C13 C40 C44 -56(50) . . . . ? C12 C13 C40 Fe6 -144(49) . . . . ? C44 Fe6 C40 C41 -118.9(15) . . . . ? C46 Fe6 C40 C41 58(3) . . . . ? C42 Fe6 C40 C41 -31.7(12) . . . . ? C47 Fe6 C40 C41 174(3) . . . . ? C45 Fe6 C40 C41 76.5(14) . . . . ? C48 Fe6 C40 C41 151.8(18) . . . . ? C43 Fe6 C40 C41 -78.6(12) . . . . ? C49 Fe6 C40 C41 113.9(16) . . . . ? C44 Fe6 C40 C13 114(2) . . . . ? C46 Fe6 C40 C13 -69(3) . . . . ? C42 Fe6 C40 C13 -159(2) . . . . ? C47 Fe6 C40 C13 47(4) . . . . ? C41 Fe6 C40 C13 -127(2) . . . . ? C45 Fe6 C40 C13 -50(2) . . . . ? C48 Fe6 C40 C13 25(2) . . . . ? C43 Fe6 C40 C13 155(2) . . . . ? C49 Fe6 C40 C13 -13(2) . . . . ? C46 Fe6 C40 C44 177(2) . . . . ? C42 Fe6 C40 C44 87.2(13) . . . . ? C47 Fe6 C40 C44 -67(3) . . . . ? C41 Fe6 C40 C44 118.9(15) . . . . ? C45 Fe6 C40 C44 -164.6(14) . . . . ? C48 Fe6 C40 C44 -89.3(19) . . . . ? C43 Fe6 C40 C44 40.3(12) . . . . ? C49 Fe6 C40 C44 -127.2(16) . . . . ? C13 C40 C41 C42 -178(2) . . . . ? C44 C40 C41 C42 -6(3) . . . . ? Fe6 C40 C41 C42 52.8(17) . . . . ? C13 C40 C41 Fe6 129.1(19) . . . . ? C44 C40 C41 Fe6 -58.7(14) . . . . ? C44 Fe6 C41 C42 -89.5(16) . . . . ? C40 Fe6 C41 C42 -128.0(19) . . . . ? C46 Fe6 C41 C42 74.3(19) . . . . ? C47 Fe6 C41 C42 62(6) . . . . ? C45 Fe6 C41 C42 112.3(17) . . . . ? C48 Fe6 C41 C42 176(2) . . . . ? C43 Fe6 C41 C42 -44.6(15) . . . . ? C49 Fe6 C41 C42 151.4(17) . . . . ? C44 Fe6 C41 C40 38.6(11) . . . . ? C46 Fe6 C41 C40 -157.7(14) . . . . ? C42 Fe6 C41 C40 128.0(19) . . . . ? C47 Fe6 C41 C40 -170(5) . . . . ? C45 Fe6 C41 C40 -119.7(13) . . . . ? C48 Fe6 C41 C40 -56(2) . . . . ? C43 Fe6 C41 C40 83.4(13) . . . . ? C49 Fe6 C41 C40 -80.6(15) . . . . ? C40 C41 C42 C43 12(3) . . . . ? Fe6 C41 C42 C43 64.6(15) . . . . ? C40 C41 C42 Fe6 -52.1(15) . . . . ? C44 Fe6 C42 C41 77.7(14) . . . . ? C40 Fe6 C42 C41 33.7(13) . . . . ? C46 Fe6 C42 C41 -123.6(16) . . . . ? C47 Fe6 C42 C41 -161.5(18) . . . . ? C45 Fe6 C42 C41 -81.3(17) . . . . ? C48 Fe6 C42 C41 -167(9) . . . . ? C43 Fe6 C42 C41 111.7(18) . . . . ? C49 Fe6 C42 C41 -52(2) . . . . ? C44 Fe6 C42 C43 -34.1(12) . . . . ? C40 Fe6 C42 C43 -78.1(13) . . . . ? C46 Fe6 C42 C43 124.6(15) . . . . ? C47 Fe6 C42 C43 87(2) . . . . ? C41 Fe6 C42 C43 -111.7(18) . . . . ? C45 Fe6 C42 C43 167.0(15) . . . . ? C48 Fe6 C42 C43 81(9) . . . . ? C49 Fe6 C42 C43 -163.3(18) . . . . ? C41 C42 C43 C44 -15(3) . . . . ? Fe6 C42 C43 C44 50.6(17) . . . . ? C41 C42 C43 Fe6 -65.3(16) . . . . ? C40 Fe6 C43 C44 -40.7(12) . . . . ? C46 Fe6 C43 C44 157.5(15) . . . . ? C42 Fe6 C43 C44 -125.8(18) . . . . ? C47 Fe6 C43 C44 110.6(16) . . . . ? C41 Fe6 C43 C44 -86.0(13) . . . . ? C45 Fe6 C43 C44 -156(3) . . . . ? C48 Fe6 C43 C44 66(2) . . . . ? C49 Fe6 C43 C44 16(5) . . . . ? C44 Fe6 C43 C42 125.8(18) . . . . ? C40 Fe6 C43 C42 85.1(12) . . . . ? C46 Fe6 C43 C42 -76.7(16) . . . . ? C47 Fe6 C43 C42 -123.6(15) . . . . ? C41 Fe6 C43 C42 39.8(10) . . . . ? C45 Fe6 C43 C42 -30(3) . . . . ? C48 Fe6 C43 C42 -167.7(15) . . . . ? C49 Fe6 C43 C42 141(5) . . . . ? C41 C40 C44 C43 -4(3) . . . . ? C13 C40 C44 C43 168.8(17) . . . . ? Fe6 C40 C44 C43 -64.4(17) . . . . ? C41 C40 C44 Fe6 60.2(13) . . . . ? C13 C40 C44 Fe6 -126.8(16) . . . . ? C42 C43 C44 C40 11(3) . . . . ? Fe6 C43 C44 C40 62.0(16) . . . . ? C42 C43 C44 Fe6 -50.5(17) . . . . ? C46 Fe6 C44 C40 -177(3) . . . . ? C42 Fe6 C44 C40 -79.4(12) . . . . ? C47 Fe6 C44 C40 150.4(18) . . . . ? C41 Fe6 C44 C40 -38.3(10) . . . . ? C45 Fe6 C44 C40 39(3) . . . . ? C48 Fe6 C44 C40 109.1(18) . . . . ? C43 Fe6 C44 C40 -115.1(17) . . . . ? C49 Fe6 C44 C40 69.6(19) . . . . ? C40 Fe6 C44 C43 115.1(17) . . . . ? C46 Fe6 C44 C43 -62(3) . . . . ? C42 Fe6 C44 C43 35.8(12) . . . . ? C47 Fe6 C44 C43 -94(2) . . . . ? C41 Fe6 C44 C43 76.8(13) . . . . ? C45 Fe6 C44 C43 154(3) . . . . ? C48 Fe6 C44 C43 -135.7(19) . . . . ? C49 Fe6 C44 C43 -175.3(18) . . . . ? C44 Fe6 C45 C46 162(3) . . . . ? C40 Fe6 C45 C46 -169.7(13) . . . . ? C42 Fe6 C45 C46 -87.7(15) . . . . ? C47 Fe6 C45 C46 39.3(5) . . . . ? C41 Fe6 C45 C46 -127.8(13) . . . . ? C48 Fe6 C45 C46 82.5(8) . . . . ? C43 Fe6 C45 C46 -65(3) . . . . ? C49 Fe6 C45 C46 118.4(7) . . . . ? C44 Fe6 C45 C49 43(3) . . . . ? C40 Fe6 C45 C49 72.0(12) . . . . ? C46 Fe6 C45 C49 -118.4(7) . . . . ? C42 Fe6 C45 C49 153.9(14) . . . . ? C47 Fe6 C45 C49 -79.0(7) . . . . ? C41 Fe6 C45 C49 113.8(13) . . . . ? C48 Fe6 C45 C49 -35.9(4) . . . . ? C43 Fe6 C45 C49 177(3) . . . . ? C49 C45 C46 C47 0.0 . . . . ? Fe6 C45 C46 C47 -62.6(12) . . . . ? C49 C45 C46 Fe6 62.6(12) . . . . ? C44 Fe6 C46 C45 -160(3) . . . . ? C40 Fe6 C46 C45 25(3) . . . . ? C42 Fe6 C46 C45 108.0(16) . . . . ? C47 Fe6 C46 C45 -116.6(6) . . . . ? C41 Fe6 C46 C45 68.4(17) . . . . ? C48 Fe6 C46 C45 -78.7(7) . . . . ? C43 Fe6 C46 C45 153.0(16) . . . . ? C49 Fe6 C46 C45 -36.9(5) . . . . ? C44 Fe6 C46 C47 -44(3) . . . . ? C40 Fe6 C46 C47 142(3) . . . . ? C42 Fe6 C46 C47 -135.5(18) . . . . ? C41 Fe6 C46 C47 -175.1(19) . . . . ? C45 Fe6 C46 C47 116.6(6) . . . . ? C48 Fe6 C46 C47 37.9(5) . . . . ? C43 Fe6 C46 C47 -90.5(18) . . . . ? C49 Fe6 C46 C47 79.7(7) . . . . ? C45 C46 C47 C48 0.0 . . . . ? Fe6 C46 C47 C48 -64.2(11) . . . . ? C45 C46 C47 Fe6 64.2(11) . . . . ? C44 Fe6 C47 C48 -79.6(14) . . . . ? C40 Fe6 C47 C48 -32(3) . . . . ? C46 Fe6 C47 C48 117.2(7) . . . . ? C42 Fe6 C47 C48 -179(2) . . . . ? C41 Fe6 C47 C48 133(6) . . . . ? C45 Fe6 C47 C48 78.4(7) . . . . ? C43 Fe6 C47 C48 -127.7(15) . . . . ? C49 Fe6 C47 C48 36.2(4) . . . . ? C44 Fe6 C47 C46 163.2(12) . . . . ? C40 Fe6 C47 C46 -149(3) . . . . ? C42 Fe6 C47 C46 64.2(19) . . . . ? C41 Fe6 C47 C46 15(6) . . . . ? C45 Fe6 C47 C46 -38.8(4) . . . . ? C48 Fe6 C47 C46 -117.2(7) . . . . ? C43 Fe6 C47 C46 115.1(13) . . . . ? C49 Fe6 C47 C46 -81.0(7) . . . . ? C46 C47 C48 C49 0.0 . . . . ? Fe6 C47 C48 C49 -60.5(12) . . . . ? C46 C47 C48 Fe6 60.5(12) . . . . ? C44 Fe6 C48 C49 -121.1(16) . . . . ? C40 Fe6 C48 C49 -75.9(16) . . . . ? C46 Fe6 C48 C49 80.4(9) . . . . ? C42 Fe6 C48 C49 126(10) . . . . ? C47 Fe6 C48 C49 119.6(6) . . . . ? C41 Fe6 C48 C49 -38(2) . . . . ? C45 Fe6 C48 C49 36.3(5) . . . . ? C43 Fe6 C48 C49 -161.4(16) . . . . ? C44 Fe6 C48 C47 119.3(15) . . . . ? C40 Fe6 C48 C47 164.5(15) . . . . ? C46 Fe6 C48 C47 -39.2(5) . . . . ? C42 Fe6 C48 C47 6(10) . . . . ? C41 Fe6 C48 C47 -157(2) . . . . ? C45 Fe6 C48 C47 -83.3(7) . . . . ? C43 Fe6 C48 C47 79.0(15) . . . . ? C49 Fe6 C48 C47 -119.6(6) . . . . ? C47 C48 C49 C45 0.0 . . . . ? Fe6 C48 C49 C45 -57.0(9) . . . . ? C47 C48 C49 Fe6 57.0(9) . . . . ? C46 C45 C49 C48 0.0 . . . . ? Fe6 C45 C49 C48 58.2(12) . . . . ? C46 C45 C49 Fe6 -58.2(12) . . . . ? C44 Fe6 C49 C48 77.3(17) . . . . ? C40 Fe6 C49 C48 117.4(15) . . . . ? C46 Fe6 C49 C48 -82.1(9) . . . . ? C42 Fe6 C49 C48 -166.9(18) . . . . ? C47 Fe6 C49 C48 -37.3(6) . . . . ? C41 Fe6 C49 C48 159.8(14) . . . . ? C45 Fe6 C49 C48 -120.5(6) . . . . ? C43 Fe6 C49 C48 65(5) . . . . ? C44 Fe6 C49 C45 -162.2(15) . . . . ? C40 Fe6 C49 C45 -122.1(12) . . . . ? C46 Fe6 C49 C45 38.4(5) . . . . ? C42 Fe6 C49 C45 -46.4(17) . . . . ? C47 Fe6 C49 C45 83.2(7) . . . . ? C41 Fe6 C49 C45 -79.7(11) . . . . ? C48 Fe6 C49 C45 120.5(6) . . . . ? C43 Fe6 C49 C45 -175(5) . . . . ? C14 C15 C50 C51 176(100) . . . . ? C14 C15 C50 C54 0(30) . . . . ? C14 C15 C50 Fe7 85(30) . . . . ? C56 Fe7 C50 C51 -61(2) . . . . ? C58 Fe7 C50 C51 -174.1(18) . . . . ? C54 Fe7 C50 C51 118.1(16) . . . . ? C55 Fe7 C50 C51 -93.6(18) . . . . ? C57 Fe7 C50 C51 167(8) . . . . ? C53 Fe7 C50 C51 80.4(14) . . . . ? C59 Fe7 C50 C51 -135(2) . . . . ? C52 Fe7 C50 C51 39.1(14) . . . . ? C56 Fe7 C50 C54 -179.3(17) . . . . ? C58 Fe7 C50 C54 67.8(18) . . . . ? C55 Fe7 C50 C54 148.3(15) . . . . ? C57 Fe7 C50 C54 49(8) . . . . ? C53 Fe7 C50 C54 -37.7(11) . . . . ? C59 Fe7 C50 C54 106.9(18) . . . . ? C51 Fe7 C50 C54 -118.1(16) . . . . ? C52 Fe7 C50 C54 -79.0(12) . . . . ? C56 Fe7 C50 C15 62(2) . . . . ? C58 Fe7 C50 C15 -51(2) . . . . ? C54 Fe7 C50 C15 -118.5(16) . . . . ? C55 Fe7 C50 C15 29.8(19) . . . . ? C57 Fe7 C50 C15 -69(8) . . . . ? C53 Fe7 C50 C15 -156.3(16) . . . . ? C59 Fe7 C50 C15 -12(2) . . . . ? C51 Fe7 C50 C15 123(2) . . . . ? C52 Fe7 C50 C15 162.5(16) . . . . ? C54 C50 C51 C52 -2(3) . . . . ? C15 C50 C51 C52 -179(2) . . . . ? Fe7 C50 C51 C52 -61.2(16) . . . . ? C54 C50 C51 Fe7 58.8(14) . . . . ? C15 C50 C51 Fe7 -118(2) . . . . ? C56 Fe7 C51 C50 146.0(14) . . . . ? C58 Fe7 C51 C50 39(10) . . . . ? C54 Fe7 C51 C50 -38.9(11) . . . . ? C55 Fe7 C51 C50 106.3(18) . . . . ? C57 Fe7 C51 C50 -177.5(17) . . . . ? C53 Fe7 C51 C50 -82.3(14) . . . . ? C59 Fe7 C51 C50 67(2) . . . . ? C52 Fe7 C51 C50 -118(2) . . . . ? C56 Fe7 C51 C52 -96.2(18) . . . . ? C58 Fe7 C51 C52 157(9) . . . . ? C54 Fe7 C51 C52 78.8(15) . . . . ? C55 Fe7 C51 C52 -136.0(19) . . . . ? C57 Fe7 C51 C52 -60(3) . . . . ? C53 Fe7 C51 C52 35.4(15) . . . . ? C59 Fe7 C51 C52 -174.8(19) . . . . ? C50 Fe7 C51 C52 118(2) . . . . ? C50 C51 C52 C53 2(3) . . . . ? Fe7 C51 C52 C53 -58.6(19) . . . . ? C50 C51 C52 Fe7 60.7(15) . . . . ? C56 Fe7 C52 C53 -135.7(17) . . . . ? C58 Fe7 C52 C53 -55(3) . . . . ? C54 Fe7 C52 C53 37.0(12) . . . . ? C55 Fe7 C52 C53 -170.4(18) . . . . ? C57 Fe7 C52 C53 -92.4(19) . . . . ? C59 Fe7 C52 C53 161(9) . . . . ? C51 Fe7 C52 C53 120(2) . . . . ? C50 Fe7 C52 C53 82.0(14) . . . . ? C56 Fe7 C52 C51 104.3(18) . . . . ? C58 Fe7 C52 C51 -175(2) . . . . ? C54 Fe7 C52 C51 -83.0(14) . . . . ? C55 Fe7 C52 C51 70(2) . . . . ? C57 Fe7 C52 C51 147.6(18) . . . . ? C53 Fe7 C52 C51 -120(2) . . . . ? C59 Fe7 C52 C51 41(10) . . . . ? C50 Fe7 C52 C51 -38.0(13) . . . . ? C51 C52 C53 C54 -1(3) . . . . ? Fe7 C52 C53 C54 -58.2(17) . . . . ? C51 C52 C53 Fe7 57.3(18) . . . . ? C56 Fe7 C53 C52 67(2) . . . . ? C58 Fe7 C53 C52 148.1(19) . . . . ? C54 Fe7 C53 C52 -120.9(17) . . . . ? C55 Fe7 C53 C52 56(7) . . . . ? C57 Fe7 C53 C52 105.0(18) . . . . ? C59 Fe7 C53 C52 -176.6(19) . . . . ? C51 Fe7 C53 C52 -38.3(12) . . . . ? C50 Fe7 C53 C52 -81.9(13) . . . . ? C56 Fe7 C53 C54 -171.8(18) . . . . ? C58 Fe7 C53 C54 -91.0(18) . . . . ? C55 Fe7 C53 C54 176(7) . . . . ? C57 Fe7 C53 C54 -134.2(17) . . . . ? C59 Fe7 C53 C54 -56(2) . . . . ? C51 Fe7 C53 C54 82.5(11) . . . . ? C50 Fe7 C53 C54 39.0(10) . . . . ? C52 Fe7 C53 C54 120.9(17) . . . . ? C52 C53 C54 C50 -1(3) . . . . ? Fe7 C53 C54 C50 -61.0(14) . . . . ? C52 C53 C54 Fe7 60(2) . . . . ? C51 C50 C54 C53 2(2) . . . . ? C15 C50 C54 C53 178.7(19) . . . . ? Fe7 C50 C54 C53 61.8(16) . . . . ? C51 C50 C54 Fe7 -59.8(15) . . . . ? C15 C50 C54 Fe7 116.9(19) . . . . ? C56 Fe7 C54 C53 58(9) . . . . ? C58 Fe7 C54 C53 106.8(19) . . . . ? C55 Fe7 C54 C53 -179.1(18) . . . . ? C57 Fe7 C54 C53 68.7(19) . . . . ? C59 Fe7 C54 C53 149.9(18) . . . . ? C51 Fe7 C54 C53 -80.3(12) . . . . ? C50 Fe7 C54 C53 -118.0(15) . . . . ? C52 Fe7 C54 C53 -35.3(11) . . . . ? C56 Fe7 C54 C50 177(9) . . . . ? C58 Fe7 C54 C50 -135.2(17) . . . . ? C55 Fe7 C54 C50 -61(2) . . . . ? C57 Fe7 C54 C50 -173.2(15) . . . . ? C53 Fe7 C54 C50 118.0(15) . . . . ? C59 Fe7 C54 C50 -92.0(18) . . . . ? C51 Fe7 C54 C50 37.8(9) . . . . ? C52 Fe7 C54 C50 82.7(10) . . . . ? C58 Fe7 C55 C56 -82(2) . . . . ? C54 Fe7 C55 C56 -170(2) . . . . ? C57 Fe7 C55 C56 -38(2) . . . . ? C53 Fe7 C55 C56 14(9) . . . . ? C59 Fe7 C55 C56 -122(3) . . . . ? C51 Fe7 C55 C56 104(2) . . . . ? C50 Fe7 C55 C56 149(2) . . . . ? C52 Fe7 C55 C56 62(3) . . . . ? C56 Fe7 C55 C59 122(3) . . . . ? C58 Fe7 C55 C59 39.7(18) . . . . ? C54 Fe7 C55 C59 -48(3) . . . . ? C57 Fe7 C55 C59 84(2) . . . . ? C53 Fe7 C55 C59 136(7) . . . . ? C51 Fe7 C55 C59 -133(2) . . . . ? C50 Fe7 C55 C59 -89(2) . . . . ? C52 Fe7 C55 C59 -175.6(19) . . . . ? C59 C55 C56 C57 2(5) . . . . ? Fe7 C55 C56 C57 63(2) . . . . ? C59 C55 C56 Fe7 -61(3) . . . . ? C58 Fe7 C56 C55 80(2) . . . . ? C54 Fe7 C56 C55 130(8) . . . . ? C57 Fe7 C56 C55 119(3) . . . . ? C53 Fe7 C56 C55 -177.2(18) . . . . ? C59 Fe7 C56 C55 36(2) . . . . ? C51 Fe7 C56 C55 -93(2) . . . . ? C50 Fe7 C56 C55 -54(3) . . . . ? C52 Fe7 C56 C55 -139(2) . . . . ? C58 Fe7 C56 C57 -38.8(18) . . . . ? C54 Fe7 C56 C57 12(10) . . . . ? C55 Fe7 C56 C57 -119(3) . . . . ? C53 Fe7 C56 C57 64(3) . . . . ? C59 Fe7 C56 C57 -83(2) . . . . ? C51 Fe7 C56 C57 148.3(19) . . . . ? C50 Fe7 C56 C57 -172.4(17) . . . . ? C52 Fe7 C56 C57 102(2) . . . . ? C55 C56 C57 C58 -3(4) . . . . ? Fe7 C56 C57 C58 60(2) . . . . ? C55 C56 C57 Fe7 -63(3) . . . . ? C58 Fe7 C57 C56 117(3) . . . . ? C54 Fe7 C57 C56 -178.1(16) . . . . ? C55 Fe7 C57 C56 35.2(17) . . . . ? C53 Fe7 C57 C56 -138.0(18) . . . . ? C59 Fe7 C57 C56 78(2) . . . . ? C51 Fe7 C57 C56 -57(3) . . . . ? C50 Fe7 C57 C56 138(8) . . . . ? C52 Fe7 C57 C56 -96.5(19) . . . . ? C56 Fe7 C57 C58 -117(3) . . . . ? C54 Fe7 C57 C58 65(2) . . . . ? C55 Fe7 C57 C58 -81.4(19) . . . . ? C53 Fe7 C57 C58 105(2) . . . . ? C59 Fe7 C57 C58 -39.0(18) . . . . ? C51 Fe7 C57 C58 -174(2) . . . . ? C50 Fe7 C57 C58 21(9) . . . . ? C52 Fe7 C57 C58 147(2) . . . . ? C56 C57 C58 C59 3(3) . . . . ? Fe7 C57 C58 C59 63(2) . . . . ? C56 C57 C58 Fe7 -59(2) . . . . ? C56 Fe7 C58 C57 38.5(16) . . . . ? C54 Fe7 C58 C57 -136.1(19) . . . . ? C55 Fe7 C58 C57 78.4(19) . . . . ? C53 Fe7 C58 C57 -93(2) . . . . ? C59 Fe7 C58 C57 116(3) . . . . ? C51 Fe7 C58 C57 149(9) . . . . ? C50 Fe7 C58 C57 -176.8(16) . . . . ? C52 Fe7 C58 C57 -58(3) . . . . ? C56 Fe7 C58 C59 -78.0(18) . . . . ? C54 Fe7 C58 C59 108(2) . . . . ? C55 Fe7 C58 C59 -38.0(17) . . . . ? C57 Fe7 C58 C59 -116(3) . . . . ? C53 Fe7 C58 C59 151(2) . . . . ? C51 Fe7 C58 C59 32(10) . . . . ? C50 Fe7 C58 C59 67(2) . . . . ? C52 Fe7 C58 C59 -175(2) . . . . ? C56 C55 C59 C58 0(4) . . . . ? Fe7 C55 C59 C58 -60(2) . . . . ? C56 C55 C59 Fe7 60(3) . . . . ? C57 C58 C59 C55 -2(4) . . . . ? Fe7 C58 C59 C55 61(2) . . . . ? C57 C58 C59 Fe7 -63(2) . . . . ? C56 Fe7 C59 C55 -33.7(19) . . . . ? C58 Fe7 C59 C55 -116(3) . . . . ? C54 Fe7 C59 C55 154(2) . . . . ? C57 Fe7 C59 C55 -77(2) . . . . ? C53 Fe7 C59 C55 -169.9(19) . . . . ? C51 Fe7 C59 C55 69(2) . . . . ? C50 Fe7 C59 C55 109(2) . . . . ? C52 Fe7 C59 C55 32(11) . . . . ? C56 Fe7 C59 C58 82.2(19) . . . . ? C54 Fe7 C59 C58 -90(2) . . . . ? C55 Fe7 C59 C58 116(3) . . . . ? C57 Fe7 C59 C58 38.7(17) . . . . ? C53 Fe7 C59 C58 -54(3) . . . . ? C51 Fe7 C59 C58 -175.0(19) . . . . ? C50 Fe7 C59 C58 -135(2) . . . . ? C52 Fe7 C59 C58 148(10) . . . . ? C16 C17 C60 C61 -153(38) . . . . ? C16 C17 C60 C64 31(39) . . . . ? C16 C17 C60 Fe8 119(38) . . . . ? C68 Fe8 C60 C61 169.8(14) . . . . ? C65 Fe8 C60 C61 -117.6(10) . . . . ? C66 Fe8 C60 C61 -78.1(11) . . . . ? C69 Fe8 C60 C61 -159.4(10) . . . . ? C67 Fe8 C60 C61 -51(2) . . . . ? C64 Fe8 C60 C61 117.8(13) . . . . ? C63 Fe8 C60 C61 78.6(11) . . . . ? C62 Fe8 C60 C61 36.4(10) . . . . ? C68 Fe8 C60 C64 52.0(18) . . . . ? C61 Fe8 C60 C64 -117.8(13) . . . . ? C65 Fe8 C60 C64 124.6(9) . . . . ? C66 Fe8 C60 C64 164.1(9) . . . . ? C69 Fe8 C60 C64 82.8(11) . . . . ? C67 Fe8 C60 C64 -168.8(16) . . . . ? C63 Fe8 C60 C64 -39.2(10) . . . . ? C62 Fe8 C60 C64 -81.4(10) . . . . ? C68 Fe8 C60 C17 -68(2) . . . . ? C61 Fe8 C60 C17 122.1(17) . . . . ? C65 Fe8 C60 C17 4.5(14) . . . . ? C66 Fe8 C60 C17 44.0(15) . . . . ? C69 Fe8 C60 C17 -37.3(15) . . . . ? C67 Fe8 C60 C17 71(2) . . . . ? C64 Fe8 C60 C17 -120.1(16) . . . . ? C63 Fe8 C60 C17 -159.3(15) . . . . ? C62 Fe8 C60 C17 158.5(15) . . . . ? C64 C60 C61 C62 1.2(16) . . . . ? C17 C60 C61 C62 -175.4(13) . . . . ? Fe8 C60 C61 C62 -59.7(10) . . . . ? C64 C60 C61 Fe8 60.9(9) . . . . ? C17 C60 C61 Fe8 -115.6(14) . . . . ? C68 Fe8 C61 C60 -164(2) . . . . ? C65 Fe8 C61 C60 79.1(11) . . . . ? C66 Fe8 C61 C60 122.3(10) . . . . ? C69 Fe8 C61 C60 45(2) . . . . ? C67 Fe8 C61 C60 162.3(9) . . . . ? C64 Fe8 C61 C60 -38.7(9) . . . . ? C63 Fe8 C61 C60 -83.3(10) . . . . ? C62 Fe8 C61 C60 -121.6(14) . . . . ? C68 Fe8 C61 C62 -43(3) . . . . ? C60 Fe8 C61 C62 121.6(14) . . . . ? C65 Fe8 C61 C62 -159.3(10) . . . . ? C66 Fe8 C61 C62 -116.1(10) . . . . ? C69 Fe8 C61 C62 167.1(15) . . . . ? C67 Fe8 C61 C62 -76.0(12) . . . . ? C64 Fe8 C61 C62 83.0(10) . . . . ? C63 Fe8 C61 C62 38.4(9) . . . . ? C60 C61 C62 C63 -1.9(16) . . . . ? Fe8 C61 C62 C63 -60.9(10) . . . . ? C60 C61 C62 Fe8 58.9(10) . . . . ? C68 Fe8 C62 C63 -77.4(11) . . . . ? C61 Fe8 C62 C63 116.2(13) . . . . ? C60 Fe8 C62 C63 79.9(10) . . . . ? C65 Fe8 C62 C63 162.4(13) . . . . ? C66 Fe8 C62 C63 -160.4(9) . . . . ? C69 Fe8 C62 C63 -44(3) . . . . ? C67 Fe8 C62 C63 -119.4(10) . . . . ? C64 Fe8 C62 C63 36.1(9) . . . . ? C68 Fe8 C62 C61 166.4(9) . . . . ? C60 Fe8 C62 C61 -36.2(9) . . . . ? C65 Fe8 C62 C61 46.3(18) . . . . ? C66 Fe8 C62 C61 83.5(10) . . . . ? C69 Fe8 C62 C61 -161(2) . . . . ? C67 Fe8 C62 C61 124.4(10) . . . . ? C64 Fe8 C62 C61 -80.1(10) . . . . ? C63 Fe8 C62 C61 -116.2(13) . . . . ? C61 C62 C63 C64 1.9(17) . . . . ? Fe8 C62 C63 C64 -57.5(11) . . . . ? C61 C62 C63 Fe8 59.5(10) . . . . ? C68 Fe8 C63 C62 123.1(10) . . . . ? C61 Fe8 C63 C62 -39.8(9) . . . . ? C60 Fe8 C63 C62 -83.9(10) . . . . ? C65 Fe8 C63 C62 -153(2) . . . . ? C66 Fe8 C63 C62 44(2) . . . . ? C69 Fe8 C63 C62 165.2(9) . . . . ? C67 Fe8 C63 C62 79.4(11) . . . . ? C64 Fe8 C63 C62 -123.0(14) . . . . ? C68 Fe8 C63 C64 -113.9(10) . . . . ? C61 Fe8 C63 C64 83.2(10) . . . . ? C60 Fe8 C63 C64 39.1(9) . . . . ? C65 Fe8 C63 C64 -30(3) . . . . ? C66 Fe8 C63 C64 167.4(14) . . . . ? C69 Fe8 C63 C64 -71.8(12) . . . . ? C67 Fe8 C63 C64 -157.6(9) . . . . ? C62 Fe8 C63 C64 123.0(14) . . . . ? C61 C60 C64 C63 0.0(15) . . . . ? C17 C60 C64 C63 176.7(12) . . . . ? Fe8 C60 C64 C63 60.3(9) . . . . ? C61 C60 C64 Fe8 -60.3(9) . . . . ? C17 C60 C64 Fe8 116.4(13) . . . . ? C62 C63 C64 C60 -1.2(17) . . . . ? Fe8 C63 C64 C60 -59.5(9) . . . . ? C62 C63 C64 Fe8 58.3(11) . . . . ? C68 Fe8 C64 C60 -157.0(9) . . . . ? C61 Fe8 C64 C60 38.3(8) . . . . ? C65 Fe8 C64 C60 -73.3(11) . . . . ? C66 Fe8 C64 C60 -46(2) . . . . ? C69 Fe8 C64 C60 -115.2(9) . . . . ? C67 Fe8 C64 C60 171.1(13) . . . . ? C63 Fe8 C64 C60 116.8(14) . . . . ? C62 Fe8 C64 C60 82.2(9) . . . . ? C68 Fe8 C64 C63 86.2(12) . . . . ? C61 Fe8 C64 C63 -78.5(11) . . . . ? C60 Fe8 C64 C63 -116.8(14) . . . . ? C65 Fe8 C64 C63 169.9(11) . . . . ? C66 Fe8 C64 C63 -163.2(19) . . . . ? C69 Fe8 C64 C63 128.1(11) . . . . ? C67 Fe8 C64 C63 54.3(19) . . . . ? C62 Fe8 C64 C63 -34.6(10) . . . . ? C68 Fe8 C65 C66 -78.9(10) . . . . ? C61 Fe8 C65 C66 85.6(10) . . . . ? C60 Fe8 C65 C66 127.0(10) . . . . ? C69 Fe8 C65 C66 -115.8(13) . . . . ? C67 Fe8 C65 C66 -34.9(9) . . . . ? C64 Fe8 C65 C66 167.5(9) . . . . ? C63 Fe8 C65 C66 -169(2) . . . . ? C62 Fe8 C65 C66 52.8(18) . . . . ? C68 Fe8 C65 C69 36.8(9) . . . . ? C61 Fe8 C65 C69 -158.7(8) . . . . ? C60 Fe8 C65 C69 -117.3(9) . . . . ? C66 Fe8 C65 C69 115.8(13) . . . . ? C67 Fe8 C65 C69 80.8(9) . . . . ? C64 Fe8 C65 C69 -76.7(11) . . . . ? C63 Fe8 C65 C69 -53(3) . . . . ? C62 Fe8 C65 C69 168.5(12) . . . . ? C69 C65 C66 C67 -2.4(16) . . . . ? Fe8 C65 C66 C67 59.0(11) . . . . ? C69 C65 C66 Fe8 -61.4(10) . . . . ? C68 Fe8 C66 C67 -38.6(9) . . . . ? C61 Fe8 C66 C67 124.5(9) . . . . ? C60 Fe8 C66 C67 166.8(9) . . . . ? C65 Fe8 C66 C67 -122.3(14) . . . . ? C69 Fe8 C66 C67 -82.5(10) . . . . ? C64 Fe8 C66 C67 -157.6(18) . . . . ? C63 Fe8 C66 C67 50(2) . . . . ? C62 Fe8 C66 C67 81.2(11) . . . . ? C68 Fe8 C66 C65 83.7(10) . . . . ? C61 Fe8 C66 C65 -113.2(10) . . . . ? C60 Fe8 C66 C65 -70.9(11) . . . . ? C69 Fe8 C66 C65 39.8(9) . . . . ? C67 Fe8 C66 C65 122.3(14) . . . . ? C64 Fe8 C66 C65 -35(2) . . . . ? C63 Fe8 C66 C65 172.2(16) . . . . ? C62 Fe8 C66 C65 -156.6(10) . . . . ? C65 C66 C67 C68 0.7(17) . . . . ? Fe8 C66 C67 C68 59.0(10) . . . . ? C65 C66 C67 Fe8 -58.3(10) . . . . ? C68 Fe8 C67 C66 118.5(13) . . . . ? C61 Fe8 C67 C66 -75.1(11) . . . . ? C60 Fe8 C67 C66 -36(2) . . . . ? C65 Fe8 C67 C66 36.2(9) . . . . ? C69 Fe8 C67 C66 80.5(10) . . . . ? C64 Fe8 C67 C66 162.6(14) . . . . ? C63 Fe8 C67 C66 -158.1(11) . . . . ? C62 Fe8 C67 C66 -117.0(10) . . . . ? C61 Fe8 C67 C68 166.4(9) . . . . ? C60 Fe8 C67 C68 -154.8(17) . . . . ? C65 Fe8 C67 C68 -82.3(10) . . . . ? C66 Fe8 C67 C68 -118.5(13) . . . . ? C69 Fe8 C67 C68 -38.0(9) . . . . ? C64 Fe8 C67 C68 44.1(19) . . . . ? C63 Fe8 C67 C68 83.4(12) . . . . ? C62 Fe8 C67 C68 124.4(10) . . . . ? C66 C67 C68 C69 1.4(16) . . . . ? Fe8 C67 C68 C69 61.3(10) . . . . ? C66 C67 C68 Fe8 -59.9(10) . . . . ? C61 Fe8 C68 C69 -161(2) . . . . ? C60 Fe8 C68 C69 44(2) . . . . ? C65 Fe8 C68 C69 -37.4(10) . . . . ? C66 Fe8 C68 C69 -81.1(11) . . . . ? C67 Fe8 C68 C69 -118.0(14) . . . . ? C64 Fe8 C68 C69 80.5(12) . . . . ? C63 Fe8 C68 C69 124.8(11) . . . . ? C62 Fe8 C68 C69 165.9(11) . . . . ? C61 Fe8 C68 C67 -43(3) . . . . ? C60 Fe8 C68 C67 161.7(13) . . . . ? C65 Fe8 C68 C67 80.6(10) . . . . ? C66 Fe8 C68 C67 36.9(9) . . . . ? C69 Fe8 C68 C67 118.0(14) . . . . ? C64 Fe8 C68 C67 -161.4(9) . . . . ? C63 Fe8 C68 C67 -117.2(10) . . . . ? C62 Fe8 C68 C67 -76.1(12) . . . . ? C67 C68 C69 C65 -2.8(16) . . . . ? Fe8 C68 C69 C65 58.3(10) . . . . ? C67 C68 C69 Fe8 -61.1(10) . . . . ? C66 C65 C69 C68 3.2(16) . . . . ? Fe8 C65 C69 C68 -58.1(10) . . . . ? C66 C65 C69 Fe8 61.3(10) . . . . ? C61 Fe8 C69 C68 167.7(14) . . . . ? C60 Fe8 C69 C68 -160.3(10) . . . . ? C65 Fe8 C69 C68 120.2(14) . . . . ? C66 Fe8 C69 C68 80.8(11) . . . . ? C67 Fe8 C69 C68 38.5(10) . . . . ? C64 Fe8 C69 C68 -117.4(11) . . . . ? C63 Fe8 C69 C68 -76.7(12) . . . . ? C62 Fe8 C69 C68 -43(3) . . . . ? C68 Fe8 C69 C65 -120.2(14) . . . . ? C61 Fe8 C69 C65 47.5(19) . . . . ? C60 Fe8 C69 C65 79.6(11) . . . . ? C66 Fe8 C69 C65 -39.4(9) . . . . ? C67 Fe8 C69 C65 -81.6(10) . . . . ? C64 Fe8 C69 C65 122.4(9) . . . . ? C63 Fe8 C69 C65 163.1(9) . . . . ? C62 Fe8 C69 C65 -163(2) . . . . ? C18 C19 C70 C74 -45(100) . . . . ? C18 C19 C70 C71 128(100) . . . . ? C18 C19 C70 Fe9 43(100) . . . . ? C71 Fe9 C70 C74 -120.6(16) . . . . ? C73 Fe9 C70 C74 -35.9(14) . . . . ? C79 Fe9 C70 C74 121.3(12) . . . . ? C76 Fe9 C70 C74 -163(2) . . . . ? C78 Fe9 C70 C74 78.9(13) . . . . ? C72 Fe9 C70 C74 -79.6(16) . . . . ? C75 Fe9 C70 C74 162.9(12) . . . . ? C77 Fe9 C70 C74 46(2) . . . . ? C74 Fe9 C70 C71 120.6(16) . . . . ? C73 Fe9 C70 C71 84.7(16) . . . . ? C79 Fe9 C70 C71 -118.1(13) . . . . ? C76 Fe9 C70 C71 -42(3) . . . . ? C78 Fe9 C70 C71 -160.5(13) . . . . ? C72 Fe9 C70 C71 41.0(17) . . . . ? C75 Fe9 C70 C71 -76.5(14) . . . . ? C77 Fe9 C70 C71 166(2) . . . . ? C71 Fe9 C70 C19 117(2) . . . . ? C74 Fe9 C70 C19 -122.5(19) . . . . ? C73 Fe9 C70 C19 -158.4(19) . . . . ? C79 Fe9 C70 C19 -1.2(16) . . . . ? C76 Fe9 C70 C19 75(3) . . . . ? C78 Fe9 C70 C19 -43.6(18) . . . . ? C72 Fe9 C70 C19 158(2) . . . . ? C75 Fe9 C70 C19 40.4(17) . . . . ? C77 Fe9 C70 C19 -77(3) . . . . ? C74 C70 C71 C72 -7(2) . . . . ? C19 C70 C71 C72 178.6(18) . . . . ? Fe9 C70 C71 C72 -63.6(15) . . . . ? C74 C70 C71 Fe9 56.6(13) . . . . ? C19 C70 C71 Fe9 -117.8(16) . . . . ? C74 Fe9 C71 C72 77(2) . . . . ? C73 Fe9 C71 C72 35(2) . . . . ? C79 Fe9 C71 C72 -165(2) . . . . ? C76 Fe9 C71 C72 -82(2) . . . . ? C70 Fe9 C71 C72 114(2) . . . . ? C78 Fe9 C71 C72 163(3) . . . . ? C75 Fe9 C71 C72 -124(2) . . . . ? C77 Fe9 C71 C72 -52(4) . . . . ? C74 Fe9 C71 C70 -36.8(11) . . . . ? C73 Fe9 C71 C70 -79.2(15) . . . . ? C79 Fe9 C71 C70 81.1(14) . . . . ? C76 Fe9 C71 C70 164.3(12) . . . . ? C78 Fe9 C71 C70 49(3) . . . . ? C72 Fe9 C71 C70 -114(2) . . . . ? C75 Fe9 C71 C70 122.0(12) . . . . ? C77 Fe9 C71 C70 -166(2) . . . . ? C70 C71 C72 C73 8(3) . . . . ? Fe9 C71 C72 C73 -55(2) . . . . ? C70 C71 C72 Fe9 63.5(14) . . . . ? C74 Fe9 C72 C71 -85.5(17) . . . . ? C73 Fe9 C72 C71 -124(3) . . . . ? C79 Fe9 C72 C71 39(4) . . . . ? C76 Fe9 C72 C71 118.1(18) . . . . ? C70 Fe9 C72 C71 -41.0(15) . . . . ? C78 Fe9 C72 C71 -162(2) . . . . ? C75 Fe9 C72 C71 74.5(19) . . . . ? C77 Fe9 C72 C71 160.4(15) . . . . ? C71 Fe9 C72 C73 124(3) . . . . ? C74 Fe9 C72 C73 38.7(15) . . . . ? C79 Fe9 C72 C73 164(2) . . . . ? C76 Fe9 C72 C73 -117.7(18) . . . . ? C70 Fe9 C72 C73 83.1(18) . . . . ? C78 Fe9 C72 C73 -38(4) . . . . ? C75 Fe9 C72 C73 -161.3(15) . . . . ? C77 Fe9 C72 C73 -76(2) . . . . ? C71 C72 C73 C74 -6(4) . . . . ? Fe9 C72 C73 C74 -60.9(19) . . . . ? C71 C72 C73 Fe9 54(2) . . . . ? C71 Fe9 C73 C74 81.0(13) . . . . ? C79 Fe9 C73 C74 -48(3) . . . . ? C76 Fe9 C73 C74 -161.9(13) . . . . ? C70 Fe9 C73 C74 36.8(12) . . . . ? C78 Fe9 C73 C74 -78.7(15) . . . . ? C72 Fe9 C73 C74 117(2) . . . . ? C75 Fe9 C73 C74 166(2) . . . . ? C77 Fe9 C73 C74 -120.7(13) . . . . ? C71 Fe9 C73 C72 -35.5(15) . . . . ? C74 Fe9 C73 C72 -117(2) . . . . ? C79 Fe9 C73 C72 -164.8(18) . . . . ? C76 Fe9 C73 C72 81.6(17) . . . . ? C70 Fe9 C73 C72 -79.7(15) . . . . ? C78 Fe9 C73 C72 164.8(14) . . . . ? C75 Fe9 C73 C72 49(3) . . . . ? C77 Fe9 C73 C72 122.8(15) . . . . ? C72 C73 C74 C70 2(3) . . . . ? Fe9 C73 C74 C70 -60.0(16) . . . . ? C72 C73 C74 Fe9 62(2) . . . . ? C71 C70 C74 C73 3(2) . . . . ? C19 C70 C74 C73 177.4(19) . . . . ? Fe9 C70 C74 C73 59.7(18) . . . . ? C71 C70 C74 Fe9 -56.3(13) . . . . ? C19 C70 C74 Fe9 117.7(18) . . . . ? C71 Fe9 C74 C73 -84.0(15) . . . . ? C79 Fe9 C74 C73 160.6(15) . . . . ? C76 Fe9 C74 C73 43(3) . . . . ? C70 Fe9 C74 C73 -121.4(19) . . . . ? C78 Fe9 C74 C73 119.1(16) . . . . ? C72 Fe9 C74 C73 -39.2(13) . . . . ? C75 Fe9 C74 C73 -166(2) . . . . ? C77 Fe9 C74 C73 77.0(17) . . . . ? C71 Fe9 C74 C70 37.4(10) . . . . ? C73 Fe9 C74 C70 121.4(19) . . . . ? C79 Fe9 C74 C70 -78.0(13) . . . . ? C76 Fe9 C74 C70 164.8(19) . . . . ? C78 Fe9 C74 C70 -119.5(11) . . . . ? C72 Fe9 C74 C70 82.1(13) . . . . ? C75 Fe9 C74 C70 -45(3) . . . . ? C77 Fe9 C74 C70 -161.7(10) . . . . ? C71 Fe9 C75 C79 -120.5(11) . . . . ? C74 Fe9 C75 C79 -45(3) . . . . ? C73 Fe9 C75 C79 161(2) . . . . ? C76 Fe9 C75 C79 118.3(17) . . . . ? C70 Fe9 C75 C79 -78.5(13) . . . . ? C78 Fe9 C75 C79 36.8(11) . . . . ? C72 Fe9 C75 C79 -162.1(12) . . . . ? C77 Fe9 C75 C79 80.8(12) . . . . ? C71 Fe9 C75 C76 121.2(12) . . . . ? C74 Fe9 C75 C76 -164(2) . . . . ? C73 Fe9 C75 C76 43(3) . . . . ? C79 Fe9 C75 C76 -118.3(17) . . . . ? C70 Fe9 C75 C76 163.3(11) . . . . ? C78 Fe9 C75 C76 -81.5(13) . . . . ? C72 Fe9 C75 C76 79.6(15) . . . . ? C77 Fe9 C75 C76 -37.5(11) . . . . ? C79 C75 C76 C77 2(3) . . . . ? Fe9 C75 C76 C77 60.9(16) . . . . ? C79 C75 C76 Fe9 -58.9(14) . . . . ? C71 Fe9 C76 C77 164.1(12) . . . . ? C74 Fe9 C76 C77 46(3) . . . . ? C73 Fe9 C76 C77 77.5(17) . . . . ? C79 Fe9 C76 C77 -81.1(13) . . . . ? C70 Fe9 C76 C77 -164.1(18) . . . . ? C78 Fe9 C76 C77 -37.3(12) . . . . ? C72 Fe9 C76 C77 120.2(16) . . . . ? C75 Fe9 C76 C77 -118.8(18) . . . . ? C71 Fe9 C76 C75 -77.2(14) . . . . ? C74 Fe9 C76 C75 165(2) . . . . ? C73 Fe9 C76 C75 -163.7(14) . . . . ? C79 Fe9 C76 C75 37.7(11) . . . . ? C70 Fe9 C76 C75 -45(3) . . . . ? C78 Fe9 C76 C75 81.5(13) . . . . ? C72 Fe9 C76 C75 -121.0(16) . . . . ? C77 Fe9 C76 C75 118.8(18) . . . . ? C75 C76 C77 C78 -2(2) . . . . ? Fe9 C76 C77 C78 58.0(13) . . . . ? C75 C76 C77 Fe9 -60.2(15) . . . . ? C71 Fe9 C77 C76 -41(3) . . . . ? C74 Fe9 C77 C76 -161.0(13) . . . . ? C73 Fe9 C77 C76 -120.4(16) . . . . ? C79 Fe9 C77 C76 82.0(14) . . . . ? C70 Fe9 C77 C76 165.5(18) . . . . ? C78 Fe9 C77 C76 120.3(19) . . . . ? C72 Fe9 C77 C76 -79(2) . . . . ? C75 Fe9 C77 C76 38.6(13) . . . . ? C71 Fe9 C77 C78 -161(2) . . . . ? C74 Fe9 C77 C78 78.7(14) . . . . ? C73 Fe9 C77 C78 119.3(15) . . . . ? C79 Fe9 C77 C78 -38.3(11) . . . . ? C76 Fe9 C77 C78 -120.3(19) . . . . ? C70 Fe9 C77 C78 45(3) . . . . ? C72 Fe9 C77 C78 160.3(18) . . . . ? C75 Fe9 C77 C78 -81.7(12) . . . . ? C76 C77 C78 C79 2(2) . . . . ? Fe9 C77 C78 C79 59.3(12) . . . . ? C76 C77 C78 Fe9 -57.8(15) . . . . ? C71 Fe9 C78 C79 44(3) . . . . ? C74 Fe9 C78 C79 122.2(10) . . . . ? C73 Fe9 C78 C79 163.3(12) . . . . ? C76 Fe9 C78 C79 -81.2(12) . . . . ? C70 Fe9 C78 C79 80.1(12) . . . . ? C72 Fe9 C78 C79 -169(3) . . . . ? C75 Fe9 C78 C79 -36.4(10) . . . . ? C77 Fe9 C78 C79 -118.0(16) . . . . ? C71 Fe9 C78 C77 162(2) . . . . ? C74 Fe9 C78 C77 -119.8(12) . . . . ? C73 Fe9 C78 C77 -78.7(15) . . . . ? C79 Fe9 C78 C77 118.0(16) . . . . ? C76 Fe9 C78 C77 36.8(13) . . . . ? C70 Fe9 C78 C77 -161.9(12) . . . . ? C72 Fe9 C78 C77 -51(4) . . . . ? C75 Fe9 C78 C77 81.6(13) . . . . ? C76 C75 C79 C78 -1(2) . . . . ? Fe9 C75 C79 C78 -59.6(13) . . . . ? C76 C75 C79 Fe9 58.6(15) . . . . ? C77 C78 C79 C75 0(2) . . . . ? Fe9 C78 C79 C75 59.8(14) . . . . ? C77 C78 C79 Fe9 -60.1(12) . . . . ? C71 Fe9 C79 C75 76.9(14) . . . . ? C74 Fe9 C79 C75 162.5(11) . . . . ? C73 Fe9 C79 C75 -162(2) . . . . ? C76 Fe9 C79 C75 -38.9(11) . . . . ? C70 Fe9 C79 C75 120.3(12) . . . . ? C78 Fe9 C79 C75 -121.0(16) . . . . ? C72 Fe9 C79 C75 47(3) . . . . ? C77 Fe9 C79 C75 -82.5(12) . . . . ? C71 Fe9 C79 C78 -162.1(12) . . . . ? C74 Fe9 C79 C78 -76.5(13) . . . . ? C73 Fe9 C79 C78 -41(3) . . . . ? C76 Fe9 C79 C78 82.0(13) . . . . ? C70 Fe9 C79 C78 -118.7(11) . . . . ? C72 Fe9 C79 C78 168(3) . . . . ? C75 Fe9 C79 C78 121.0(16) . . . . ? C77 Fe9 C79 C78 38.5(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 3.696 _refine_diff_density_min -0.896 _refine_diff_density_rms 0.140 _database_code_depnum_ccdc_archive 'CCDC 923067' ####################################################################### # # 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_pm207 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H27 Fe6 O8 P Se2' _chemical_formula_weight 1207.65 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' Se Se -0.0929 2.2259 '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 13.6063(9) _cell_length_b 15.1594(9) _cell_length_c 21.7386(14) _cell_angle_alpha 90.00 _cell_angle_beta 104.529(7) _cell_angle_gamma 90.00 _cell_volume 4340.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 12564 _cell_measurement_theta_min 3.2822 _cell_measurement_theta_max 32.7989 _exptl_crystal_description BLOCK _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.848 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2376 _exptl_absorpt_coefficient_mu 3.719 _exptl_absorpt_correction_T_min 0.4118 _exptl_absorpt_correction_T_max 0.5384 _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 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _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 35220 _diffrn_reflns_av_R_equivalents 0.0446 _diffrn_reflns_av_sigmaI/netI 0.0488 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.29 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7619 _reflns_number_gt 5141 _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^)+(0.0305P)^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 7619 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0505 _refine_ls_R_factor_gt 0.0283 _refine_ls_wR_factor_ref 0.0583 _refine_ls_wR_factor_gt 0.0554 _refine_ls_goodness_of_fit_ref 0.850 _refine_ls_restrained_S_all 0.850 _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 0.13063(3) 0.33456(3) 1.06735(2) 0.03588(12) Uani 1 1 d . . . Fe2 Fe 0.08422(4) 0.17760(3) 1.01319(2) 0.04931(14) Uani 1 1 d . . . Fe3 Fe 0.01221(4) 0.27067(3) 0.91026(2) 0.05082(14) Uani 1 1 d . . . Fe4 Fe 0.53839(3) 0.26653(3) 0.95032(2) 0.04774(14) Uani 1 1 d . . . Fe5 Fe 0.28076(3) 0.01015(3) 1.28189(2) 0.04691(14) Uani 1 1 d . . . Fe6 Fe 0.28488(3) 0.59542(3) 1.32149(2) 0.04167(13) Uani 1 1 d . . . Se1 Se 0.17771(2) 0.28761(2) 0.976387(15) 0.04148(9) Uani 1 1 d . . . Se2 Se -0.03196(2) 0.29641(2) 1.007010(18) 0.05183(11) Uani 1 1 d . . . P1 P 0.28666(6) 0.32457(5) 1.12758(4) 0.0357(2) Uani 1 1 d . . . O1 O 0.1519(2) 0.51943(18) 1.04112(16) 0.0909(10) Uani 1 1 d . . . O2 O 0.0512(2) 0.34925(19) 1.18013(13) 0.0811(9) Uani 1 1 d . . . O3 O 0.0635(2) 0.1297(2) 1.13954(15) 0.0989(11) Uani 1 1 d . . . O4 O 0.2614(3) 0.0631(2) 1.02573(17) 0.1182(13) Uani 1 1 d . . . O5 O -0.0638(4) 0.0557(2) 0.9400(2) 0.219(3) Uani 1 1 d . . . O6 O 0.1046(3) 0.1920(2) 0.81552(16) 0.1256(14) Uani 1 1 d . . . O7 O -0.1956(2) 0.2133(2) 0.85208(18) 0.1331(15) Uani 1 1 d . . . O8 O -0.0144(2) 0.45247(18) 0.86629(14) 0.0818(9) Uani 1 1 d . . . C1 C 0.1416(2) 0.4478(2) 1.05209(17) 0.0522(9) Uani 1 1 d . . . C2 C 0.0828(2) 0.3434(2) 1.13674(18) 0.0501(9) Uani 1 1 d . . . C3 C 0.0728(3) 0.1506(3) 1.0905(2) 0.0646(11) Uani 1 1 d . . . C4 C 0.1918(4) 0.1079(3) 1.02006(18) 0.0734(12) Uani 1 1 d . . . C5 C -0.0055(4) 0.1053(3) 0.9660(2) 0.120(2) Uani 1 1 d . . . C6 C 0.0667(4) 0.2225(3) 0.85140(19) 0.0747(13) Uani 1 1 d . . . C7 C -0.1144(3) 0.2342(3) 0.8742(2) 0.0825(14) Uani 1 1 d . . . C8 C -0.0026(3) 0.3812(3) 0.88274(17) 0.0553(10) Uani 1 1 d . . . C9 C 0.3828(2) 0.33289(19) 1.08747(15) 0.0383(8) Uani 1 1 d . . . C10 C 0.4421(2) 0.33935(19) 1.05554(15) 0.0377(8) Uani 1 1 d . . . C11 C 0.3168(2) 0.2277(2) 1.17047(15) 0.0410(8) Uani 1 1 d . . . C12 C 0.3333(2) 0.1578(2) 1.19592(15) 0.0406(8) Uani 1 1 d . . . C13 C 0.3180(2) 0.4069(2) 1.18529(16) 0.0446(8) Uani 1 1 d . . . C14 C 0.3357(2) 0.4682(2) 1.22073(16) 0.0431(8) Uani 1 1 d . . . C15 C 0.5183(2) 0.3477(2) 1.02060(15) 0.0393(8) Uani 1 1 d . . . C16 C 0.6162(2) 0.3089(2) 1.03741(16) 0.0474(9) Uani 1 1 d . . . H16 H 0.6424 0.2723 1.0732 0.057 Uiso 1 1 calc R . . C17 C 0.6681(3) 0.3345(3) 0.99122(19) 0.0626(11) Uani 1 1 d . . . H17 H 0.7355 0.3183 0.9911 0.075 Uiso 1 1 calc R . . C18 C 0.6032(3) 0.3876(2) 0.94584(19) 0.0598(10) Uani 1 1 d . . . H18 H 0.6191 0.4137 0.9098 0.072 Uiso 1 1 calc R . . C19 C 0.5095(2) 0.3959(2) 0.96286(15) 0.0470(9) Uani 1 1 d . . . H19 H 0.4515 0.4276 0.9401 0.056 Uiso 1 1 calc R . . C20 C 0.5249(4) 0.1339(3) 0.9556(2) 0.0797(13) Uani 1 1 d . . . H20 H 0.5483 0.0998 0.9930 0.096 Uiso 1 1 calc R . . C21 C 0.5804(3) 0.1543(3) 0.9120(3) 0.0821(14) Uani 1 1 d . . . H21 H 0.6483 0.1366 0.9144 0.098 Uiso 1 1 calc R . . C22 C 0.5196(4) 0.2051(3) 0.8644(2) 0.0824(14) Uani 1 1 d . . . H22 H 0.5383 0.2285 0.8284 0.099 Uiso 1 1 calc R . . C23 C 0.4258(4) 0.2157(3) 0.8786(2) 0.0821(13) Uani 1 1 d . . . H23 H 0.3695 0.2475 0.8539 0.098 Uiso 1 1 calc R . . C24 C 0.4290(4) 0.1720(3) 0.9350(3) 0.0819(15) Uani 1 1 d . . . H24 H 0.3756 0.1686 0.9559 0.098 Uiso 1 1 calc R . . C25 C 0.3564(2) 0.0734(2) 1.22505(16) 0.0444(9) Uani 1 1 d . . . C26 C 0.3184(3) -0.0094(2) 1.19793(17) 0.0586(10) Uani 1 1 d . . . H26 H 0.2723 -0.0182 1.1576 0.070 Uiso 1 1 calc R . . C27 C 0.3616(3) -0.0757(3) 1.2416(2) 0.0692(12) Uani 1 1 d . . . H27 H 0.3497 -0.1373 1.2358 0.083 Uiso 1 1 calc R . . C28 C 0.4246(3) -0.0363(3) 1.2947(2) 0.0648(11) Uani 1 1 d . . . H28 H 0.4630 -0.0665 1.3312 0.078 Uiso 1 1 calc R . . C29 C 0.4225(2) 0.0562(3) 1.28578(17) 0.0557(10) Uani 1 1 d . . . H29 H 0.4585 0.0988 1.3149 0.067 Uiso 1 1 calc R . . C30 C 0.1267(3) 0.0036(4) 1.2640(2) 0.0829(14) Uani 1 1 d . . . H30 H 0.0812 -0.0086 1.2240 0.100 Uiso 1 1 calc R . . C31 C 0.1605(3) 0.0865(3) 1.2873(2) 0.0698(12) Uani 1 1 d . . . H31 H 0.1418 0.1409 1.2658 0.084 Uiso 1 1 calc R . . C32 C 0.2274(3) 0.0764(3) 1.3483(2) 0.0773(13) Uani 1 1 d . . . H32 H 0.2612 0.1225 1.3748 0.093 Uiso 1 1 calc R . . C33 C 0.2347(3) -0.0142(4) 1.3625(2) 0.0927(17) Uani 1 1 d . . . H33 H 0.2747 -0.0405 1.4002 0.111 Uiso 1 1 calc R . . C34 C 0.1716(4) -0.0590(3) 1.3102(3) 0.0981(17) Uani 1 1 d . . . H34 H 0.1614 -0.1210 1.3068 0.118 Uiso 1 1 calc R . . C35 C 0.3645(2) 0.5408(2) 1.26323(15) 0.0404(8) Uani 1 1 d . . . C36 C 0.4223(2) 0.5366(2) 1.32770(16) 0.0488(9) Uani 1 1 d . . . H36 H 0.4466 0.4843 1.3505 0.059 Uiso 1 1 calc R . . C37 C 0.4371(2) 0.6225(2) 1.35171(18) 0.0538(10) Uani 1 1 d . . . H37 H 0.4729 0.6384 1.3936 0.065 Uiso 1 1 calc R . . C38 C 0.3901(3) 0.6806(2) 1.30364(19) 0.0611(11) Uani 1 1 d . . . H38 H 0.3891 0.7430 1.3072 0.073 Uiso 1 1 calc R . . C39 C 0.3445(3) 0.6316(2) 1.24895(17) 0.0554(10) Uani 1 1 d . . . H39 H 0.3071 0.6551 1.2095 0.066 Uiso 1 1 calc R . . C40 C 0.1332(3) 0.6229(4) 1.2966(2) 0.0792(13) Uani 1 1 d . . . H40 H 0.0977 0.6519 1.2588 0.095 Uiso 1 1 calc R . . C41 C 0.1488(3) 0.5331(3) 1.3037(2) 0.0737(12) Uani 1 1 d . . . H41 H 0.1263 0.4895 1.2718 0.088 Uiso 1 1 calc R . . C42 C 0.2043(3) 0.5179(3) 1.3666(2) 0.0790(13) Uani 1 1 d . . . H42 H 0.2261 0.4622 1.3850 0.095 Uiso 1 1 calc R . . C43 C 0.2217(3) 0.5996(3) 1.3974(2) 0.0746(13) Uani 1 1 d . . . H43 H 0.2572 0.6092 1.4404 0.090 Uiso 1 1 calc R . . C44 C 0.1781(3) 0.6639(3) 1.3540(3) 0.0781(13) Uani 1 1 d . . . H44 H 0.1787 0.7255 1.3620 0.094 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 0.0341(2) 0.0381(3) 0.0377(3) 0.0030(2) 0.0131(2) 0.0021(2) Fe2 0.0576(3) 0.0388(3) 0.0436(3) 0.0091(2) -0.0021(3) -0.0055(2) Fe3 0.0555(3) 0.0465(3) 0.0416(3) 0.0091(2) -0.0043(3) -0.0034(2) Fe4 0.0443(3) 0.0558(3) 0.0473(3) -0.0144(3) 0.0194(3) -0.0034(2) Fe5 0.0420(3) 0.0530(3) 0.0478(3) 0.0133(2) 0.0151(2) 0.0093(2) Fe6 0.0417(3) 0.0437(3) 0.0407(3) -0.0059(2) 0.0125(2) -0.0044(2) Se1 0.04208(19) 0.0476(2) 0.03548(19) -0.00096(16) 0.01108(16) 0.00077(15) Se2 0.03335(18) 0.0642(2) 0.0558(2) 0.01782(19) 0.00726(18) 0.00010(17) P1 0.0345(5) 0.0383(5) 0.0362(5) -0.0043(4) 0.0122(4) -0.0004(4) O1 0.109(2) 0.0422(17) 0.138(3) 0.0205(18) 0.062(2) 0.0074(16) O2 0.089(2) 0.110(2) 0.0589(19) 0.0106(16) 0.0455(17) 0.0162(17) O3 0.098(2) 0.124(3) 0.084(2) 0.055(2) 0.039(2) 0.0122(19) O4 0.161(3) 0.097(3) 0.107(3) 0.023(2) 0.052(3) 0.072(2) O5 0.284(6) 0.075(3) 0.181(4) 0.057(3) -0.158(4) -0.096(3) O6 0.218(4) 0.094(3) 0.063(2) -0.0212(19) 0.031(3) 0.039(2) O7 0.087(2) 0.134(3) 0.135(3) 0.039(2) -0.053(2) -0.043(2) O8 0.105(2) 0.0567(18) 0.098(2) 0.0312(17) 0.0524(19) 0.0270(16) C1 0.053(2) 0.047(2) 0.064(3) 0.0062(19) 0.028(2) 0.0076(18) C2 0.045(2) 0.056(2) 0.052(2) 0.0044(19) 0.0161(19) 0.0035(17) C3 0.040(2) 0.071(3) 0.080(3) 0.028(2) 0.008(2) 0.0044(18) C4 0.120(4) 0.053(3) 0.046(2) 0.014(2) 0.018(3) 0.015(2) C5 0.153(5) 0.051(3) 0.105(4) 0.039(3) -0.065(4) -0.032(3) C6 0.122(4) 0.048(3) 0.041(2) -0.001(2) -0.003(3) 0.011(2) C7 0.077(3) 0.077(3) 0.072(3) 0.027(2) -0.020(3) -0.018(2) C8 0.057(2) 0.065(3) 0.047(2) 0.008(2) 0.018(2) 0.010(2) C9 0.0353(18) 0.0417(19) 0.0380(19) -0.0073(15) 0.0092(17) -0.0017(14) C10 0.0370(19) 0.0369(19) 0.0353(19) -0.0110(15) 0.0020(17) -0.0032(14) C11 0.0367(19) 0.047(2) 0.039(2) 0.0016(17) 0.0098(16) 0.0020(15) C12 0.0325(18) 0.056(2) 0.035(2) -0.0006(18) 0.0126(16) 0.0046(16) C13 0.0368(19) 0.055(2) 0.044(2) -0.0062(18) 0.0149(17) -0.0009(16) C14 0.0393(19) 0.052(2) 0.040(2) -0.0027(18) 0.0132(17) -0.0043(16) C15 0.0366(19) 0.043(2) 0.039(2) -0.0107(16) 0.0112(17) -0.0083(15) C16 0.0334(19) 0.066(2) 0.043(2) -0.0079(18) 0.0093(18) -0.0041(16) C17 0.039(2) 0.084(3) 0.069(3) -0.019(2) 0.020(2) -0.008(2) C18 0.060(3) 0.069(3) 0.060(3) -0.008(2) 0.033(2) -0.021(2) C19 0.047(2) 0.051(2) 0.042(2) -0.0040(17) 0.0098(18) -0.0041(16) C20 0.118(4) 0.053(3) 0.067(3) -0.014(2) 0.021(3) -0.008(3) C21 0.083(3) 0.070(3) 0.103(4) -0.034(3) 0.041(3) 0.009(3) C22 0.121(4) 0.074(3) 0.061(3) -0.025(3) 0.039(3) -0.013(3) C23 0.080(3) 0.069(3) 0.079(4) -0.034(3) -0.013(3) 0.002(2) C24 0.076(3) 0.077(3) 0.107(4) -0.047(3) 0.048(3) -0.029(3) C25 0.038(2) 0.056(2) 0.044(2) 0.0040(18) 0.0199(18) 0.0156(17) C26 0.077(3) 0.056(3) 0.043(2) 0.0005(19) 0.016(2) 0.015(2) C27 0.095(3) 0.054(3) 0.064(3) 0.013(2) 0.032(3) 0.027(2) C28 0.054(2) 0.080(3) 0.065(3) 0.034(2) 0.023(2) 0.035(2) C29 0.035(2) 0.085(3) 0.047(2) 0.012(2) 0.0109(19) 0.0093(18) C30 0.040(2) 0.113(4) 0.096(4) 0.028(3) 0.018(2) -0.001(2) C31 0.058(3) 0.086(3) 0.077(3) 0.027(3) 0.038(3) 0.032(2) C32 0.076(3) 0.108(4) 0.062(3) 0.004(3) 0.043(3) 0.020(3) C33 0.067(3) 0.144(5) 0.081(4) 0.058(4) 0.045(3) 0.029(3) C34 0.068(3) 0.096(4) 0.141(5) 0.048(4) 0.048(4) -0.005(3) C35 0.0377(19) 0.044(2) 0.044(2) -0.0052(17) 0.0171(17) -0.0068(15) C36 0.041(2) 0.055(2) 0.047(2) -0.0043(19) 0.0048(18) 0.0046(17) C37 0.042(2) 0.064(3) 0.056(2) -0.020(2) 0.0139(19) -0.0189(18) C38 0.079(3) 0.041(2) 0.070(3) -0.008(2) 0.032(2) -0.018(2) C39 0.069(3) 0.054(2) 0.047(2) 0.0084(19) 0.023(2) -0.0036(19) C40 0.045(2) 0.109(4) 0.081(4) -0.003(3) 0.010(2) 0.007(2) C41 0.053(3) 0.097(4) 0.077(3) -0.031(3) 0.028(3) -0.028(2) C42 0.078(3) 0.079(3) 0.094(4) 0.018(3) 0.047(3) -0.014(2) C43 0.063(3) 0.111(4) 0.057(3) -0.024(3) 0.028(2) -0.021(3) C44 0.057(3) 0.090(3) 0.093(4) -0.033(3) 0.028(3) 0.004(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 1.761(4) . ? Fe1 C2 1.791(4) . ? Fe1 P1 2.2022(9) . ? Fe1 Se1 2.3373(5) . ? Fe1 Se2 2.3438(6) . ? Fe1 Fe2 2.6596(7) . ? Fe2 C5 1.766(5) . ? Fe2 C3 1.774(4) . ? Fe2 C4 1.782(5) . ? Fe2 Se1 2.3557(6) . ? Fe2 Se2 2.3778(6) . ? Fe2 Fe3 2.6187(7) . ? Fe3 C8 1.774(4) . ? Fe3 C6 1.787(5) . ? Fe3 C7 1.791(4) . ? Fe3 Se2 2.3604(7) . ? Fe3 Se1 2.3620(6) . ? Fe4 C20 2.024(4) . ? Fe4 C16 2.028(3) . ? Fe4 C19 2.032(3) . ? Fe4 C24 2.032(4) . ? Fe4 C15 2.033(3) . ? Fe4 C21 2.038(4) . ? Fe4 C23 2.042(4) . ? Fe4 C17 2.045(4) . ? Fe4 C22 2.046(4) . ? Fe4 C18 2.049(3) . ? Fe5 C31 2.031(3) . ? Fe5 C29 2.032(3) . ? Fe5 C28 2.032(3) . ? Fe5 C34 2.035(4) . ? Fe5 C32 2.035(4) . ? Fe5 C25 2.036(3) . ? Fe5 C30 2.037(4) . ? Fe5 C33 2.037(4) . ? Fe5 C26 2.037(3) . ? Fe5 C27 2.038(4) . ? Fe6 C42 2.021(4) . ? Fe6 C39 2.022(3) . ? Fe6 C41 2.027(4) . ? Fe6 C38 2.036(3) . ? Fe6 C35 2.037(3) . ? Fe6 C40 2.040(4) . ? Fe6 C43 2.044(4) . ? Fe6 C36 2.045(3) . ? Fe6 C44 2.050(4) . ? Fe6 C37 2.050(3) . ? P1 C11 1.732(3) . ? P1 C13 1.745(4) . ? P1 C9 1.750(3) . ? O1 C1 1.128(4) . ? O2 C2 1.134(4) . ? O3 C3 1.149(4) . ? O4 C4 1.146(4) . ? O5 C5 1.135(5) . ? O6 C6 1.136(5) . ? O7 C7 1.135(4) . ? O8 C8 1.137(4) . ? C9 C10 1.193(4) . ? C10 C15 1.436(4) . ? C11 C12 1.191(4) . ? C12 C25 1.426(4) . ? C13 C14 1.192(4) . ? C14 C35 1.427(4) . ? C15 C16 1.418(4) . ? C15 C19 1.431(4) . ? C16 C17 1.419(4) . ? C16 H16 0.9500 . ? C17 C18 1.402(5) . ? C17 H17 0.9500 . ? C18 C19 1.419(4) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.386(5) . ? C20 C24 1.394(6) . ? C20 H20 0.9500 . ? C21 C22 1.386(6) . ? C21 H21 0.9500 . ? C22 C23 1.395(6) . ? C22 H22 0.9500 . ? C23 C24 1.386(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C29 1.423(4) . ? C25 C26 1.428(5) . ? C26 C27 1.407(5) . ? C26 H26 0.9500 . ? C27 C28 1.389(5) . ? C27 H27 0.9500 . ? C28 C29 1.415(5) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.389(6) . ? C30 C34 1.405(6) . ? C30 H30 0.9500 . ? C31 C32 1.416(5) . ? C31 H31 0.9500 . ? C32 C33 1.405(6) . ? C32 H32 0.9500 . ? C33 C34 1.415(7) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C39 1.422(4) . ? C35 C36 1.426(4) . ? C36 C37 1.398(4) . ? C36 H36 0.9500 . ? C37 C38 1.393(5) . ? C37 H37 0.9500 . ? C38 C39 1.407(5) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.381(5) . ? C40 C44 1.391(6) . ? C40 H40 0.9500 . ? C41 C42 1.406(6) . ? C41 H41 0.9500 . ? C42 C43 1.399(5) . ? C42 H42 0.9500 . ? C43 C44 1.381(6) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C2 98.74(15) . . ? C1 Fe1 P1 93.68(12) . . ? C2 Fe1 P1 90.23(11) . . ? C1 Fe1 Se1 94.76(11) . . ? C2 Fe1 Se1 165.86(11) . . ? P1 Fe1 Se1 93.10(3) . . ? C1 Fe1 Se2 104.36(12) . . ? C2 Fe1 Se2 89.92(11) . . ? P1 Fe1 Se2 161.73(3) . . ? Se1 Fe1 Se2 82.64(2) . . ? C1 Fe1 Fe2 144.12(12) . . ? C2 Fe1 Fe2 110.10(11) . . ? P1 Fe1 Fe2 106.74(3) . . ? Se1 Fe1 Fe2 55.807(16) . . ? Se2 Fe1 Fe2 56.325(17) . . ? C5 Fe2 C3 101.3(2) . . ? C5 Fe2 C4 96.6(2) . . ? C3 Fe2 C4 92.83(17) . . ? C5 Fe2 Se1 126.57(17) . . ? C3 Fe2 Se1 131.92(13) . . ? C4 Fe2 Se1 86.91(13) . . ? C5 Fe2 Se2 94.85(18) . . ? C3 Fe2 Se2 90.75(12) . . ? C4 Fe2 Se2 167.14(14) . . ? Se1 Fe2 Se2 81.524(19) . . ? C5 Fe2 Fe3 77.41(13) . . ? C3 Fe2 Fe3 146.18(12) . . ? C4 Fe2 Fe3 120.98(12) . . ? Se1 Fe2 Fe3 56.398(17) . . ? Se2 Fe2 Fe3 56.131(18) . . ? C5 Fe2 Fe1 149.96(17) . . ? C3 Fe2 Fe1 81.63(13) . . ? C4 Fe2 Fe1 113.26(14) . . ? Se1 Fe2 Fe1 55.151(16) . . ? Se2 Fe2 Fe1 55.112(17) . . ? Fe3 Fe2 Fe1 83.84(2) . . ? C8 Fe3 C6 100.18(16) . . ? C8 Fe3 C7 97.39(17) . . ? C6 Fe3 C7 95.0(2) . . ? C8 Fe3 Se2 96.41(11) . . ? C6 Fe3 Se2 161.68(12) . . ? C7 Fe3 Se2 90.52(15) . . ? C8 Fe3 Se1 96.49(12) . . ? C6 Fe3 Se1 88.67(14) . . ? C7 Fe3 Se1 164.78(13) . . ? Se2 Fe3 Se1 81.76(2) . . ? C8 Fe3 Fe2 141.60(12) . . ? C6 Fe3 Fe2 104.96(12) . . ? C7 Fe3 Fe2 108.66(13) . . ? Se2 Fe3 Fe2 56.768(18) . . ? Se1 Fe3 Fe2 56.170(17) . . ? C20 Fe4 C16 107.20(16) . . ? C20 Fe4 C19 158.04(18) . . ? C16 Fe4 C19 69.03(13) . . ? C20 Fe4 C24 40.20(16) . . ? C16 Fe4 C24 124.44(19) . . ? C19 Fe4 C24 122.93(17) . . ? C20 Fe4 C15 121.84(16) . . ? C16 Fe4 C15 40.87(12) . . ? C19 Fe4 C15 41.23(12) . . ? C24 Fe4 C15 108.55(14) . . ? C20 Fe4 C21 39.90(16) . . ? C16 Fe4 C21 120.77(18) . . ? C19 Fe4 C21 160.75(19) . . ? C24 Fe4 C21 67.30(17) . . ? C15 Fe4 C21 156.46(19) . . ? C20 Fe4 C23 66.88(18) . . ? C16 Fe4 C23 161.5(2) . . ? C19 Fe4 C23 109.44(16) . . ? C24 Fe4 C23 39.76(17) . . ? C15 Fe4 C23 125.82(17) . . ? C21 Fe4 C23 66.86(18) . . ? C20 Fe4 C17 123.81(19) . . ? C16 Fe4 C17 40.77(13) . . ? C19 Fe4 C17 68.31(14) . . ? C24 Fe4 C17 160.6(2) . . ? C15 Fe4 C17 68.44(13) . . ? C21 Fe4 C17 107.34(16) . . ? C23 Fe4 C17 157.2(2) . . ? C20 Fe4 C22 66.86(17) . . ? C16 Fe4 C22 155.99(19) . . ? C19 Fe4 C22 125.30(18) . . ? C24 Fe4 C22 67.11(17) . . ? C15 Fe4 C22 162.25(19) . . ? C21 Fe4 C22 39.69(17) . . ? C23 Fe4 C22 39.91(16) . . ? C17 Fe4 C22 121.55(18) . . ? C20 Fe4 C18 159.78(19) . . ? C16 Fe4 C18 68.31(15) . . ? C19 Fe4 C18 40.70(12) . . ? C24 Fe4 C18 158.4(2) . . ? C15 Fe4 C18 68.54(13) . . ? C21 Fe4 C18 124.07(17) . . ? C23 Fe4 C18 123.4(2) . . ? C17 Fe4 C18 40.06(14) . . ? C22 Fe4 C18 108.73(16) . . ? C31 Fe5 C29 124.86(18) . . ? C31 Fe5 C28 162.1(2) . . ? C29 Fe5 C28 40.74(13) . . ? C31 Fe5 C34 67.47(18) . . ? C29 Fe5 C34 157.1(2) . . ? C28 Fe5 C34 122.04(18) . . ? C31 Fe5 C32 40.75(15) . . ? C29 Fe5 C32 107.74(17) . . ? C28 Fe5 C32 125.18(19) . . ? C34 Fe5 C32 67.8(2) . . ? C31 Fe5 C25 107.68(15) . . ? C29 Fe5 C25 40.94(12) . . ? C28 Fe5 C25 68.32(13) . . ? C34 Fe5 C25 160.8(2) . . ? C32 Fe5 C25 121.50(17) . . ? C31 Fe5 C30 39.93(16) . . ? C29 Fe5 C30 160.96(18) . . ? C28 Fe5 C30 156.8(2) . . ? C34 Fe5 C30 40.37(17) . . ? C32 Fe5 C30 68.04(19) . . ? C25 Fe5 C30 124.07(16) . . ? C31 Fe5 C33 68.16(17) . . ? C29 Fe5 C33 121.3(2) . . ? C28 Fe5 C33 108.19(17) . . ? C34 Fe5 C33 40.68(18) . . ? C32 Fe5 C33 40.38(17) . . ? C25 Fe5 C33 156.8(2) . . ? C30 Fe5 C33 68.37(19) . . ? C31 Fe5 C26 121.45(16) . . ? C29 Fe5 C26 68.79(15) . . ? C28 Fe5 C26 67.83(15) . . ? C34 Fe5 C26 124.2(2) . . ? C32 Fe5 C26 157.16(17) . . ? C25 Fe5 C26 41.06(13) . . ? C30 Fe5 C26 107.46(18) . . ? C33 Fe5 C26 160.9(2) . . ? C31 Fe5 C27 156.6(2) . . ? C29 Fe5 C27 68.20(16) . . ? C28 Fe5 C27 39.89(15) . . ? C34 Fe5 C27 108.29(19) . . ? C32 Fe5 C27 161.15(19) . . ? C25 Fe5 C27 68.35(14) . . ? C30 Fe5 C27 121.8(2) . . ? C33 Fe5 C27 124.68(19) . . ? C26 Fe5 C27 40.38(13) . . ? C42 Fe6 C39 155.39(19) . . ? C42 Fe6 C41 40.65(16) . . ? C39 Fe6 C41 120.23(17) . . ? C42 Fe6 C38 162.6(2) . . ? C39 Fe6 C38 40.55(14) . . ? C41 Fe6 C38 155.7(2) . . ? C42 Fe6 C35 120.22(16) . . ? C39 Fe6 C35 41.02(12) . . ? C41 Fe6 C35 107.09(14) . . ? C38 Fe6 C35 68.30(13) . . ? C42 Fe6 C40 67.14(19) . . ? C39 Fe6 C40 108.37(17) . . ? C41 Fe6 C40 39.68(16) . . ? C38 Fe6 C40 122.21(19) . . ? C35 Fe6 C40 125.32(17) . . ? C42 Fe6 C43 40.27(16) . . ? C39 Fe6 C43 162.45(18) . . ? C41 Fe6 C43 67.68(16) . . ? C38 Fe6 C43 126.32(17) . . ? C35 Fe6 C43 155.71(19) . . ? C40 Fe6 C43 66.75(18) . . ? C42 Fe6 C36 108.23(16) . . ? C39 Fe6 C36 68.32(14) . . ? C41 Fe6 C36 125.81(17) . . ? C38 Fe6 C36 67.29(14) . . ? C35 Fe6 C36 40.90(12) . . ? C40 Fe6 C36 162.45(18) . . ? C43 Fe6 C36 121.54(18) . . ? C42 Fe6 C44 66.99(18) . . ? C39 Fe6 C44 126.12(19) . . ? C41 Fe6 C44 67.04(17) . . ? C38 Fe6 C44 109.76(17) . . ? C35 Fe6 C44 162.43(18) . . ? C40 Fe6 C44 39.75(16) . . ? C43 Fe6 C44 39.44(16) . . ? C36 Fe6 C44 155.94(18) . . ? C42 Fe6 C37 126.00(19) . . ? C39 Fe6 C37 67.97(15) . . ? C41 Fe6 C37 162.67(19) . . ? C38 Fe6 C37 39.86(14) . . ? C35 Fe6 C37 68.21(13) . . ? C40 Fe6 C37 156.48(19) . . ? C43 Fe6 C37 109.30(16) . . ? C36 Fe6 C37 39.91(12) . . ? C44 Fe6 C37 122.30(16) . . ? Fe1 Se1 Fe2 69.042(19) . . ? Fe1 Se1 Fe3 97.25(2) . . ? Fe2 Se1 Fe3 67.432(19) . . ? Fe1 Se2 Fe3 97.12(2) . . ? Fe1 Se2 Fe2 68.562(18) . . ? Fe3 Se2 Fe2 67.10(2) . . ? C11 P1 C13 103.72(16) . . ? C11 P1 C9 102.93(14) . . ? C13 P1 C9 103.20(15) . . ? C11 P1 Fe1 116.16(11) . . ? C13 P1 Fe1 113.79(11) . . ? C9 P1 Fe1 115.39(11) . . ? O1 C1 Fe1 177.1(3) . . ? O2 C2 Fe1 179.0(3) . . ? O3 C3 Fe2 177.0(4) . . ? O4 C4 Fe2 178.7(4) . . ? O5 C5 Fe2 174.6(5) . . ? O6 C6 Fe3 177.6(4) . . ? O7 C7 Fe3 177.9(5) . . ? O8 C8 Fe3 177.7(3) . . ? C10 C9 P1 174.5(3) . . ? C9 C10 C15 176.5(3) . . ? C12 C11 P1 174.9(3) . . ? C11 C12 C25 177.6(3) . . ? C14 C13 P1 174.4(3) . . ? C13 C14 C35 175.9(3) . . ? C16 C15 C19 107.7(3) . . ? C16 C15 C10 125.7(3) . . ? C19 C15 C10 126.6(3) . . ? C16 C15 Fe4 69.38(18) . . ? C19 C15 Fe4 69.34(18) . . ? C10 C15 Fe4 126.5(2) . . ? C15 C16 C17 107.9(3) . . ? C15 C16 Fe4 69.75(18) . . ? C17 C16 Fe4 70.2(2) . . ? C15 C16 H16 126.1 . . ? C17 C16 H16 126.1 . . ? Fe4 C16 H16 125.5 . . ? C18 C17 C16 108.5(3) . . ? C18 C17 Fe4 70.2(2) . . ? C16 C17 Fe4 68.98(19) . . ? C18 C17 H17 125.8 . . ? C16 C17 H17 125.8 . . ? Fe4 C17 H17 126.7 . . ? C17 C18 C19 108.4(3) . . ? C17 C18 Fe4 69.8(2) . . ? C19 C18 Fe4 68.98(18) . . ? C17 C18 H18 125.8 . . ? C19 C18 H18 125.8 . . ? Fe4 C18 H18 127.0 . . ? C18 C19 C15 107.5(3) . . ? C18 C19 Fe4 70.3(2) . . ? C15 C19 Fe4 69.43(18) . . ? C18 C19 H19 126.2 . . ? C15 C19 H19 126.2 . . ? Fe4 C19 H19 125.6 . . ? C21 C20 C24 108.4(4) . . ? C21 C20 Fe4 70.6(2) . . ? C24 C20 Fe4 70.2(2) . . ? C21 C20 H20 125.8 . . ? C24 C20 H20 125.8 . . ? Fe4 C20 H20 125.0 . . ? C20 C21 C22 107.9(4) . . ? C20 C21 Fe4 69.5(2) . . ? C22 C21 Fe4 70.4(2) . . ? C20 C21 H21 126.0 . . ? C22 C21 H21 126.0 . . ? Fe4 C21 H21 125.6 . . ? C21 C22 C23 107.8(4) . . ? C21 C22 Fe4 69.9(2) . . ? C23 C22 Fe4 69.9(2) . . ? C21 C22 H22 126.1 . . ? C23 C22 H22 126.1 . . ? Fe4 C22 H22 125.7 . . ? C24 C23 C22 108.3(4) . . ? C24 C23 Fe4 69.7(2) . . ? C22 C23 Fe4 70.2(3) . . ? C24 C23 H23 125.8 . . ? C22 C23 H23 125.8 . . ? Fe4 C23 H23 125.8 . . ? C23 C24 C20 107.4(4) . . ? C23 C24 Fe4 70.5(2) . . ? C20 C24 Fe4 69.6(2) . . ? C23 C24 H24 126.3 . . ? C20 C24 H24 126.3 . . ? Fe4 C24 H24 125.2 . . ? C29 C25 C12 126.5(3) . . ? C29 C25 C26 107.5(3) . . ? C12 C25 C26 126.0(3) . . ? C29 C25 Fe5 69.40(19) . . ? C12 C25 Fe5 127.1(2) . . ? C26 C25 Fe5 69.53(19) . . ? C27 C26 C25 107.6(4) . . ? C27 C26 Fe5 69.8(2) . . ? C25 C26 Fe5 69.41(19) . . ? C27 C26 H26 126.2 . . ? C25 C26 H26 126.2 . . ? Fe5 C26 H26 126.1 . . ? C28 C27 C26 108.7(4) . . ? C28 C27 Fe5 69.8(2) . . ? C26 C27 Fe5 69.8(2) . . ? C28 C27 H27 125.7 . . ? C26 C27 H27 125.7 . . ? Fe5 C27 H27 126.3 . . ? C27 C28 C29 109.0(3) . . ? C27 C28 Fe5 70.3(2) . . ? C29 C28 Fe5 69.63(18) . . ? C27 C28 H28 125.5 . . ? C29 C28 H28 125.5 . . ? Fe5 C28 H28 126.2 . . ? C28 C29 C25 107.2(3) . . ? C28 C29 Fe5 69.6(2) . . ? C25 C29 Fe5 69.67(19) . . ? C28 C29 H29 126.4 . . ? C25 C29 H29 126.4 . . ? Fe5 C29 H29 125.9 . . ? C31 C30 C34 107.8(5) . . ? C31 C30 Fe5 69.8(2) . . ? C34 C30 Fe5 69.7(2) . . ? C31 C30 H30 126.1 . . ? C34 C30 H30 126.1 . . ? Fe5 C30 H30 125.9 . . ? C30 C31 C32 108.6(4) . . ? C30 C31 Fe5 70.2(2) . . ? C32 C31 Fe5 69.8(2) . . ? C30 C31 H31 125.7 . . ? C32 C31 H31 125.7 . . ? Fe5 C31 H31 125.9 . . ? C33 C32 C31 107.8(4) . . ? C33 C32 Fe5 69.9(2) . . ? C31 C32 Fe5 69.5(2) . . ? C33 C32 H32 126.1 . . ? C31 C32 H32 126.1 . . ? Fe5 C32 H32 126.1 . . ? C32 C33 C34 107.3(4) . . ? C32 C33 Fe5 69.8(2) . . ? C34 C33 Fe5 69.6(3) . . ? C32 C33 H33 126.4 . . ? C34 C33 H33 126.4 . . ? Fe5 C33 H33 125.9 . . ? C30 C34 C33 108.5(5) . . ? C30 C34 Fe5 69.9(2) . . ? C33 C34 Fe5 69.7(2) . . ? C30 C34 H34 125.7 . . ? C33 C34 H34 125.7 . . ? Fe5 C34 H34 126.2 . . ? C39 C35 C36 106.6(3) . . ? C39 C35 C14 126.8(3) . . ? C36 C35 C14 126.6(3) . . ? C39 C35 Fe6 68.92(18) . . ? C36 C35 Fe6 69.83(18) . . ? C14 C35 Fe6 127.9(2) . . ? C37 C36 C35 108.5(3) . . ? C37 C36 Fe6 70.27(18) . . ? C35 C36 Fe6 69.27(17) . . ? C37 C36 H36 125.7 . . ? C35 C36 H36 125.7 . . ? Fe6 C36 H36 126.3 . . ? C38 C37 C36 108.2(3) . . ? C38 C37 Fe6 69.5(2) . . ? C36 C37 Fe6 69.82(18) . . ? C38 C37 H37 125.9 . . ? C36 C37 H37 125.9 . . ? Fe6 C37 H37 126.3 . . ? C37 C38 C39 108.8(3) . . ? C37 C38 Fe6 70.6(2) . . ? C39 C38 Fe6 69.18(19) . . ? C37 C38 H38 125.6 . . ? C39 C38 H38 125.6 . . ? Fe6 C38 H38 126.2 . . ? C38 C39 C35 107.9(3) . . ? C38 C39 Fe6 70.3(2) . . ? C35 C39 Fe6 70.06(18) . . ? C38 C39 H39 126.1 . . ? C35 C39 H39 126.1 . . ? Fe6 C39 H39 125.2 . . ? C41 C40 C44 108.7(4) . . ? C41 C40 Fe6 69.6(2) . . ? C44 C40 Fe6 70.5(2) . . ? C41 C40 H40 125.7 . . ? C44 C40 H40 125.7 . . ? Fe6 C40 H40 125.8 . . ? C40 C41 C42 107.4(4) . . ? C40 C41 Fe6 70.7(2) . . ? C42 C41 Fe6 69.4(2) . . ? C40 C41 H41 126.3 . . ? C42 C41 H41 126.3 . . ? Fe6 C41 H41 125.2 . . ? C43 C42 C41 107.8(4) . . ? C43 C42 Fe6 70.7(2) . . ? C41 C42 Fe6 69.9(2) . . ? C43 C42 H42 126.1 . . ? C41 C42 H42 126.1 . . ? Fe6 C42 H42 124.9 . . ? C44 C43 C42 107.8(4) . . ? C44 C43 Fe6 70.5(2) . . ? C42 C43 Fe6 69.0(2) . . ? C44 C43 H43 126.1 . . ? C42 C43 H43 126.1 . . ? Fe6 C43 H43 125.9 . . ? C43 C44 C40 108.3(4) . . ? C43 C44 Fe6 70.0(2) . . ? C40 C44 Fe6 69.7(2) . . ? C43 C44 H44 125.8 . . ? C40 C44 H44 125.8 . . ? Fe6 C44 H44 126.0 . . ? 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 C1 Fe1 Fe2 C5 -64.4(4) . . . . ? C2 Fe1 Fe2 C5 77.0(4) . . . . ? P1 Fe1 Fe2 C5 173.6(4) . . . . ? Se1 Fe1 Fe2 C5 -104.2(4) . . . . ? Se2 Fe1 Fe2 C5 1.2(4) . . . . ? C1 Fe1 Fe2 C3 -162.4(2) . . . . ? C2 Fe1 Fe2 C3 -21.03(16) . . . . ? P1 Fe1 Fe2 C3 75.54(11) . . . . ? Se1 Fe1 Fe2 C3 157.72(11) . . . . ? Se2 Fe1 Fe2 C3 -96.82(11) . . . . ? C1 Fe1 Fe2 C4 108.1(2) . . . . ? C2 Fe1 Fe2 C4 -110.52(18) . . . . ? P1 Fe1 Fe2 C4 -13.94(14) . . . . ? Se1 Fe1 Fe2 C4 68.23(13) . . . . ? Se2 Fe1 Fe2 C4 173.69(13) . . . . ? C1 Fe1 Fe2 Se1 39.83(18) . . . . ? C2 Fe1 Fe2 Se1 -178.75(12) . . . . ? P1 Fe1 Fe2 Se1 -82.18(3) . . . . ? Se2 Fe1 Fe2 Se1 105.46(2) . . . . ? C1 Fe1 Fe2 Se2 -65.63(18) . . . . ? C2 Fe1 Fe2 Se2 75.79(11) . . . . ? P1 Fe1 Fe2 Se2 172.36(3) . . . . ? Se1 Fe1 Fe2 Se2 -105.46(2) . . . . ? C1 Fe1 Fe2 Fe3 -13.08(18) . . . . ? C2 Fe1 Fe2 Fe3 128.34(11) . . . . ? P1 Fe1 Fe2 Fe3 -135.09(3) . . . . ? Se1 Fe1 Fe2 Fe3 -52.908(18) . . . . ? Se2 Fe1 Fe2 Fe3 52.551(19) . . . . ? C5 Fe2 Fe3 C8 157.0(3) . . . . ? C3 Fe2 Fe3 C8 65.5(3) . . . . ? C4 Fe2 Fe3 C8 -112.9(2) . . . . ? Se1 Fe2 Fe3 C8 -51.20(18) . . . . ? Se2 Fe2 Fe3 C8 52.27(18) . . . . ? Fe1 Fe2 Fe3 C8 0.61(18) . . . . ? C5 Fe2 Fe3 C6 -73.8(3) . . . . ? C3 Fe2 Fe3 C6 -165.3(3) . . . . ? C4 Fe2 Fe3 C6 16.3(2) . . . . ? Se1 Fe2 Fe3 C6 77.99(15) . . . . ? Se2 Fe2 Fe3 C6 -178.55(15) . . . . ? Fe1 Fe2 Fe3 C6 129.80(15) . . . . ? C5 Fe2 Fe3 C7 26.8(3) . . . . ? C3 Fe2 Fe3 C7 -64.6(3) . . . . ? C4 Fe2 Fe3 C7 117.0(2) . . . . ? Se1 Fe2 Fe3 C7 178.65(17) . . . . ? Se2 Fe2 Fe3 C7 -77.88(17) . . . . ? Fe1 Fe2 Fe3 C7 -129.54(17) . . . . ? C5 Fe2 Fe3 Se2 104.7(2) . . . . ? C3 Fe2 Fe3 Se2 13.2(2) . . . . ? C4 Fe2 Fe3 Se2 -165.13(16) . . . . ? Se1 Fe2 Fe3 Se2 -103.46(2) . . . . ? Fe1 Fe2 Fe3 Se2 -51.655(17) . . . . ? C5 Fe2 Fe3 Se1 -151.8(2) . . . . ? C3 Fe2 Fe3 Se1 116.7(2) . . . . ? C4 Fe2 Fe3 Se1 -61.67(16) . . . . ? Se2 Fe2 Fe3 Se1 103.46(2) . . . . ? Fe1 Fe2 Fe3 Se1 51.809(16) . . . . ? C1 Fe1 Se1 Fe2 -157.87(11) . . . . ? C2 Fe1 Se1 Fe2 4.8(4) . . . . ? P1 Fe1 Se1 Fe2 108.18(3) . . . . ? Se2 Fe1 Se1 Fe2 -53.975(18) . . . . ? C1 Fe1 Se1 Fe3 -95.45(11) . . . . ? C2 Fe1 Se1 Fe3 67.2(4) . . . . ? P1 Fe1 Se1 Fe3 170.59(3) . . . . ? Se2 Fe1 Se1 Fe3 8.44(2) . . . . ? Fe2 Fe1 Se1 Fe3 62.42(2) . . . . ? C5 Fe2 Se1 Fe1 142.8(2) . . . . ? C3 Fe2 Se1 Fe1 -30.27(16) . . . . ? C4 Fe2 Se1 Fe1 -121.30(13) . . . . ? Se2 Fe2 Se1 Fe1 53.066(18) . . . . ? Fe3 Fe2 Se1 Fe1 107.79(2) . . . . ? C5 Fe2 Se1 Fe3 35.0(2) . . . . ? C3 Fe2 Se1 Fe3 -138.06(16) . . . . ? C4 Fe2 Se1 Fe3 130.91(13) . . . . ? Se2 Fe2 Se1 Fe3 -54.73(2) . . . . ? Fe1 Fe2 Se1 Fe3 -107.79(2) . . . . ? C8 Fe3 Se1 Fe1 87.16(11) . . . . ? C6 Fe3 Se1 Fe1 -172.74(13) . . . . ? C7 Fe3 Se1 Fe1 -68.5(6) . . . . ? Se2 Fe3 Se1 Fe1 -8.40(2) . . . . ? Fe2 Fe3 Se1 Fe1 -63.68(2) . . . . ? C8 Fe3 Se1 Fe2 150.85(11) . . . . ? C6 Fe3 Se1 Fe2 -109.06(13) . . . . ? C7 Fe3 Se1 Fe2 -4.9(6) . . . . ? Se2 Fe3 Se1 Fe2 55.281(19) . . . . ? C1 Fe1 Se2 Fe3 84.61(11) . . . . ? C2 Fe1 Se2 Fe3 -176.39(11) . . . . ? P1 Fe1 Se2 Fe3 -85.89(10) . . . . ? Se1 Fe1 Se2 Fe3 -8.45(2) . . . . ? Fe2 Fe1 Se2 Fe3 -61.94(2) . . . . ? C1 Fe1 Se2 Fe2 146.56(11) . . . . ? C2 Fe1 Se2 Fe2 -114.44(11) . . . . ? P1 Fe1 Se2 Fe2 -23.95(10) . . . . ? Se1 Fe1 Se2 Fe2 53.499(18) . . . . ? C8 Fe3 Se2 Fe1 -87.29(12) . . . . ? C6 Fe3 Se2 Fe1 67.6(5) . . . . ? C7 Fe3 Se2 Fe1 175.22(13) . . . . ? Se1 Fe3 Se2 Fe1 8.374(19) . . . . ? Fe2 Fe3 Se2 Fe1 63.09(2) . . . . ? C8 Fe3 Se2 Fe2 -150.38(12) . . . . ? C6 Fe3 Se2 Fe2 4.5(5) . . . . ? C7 Fe3 Se2 Fe2 112.13(13) . . . . ? Se1 Fe3 Se2 Fe2 -54.715(18) . . . . ? C5 Fe2 Se2 Fe1 -179.39(18) . . . . ? C3 Fe2 Se2 Fe1 79.24(12) . . . . ? C4 Fe2 Se2 Fe1 -27.0(6) . . . . ? Se1 Fe2 Se2 Fe1 -53.102(17) . . . . ? Fe3 Fe2 Se2 Fe1 -108.08(2) . . . . ? C5 Fe2 Se2 Fe3 -71.31(18) . . . . ? C3 Fe2 Se2 Fe3 -172.68(12) . . . . ? C4 Fe2 Se2 Fe3 81.1(6) . . . . ? Se1 Fe2 Se2 Fe3 54.980(18) . . . . ? Fe1 Fe2 Se2 Fe3 108.08(2) . . . . ? C1 Fe1 P1 C11 168.92(16) . . . . ? C2 Fe1 P1 C11 70.15(16) . . . . ? Se1 Fe1 P1 C11 -96.11(12) . . . . ? Se2 Fe1 P1 C11 -20.30(17) . . . . ? Fe2 Fe1 P1 C11 -40.95(12) . . . . ? C1 Fe1 P1 C13 48.57(16) . . . . ? C2 Fe1 P1 C13 -50.20(16) . . . . ? Se1 Fe1 P1 C13 143.55(12) . . . . ? Se2 Fe1 P1 C13 -140.65(14) . . . . ? Fe2 Fe1 P1 C13 -161.30(12) . . . . ? C1 Fe1 P1 C9 -70.48(16) . . . . ? C2 Fe1 P1 C9 -169.25(16) . . . . ? Se1 Fe1 P1 C9 24.50(12) . . . . ? Se2 Fe1 P1 C9 100.31(15) . . . . ? Fe2 Fe1 P1 C9 79.65(12) . . . . ? C2 Fe1 C1 O1 153(8) . . . . ? P1 Fe1 C1 O1 62(8) . . . . ? Se1 Fe1 C1 O1 -32(8) . . . . ? Se2 Fe1 C1 O1 -115(8) . . . . ? Fe2 Fe1 C1 O1 -64(8) . . . . ? C1 Fe1 C2 O2 78(19) . . . . ? P1 Fe1 C2 O2 172(100) . . . . ? Se1 Fe1 C2 O2 -84(19) . . . . ? Se2 Fe1 C2 O2 -26(19) . . . . ? Fe2 Fe1 C2 O2 -80(19) . . . . ? C5 Fe2 C3 O3 20(7) . . . . ? C4 Fe2 C3 O3 -77(7) . . . . ? Se1 Fe2 C3 O3 -165(7) . . . . ? Se2 Fe2 C3 O3 115(7) . . . . ? Fe3 Fe2 C3 O3 104(7) . . . . ? Fe1 Fe2 C3 O3 170(7) . . . . ? C5 Fe2 C4 O4 -124(18) . . . . ? C3 Fe2 C4 O4 -23(18) . . . . ? Se1 Fe2 C4 O4 109(18) . . . . ? Se2 Fe2 C4 O4 83(18) . . . . ? Fe3 Fe2 C4 O4 156(18) . . . . ? Fe1 Fe2 C4 O4 60(18) . . . . ? C3 Fe2 C5 O5 -9(6) . . . . ? C4 Fe2 C5 O5 85(6) . . . . ? Se1 Fe2 C5 O5 176(6) . . . . ? Se2 Fe2 C5 O5 -101(6) . . . . ? Fe3 Fe2 C5 O5 -154(7) . . . . ? Fe1 Fe2 C5 O5 -102(6) . . . . ? C8 Fe3 C6 O6 103(10) . . . . ? C7 Fe3 C6 O6 -158(10) . . . . ? Se2 Fe3 C6 O6 -51(10) . . . . ? Se1 Fe3 C6 O6 7(10) . . . . ? Fe2 Fe3 C6 O6 -48(10) . . . . ? C8 Fe3 C7 O7 -48(12) . . . . ? C6 Fe3 C7 O7 -149(12) . . . . ? Se2 Fe3 C7 O7 49(12) . . . . ? Se1 Fe3 C7 O7 108(12) . . . . ? Fe2 Fe3 C7 O7 104(12) . . . . ? C6 Fe3 C8 O8 161(10) . . . . ? C7 Fe3 C8 O8 65(10) . . . . ? Se2 Fe3 C8 O8 -26(10) . . . . ? Se1 Fe3 C8 O8 -109(10) . . . . ? Fe2 Fe3 C8 O8 -68(10) . . . . ? C11 P1 C9 C10 127(3) . . . . ? C13 P1 C9 C10 -125(3) . . . . ? Fe1 P1 C9 C10 0(3) . . . . ? P1 C9 C10 C15 168(4) . . . . ? C13 P1 C11 C12 166(3) . . . . ? C9 P1 C11 C12 -87(3) . . . . ? Fe1 P1 C11 C12 40(3) . . . . ? P1 C11 C12 C25 81(10) . . . . ? C11 P1 C13 C14 -173(3) . . . . ? C9 P1 C13 C14 80(3) . . . . ? Fe1 P1 C13 C14 -46(3) . . . . ? P1 C13 C14 C35 -109(5) . . . . ? C9 C10 C15 C16 41(5) . . . . ? C9 C10 C15 C19 -140(5) . . . . ? C9 C10 C15 Fe4 130(5) . . . . ? C20 Fe4 C15 C16 79.3(3) . . . . ? C19 Fe4 C15 C16 -119.3(3) . . . . ? C24 Fe4 C15 C16 121.6(3) . . . . ? C21 Fe4 C15 C16 46.0(4) . . . . ? C23 Fe4 C15 C16 162.3(2) . . . . ? C17 Fe4 C15 C16 -38.0(2) . . . . ? C22 Fe4 C15 C16 -165.7(5) . . . . ? C18 Fe4 C15 C16 -81.2(2) . . . . ? C20 Fe4 C15 C19 -161.4(2) . . . . ? C16 Fe4 C15 C19 119.3(3) . . . . ? C24 Fe4 C15 C19 -119.1(3) . . . . ? C21 Fe4 C15 C19 165.3(4) . . . . ? C23 Fe4 C15 C19 -78.4(3) . . . . ? C17 Fe4 C15 C19 81.3(2) . . . . ? C22 Fe4 C15 C19 -46.4(6) . . . . ? C18 Fe4 C15 C19 38.1(2) . . . . ? C20 Fe4 C15 C10 -40.5(4) . . . . ? C16 Fe4 C15 C10 -119.8(4) . . . . ? C19 Fe4 C15 C10 120.9(4) . . . . ? C24 Fe4 C15 C10 1.8(4) . . . . ? C21 Fe4 C15 C10 -73.8(5) . . . . ? C23 Fe4 C15 C10 42.5(4) . . . . ? C17 Fe4 C15 C10 -157.8(3) . . . . ? C22 Fe4 C15 C10 74.5(6) . . . . ? C18 Fe4 C15 C10 159.0(3) . . . . ? C19 C15 C16 C17 1.2(4) . . . . ? C10 C15 C16 C17 -179.0(3) . . . . ? Fe4 C15 C16 C17 60.2(2) . . . . ? C19 C15 C16 Fe4 -59.0(2) . . . . ? C10 C15 C16 Fe4 120.9(3) . . . . ? C20 Fe4 C16 C15 -119.1(2) . . . . ? C19 Fe4 C16 C15 38.00(18) . . . . ? C24 Fe4 C16 C15 -78.3(3) . . . . ? C21 Fe4 C16 C15 -160.5(2) . . . . ? C23 Fe4 C16 C15 -50.8(6) . . . . ? C17 Fe4 C16 C15 118.7(3) . . . . ? C22 Fe4 C16 C15 169.3(4) . . . . ? C18 Fe4 C16 C15 81.8(2) . . . . ? C20 Fe4 C16 C17 122.2(3) . . . . ? C19 Fe4 C16 C17 -80.7(2) . . . . ? C24 Fe4 C16 C17 163.0(3) . . . . ? C15 Fe4 C16 C17 -118.7(3) . . . . ? C21 Fe4 C16 C17 80.8(3) . . . . ? C23 Fe4 C16 C17 -169.5(5) . . . . ? C22 Fe4 C16 C17 50.6(5) . . . . ? C18 Fe4 C16 C17 -36.9(2) . . . . ? C15 C16 C17 C18 -0.6(4) . . . . ? Fe4 C16 C17 C18 59.2(3) . . . . ? C15 C16 C17 Fe4 -59.8(2) . . . . ? C20 Fe4 C17 C18 163.4(2) . . . . ? C16 Fe4 C17 C18 -120.0(3) . . . . ? C19 Fe4 C17 C18 -37.4(2) . . . . ? C24 Fe4 C17 C18 -166.6(4) . . . . ? C15 Fe4 C17 C18 -81.9(2) . . . . ? C21 Fe4 C17 C18 122.7(3) . . . . ? C23 Fe4 C17 C18 51.4(5) . . . . ? C22 Fe4 C17 C18 81.7(3) . . . . ? C20 Fe4 C17 C16 -76.6(3) . . . . ? C19 Fe4 C17 C16 82.6(2) . . . . ? C24 Fe4 C17 C16 -46.6(5) . . . . ? C15 Fe4 C17 C16 38.1(2) . . . . ? C21 Fe4 C17 C16 -117.3(3) . . . . ? C23 Fe4 C17 C16 171.4(4) . . . . ? C22 Fe4 C17 C16 -158.3(2) . . . . ? C18 Fe4 C17 C16 120.0(3) . . . . ? C16 C17 C18 C19 -0.2(4) . . . . ? Fe4 C17 C18 C19 58.3(2) . . . . ? C16 C17 C18 Fe4 -58.5(2) . . . . ? C20 Fe4 C18 C17 -43.3(6) . . . . ? C16 Fe4 C18 C17 37.5(2) . . . . ? C19 Fe4 C18 C17 120.1(3) . . . . ? C24 Fe4 C18 C17 167.9(4) . . . . ? C15 Fe4 C18 C17 81.6(2) . . . . ? C21 Fe4 C18 C17 -75.8(3) . . . . ? C23 Fe4 C18 C17 -158.8(2) . . . . ? C22 Fe4 C18 C17 -117.1(3) . . . . ? C20 Fe4 C18 C19 -163.5(4) . . . . ? C16 Fe4 C18 C19 -82.6(2) . . . . ? C24 Fe4 C18 C19 47.8(5) . . . . ? C15 Fe4 C18 C19 -38.5(2) . . . . ? C21 Fe4 C18 C19 164.0(2) . . . . ? C23 Fe4 C18 C19 81.1(3) . . . . ? C17 Fe4 C18 C19 -120.1(3) . . . . ? C22 Fe4 C18 C19 122.8(3) . . . . ? C17 C18 C19 C15 0.9(4) . . . . ? Fe4 C18 C19 C15 59.7(2) . . . . ? C17 C18 C19 Fe4 -58.8(3) . . . . ? C16 C15 C19 C18 -1.3(4) . . . . ? C10 C15 C19 C18 178.9(3) . . . . ? Fe4 C15 C19 C18 -60.3(2) . . . . ? C16 C15 C19 Fe4 59.0(2) . . . . ? C10 C15 C19 Fe4 -120.8(3) . . . . ? C20 Fe4 C19 C18 164.8(4) . . . . ? C16 Fe4 C19 C18 80.7(2) . . . . ? C24 Fe4 C19 C18 -161.0(3) . . . . ? C15 Fe4 C19 C18 118.4(3) . . . . ? C21 Fe4 C19 C18 -43.7(6) . . . . ? C23 Fe4 C19 C18 -119.0(3) . . . . ? C17 Fe4 C19 C18 36.8(2) . . . . ? C22 Fe4 C19 C18 -77.3(3) . . . . ? C20 Fe4 C19 C15 46.4(5) . . . . ? C16 Fe4 C19 C15 -37.68(17) . . . . ? C24 Fe4 C19 C15 80.6(3) . . . . ? C21 Fe4 C19 C15 -162.1(5) . . . . ? C23 Fe4 C19 C15 122.6(2) . . . . ? C17 Fe4 C19 C15 -81.6(2) . . . . ? C22 Fe4 C19 C15 164.3(2) . . . . ? C18 Fe4 C19 C15 -118.4(3) . . . . ? C16 Fe4 C20 C21 -117.7(3) . . . . ? C19 Fe4 C20 C21 165.8(4) . . . . ? C24 Fe4 C20 C21 118.9(4) . . . . ? C15 Fe4 C20 C21 -160.0(3) . . . . ? C23 Fe4 C20 C21 81.1(3) . . . . ? C17 Fe4 C20 C21 -76.0(3) . . . . ? C22 Fe4 C20 C21 37.5(3) . . . . ? C18 Fe4 C20 C21 -43.9(6) . . . . ? C16 Fe4 C20 C24 123.4(3) . . . . ? C19 Fe4 C20 C24 46.9(5) . . . . ? C15 Fe4 C20 C24 81.1(3) . . . . ? C21 Fe4 C20 C24 -118.9(4) . . . . ? C23 Fe4 C20 C24 -37.8(3) . . . . ? C17 Fe4 C20 C24 165.1(3) . . . . ? C22 Fe4 C20 C24 -81.4(3) . . . . ? C18 Fe4 C20 C24 -162.8(4) . . . . ? C24 C20 C21 C22 0.1(5) . . . . ? Fe4 C20 C21 C22 -60.2(3) . . . . ? C24 C20 C21 Fe4 60.3(3) . . . . ? C16 Fe4 C21 C20 79.9(3) . . . . ? C19 Fe4 C21 C20 -163.9(4) . . . . ? C24 Fe4 C21 C20 -37.8(3) . . . . ? C15 Fe4 C21 C20 46.7(5) . . . . ? C23 Fe4 C21 C20 -81.1(3) . . . . ? C17 Fe4 C21 C20 122.4(3) . . . . ? C22 Fe4 C21 C20 -118.8(4) . . . . ? C18 Fe4 C21 C20 163.2(3) . . . . ? C20 Fe4 C21 C22 118.8(4) . . . . ? C16 Fe4 C21 C22 -161.3(3) . . . . ? C19 Fe4 C21 C22 -45.1(6) . . . . ? C24 Fe4 C21 C22 81.0(3) . . . . ? C15 Fe4 C21 C22 165.5(3) . . . . ? C23 Fe4 C21 C22 37.7(3) . . . . ? C17 Fe4 C21 C22 -118.8(3) . . . . ? C18 Fe4 C21 C22 -78.0(3) . . . . ? C20 C21 C22 C23 -0.2(5) . . . . ? Fe4 C21 C22 C23 -59.8(3) . . . . ? C20 C21 C22 Fe4 59.6(3) . . . . ? C20 Fe4 C22 C21 -37.7(3) . . . . ? C16 Fe4 C22 C21 42.6(5) . . . . ? C19 Fe4 C22 C21 163.4(3) . . . . ? C24 Fe4 C22 C21 -81.5(3) . . . . ? C15 Fe4 C22 C21 -160.8(4) . . . . ? C23 Fe4 C22 C21 -118.8(4) . . . . ? C17 Fe4 C22 C21 78.9(3) . . . . ? C18 Fe4 C22 C21 121.2(3) . . . . ? C20 Fe4 C22 C23 81.1(3) . . . . ? C16 Fe4 C22 C23 161.4(4) . . . . ? C19 Fe4 C22 C23 -77.8(3) . . . . ? C24 Fe4 C22 C23 37.3(3) . . . . ? C15 Fe4 C22 C23 -42.0(6) . . . . ? C21 Fe4 C22 C23 118.8(4) . . . . ? C17 Fe4 C22 C23 -162.3(3) . . . . ? C18 Fe4 C22 C23 -120.0(3) . . . . ? C21 C22 C23 C24 0.3(5) . . . . ? Fe4 C22 C23 C24 -59.5(3) . . . . ? C21 C22 C23 Fe4 59.8(3) . . . . ? C20 Fe4 C23 C24 38.2(2) . . . . ? C16 Fe4 C23 C24 -36.6(6) . . . . ? C19 Fe4 C23 C24 -118.5(3) . . . . ? C15 Fe4 C23 C24 -75.3(3) . . . . ? C21 Fe4 C23 C24 81.8(3) . . . . ? C17 Fe4 C23 C24 161.4(4) . . . . ? C22 Fe4 C23 C24 119.3(4) . . . . ? C18 Fe4 C23 C24 -161.6(3) . . . . ? C20 Fe4 C23 C22 -81.0(3) . . . . ? C16 Fe4 C23 C22 -155.9(5) . . . . ? C19 Fe4 C23 C22 122.2(3) . . . . ? C24 Fe4 C23 C22 -119.3(4) . . . . ? C15 Fe4 C23 C22 165.4(3) . . . . ? C21 Fe4 C23 C22 -37.5(3) . . . . ? C17 Fe4 C23 C22 42.1(6) . . . . ? C18 Fe4 C23 C22 79.1(3) . . . . ? C22 C23 C24 C20 -0.2(5) . . . . ? Fe4 C23 C24 C20 -60.0(3) . . . . ? C22 C23 C24 Fe4 59.8(3) . . . . ? C21 C20 C24 C23 0.1(5) . . . . ? Fe4 C20 C24 C23 60.6(3) . . . . ? C21 C20 C24 Fe4 -60.5(3) . . . . ? C20 Fe4 C24 C23 -118.1(4) . . . . ? C16 Fe4 C24 C23 166.7(3) . . . . ? C19 Fe4 C24 C23 80.9(3) . . . . ? C15 Fe4 C24 C23 124.2(3) . . . . ? C21 Fe4 C24 C23 -80.6(3) . . . . ? C17 Fe4 C24 C23 -158.2(4) . . . . ? C22 Fe4 C24 C23 -37.4(3) . . . . ? C18 Fe4 C24 C23 45.8(5) . . . . ? C16 Fe4 C24 C20 -75.2(3) . . . . ? C19 Fe4 C24 C20 -161.0(2) . . . . ? C15 Fe4 C24 C20 -117.7(3) . . . . ? C21 Fe4 C24 C20 37.5(3) . . . . ? C23 Fe4 C24 C20 118.1(4) . . . . ? C17 Fe4 C24 C20 -40.0(6) . . . . ? C22 Fe4 C24 C20 80.7(3) . . . . ? C18 Fe4 C24 C20 163.9(4) . . . . ? C11 C12 C25 C29 94(9) . . . . ? C11 C12 C25 C26 -84(9) . . . . ? C11 C12 C25 Fe5 -175(100) . . . . ? C31 Fe5 C25 C29 123.2(2) . . . . ? C28 Fe5 C25 C29 -38.2(2) . . . . ? C34 Fe5 C25 C29 -164.7(5) . . . . ? C32 Fe5 C25 C29 80.7(3) . . . . ? C30 Fe5 C25 C29 164.1(3) . . . . ? C33 Fe5 C25 C29 47.6(5) . . . . ? C26 Fe5 C25 C29 -118.9(3) . . . . ? C27 Fe5 C25 C29 -81.3(2) . . . . ? C31 Fe5 C25 C12 2.5(4) . . . . ? C29 Fe5 C25 C12 -120.8(4) . . . . ? C28 Fe5 C25 C12 -159.0(4) . . . . ? C34 Fe5 C25 C12 74.5(6) . . . . ? C32 Fe5 C25 C12 -40.1(4) . . . . ? C30 Fe5 C25 C12 43.3(4) . . . . ? C33 Fe5 C25 C12 -73.2(5) . . . . ? C26 Fe5 C25 C12 120.3(4) . . . . ? C27 Fe5 C25 C12 158.0(4) . . . . ? C31 Fe5 C25 C26 -117.9(2) . . . . ? C29 Fe5 C25 C26 118.9(3) . . . . ? C28 Fe5 C25 C26 80.7(2) . . . . ? C34 Fe5 C25 C26 -45.8(6) . . . . ? C32 Fe5 C25 C26 -160.4(2) . . . . ? C30 Fe5 C25 C26 -77.0(3) . . . . ? C33 Fe5 C25 C26 166.4(4) . . . . ? C27 Fe5 C25 C26 37.6(2) . . . . ? C29 C25 C26 C27 -0.4(4) . . . . ? C12 C25 C26 C27 178.7(3) . . . . ? Fe5 C25 C26 C27 -59.6(2) . . . . ? C29 C25 C26 Fe5 59.2(2) . . . . ? C12 C25 C26 Fe5 -121.6(3) . . . . ? C31 Fe5 C26 C27 -160.3(3) . . . . ? C29 Fe5 C26 C27 80.9(3) . . . . ? C28 Fe5 C26 C27 36.9(2) . . . . ? C34 Fe5 C26 C27 -77.7(3) . . . . ? C32 Fe5 C26 C27 166.3(4) . . . . ? C25 Fe5 C26 C27 118.9(3) . . . . ? C30 Fe5 C26 C27 -118.9(3) . . . . ? C33 Fe5 C26 C27 -44.7(6) . . . . ? C31 Fe5 C26 C25 80.8(3) . . . . ? C29 Fe5 C26 C25 -37.99(19) . . . . ? C28 Fe5 C26 C25 -82.0(2) . . . . ? C34 Fe5 C26 C25 163.5(2) . . . . ? C32 Fe5 C26 C25 47.5(5) . . . . ? C30 Fe5 C26 C25 122.2(2) . . . . ? C33 Fe5 C26 C25 -163.6(5) . . . . ? C27 Fe5 C26 C25 -118.9(3) . . . . ? C25 C26 C27 C28 0.2(4) . . . . ? Fe5 C26 C27 C28 -59.2(3) . . . . ? C25 C26 C27 Fe5 59.3(2) . . . . ? C31 Fe5 C27 C28 166.2(4) . . . . ? C29 Fe5 C27 C28 37.4(2) . . . . ? C34 Fe5 C27 C28 -118.4(3) . . . . ? C32 Fe5 C27 C28 -43.6(7) . . . . ? C25 Fe5 C27 C28 81.7(2) . . . . ? C30 Fe5 C27 C28 -160.7(2) . . . . ? C33 Fe5 C27 C28 -76.4(3) . . . . ? C26 Fe5 C27 C28 119.9(4) . . . . ? C31 Fe5 C27 C26 46.3(5) . . . . ? C29 Fe5 C27 C26 -82.5(2) . . . . ? C28 Fe5 C27 C26 -119.9(4) . . . . ? C34 Fe5 C27 C26 121.7(3) . . . . ? C32 Fe5 C27 C26 -163.5(5) . . . . ? C25 Fe5 C27 C26 -38.2(2) . . . . ? C30 Fe5 C27 C26 79.3(3) . . . . ? C33 Fe5 C27 C26 163.7(3) . . . . ? C26 C27 C28 C29 0.1(4) . . . . ? Fe5 C27 C28 C29 -59.0(2) . . . . ? C26 C27 C28 Fe5 59.2(3) . . . . ? C31 Fe5 C28 C27 -162.1(5) . . . . ? C29 Fe5 C28 C27 -120.1(3) . . . . ? C34 Fe5 C28 C27 80.1(3) . . . . ? C32 Fe5 C28 C27 164.2(3) . . . . ? C25 Fe5 C28 C27 -81.7(2) . . . . ? C30 Fe5 C28 C27 45.3(5) . . . . ? C33 Fe5 C28 C27 122.7(3) . . . . ? C26 Fe5 C28 C27 -37.3(2) . . . . ? C31 Fe5 C28 C29 -42.0(6) . . . . ? C34 Fe5 C28 C29 -159.8(3) . . . . ? C32 Fe5 C28 C29 -75.7(3) . . . . ? C25 Fe5 C28 C29 38.4(2) . . . . ? C30 Fe5 C28 C29 165.4(4) . . . . ? C33 Fe5 C28 C29 -117.2(3) . . . . ? C26 Fe5 C28 C29 82.8(2) . . . . ? C27 Fe5 C28 C29 120.1(3) . . . . ? C27 C28 C29 C25 -0.3(4) . . . . ? Fe5 C28 C29 C25 -59.8(2) . . . . ? C27 C28 C29 Fe5 59.4(3) . . . . ? C12 C25 C29 C28 -178.7(3) . . . . ? C26 C25 C29 C28 0.4(4) . . . . ? Fe5 C25 C29 C28 59.8(2) . . . . ? C12 C25 C29 Fe5 121.6(3) . . . . ? C26 C25 C29 Fe5 -59.3(2) . . . . ? C31 Fe5 C29 C28 165.5(2) . . . . ? C34 Fe5 C29 C28 48.8(6) . . . . ? C32 Fe5 C29 C28 123.7(3) . . . . ? C25 Fe5 C29 C28 -118.3(3) . . . . ? C30 Fe5 C29 C28 -162.3(5) . . . . ? C33 Fe5 C29 C28 81.6(3) . . . . ? C26 Fe5 C29 C28 -80.2(2) . . . . ? C27 Fe5 C29 C28 -36.7(2) . . . . ? C31 Fe5 C29 C25 -76.2(3) . . . . ? C28 Fe5 C29 C25 118.3(3) . . . . ? C34 Fe5 C29 C25 167.2(5) . . . . ? C32 Fe5 C29 C25 -117.9(2) . . . . ? C30 Fe5 C29 C25 -44.0(6) . . . . ? C33 Fe5 C29 C25 -160.1(2) . . . . ? C26 Fe5 C29 C25 38.10(19) . . . . ? C27 Fe5 C29 C25 81.6(2) . . . . ? C29 Fe5 C30 C31 -43.0(7) . . . . ? C28 Fe5 C30 C31 167.2(4) . . . . ? C34 Fe5 C30 C31 118.9(5) . . . . ? C32 Fe5 C30 C31 37.7(3) . . . . ? C25 Fe5 C30 C31 -76.3(3) . . . . ? C33 Fe5 C30 C31 81.4(3) . . . . ? C26 Fe5 C30 C31 -118.4(3) . . . . ? C27 Fe5 C30 C31 -160.3(2) . . . . ? C31 Fe5 C30 C34 -118.9(5) . . . . ? C29 Fe5 C30 C34 -161.9(5) . . . . ? C28 Fe5 C30 C34 48.3(6) . . . . ? C32 Fe5 C30 C34 -81.2(3) . . . . ? C25 Fe5 C30 C34 164.8(3) . . . . ? C33 Fe5 C30 C34 -37.5(3) . . . . ? C26 Fe5 C30 C34 122.7(3) . . . . ? C27 Fe5 C30 C34 80.8(4) . . . . ? C34 C30 C31 C32 0.2(4) . . . . ? Fe5 C30 C31 C32 -59.4(3) . . . . ? C34 C30 C31 Fe5 59.6(3) . . . . ? C29 Fe5 C31 C30 164.3(3) . . . . ? C28 Fe5 C31 C30 -163.6(5) . . . . ? C34 Fe5 C31 C30 -37.9(3) . . . . ? C32 Fe5 C31 C30 -119.6(4) . . . . ? C25 Fe5 C31 C30 122.4(3) . . . . ? C33 Fe5 C31 C30 -82.0(3) . . . . ? C26 Fe5 C31 C30 79.5(3) . . . . ? C27 Fe5 C31 C30 46.2(5) . . . . ? C29 Fe5 C31 C32 -76.1(3) . . . . ? C28 Fe5 C31 C32 -44.0(6) . . . . ? C34 Fe5 C31 C32 81.7(3) . . . . ? C25 Fe5 C31 C32 -118.0(3) . . . . ? C30 Fe5 C31 C32 119.6(4) . . . . ? C33 Fe5 C31 C32 37.6(3) . . . . ? C26 Fe5 C31 C32 -160.9(3) . . . . ? C27 Fe5 C31 C32 165.8(4) . . . . ? C30 C31 C32 C33 0.1(4) . . . . ? Fe5 C31 C32 C33 -59.6(3) . . . . ? C30 C31 C32 Fe5 59.7(3) . . . . ? C31 Fe5 C32 C33 119.0(4) . . . . ? C29 Fe5 C32 C33 -117.8(3) . . . . ? C28 Fe5 C32 C33 -76.2(3) . . . . ? C34 Fe5 C32 C33 38.3(3) . . . . ? C25 Fe5 C32 C33 -160.5(3) . . . . ? C30 Fe5 C32 C33 82.0(3) . . . . ? C26 Fe5 C32 C33 164.9(4) . . . . ? C27 Fe5 C32 C33 -43.4(7) . . . . ? C29 Fe5 C32 C31 123.2(3) . . . . ? C28 Fe5 C32 C31 164.8(3) . . . . ? C34 Fe5 C32 C31 -80.7(3) . . . . ? C25 Fe5 C32 C31 80.5(3) . . . . ? C30 Fe5 C32 C31 -37.0(2) . . . . ? C33 Fe5 C32 C31 -119.0(4) . . . . ? C26 Fe5 C32 C31 45.9(6) . . . . ? C27 Fe5 C32 C31 -162.4(5) . . . . ? C31 C32 C33 C34 -0.4(4) . . . . ? Fe5 C32 C33 C34 -59.7(3) . . . . ? C31 C32 C33 Fe5 59.3(2) . . . . ? C31 Fe5 C33 C32 -38.0(3) . . . . ? C29 Fe5 C33 C32 80.5(3) . . . . ? C28 Fe5 C33 C32 123.3(3) . . . . ? C34 Fe5 C33 C32 -118.3(4) . . . . ? C25 Fe5 C33 C32 46.1(5) . . . . ? C30 Fe5 C33 C32 -81.1(3) . . . . ? C26 Fe5 C33 C32 -162.0(4) . . . . ? C27 Fe5 C33 C32 164.3(3) . . . . ? C31 Fe5 C33 C34 80.4(3) . . . . ? C29 Fe5 C33 C34 -161.1(3) . . . . ? C28 Fe5 C33 C34 -118.3(3) . . . . ? C32 Fe5 C33 C34 118.3(4) . . . . ? C25 Fe5 C33 C34 164.4(3) . . . . ? C30 Fe5 C33 C34 37.2(3) . . . . ? C26 Fe5 C33 C34 -43.7(6) . . . . ? C27 Fe5 C33 C34 -77.3(3) . . . . ? C31 C30 C34 C33 -0.4(5) . . . . ? Fe5 C30 C34 C33 59.2(3) . . . . ? C31 C30 C34 Fe5 -59.7(3) . . . . ? C32 C33 C34 C30 0.5(5) . . . . ? Fe5 C33 C34 C30 -59.3(3) . . . . ? C32 C33 C34 Fe5 59.8(3) . . . . ? C31 Fe5 C34 C30 37.5(3) . . . . ? C29 Fe5 C34 C30 164.9(4) . . . . ? C28 Fe5 C34 C30 -159.7(3) . . . . ? C32 Fe5 C34 C30 81.7(3) . . . . ? C25 Fe5 C34 C30 -41.4(7) . . . . ? C33 Fe5 C34 C30 119.7(5) . . . . ? C26 Fe5 C34 C30 -76.2(4) . . . . ? C27 Fe5 C34 C30 -118.0(3) . . . . ? C31 Fe5 C34 C33 -82.2(3) . . . . ? C29 Fe5 C34 C33 45.2(6) . . . . ? C28 Fe5 C34 C33 80.6(4) . . . . ? C32 Fe5 C34 C33 -38.0(3) . . . . ? C25 Fe5 C34 C33 -161.1(4) . . . . ? C30 Fe5 C34 C33 -119.7(5) . . . . ? C26 Fe5 C34 C33 164.1(3) . . . . ? C27 Fe5 C34 C33 122.3(3) . . . . ? C13 C14 C35 C39 109(5) . . . . ? C13 C14 C35 C36 -68(5) . . . . ? C13 C14 C35 Fe6 -160(5) . . . . ? C42 Fe6 C35 C39 159.0(2) . . . . ? C41 Fe6 C35 C39 116.7(2) . . . . ? C38 Fe6 C35 C39 -38.0(2) . . . . ? C40 Fe6 C35 C39 76.9(3) . . . . ? C43 Fe6 C35 C39 -169.9(3) . . . . ? C36 Fe6 C35 C39 -117.9(3) . . . . ? C44 Fe6 C35 C39 49.1(6) . . . . ? C37 Fe6 C35 C39 -81.0(2) . . . . ? C42 Fe6 C35 C36 -83.1(3) . . . . ? C39 Fe6 C35 C36 117.9(3) . . . . ? C41 Fe6 C35 C36 -125.4(2) . . . . ? C38 Fe6 C35 C36 79.9(2) . . . . ? C40 Fe6 C35 C36 -165.2(2) . . . . ? C43 Fe6 C35 C36 -52.0(4) . . . . ? C44 Fe6 C35 C36 166.9(5) . . . . ? C37 Fe6 C35 C36 36.9(2) . . . . ? C42 Fe6 C35 C14 38.1(4) . . . . ? C39 Fe6 C35 C14 -120.9(4) . . . . ? C41 Fe6 C35 C14 -4.2(4) . . . . ? C38 Fe6 C35 C14 -158.9(4) . . . . ? C40 Fe6 C35 C14 -44.0(4) . . . . ? C43 Fe6 C35 C14 69.2(5) . . . . ? C36 Fe6 C35 C14 121.2(4) . . . . ? C44 Fe6 C35 C14 -71.8(6) . . . . ? C37 Fe6 C35 C14 158.1(4) . . . . ? C39 C35 C36 C37 -0.1(3) . . . . ? C14 C35 C36 C37 177.7(3) . . . . ? Fe6 C35 C36 C37 -59.5(2) . . . . ? C39 C35 C36 Fe6 59.4(2) . . . . ? C14 C35 C36 Fe6 -122.8(3) . . . . ? C42 Fe6 C36 C37 -124.8(3) . . . . ? C39 Fe6 C36 C37 81.1(2) . . . . ? C41 Fe6 C36 C37 -166.4(2) . . . . ? C38 Fe6 C36 C37 37.2(2) . . . . ? C35 Fe6 C36 C37 119.8(3) . . . . ? C40 Fe6 C36 C37 163.6(5) . . . . ? C43 Fe6 C36 C37 -82.6(3) . . . . ? C44 Fe6 C36 C37 -50.6(5) . . . . ? C42 Fe6 C36 C35 115.4(2) . . . . ? C39 Fe6 C36 C35 -38.64(19) . . . . ? C41 Fe6 C36 C35 73.8(3) . . . . ? C38 Fe6 C36 C35 -82.6(2) . . . . ? C40 Fe6 C36 C35 43.8(6) . . . . ? C43 Fe6 C36 C35 157.6(2) . . . . ? C44 Fe6 C36 C35 -170.4(4) . . . . ? C37 Fe6 C36 C35 -119.8(3) . . . . ? C35 C36 C37 C38 -0.2(4) . . . . ? Fe6 C36 C37 C38 -59.1(2) . . . . ? C35 C36 C37 Fe6 58.9(2) . . . . ? C42 Fe6 C37 C38 -165.9(2) . . . . ? C39 Fe6 C37 C38 37.4(2) . . . . ? C41 Fe6 C37 C38 159.2(5) . . . . ? C35 Fe6 C37 C38 81.8(2) . . . . ? C40 Fe6 C37 C38 -48.1(5) . . . . ? C43 Fe6 C37 C38 -124.0(3) . . . . ? C36 Fe6 C37 C38 119.5(3) . . . . ? C44 Fe6 C37 C38 -82.3(3) . . . . ? C42 Fe6 C37 C36 74.6(3) . . . . ? C39 Fe6 C37 C36 -82.1(2) . . . . ? C41 Fe6 C37 C36 39.7(6) . . . . ? C38 Fe6 C37 C36 -119.5(3) . . . . ? C35 Fe6 C37 C36 -37.7(2) . . . . ? C40 Fe6 C37 C36 -167.7(4) . . . . ? C43 Fe6 C37 C36 116.4(3) . . . . ? C44 Fe6 C37 C36 158.1(3) . . . . ? C36 C37 C38 C39 0.5(4) . . . . ? Fe6 C37 C38 C39 -58.8(2) . . . . ? C36 C37 C38 Fe6 59.3(2) . . . . ? C42 Fe6 C38 C37 41.2(6) . . . . ? C39 Fe6 C38 C37 -120.0(3) . . . . ? C41 Fe6 C38 C37 -165.1(4) . . . . ? C35 Fe6 C38 C37 -81.6(2) . . . . ? C40 Fe6 C38 C37 159.4(2) . . . . ? C43 Fe6 C38 C37 76.1(3) . . . . ? C36 Fe6 C38 C37 -37.2(2) . . . . ? C44 Fe6 C38 C37 117.1(3) . . . . ? C42 Fe6 C38 C39 161.1(5) . . . . ? C41 Fe6 C38 C39 -45.2(5) . . . . ? C35 Fe6 C38 C39 38.4(2) . . . . ? C40 Fe6 C38 C39 -80.6(3) . . . . ? C43 Fe6 C38 C39 -164.0(3) . . . . ? C36 Fe6 C38 C39 82.7(2) . . . . ? C44 Fe6 C38 C39 -122.9(3) . . . . ? C37 Fe6 C38 C39 120.0(3) . . . . ? C37 C38 C39 C35 -0.6(4) . . . . ? Fe6 C38 C39 C35 -60.2(2) . . . . ? C37 C38 C39 Fe6 59.7(2) . . . . ? C36 C35 C39 C38 0.4(4) . . . . ? C14 C35 C39 C38 -177.4(3) . . . . ? Fe6 C35 C39 C38 60.4(2) . . . . ? C36 C35 C39 Fe6 -60.0(2) . . . . ? C14 C35 C39 Fe6 122.2(3) . . . . ? C42 Fe6 C39 C38 -166.5(4) . . . . ? C41 Fe6 C39 C38 160.2(3) . . . . ? C35 Fe6 C39 C38 -118.5(3) . . . . ? C40 Fe6 C39 C38 118.4(3) . . . . ? C43 Fe6 C39 C38 47.6(6) . . . . ? C36 Fe6 C39 C38 -80.0(2) . . . . ? C44 Fe6 C39 C38 77.9(3) . . . . ? C37 Fe6 C39 C38 -36.8(2) . . . . ? C42 Fe6 C39 C35 -48.1(5) . . . . ? C41 Fe6 C39 C35 -81.3(3) . . . . ? C38 Fe6 C39 C35 118.5(3) . . . . ? C40 Fe6 C39 C35 -123.1(2) . . . . ? C43 Fe6 C39 C35 166.1(5) . . . . ? C36 Fe6 C39 C35 38.52(19) . . . . ? C44 Fe6 C39 C35 -163.6(2) . . . . ? C37 Fe6 C39 C35 81.7(2) . . . . ? C42 Fe6 C40 C41 -38.6(3) . . . . ? C39 Fe6 C40 C41 115.5(3) . . . . ? C38 Fe6 C40 C41 158.0(3) . . . . ? C35 Fe6 C40 C41 73.1(3) . . . . ? C43 Fe6 C40 C41 -82.5(3) . . . . ? C36 Fe6 C40 C41 39.4(7) . . . . ? C44 Fe6 C40 C41 -119.6(4) . . . . ? C37 Fe6 C40 C41 -167.6(4) . . . . ? C42 Fe6 C40 C44 81.0(3) . . . . ? C39 Fe6 C40 C44 -124.9(3) . . . . ? C41 Fe6 C40 C44 119.6(4) . . . . ? C38 Fe6 C40 C44 -82.4(3) . . . . ? C35 Fe6 C40 C44 -167.3(3) . . . . ? C43 Fe6 C40 C44 37.1(3) . . . . ? C36 Fe6 C40 C44 159.0(5) . . . . ? C37 Fe6 C40 C44 -48.0(6) . . . . ? C44 C40 C41 C42 0.1(5) . . . . ? Fe6 C40 C41 C42 60.0(3) . . . . ? C44 C40 C41 Fe6 -59.9(3) . . . . ? C42 Fe6 C41 C40 118.0(4) . . . . ? C39 Fe6 C41 C40 -82.5(3) . . . . ? C38 Fe6 C41 C40 -50.2(5) . . . . ? C35 Fe6 C41 C40 -125.2(3) . . . . ? C43 Fe6 C41 C40 80.0(3) . . . . ? C36 Fe6 C41 C40 -166.3(3) . . . . ? C44 Fe6 C41 C40 37.1(3) . . . . ? C37 Fe6 C41 C40 163.3(5) . . . . ? C39 Fe6 C41 C42 159.5(3) . . . . ? C38 Fe6 C41 C42 -168.2(3) . . . . ? C35 Fe6 C41 C42 116.8(3) . . . . ? C40 Fe6 C41 C42 -118.0(4) . . . . ? C43 Fe6 C41 C42 -38.0(3) . . . . ? C36 Fe6 C41 C42 75.6(3) . . . . ? C44 Fe6 C41 C42 -80.9(3) . . . . ? C37 Fe6 C41 C42 45.3(6) . . . . ? C40 C41 C42 C43 0.1(4) . . . . ? Fe6 C41 C42 C43 60.9(3) . . . . ? C40 C41 C42 Fe6 -60.8(3) . . . . ? C39 Fe6 C42 C43 -164.8(4) . . . . ? C41 Fe6 C42 C43 -118.2(4) . . . . ? C38 Fe6 C42 C43 45.5(7) . . . . ? C35 Fe6 C42 C43 160.8(3) . . . . ? C40 Fe6 C42 C43 -80.5(3) . . . . ? C36 Fe6 C42 C43 117.6(3) . . . . ? C44 Fe6 C42 C43 -37.2(3) . . . . ? C37 Fe6 C42 C43 77.0(3) . . . . ? C39 Fe6 C42 C41 -46.6(5) . . . . ? C38 Fe6 C42 C41 163.7(5) . . . . ? C35 Fe6 C42 C41 -81.0(3) . . . . ? C40 Fe6 C42 C41 37.7(2) . . . . ? C43 Fe6 C42 C41 118.2(4) . . . . ? C36 Fe6 C42 C41 -124.2(3) . . . . ? C44 Fe6 C42 C41 81.0(3) . . . . ? C37 Fe6 C42 C41 -164.8(2) . . . . ? C41 C42 C43 C44 -0.2(4) . . . . ? Fe6 C42 C43 C44 60.1(3) . . . . ? C41 C42 C43 Fe6 -60.4(3) . . . . ? C42 Fe6 C43 C44 -118.9(4) . . . . ? C39 Fe6 C43 C44 39.9(7) . . . . ? C41 Fe6 C43 C44 -80.5(3) . . . . ? C38 Fe6 C43 C44 76.5(3) . . . . ? C35 Fe6 C43 C44 -162.6(3) . . . . ? C40 Fe6 C43 C44 -37.3(3) . . . . ? C36 Fe6 C43 C44 160.1(3) . . . . ? C37 Fe6 C43 C44 117.7(3) . . . . ? C39 Fe6 C43 C42 158.8(5) . . . . ? C41 Fe6 C43 C42 38.4(3) . . . . ? C38 Fe6 C43 C42 -164.6(3) . . . . ? C35 Fe6 C43 C42 -43.7(5) . . . . ? C40 Fe6 C43 C42 81.5(3) . . . . ? C36 Fe6 C43 C42 -81.0(3) . . . . ? C44 Fe6 C43 C42 118.9(4) . . . . ? C37 Fe6 C43 C42 -123.4(3) . . . . ? C42 C43 C44 C40 0.3(5) . . . . ? Fe6 C43 C44 C40 59.5(3) . . . . ? C42 C43 C44 Fe6 -59.2(3) . . . . ? C41 C40 C44 C43 -0.2(5) . . . . ? Fe6 C40 C44 C43 -59.6(3) . . . . ? C41 C40 C44 Fe6 59.4(3) . . . . ? C42 Fe6 C44 C43 38.0(3) . . . . ? C39 Fe6 C44 C43 -166.1(3) . . . . ? C41 Fe6 C44 C43 82.3(3) . . . . ? C38 Fe6 C44 C43 -123.6(3) . . . . ? C35 Fe6 C44 C43 156.0(4) . . . . ? C40 Fe6 C44 C43 119.4(4) . . . . ? C36 Fe6 C44 C43 -45.3(5) . . . . ? C37 Fe6 C44 C43 -81.2(3) . . . . ? C42 Fe6 C44 C40 -81.4(3) . . . . ? C39 Fe6 C44 C40 74.5(3) . . . . ? C41 Fe6 C44 C40 -37.1(3) . . . . ? C38 Fe6 C44 C40 117.0(3) . . . . ? C35 Fe6 C44 C40 36.6(7) . . . . ? C43 Fe6 C44 C40 -119.4(4) . . . . ? C36 Fe6 C44 C40 -164.6(4) . . . . ? C37 Fe6 C44 C40 159.4(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 0.337 _refine_diff_density_min -0.412 _refine_diff_density_rms 0.090 _database_code_depnum_ccdc_archive 'CCDC 923068' ####################################################################### # # 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_pm199 _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 11-12-19 _audit_update_record 11-12-19 _chemical_formula_sum 'C55 H30 Fe3 O7 P2 Se2' _chemical_formula_weight 1190.200 _refine_ls_R_factor_all 0.109 _cell_length_a 13.3152(10) _cell_length_b 13.5992(10) _cell_length_c 16.6909(16) _cell_angle_alpha 69.687(8) _cell_angle_beta 79.780(7) _cell_angle_gamma 67.006(7) _cell_volume 2606.1(4) _cell_formula_units_Z 2 _symmetry_int_tables_number 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall -P_1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Fe ? 1.200 P ? 1.200 Se ? 1.200 O ? 1.200 C ? 1.200 H ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Fe1 Fe 0.2252(1) 0.3376(1) 0.4558(0) 1.000 2 i ? d Uani 0.0404(2) Fe2 Fe 0.2444(1) 0.4801(1) 0.3035(0) 1.000 2 i ? d Uani 0.0499(2) Fe3 Fe 0.0388(1) 0.5100(1) 0.2922(0) 1.000 2 i ? d Uani 0.0479(2) P1 P 0.3620(1) 0.1786(1) 0.4677(1) 1.000 2 i ? d Uani 0.0355(3) P2 P 0.0281(1) 0.5067(1) 0.1627(1) 1.000 2 i ? d Uani 0.0500(4) Se1 Se 0.179(0) 0.3329(0) 0.3278(0) 1.000 2 i ? d Uani 0.04526(17) Se2 Se 0.102(0) 0.5224(0) 0.410(0) 1.000 2 i ? d Uani 0.04672(17) O1 O 0.0877(3) 0.2199(4) 0.5708(3) 1.000 2 i ? d Uani 0.0772(14) O2 O 0.3105(4) 0.3729(4) 0.5889(3) 1.000 2 i ? d Uani 0.1010(18) O3 O 0.4225(4) 0.4718(4) 0.3877(3) 1.000 2 i ? d Uani 0.0865(15) O4 O 0.3872(5) 0.3983(5) 0.1683(4) 1.000 2 i ? d Uani 0.130(2) O5 O 0.1800(4) 0.7152(4) 0.2017(4) 1.000 2 i ? d Uani 0.1045(18) O6 O -0.1000(4) 0.7460(4) 0.2417(4) 1.000 2 i ? d Uani 0.113(2) O7 O -0.1328(4) 0.4226(4) 0.3782(3) 1.000 2 i ? d Uani 0.0978(17) C1 C 0.1381(5) 0.2683(5) 0.5257(4) 1.000 2 i ? d Uani 0.0520(16) C2 C 0.2771(5) 0.3616(5) 0.5369(4) 1.000 2 i ? d Uani 0.0625(18) C3 C 0.3521(5) 0.4693(5) 0.3583(4) 1.000 2 i ? d Uani 0.0688(19) C4 C 0.3328(6) 0.4302(6) 0.2219(5) 1.000 2 i ? d Uani 0.077(2) C5 C 0.2024(5) 0.6240(6) 0.2395(5) 1.000 2 i ? d Uani 0.074(2) C6 C -0.0460(5) 0.6564(5) 0.2607(4) 1.000 2 i ? d Uani 0.0660(19) C7 C -0.0670(5) 0.4573(5) 0.3443(4) 1.000 2 i ? d Uani 0.0617(17) C8 C 0.3315(4) 0.0779(4) 0.4431(3) 1.000 2 i ? d Uani 0.0434(14) C9 C 0.3009(4) 0.0100(5) 0.4372(3) 1.000 2 i ? d Uani 0.0446(14) C10 C 0.2671(5) -0.0757(5) 0.4317(4) 1.000 2 i ? d Uani 0.0515(16) C11 C 0.1572(6) -0.0580(7) 0.4364(5) 1.000 2 i ? d Uani 0.092(2) H11 H 0.1042 0.0115 0.4405 1.000 2 i ? calc Uiso 0.11000 C12 C 0.1253(9) -0.1424(10) 0.4352(6) 1.000 2 i ? d Uani 0.132(4) H12 H 0.0497 -0.1311 0.4391 1.000 2 i ? calc Uiso 0.15900 C13 C 0.2008(10) -0.2420(9) 0.4286(6) 1.000 2 i ? d Uani 0.131(4) H13 H 0.1777 -0.2990 0.4268 1.000 2 i ? calc Uiso 0.15700 C14 C 0.3105(9) -0.2598(7) 0.4244(5) 1.000 2 i ? d Uani 0.118(3) H14 H 0.3630 -0.3299 0.4210 1.000 2 i ? calc Uiso 0.14200 C15 C 0.3446(6) -0.1759(6) 0.4250(4) 1.000 2 i ? d Uani 0.083(2) H15 H 0.4201 -0.1873 0.4209 1.000 2 i ? calc Uiso 0.10000 C16 C 0.4028(4) 0.1106(4) 0.5722(4) 1.000 2 i ? d Uani 0.0432(14) C17 C 0.4254(4) 0.0736(4) 0.6466(4) 1.000 2 i ? d Uani 0.0435(14) C18 C 0.4545(5) 0.0313(5) 0.7332(4) 1.000 2 i ? d Uani 0.0474(15) C19 C 0.5211(5) -0.0783(6) 0.7679(4) 1.000 2 i ? d Uani 0.0587(17) H19 H 0.5474 -0.1276 0.7340 1.000 2 i ? calc Uiso 0.07000 C20 C 0.5496(5) -0.1163(6) 0.8503(5) 1.000 2 i ? d Uani 0.079(2) H20 H 0.5986 -0.1910 0.8726 1.000 2 i ? calc Uiso 0.09500 C21 C 0.5091(7) -0.0492(8) 0.9015(5) 1.000 2 i ? d Uani 0.102(3) H21 H 0.5263 -0.0782 0.9600 1.000 2 i ? calc Uiso 0.12200 C22 C 0.4440(8) 0.0592(8) 0.8687(5) 1.000 2 i ? d Uani 0.113(3) H22 H 0.4175 0.1070 0.9039 1.000 2 i ? calc Uiso 0.13500 C23 C 0.4159(6) 0.1007(6) 0.7842(5) 1.000 2 i ? d Uani 0.088(2) H23 H 0.3703 0.1768 0.7614 1.000 2 i ? calc Uiso 0.10500 C24 C 0.4845(4) 0.1809(4) 0.4097(3) 1.000 2 i ? d Uani 0.0430(14) C25 C 0.5702(5) 0.1880(4) 0.3773(3) 1.000 2 i ? d Uani 0.0436(14) C26 C 0.6738(5) 0.1909(5) 0.3402(3) 1.000 2 i ? d Uani 0.0492(15) C27 C 0.7604(5) 0.0942(6) 0.3411(4) 1.000 2 i ? d Uani 0.0654(18) H27 H 0.7499 0.0244 0.3653 1.000 2 i ? calc Uiso 0.07900 C28 C 0.8633(6) 0.0950(8) 0.3077(5) 1.000 2 i ? d Uani 0.089(2) H28 H 0.9223 0.0266 0.3093 1.000 2 i ? calc Uiso 0.10700 C29 C 0.8790(7) 0.1941(9) 0.2729(5) 1.000 2 i ? d Uani 0.106(3) H29 H 0.9491 0.1959 0.2502 1.000 2 i ? calc Uiso 0.12700 C30 C 0.7936(8) 0.2908(8) 0.2707(6) 1.000 2 i ? d Uani 0.119(3) H30 H 0.8049 0.3602 0.2456 1.000 2 i ? calc Uiso 0.14300 C31 C 0.6911(6) 0.2917(6) 0.3036(5) 1.000 2 i ? d Uani 0.088(2) H31 H 0.6327 0.3607 0.3013 1.000 2 i ? calc Uiso 0.10600 C32 C 0.0896(5) 0.3786(5) 0.1407(4) 1.000 2 i ? d Uani 0.0562(16) C33 C 0.1268(5) 0.2877(5) 0.1320(4) 1.000 2 i ? d Uani 0.0556(16) C34 C 0.1681(5) 0.1772(5) 0.1235(4) 1.000 2 i ? d Uani 0.0531(16) C35 C 0.1855(5) 0.1649(6) 0.0432(4) 1.000 2 i ? d Uani 0.074(2) H35 H 0.1716 0.2292 -0.0060 1.000 2 i ? calc Uiso 0.08900 C36 C 0.2234(7) 0.0584(7) 0.0346(6) 1.000 2 i ? d Uani 0.102(3) H36 H 0.2368 0.0486 -0.0204 1.000 2 i ? calc Uiso 0.12300 C37 C 0.2409(8) -0.0303(7) 0.1054(8) 1.000 2 i ? d Uani 0.119(3) H37 H 0.2637 -0.1030 0.0994 1.000 2 i ? calc Uiso 0.14300 C38 C 0.2273(8) -0.0210(7) 0.1854(7) 1.000 2 i ? d Uani 0.128(4) H38 H 0.2435 -0.0859 0.2342 1.000 2 i ? calc Uiso 0.15300 C39 C 0.1895(6) 0.0851(6) 0.1942(5) 1.000 2 i ? d Uani 0.092(2) H39 H 0.1784 0.0938 0.2495 1.000 2 i ? calc Uiso 0.11000 C40 C -0.1090(5) 0.5476(5) 0.1375(4) 1.000 2 i ? d Uani 0.0515(16) C41 C -0.2029(5) 0.5723(5) 0.1298(4) 1.000 2 i ? d Uani 0.0554(16) C42 C -0.3162(5) 0.6011(5) 0.1208(4) 1.000 2 i ? d Uani 0.0577(16) C43 C -0.3914(6) 0.6221(6) 0.1881(5) 1.000 2 i ? d Uani 0.084(2) H43 H -0.3675 0.6182 0.2398 1.000 2 i ? calc Uiso 0.10100 C44 C -0.5015(6) 0.6489(7) 0.1789(6) 1.000 2 i ? d Uani 0.095(3) H44 H -0.5538 0.6640 0.2240 1.000 2 i ? calc Uiso 0.11400 C45 C -0.5331(6) 0.6531(6) 0.1043(6) 1.000 2 i ? d Uani 0.088(2) H45 H -0.6085 0.6729 0.0974 1.000 2 i ? calc Uiso 0.10500 C46 C -0.4607(6) 0.6300(7) 0.0400(5) 1.000 2 i ? d Uani 0.100(3) H46 H -0.4844 0.6312 -0.0109 1.000 2 i ? calc Uiso 0.12000 C47 C -0.3532(6) 0.6050(6) 0.0488(5) 1.000 2 i ? d Uani 0.082(2) H47 H -0.3023 0.5898 0.0030 1.000 2 i ? calc Uiso 0.09800 C48 C 0.0772(5) 0.5990(5) 0.0781(4) 1.000 2 i ? d Uani 0.0609(18) C49 C 0.1110(5) 0.6672(6) 0.0314(4) 1.000 2 i ? d Uani 0.0630(18) C50 C 0.1520(6) 0.7528(7) -0.0254(4) 1.000 2 i ? d Uani 0.070(2) C51 C 0.2564(6) 0.7275(7) -0.0604(5) 1.000 2 i ? d Uani 0.092(2) H51 H 0.3045 0.6514 -0.0460 1.000 2 i ? calc Uiso 0.11100 C52 C 0.2935(8) 0.8093(10) -0.1159(6) 1.000 2 i ? d Uani 0.110(3) H52 H 0.3645 0.7889 -0.1428 1.000 2 i ? calc Uiso 0.13200 C53 C 0.2302(10) 0.9166(10) -0.1317(6) 1.000 2 i ? d Uani 0.119(4) H53 H 0.2585 0.9733 -0.1655 1.000 2 i ? calc Uiso 0.14300 C54 C 0.1262(9) 0.9455(7) -0.1001(6) 1.000 2 i ? d Uani 0.125(3) H54 H 0.0805 1.0224 -0.1143 1.000 2 i ? calc Uiso 0.15000 C55 C 0.0848(7) 0.8648(7) -0.0472(5) 1.000 2 i ? d Uani 0.098(3) H55 H 0.0109 0.8860 -0.0260 1.000 2 i ? calc Uiso 0.11800 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0410(5) 0.0341(4) 0.0461(5) -0.0079(4) -0.0038(4) -0.0177(4) Fe2 0.0481(5) 0.0407(5) 0.0604(6) -0.0179(4) 0.0034(4) -0.0153(5) Fe3 0.0448(5) 0.0369(5) 0.0562(6) -0.0058(4) -0.0084(4) -0.0147(4) P1 0.0354(8) 0.0319(8) 0.0409(9) -0.0112(7) -0.0028(7) -0.0136(7) P2 0.0473(10) 0.0434(9) 0.0539(11) -0.0134(8) -0.0106(8) -0.0078(8) Se1 0.0509(4) 0.0331(3) 0.0518(4) -0.0089(3) -0.0110(3) -0.0157(3) Se2 0.0468(4) 0.0343(3) 0.0579(4) -0.0073(3) -0.0024(3) -0.0210(3) O1 0.063(3) 0.067(3) 0.093(4) -0.030(3) 0.027(3) -0.021(3) O2 0.130(5) 0.088(4) 0.102(4) -0.016(3) -0.049(3) -0.055(3) O3 0.068(3) 0.078(3) 0.124(4) -0.030(3) -0.018(3) -0.031(3) O4 0.134(5) 0.147(6) 0.128(5) -0.065(5) 0.070(4) -0.083(5) O5 0.116(4) 0.054(3) 0.123(5) -0.039(3) -0.017(4) 0.013(3) O6 0.117(5) 0.053(3) 0.135(5) 0.024(3) -0.050(4) -0.028(3) O7 0.094(4) 0.113(4) 0.101(4) -0.063(4) 0.031(3) -0.038(3) C1 0.055(4) 0.038(3) 0.058(4) -0.014(3) 0.008(3) -0.015(3) C2 0.061(4) 0.041(4) 0.082(5) -0.004(3) -0.006(4) -0.032(4) C3 0.063(5) 0.049(4) 0.099(6) -0.023(4) 0.001(4) -0.028(4) C4 0.076(5) 0.077(5) 0.084(6) -0.040(4) 0.013(4) -0.028(5) C5 0.059(4) 0.064(5) 0.091(6) -0.024(4) 0.008(4) -0.016(5) C6 0.068(5) 0.050(4) 0.077(5) -0.008(4) -0.018(4) -0.024(4) C7 0.060(4) 0.057(4) 0.060(5) -0.014(4) 0.004(4) -0.020(4) C8 0.035(3) 0.036(3) 0.056(4) -0.007(3) -0.001(3) -0.017(3) C9 0.049(4) 0.043(3) 0.044(4) -0.018(3) -0.006(3) -0.013(3) C10 0.065(4) 0.052(4) 0.052(4) -0.037(4) -0.006(3) -0.013(3) C11 0.092(6) 0.104(6) 0.109(6) -0.068(6) 0.001(5) -0.034(5) C12 0.139(9) 0.186(11) 0.147(9) -0.128(10) 0.016(7) -0.070(9) C13 0.199(13) 0.132(9) 0.138(8) -0.132(10) 0.007(8) -0.055(7) C14 0.193(10) 0.075(6) 0.123(7) -0.078(7) 0.000(7) -0.042(5) C15 0.109(6) 0.066(5) 0.101(6) -0.051(5) 0.005(5) -0.039(4) C16 0.040(3) 0.037(3) 0.055(4) -0.012(3) -0.009(3) -0.016(3) C17 0.043(3) 0.043(3) 0.052(4) -0.020(3) 0.000(3) -0.019(3) C18 0.052(4) 0.058(4) 0.040(4) -0.028(3) -0.004(3) -0.013(3) C19 0.058(4) 0.070(5) 0.053(5) -0.023(4) -0.014(3) -0.019(4) C20 0.077(5) 0.074(5) 0.084(6) -0.026(4) -0.031(4) -0.010(5) C21 0.150(8) 0.110(7) 0.056(6) -0.051(7) -0.038(5) -0.018(6) C22 0.182(10) 0.117(8) 0.047(6) -0.051(8) -0.007(6) -0.037(5) C23 0.112(6) 0.085(5) 0.071(6) -0.026(5) -0.004(5) -0.040(5) C24 0.045(4) 0.033(3) 0.054(4) -0.016(3) -0.003(3) -0.015(3) C25 0.054(4) 0.037(3) 0.041(4) -0.019(3) -0.009(3) -0.007(3) C26 0.049(4) 0.057(4) 0.043(4) -0.027(4) 0.006(3) -0.012(3) C27 0.052(4) 0.070(5) 0.067(5) -0.023(4) 0.004(4) -0.014(4) C28 0.053(5) 0.111(7) 0.074(6) -0.014(5) 0.007(4) -0.016(5) C29 0.069(6) 0.156(9) 0.091(7) -0.069(7) 0.008(5) -0.011(7) C30 0.101(7) 0.109(8) 0.163(9) -0.079(7) 0.014(7) -0.024(7) C31 0.077(5) 0.070(5) 0.125(7) -0.047(5) 0.019(5) -0.025(5) C32 0.058(4) 0.064(4) 0.047(4) -0.024(4) -0.007(3) -0.012(4) C33 0.055(4) 0.064(4) 0.051(4) -0.026(4) -0.004(3) -0.015(4) C34 0.051(4) 0.048(4) 0.055(5) -0.017(3) 0.001(3) -0.013(4) C35 0.087(5) 0.063(5) 0.066(5) -0.024(4) -0.005(4) -0.017(4) C36 0.128(7) 0.087(6) 0.101(7) -0.033(6) 0.000(6) -0.050(6) C37 0.121(8) 0.062(6) 0.163(11) -0.021(6) 0.016(8) -0.046(7) C38 0.158(9) 0.062(6) 0.115(9) -0.024(6) 0.019(7) -0.001(6) C39 0.111(6) 0.067(5) 0.073(6) -0.019(5) 0.009(5) -0.014(5) C40 0.061(4) 0.037(3) 0.049(4) -0.024(3) -0.007(3) 0.005(3) C41 0.047(4) 0.043(4) 0.064(5) -0.014(3) -0.008(3) -0.002(3) C42 0.054(4) 0.049(4) 0.059(5) -0.024(4) -0.013(4) 0.009(4) C43 0.068(5) 0.091(6) 0.096(6) -0.026(5) -0.004(5) -0.033(5) C44 0.065(6) 0.109(7) 0.105(7) -0.029(5) 0.022(5) -0.040(6) C45 0.047(5) 0.095(6) 0.099(7) -0.026(5) -0.013(5) 0.001(5) C46 0.064(5) 0.141(8) 0.081(6) -0.042(6) -0.013(5) -0.007(6) C47 0.055(5) 0.105(6) 0.073(6) -0.031(4) -0.002(4) -0.012(5) C48 0.056(4) 0.070(5) 0.058(5) -0.029(4) -0.001(3) -0.015(4) C49 0.059(4) 0.076(5) 0.061(5) -0.033(4) 0.001(4) -0.023(4) C50 0.074(5) 0.098(6) 0.055(5) -0.057(5) 0.001(4) -0.018(4) C51 0.076(6) 0.119(7) 0.081(6) -0.054(6) -0.014(5) -0.004(5) C52 0.112(8) 0.164(10) 0.083(7) -0.095(9) 0.013(6) -0.026(8) C53 0.171(11) 0.171(11) 0.085(7) -0.147(10) 0.046(7) -0.049(8) C54 0.188(11) 0.094(7) 0.106(8) -0.091(8) 0.043(7) -0.024(6) C55 0.110(7) 0.094(6) 0.099(7) -0.060(6) 0.039(5) -0.035(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C1 . . 1.790(6) no Fe1 C2 . . 1.797(6) no Fe1 P1 . . 2.1875(15) no Fe1 Se2 . . 2.3414(10) no Fe1 Se1 . . 2.3531(9) no Fe1 Fe2 . . 2.6501(12) no Fe2 C3 . . 1.768(7) no Fe2 C4 . . 1.774(7) no Fe2 C5 . . 1.786(7) no Fe2 Se1 . . 2.3664(9) no Fe2 Se2 . . 2.3967(10) no Fe2 Fe3 . . 2.6365(11) no Fe3 C7 . . 1.782(7) no Fe3 C6 . . 1.800(7) no Fe3 P2 . . 2.2072(17) no Fe3 Se1 . . 2.3508(10) no Fe3 Se2 . . 2.3515(9) no P1 C16 . . 1.737(6) no P1 C24 . . 1.749(6) no P1 C8 . . 1.760(5) no P2 C32 . . 1.750(6) no P2 C48 . . 1.755(7) no P2 C40 . . 1.772(6) no O1 C1 . . 1.127(6) no O2 C2 . . 1.121(6) no O3 C3 . . 1.149(7) no O4 C4 . . 1.144(7) no O5 C5 . . 1.123(7) no O6 C6 . . 1.110(6) no O7 C7 . . 1.129(7) no C8 C9 . . 1.182(6) no C9 C10 . . 1.439(7) no C10 C11 . . 1.379(8) no C10 C15 . . 1.379(8) no C11 C12 . . 1.378(9) no C11 H11 . . 0.9500 no C12 C13 . . 1.363(12) no C12 H12 . . 0.9500 no C13 C14 . . 1.377(12) no C13 H13 . . 0.9500 no C14 C15 . . 1.387(9) no C14 H14 . . 0.9500 no C15 H15 . . 0.9500 no C16 C17 . . 1.211(7) no C17 C18 . . 1.420(8) no C18 C19 . . 1.376(7) no C18 C23 . . 1.380(7) no C19 C20 . . 1.356(8) no C19 H19 . . 0.9500 no C20 C21 . . 1.359(9) no C20 H20 . . 0.9500 no C21 C22 . . 1.355(10) no C21 H21 . . 0.9500 no C22 C23 . . 1.385(9) no C22 H22 . . 0.9500 no C23 H23 . . 0.9500 no C24 C25 . . 1.197(6) no C25 C26 . . 1.418(7) no C26 C27 . . 1.366(7) no C26 C31 . . 1.385(8) no C27 C28 . . 1.387(8) no C27 H27 . . 0.9500 no C28 C29 . . 1.353(10) no C28 H28 . . 0.9500 no C29 C30 . . 1.355(10) no C29 H29 . . 0.9500 no C30 C31 . . 1.375(9) no C30 H30 . . 0.9500 no C31 H31 . . 0.9500 no C32 C33 . . 1.191(7) no C33 C34 . . 1.434(8) no C34 C39 . . 1.362(8) no C34 C35 . . 1.375(8) no C35 C36 . . 1.386(9) no C35 H35 . . 0.9500 no C36 C37 . . 1.340(11) no C36 H36 . . 0.9500 no C37 C38 . . 1.359(11) no C37 H37 . . 0.9500 no C38 C39 . . 1.381(10) no C38 H38 . . 0.9500 no C39 H39 . . 0.9500 no C40 C41 . . 1.179(7) no C41 C42 . . 1.426(8) no C42 C47 . . 1.353(8) no C42 C43 . . 1.396(8) no C43 C44 . . 1.389(9) no C43 H43 . . 0.9500 no C44 C45 . . 1.360(9) no C44 H44 . . 0.9500 no C45 C46 . . 1.346(9) no C45 H45 . . 0.9500 no C46 C47 . . 1.358(8) no C46 H46 . . 0.9500 no C47 H47 . . 0.9500 no C48 C49 . . 1.171(8) no C49 C50 . . 1.448(9) no C50 C51 . . 1.366(9) no C50 C55 . . 1.385(9) no C51 C52 . . 1.375(10) no C51 H51 . . 0.9500 no C52 C53 . . 1.327(12) no C52 H52 . . 0.9500 no C53 C54 . . 1.346(11) no C53 H53 . . 0.9500 no C54 C55 . . 1.384(9) no C54 H54 . . 0.9500 no C55 H55 . . 0.9500 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 Fe1 C2 . . . 96.7(3) no C1 Fe1 P1 . . . 92.02(18) no C2 Fe1 P1 . . . 90.89(18) no C1 Fe1 Se2 . . . 101.15(18) no C2 Fe1 Se2 . . . 93.70(18) no P1 Fe1 Se2 . . . 165.43(5) no C1 Fe1 Se1 . . . 96.54(19) no C2 Fe1 Se1 . . . 166.6(2) no P1 Fe1 Se1 . . . 90.52(4) no Se2 Fe1 Se1 . . . 81.88(3) no C1 Fe1 Fe2 . . . 144.6(2) no C2 Fe1 Fe2 . . . 111.0(2) no P1 Fe1 Fe2 . . . 108.48(5) no Se2 Fe1 Fe2 . . . 56.99(3) no Se1 Fe1 Fe2 . . . 56.08(3) no C3 Fe2 C4 . . . 93.8(3) no C3 Fe2 C5 . . . 101.4(3) no C4 Fe2 C5 . . . 94.5(3) no C3 Fe2 Se1 . . . 124.1(2) no C4 Fe2 Se1 . . . 86.8(2) no C5 Fe2 Se1 . . . 134.3(2) no C3 Fe2 Se2 . . . 96.9(2) no C4 Fe2 Se2 . . . 166.5(2) no C5 Fe2 Se2 . . . 91.5(2) no Se1 Fe2 Se2 . . . 80.46(3) no C3 Fe2 Fe3 . . . 152.3(2) no C4 Fe2 Fe3 . . . 113.4(2) no C5 Fe2 Fe3 . . . 82.7(2) no Se1 Fe2 Fe3 . . . 55.74(3) no Se2 Fe2 Fe3 . . . 55.46(3) no C3 Fe2 Fe1 . . . 77.2(2) no C4 Fe2 Fe1 . . . 120.1(2) no C5 Fe2 Fe1 . . . 145.4(2) no Se1 Fe2 Fe1 . . . 55.60(3) no Se2 Fe2 Fe1 . . . 55.01(3) no Fe3 Fe2 Fe1 . . . 84.06(3) no C7 Fe3 C6 . . . 96.9(3) no C7 Fe3 P2 . . . 97.9(2) no C6 Fe3 P2 . . . 88.9(2) no C7 Fe3 Se1 . . . 94.4(2) no C6 Fe3 Se1 . . . 168.2(2) no P2 Fe3 Se1 . . . 93.03(5) no C7 Fe3 Se2 . . . 100.0(2) no C6 Fe3 Se2 . . . 92.86(19) no P2 Fe3 Se2 . . . 161.69(6) no Se1 Fe3 Se2 . . . 81.72(3) no C7 Fe3 Fe2 . . . 142.7(2) no C6 Fe3 Fe2 . . . 112.0(2) no P2 Fe3 Fe2 . . . 105.48(5) no Se1 Fe3 Fe2 . . . 56.30(3) no Se2 Fe3 Fe2 . . . 57.09(3) no C16 P1 C24 . . . 102.8(3) no C16 P1 C8 . . . 102.8(2) no C24 P1 C8 . . . 104.6(2) no C16 P1 Fe1 . . . 112.11(17) no C24 P1 Fe1 . . . 118.58(18) no C8 P1 Fe1 . . . 114.16(18) no C32 P2 C48 . . . 103.7(3) no C32 P2 C40 . . . 102.0(3) no C48 P2 C40 . . . 103.0(3) no C32 P2 Fe3 . . . 118.5(2) no C48 P2 Fe3 . . . 115.9(2) no C40 P2 Fe3 . . . 111.7(2) no Fe3 Se1 Fe1 . . . 97.60(3) no Fe3 Se1 Fe2 . . . 67.96(3) no Fe1 Se1 Fe2 . . . 68.32(3) no Fe1 Se2 Fe3 . . . 97.91(3) no Fe1 Se2 Fe2 . . . 68.01(3) no Fe3 Se2 Fe2 . . . 67.45(3) no O1 C1 Fe1 . . . 176.6(5) no O2 C2 Fe1 . . . 177.7(6) no O3 C3 Fe2 . . . 173.2(6) no O4 C4 Fe2 . . . 178.0(7) no O5 C5 Fe2 . . . 176.1(7) no O6 C6 Fe3 . . . 178.6(7) no O7 C7 Fe3 . . . 178.9(7) no C9 C8 P1 . . . 170.1(5) no C8 C9 C10 . . . 177.9(6) no C11 C10 C15 . . . 120.8(6) no C11 C10 C9 . . . 119.4(6) no C15 C10 C9 . . . 119.8(6) no C12 C11 C10 . . . 119.2(8) no C12 C11 H11 . . . 120.40 no C10 C11 H11 . . . 120.40 no C13 C12 C11 . . . 120.8(9) no C13 C12 H12 . . . 119.60 no C11 C12 H12 . . . 119.60 no C12 C13 C14 . . . 120.0(9) no C12 C13 H13 . . . 120.00 no C14 C13 H13 . . . 120.00 no C13 C14 C15 . . . 120.2(9) no C13 C14 H14 . . . 119.90 no C15 C14 H14 . . . 119.90 no C10 C15 C14 . . . 119.0(7) no C10 C15 H15 . . . 120.50 no C14 C15 H15 . . . 120.50 no C17 C16 P1 . . . 173.3(5) no C16 C17 C18 . . . 178.4(6) no C19 C18 C23 . . . 118.7(6) no C19 C18 C17 . . . 121.4(5) no C23 C18 C17 . . . 119.9(6) no C20 C19 C18 . . . 120.4(6) no C20 C19 H19 . . . 119.80 no C18 C19 H19 . . . 119.80 no C21 C20 C19 . . . 121.0(7) no C21 C20 H20 . . . 119.50 no C19 C20 H20 . . . 119.50 no C22 C21 C20 . . . 119.7(7) no C22 C21 H21 . . . 120.10 no C20 C21 H21 . . . 120.10 no C21 C22 C23 . . . 120.2(7) no C21 C22 H22 . . . 119.90 no C23 C22 H22 . . . 119.90 no C18 C23 C22 . . . 119.8(7) no C18 C23 H23 . . . 120.10 no C22 C23 H23 . . . 120.10 no C25 C24 P1 . . . 171.7(5) no C24 C25 C26 . . . 177.4(6) no C27 C26 C31 . . . 117.9(6) no C27 C26 C25 . . . 121.0(5) no C31 C26 C25 . . . 121.1(6) no C26 C27 C28 . . . 121.9(6) no C26 C27 H27 . . . 119.00 no C28 C27 H27 . . . 119.00 no C29 C28 C27 . . . 119.4(8) no C29 C28 H28 . . . 120.30 no C27 C28 H28 . . . 120.30 no C28 C29 C30 . . . 119.3(7) no C28 C29 H29 . . . 120.30 no C30 C29 H29 . . . 120.30 no C29 C30 C31 . . . 122.1(8) no C29 C30 H30 . . . 119.00 no C31 C30 H30 . . . 119.00 no C30 C31 C26 . . . 119.3(7) no C30 C31 H31 . . . 120.30 no C26 C31 H31 . . . 120.30 no C33 C32 P2 . . . 174.4(6) no C32 C33 C34 . . . 177.7(7) no C39 C34 C35 . . . 120.2(6) no C39 C34 C33 . . . 120.5(6) no C35 C34 C33 . . . 119.3(6) no C34 C35 C36 . . . 119.6(7) no C34 C35 H35 . . . 120.20 no C36 C35 H35 . . . 120.20 no C37 C36 C35 . . . 118.7(8) no C37 C36 H36 . . . 120.70 no C35 C36 H36 . . . 120.70 no C36 C37 C38 . . . 122.9(8) no C36 C37 H37 . . . 118.50 no C38 C37 H37 . . . 118.50 no C37 C38 C39 . . . 118.4(8) no C37 C38 H38 . . . 120.80 no C39 C38 H38 . . . 120.80 no C34 C39 C38 . . . 120.1(7) no C34 C39 H39 . . . 120.00 no C38 C39 H39 . . . 120.00 no C41 C40 P2 . . . 173.0(6) no C40 C41 C42 . . . 179.4(8) no C47 C42 C43 . . . 118.5(6) no C47 C42 C41 . . . 121.4(6) no C43 C42 C41 . . . 120.0(6) no C44 C43 C42 . . . 119.5(7) no C44 C43 H43 . . . 120.20 no C42 C43 H43 . . . 120.20 no C45 C44 C43 . . . 118.8(7) no C45 C44 H44 . . . 120.60 no C43 C44 H44 . . . 120.60 no C46 C45 C44 . . . 121.9(7) no C46 C45 H45 . . . 119.00 no C44 C45 H45 . . . 119.00 no C45 C46 C47 . . . 119.1(7) no C45 C46 H46 . . . 120.50 no C47 C46 H46 . . . 120.50 no C42 C47 C46 . . . 122.1(7) no C42 C47 H47 . . . 118.90 no C46 C47 H47 . . . 118.90 no C49 C48 P2 . . . 169.3(6) no C48 C49 C50 . . . 179.0(7) no C51 C50 C55 . . . 117.4(7) no C51 C50 C49 . . . 122.3(8) no C55 C50 C49 . . . 120.3(7) no C50 C51 C52 . . . 121.7(9) no C50 C51 H51 . . . 119.10 no C52 C51 H51 . . . 119.10 no C53 C52 C51 . . . 119.9(10) no C53 C52 H52 . . . 120.00 no C51 C52 H52 . . . 120.00 no C52 C53 C54 . . . 120.3(10) no C52 C53 H53 . . . 119.90 no C54 C53 H53 . . . 119.90 no C53 C54 C55 . . . 120.9(10) no C53 C54 H54 . . . 119.50 no C55 C54 H54 . . . 119.50 no C50 C55 C54 . . . 119.5(8) no C50 C55 H55 . . . 120.30 no C54 C55 H55 . . . 120.30 no 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C1 Fe1 Fe2 C3 . . . . 166.8(3) no C2 Fe1 Fe2 C3 . . . . 27.6(3) no P1 Fe1 Fe2 C3 . . . . -70.8(2) no Se2 Fe1 Fe2 C3 . . . . 108.0(2) no Se1 Fe1 Fe2 C3 . . . . -148.5(2) no C1 Fe1 Fe2 C4 . . . . -106.2(4) no C2 Fe1 Fe2 C4 . . . . 114.5(3) no P1 Fe1 Fe2 C4 . . . . 16.1(2) no Se2 Fe1 Fe2 C4 . . . . -165.1(2) no Se1 Fe1 Fe2 C4 . . . . -61.6(2) no C1 Fe1 Fe2 C5 . . . . 75.2(5) no C2 Fe1 Fe2 C5 . . . . -64.0(4) no P1 Fe1 Fe2 C5 . . . . -162.4(4) no Se2 Fe1 Fe2 C5 . . . . 16.4(4) no Se1 Fe1 Fe2 C5 . . . . 119.9(4) no C1 Fe1 Fe2 Se1 . . . . -44.7(3) no C2 Fe1 Fe2 Se1 . . . . 176.06(19) no P1 Fe1 Fe2 Se1 . . . . 77.68(5) no Se2 Fe1 Fe2 Se1 . . . . -103.53(3) no C1 Fe1 Fe2 Se2 . . . . 58.8(3) no C2 Fe1 Fe2 Se2 . . . . -80.41(19) no P1 Fe1 Fe2 Se2 . . . . -178.79(5) no Se1 Fe1 Fe2 Se2 . . . . 103.53(3) no C1 Fe1 Fe2 Fe3 . . . . 7.4(3) no C2 Fe1 Fe2 Fe3 . . . . -131.87(19) no P1 Fe1 Fe2 Fe3 . . . . 129.75(5) no Se2 Fe1 Fe2 Fe3 . . . . -51.46(3) no Se1 Fe1 Fe2 Fe3 . . . . 52.07(3) no C3 Fe2 Fe3 C7 . . . . -55.8(5) no C4 Fe2 Fe3 C7 . . . . 112.0(4) no C5 Fe2 Fe3 C7 . . . . -156.3(4) no Se1 Fe2 Fe3 C7 . . . . 43.6(3) no Se2 Fe2 Fe3 C7 . . . . -59.4(3) no Fe1 Fe2 Fe3 C7 . . . . -8.3(3) no C3 Fe2 Fe3 C6 . . . . 82.2(5) no C4 Fe2 Fe3 C6 . . . . -110.0(3) no C5 Fe2 Fe3 C6 . . . . -18.3(3) no Se1 Fe2 Fe3 C6 . . . . -178.4(2) no Se2 Fe2 Fe3 C6 . . . . 78.6(2) no Fe1 Fe2 Fe3 C6 . . . . 129.7(2) no C3 Fe2 Fe3 P2 . . . . 177.4(4) no C4 Fe2 Fe3 P2 . . . . -14.8(3) no C5 Fe2 Fe3 P2 . . . . 76.9(2) no Se1 Fe2 Fe3 P2 . . . . -83.18(5) no Se2 Fe2 Fe3 P2 . . . . 173.80(6) no Fe1 Fe2 Fe3 P2 . . . . -135.13(5) no C3 Fe2 Fe3 Se1 . . . . -99.4(4) no C4 Fe2 Fe3 Se1 . . . . 68.4(2) no C5 Fe2 Fe3 Se1 . . . . 160.1(2) no Se2 Fe2 Fe3 Se1 . . . . -103.02(4) no Fe1 Fe2 Fe3 Se1 . . . . -51.95(3) no C3 Fe2 Fe3 Se2 . . . . 3.6(4) no C4 Fe2 Fe3 Se2 . . . . 171.4(3) no C5 Fe2 Fe3 Se2 . . . . -96.9(2) no Se1 Fe2 Fe3 Se2 . . . . 103.02(4) no Fe1 Fe2 Fe3 Se2 . . . . 51.07(3) no C1 Fe1 P1 C16 . . . . -62.1(3) no C2 Fe1 P1 C16 . . . . 34.6(3) no Se2 Fe1 P1 C16 . . . . 143.1(2) no Se1 Fe1 P1 C16 . . . . -158.70(19) no Fe2 Fe1 P1 C16 . . . . 147.13(19) no C1 Fe1 P1 C24 . . . . 178.3(3) no C2 Fe1 P1 C24 . . . . -84.9(3) no Se2 Fe1 P1 C24 . . . . 23.5(3) no Se1 Fe1 P1 C24 . . . . 81.71(19) no Fe2 Fe1 P1 C24 . . . . 27.5(2) no C1 Fe1 P1 C8 . . . . 54.3(3) no C2 Fe1 P1 C8 . . . . 151.0(3) no Se2 Fe1 P1 C8 . . . . -100.5(3) no Se1 Fe1 P1 C8 . . . . -42.3(2) no Fe2 Fe1 P1 C8 . . . . -96.5(2) no C7 Fe3 P2 C32 . . . . -79.5(3) no C6 Fe3 P2 C32 . . . . -176.3(3) no Se1 Fe3 P2 C32 . . . . 15.3(2) no Se2 Fe3 P2 C32 . . . . 87.9(3) no Fe2 Fe3 P2 C32 . . . . 71.2(2) no C7 Fe3 P2 C48 . . . . 156.2(3) no C6 Fe3 P2 C48 . . . . 59.4(3) no Se1 Fe3 P2 C48 . . . . -109.0(2) no Se2 Fe3 P2 C48 . . . . -36.4(3) no Fe2 Fe3 P2 C48 . . . . -53.2(2) no C7 Fe3 P2 C40 . . . . 38.6(3) no C6 Fe3 P2 C40 . . . . -58.2(3) no Se1 Fe3 P2 C40 . . . . 133.48(19) no Se2 Fe3 P2 C40 . . . . -153.9(2) no Fe2 Fe3 P2 C40 . . . . -170.71(19) no C7 Fe3 Se1 Fe1 . . . . -92.3(2) no C6 Fe3 Se1 Fe1 . . . . 70.3(10) no P2 Fe3 Se1 Fe1 . . . . 169.48(5) no Se2 Fe3 Se1 Fe1 . . . . 7.12(3) no Fe2 Fe3 Se1 Fe1 . . . . 62.86(3) no C7 Fe3 Se1 Fe2 . . . . -155.2(2) no C6 Fe3 Se1 Fe2 . . . . 7.4(10) no P2 Fe3 Se1 Fe2 . . . . 106.62(5) no Se2 Fe3 Se1 Fe2 . . . . -55.75(3) no C1 Fe1 Se1 Fe3 . . . . 93.24(17) no C2 Fe1 Se1 Fe3 . . . . -78.6(8) no P1 Fe1 Se1 Fe3 . . . . -174.67(5) no Se2 Fe1 Se1 Fe3 . . . . -7.14(3) no Fe2 Fe1 Se1 Fe3 . . . . -62.58(3) no C1 Fe1 Se1 Fe2 . . . . 155.82(17) no C2 Fe1 Se1 Fe2 . . . . -16.1(8) no P1 Fe1 Se1 Fe2 . . . . -112.09(5) no Se2 Fe1 Se1 Fe2 . . . . 55.44(3) no C3 Fe2 Se1 Fe3 . . . . 146.3(2) no C4 Fe2 Se1 Fe3 . . . . -121.3(2) no C5 Fe2 Se1 Fe3 . . . . -28.2(3) no Se2 Fe2 Se1 Fe3 . . . . 54.47(3) no Fe1 Fe2 Se1 Fe3 . . . . 108.33(3) no C3 Fe2 Se1 Fe1 . . . . 38.0(2) no C4 Fe2 Se1 Fe1 . . . . 130.4(2) no C5 Fe2 Se1 Fe1 . . . . -136.6(3) no Se2 Fe2 Se1 Fe1 . . . . -53.87(3) no Fe3 Fe2 Se1 Fe1 . . . . -108.33(3) no C1 Fe1 Se2 Fe3 . . . . -87.97(19) no C2 Fe1 Se2 Fe3 . . . . 174.4(2) no P1 Fe1 Se2 Fe3 . . . . 66.3(2) no Se1 Fe1 Se2 Fe3 . . . . 7.15(3) no Fe2 Fe1 Se2 Fe3 . . . . 61.73(3) no C1 Fe1 Se2 Fe2 . . . . -149.70(19) no C2 Fe1 Se2 Fe2 . . . . 112.7(2) no P1 Fe1 Se2 Fe2 . . . . 4.58(19) no Se1 Fe1 Se2 Fe2 . . . . -54.58(3) no C7 Fe3 Se2 Fe1 . . . . 85.9(2) no C6 Fe3 Se2 Fe1 . . . . -176.6(2) no P2 Fe3 Se2 Fe1 . . . . -81.51(18) no Se1 Fe3 Se2 Fe1 . . . . -7.16(3) no Fe2 Fe3 Se2 Fe1 . . . . -62.15(3) no C7 Fe3 Se2 Fe2 . . . . 148.0(2) no C6 Fe3 Se2 Fe2 . . . . -114.5(2) no P2 Fe3 Se2 Fe2 . . . . -19.36(17) no Se1 Fe3 Se2 Fe2 . . . . 55.00(3) no C3 Fe2 Se2 Fe1 . . . . -69.1(2) no C4 Fe2 Se2 Fe1 . . . . 72.9(11) no C5 Fe2 Se2 Fe1 . . . . -170.8(2) no Se1 Fe2 Se2 Fe1 . . . . 54.44(3) no Fe3 Fe2 Se2 Fe1 . . . . 109.17(3) no C3 Fe2 Se2 Fe3 . . . . -178.3(2) no C4 Fe2 Se2 Fe3 . . . . -36.2(11) no C5 Fe2 Se2 Fe3 . . . . 80.0(2) no Se1 Fe2 Se2 Fe3 . . . . -54.74(3) no Fe1 Fe2 Se2 Fe3 . . . . -109.17(3) no C2 Fe1 C1 O1 . . . . -79.(9) no P1 Fe1 C1 O1 . . . . 12.(9) no Se2 Fe1 C1 O1 . . . . -175.(9) no Se1 Fe1 C1 O1 . . . . 102.(9) no Fe2 Fe1 C1 O1 . . . . 138.(9) no C1 Fe1 C2 O2 . . . . 54.(15) no P1 Fe1 C2 O2 . . . . -38.(14) no Se2 Fe1 C2 O2 . . . . 156.(14) no Se1 Fe1 C2 O2 . . . . -134.(14) no Fe2 Fe1 C2 O2 . . . . -148.(14) no C4 Fe2 C3 O3 . . . . 76.(5) no C5 Fe2 C3 O3 . . . . -19.(5) no Se1 Fe2 C3 O3 . . . . 165.(5) no Se2 Fe2 C3 O3 . . . . -112.(5) no Fe3 Fe2 C3 O3 . . . . -115.(5) no Fe1 Fe2 C3 O3 . . . . -164.(5) no C3 Fe2 C4 O4 . . . . 179.(100) no C5 Fe2 C4 O4 . . . . -79.(21) no Se1 Fe2 C4 O4 . . . . 55.(21) no Se2 Fe2 C4 O4 . . . . 36.(22) no Fe3 Fe2 C4 O4 . . . . 4.(21) no Fe1 Fe2 C4 O4 . . . . 101.(21) no C3 Fe2 C5 O5 . . . . -7.(11) no C4 Fe2 C5 O5 . . . . -102.(11) no Se1 Fe2 C5 O5 . . . . 169.(10) no Se2 Fe2 C5 O5 . . . . 91.(11) no Fe3 Fe2 C5 O5 . . . . 145.(11) no Fe1 Fe2 C5 O5 . . . . 77.(11) no C7 Fe3 C6 O6 . . . . -15.(25) no P2 Fe3 C6 O6 . . . . 83.(25) no Se1 Fe3 C6 O6 . . . . -177.(100) no Se2 Fe3 C6 O6 . . . . -115.(25) no Fe2 Fe3 C6 O6 . . . . -170.(100) no C6 Fe3 C7 O7 . . . . -148.(32) no P2 Fe3 C7 O7 . . . . 122.(32) no Se1 Fe3 C7 O7 . . . . 29.(32) no Se2 Fe3 C7 O7 . . . . -54.(32) no Fe2 Fe3 C7 O7 . . . . -6.(33) no C16 P1 C8 C9 . . . . 55.(3) no C24 P1 C8 C9 . . . . 162.(3) no Fe1 P1 C8 C9 . . . . -67.(3) no P1 C8 C9 C10 . . . . -94.(16) no C8 C9 C10 C11 . . . . 145.(16) no C8 C9 C10 C15 . . . . -32.(17) no C15 C10 C11 C12 . . . . 0.6(11) no C9 C10 C11 C12 . . . . -176.9(6) no C10 C11 C12 C13 . . . . -0.7(14) no C11 C12 C13 C14 . . . . 1.1(16) no C12 C13 C14 C15 . . . . -1.4(16) no C11 C10 C15 C14 . . . . -0.9(10) no C9 C10 C15 C14 . . . . 176.6(6) no C13 C14 C15 C10 . . . . 1.3(12) no C24 P1 C16 C17 . . . . 112.(4) no C8 P1 C16 C17 . . . . -140.(4) no Fe1 P1 C16 C17 . . . . -17.(4) no P1 C16 C17 C18 . . . . -87.(22) no C16 C17 C18 C19 . . . . -91.(22) no C16 C17 C18 C23 . . . . 88.(22) no C23 C18 C19 C20 . . . . -1.0(9) no C17 C18 C19 C20 . . . . 178.7(5) no C18 C19 C20 C21 . . . . 3.2(11) no C19 C20 C21 C22 . . . . -3.7(13) no C20 C21 C22 C23 . . . . 2.1(15) no C19 C18 C23 C22 . . . . -0.5(11) no C17 C18 C23 C22 . . . . 179.7(7) no C21 C22 C23 C18 . . . . 0.0(14) no C16 P1 C24 C25 . . . . -51.(4) no C8 P1 C24 C25 . . . . -158.(4) no Fe1 P1 C24 C25 . . . . 74.(4) no P1 C24 C25 C26 . . . . 112.(11) no C24 C25 C26 C27 . . . . 3.(12) no C24 C25 C26 C31 . . . . -176.(100) no C31 C26 C27 C28 . . . . 0.7(9) no C25 C26 C27 C28 . . . . -177.8(6) no C26 C27 C28 C29 . . . . -0.2(11) no C27 C28 C29 C30 . . . . -0.5(13) no C28 C29 C30 C31 . . . . 0.7(15) no C29 C30 C31 C26 . . . . -0.1(14) no C27 C26 C31 C30 . . . . -0.6(11) no C25 C26 C31 C30 . . . . 177.9(7) no C48 P2 C32 C33 . . . . -180.(100) no C40 P2 C32 C33 . . . . -73.(6) no Fe3 P2 C32 C33 . . . . 50.(6) no P2 C32 C33 C34 . . . . 22.(22) no C32 C33 C34 C39 . . . . -57.(17) no C32 C33 C34 C35 . . . . 123.(17) no C39 C34 C35 C36 . . . . 1.0(11) no C33 C34 C35 C36 . . . . -178.8(7) no C34 C35 C36 C37 . . . . 0.8(13) no C35 C36 C37 C38 . . . . -2.8(16) no C36 C37 C38 C39 . . . . 2.8(16) no C35 C34 C39 C38 . . . . -1.0(12) no C33 C34 C39 C38 . . . . 178.8(7) no C37 C38 C39 C34 . . . . -0.9(14) no C32 P2 C40 C41 . . . . 108.(5) no C48 P2 C40 C41 . . . . -144.(4) no Fe3 P2 C40 C41 . . . . -19.(5) no P2 C40 C41 C42 . . . . -68.(78) no C40 C41 C42 C47 . . . . -92.(76) no C40 C41 C42 C43 . . . . 86.(76) no C47 C42 C43 C44 . . . . -1.5(11) no C41 C42 C43 C44 . . . . -179.3(6) no C42 C43 C44 C45 . . . . 0.4(12) no C43 C44 C45 C46 . . . . 1.3(13) no C44 C45 C46 C47 . . . . -2.0(13) no C43 C42 C47 C46 . . . . 0.8(11) no C41 C42 C47 C46 . . . . 178.6(7) no C45 C46 C47 C42 . . . . 0.9(13) no C32 P2 C48 C49 . . . . -140.(3) no C40 P2 C48 C49 . . . . 114.(3) no Fe3 P2 C48 C49 . . . . -9.(3) no P2 C48 C49 C50 . . . . -27.(51) no C48 C49 C50 C51 . . . . 135.(48) no C48 C49 C50 C55 . . . . -46.(49) no C55 C50 C51 C52 . . . . -0.8(11) no C49 C50 C51 C52 . . . . 178.4(7) no C50 C51 C52 C53 . . . . 5.1(14) no C51 C52 C53 C54 . . . . -6.2(16) no C52 C53 C54 C55 . . . . 3.2(15) no C51 C50 C55 C54 . . . . -2.2(11) no C49 C50 C55 C54 . . . . 178.6(7) no C53 C54 C55 C50 . . . . 1.0(13) no _database_code_depnum_ccdc_archive 'CCDC 923069'