# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Nitschke, Jonathan' _publ_contact_author_email jrn34@cam.ac.uk _publ_section_title ; Encapsulation, storage and controlled release of sulfur hexafluoride from a metal-organic capsule ; loop_ _publ_author_name I.Riddell M.Smulders J.Clegg J.Nitschke # Attachment '- revised.CIF' data_squeezed _database_code_depnum_ccdc_archive 'CCDC 784594' #TrackingRef '- revised.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Fe4 C160 H144 S12 O36 N28, 0.5(S F6), 15(H2 O) ; _chemical_formula_sum 'C160 H174 F3 Fe4 N28 O51 S12.50' _chemical_formula_weight 3986.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 trigonal _symmetry_space_group_name_H-M P-3c1 _symmetry_space_group_name_Hall "-P 3 2''c" _symmetry_Int_Tables_number 165 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'y, x, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-y, -x, z-1/2' _cell_length_a 33.788(12) _cell_length_b 33.788(7) _cell_length_c 39.938(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 39486(18) _cell_formula_units_Z 8 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 151114 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 19.98 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.341 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 16552 _exptl_absorpt_coefficient_mu 0.505 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.792 _exptl_absorpt_correction_T_max 0.966 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.003 -0.005 -0.001 27520 14339 ' ' _platon_squeeze_details ; PLATON (Spek, 2003) ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23796 _diffrn_reflns_av_R_equivalents 0.1287 _diffrn_reflns_av_sigmaI/netI 0.0885 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.02 _diffrn_reflns_theta_max 15.03 _reflns_number_total 5327 _reflns_number_gt 3684 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V. 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution 'SIR-92 (Altomare et al. 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick 1997)' _computing_molecular_graphics ;ORTEP-3 (Farrugia, 1997) WINGX-32 (Farrugia, 1999) ; _computing_publication_material 'enCIFer 1.1 (CCDC, 2005)' _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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5327 _refine_ls_number_parameters 308 _refine_ls_number_restraints 159 _refine_ls_R_factor_all 0.1596 _refine_ls_R_factor_gt 0.1335 _refine_ls_wR_factor_ref 0.3690 _refine_ls_wR_factor_gt 0.3527 _refine_ls_goodness_of_fit_ref 1.343 _refine_ls_restrained_S_all 1.336 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.3327(3) 0.4116(3) 0.0189(3) 0.048(4) Uiso 1 1 d G . . C1 C 0.3678(4) 0.4281(3) -0.0046(2) 0.028(5) Uiso 1 1 d G . . C2 C 0.4038(3) 0.4197(4) -0.0007(2) 0.050(6) Uiso 1 1 d G . . H2 H 0.4277 0.4310 -0.0167 0.060 Uiso 1 1 calc R . . C3 C 0.4047(3) 0.3948(4) 0.0267(3) 0.080(7) Uiso 1 1 d G . . H3 H 0.4293 0.3890 0.0294 0.096 Uiso 1 1 calc R . . C4 C 0.3696(4) 0.3783(4) 0.0502(2) 0.104(8) Uiso 1 1 d G . . H4 H 0.3703 0.3612 0.0689 0.125 Uiso 1 1 calc R . . C5 C 0.3336(3) 0.3867(3) 0.0462(2) 0.041(5) Uiso 1 1 d G . . H5 H 0.3096 0.3754 0.0623 0.050 Uiso 1 1 calc R . . C6 C 0.3622(7) 0.4471(6) -0.0355(5) 0.072(7) Uiso 1 1 d . . . H6 H 0.3790 0.4512 -0.0555 0.086 Uiso 1 1 calc R . . C7 C 0.3190(5) 0.4785(4) -0.0576(2) 0.068(2) Uiso 1 1 d G . . C8 C 0.2819(4) 0.4553(3) -0.0790(3) 0.068(2) Uiso 1 1 d G . . H8 H 0.2595 0.4245 -0.0744 0.081 Uiso 1 1 calc R . . C9 C 0.2776(4) 0.4772(5) -0.1070(3) 0.068(2) Uiso 1 1 d G . . C10 C 0.3103(5) 0.5223(5) -0.1137(2) 0.068(2) Uiso 1 1 d G . . C11 C 0.3474(4) 0.5455(3) -0.0923(3) 0.068(2) Uiso 1 1 d G . . H11 H 0.3698 0.5764 -0.0969 0.081 Uiso 1 1 calc R . . C12 C 0.3518(4) 0.5236(4) -0.0643(3) 0.068(2) Uiso 1 1 d G . . H12 H 0.3771 0.5395 -0.0497 0.081 Uiso 1 1 calc R . . C13 C 0.3046(4) 0.5508(4) -0.1446(3) 0.068(2) Uiso 1 1 d G . . C14 C 0.3258(4) 0.5502(4) -0.1743(4) 0.068(2) Uiso 1 1 d G . . C15 C 0.3197(4) 0.5695(4) -0.2031(3) 0.068(2) Uiso 1 1 d G . . H15 H 0.3342 0.5691 -0.2234 0.081 Uiso 1 1 calc R . . C16 C 0.2922(4) 0.5894(4) -0.2023(3) 0.068(2) Uiso 1 1 d G . . C17 C 0.2710(4) 0.5900(4) -0.1727(3) 0.068(2) Uiso 1 1 d G . . H17 H 0.2523 0.6035 -0.1721 0.081 Uiso 1 1 calc R . . C18 C 0.2772(4) 0.5706(4) -0.1438(3) 0.068(2) Uiso 1 1 d G . . H18 H 0.2627 0.5710 -0.1236 0.081 Uiso 1 1 calc R . . C19 C 0.2441(8) 0.5878(7) -0.2431(5) 0.090(7) Uiso 1 1 d . . . H19 H 0.2205 0.5592 -0.2351 0.108 Uiso 1 1 calc R . . C20 C 0.2379(5) 0.6127(4) -0.2715(2) 0.054(6) Uiso 1 1 d G . . N4 N 0.2759(4) 0.6513(4) -0.2842(3) 0.060(5) Uiso 1 1 d G . . C21 C 0.2716(4) 0.6735(3) -0.3121(3) 0.071(6) Uiso 1 1 d G . . H21 H 0.2975 0.6999 -0.3207 0.085 Uiso 1 1 calc R . . C22 C 0.2291(6) 0.6571(5) -0.3272(3) 0.138(10) Uiso 1 1 d G . . H22 H 0.2262 0.6723 -0.3462 0.165 Uiso 1 1 calc R . . C23 C 0.1911(4) 0.6186(5) -0.3145(4) 0.142(10) Uiso 1 1 d G . . H23 H 0.1621 0.6074 -0.3249 0.171 Uiso 1 1 calc R . . C24 C 0.1955(4) 0.5963(4) -0.2867(4) 0.124(9) Uiso 1 1 d G . . H24 H 0.1695 0.5700 -0.2780 0.149 Uiso 1 1 calc R . . C25 C 0.2074(7) 0.3623(7) -0.0333(4) 0.036(5) Uiso 1 1 d . . . C26 C 0.1788(6) 0.3258(7) -0.0485(4) 0.054(6) Uiso 1 1 d . . . H26 H 0.1526 0.3245 -0.0584 0.065 Uiso 1 1 calc R . . C27 C 0.1841(8) 0.2899(8) -0.0511(5) 0.091(7) Uiso 1 1 d . . . H27 H 0.1601 0.2622 -0.0601 0.109 Uiso 1 1 calc R . . C28 C 0.2239(8) 0.2920(8) -0.0408(5) 0.094(7) Uiso 1 1 d . . . H28 H 0.2289 0.2670 -0.0442 0.113 Uiso 1 1 calc R . . C29 C 0.2558(8) 0.3308(8) -0.0258(5) 0.104(8) Uiso 1 1 d . . . H29 H 0.2839 0.3337 -0.0185 0.125 Uiso 1 1 calc R . . C30 C 0.2016(8) 0.4075(7) -0.0258(5) 0.082(8) Uiso 1 1 d . . . H30 H 0.1768 0.4103 -0.0342 0.098 Uiso 1 1 calc R . . C31 C 0.2280(4) 0.4766(3) -0.0023(3) 0.036(5) Uiso 1 1 d G . . C32 C 0.2235(3) 0.4873(3) 0.0306(2) 0.045(5) Uiso 1 1 d G . . H32 H 0.2257 0.4700 0.0485 0.054 Uiso 1 1 calc R . . C33 C 0.2159(3) 0.5233(4) 0.0372(2) 0.013(4) Uiso 1 1 d G . . C34 C 0.2127(4) 0.5487(3) 0.0110(3) 0.064(6) Uiso 1 1 d G . . C35 C 0.2172(4) 0.5380(4) -0.0219(2) 0.044(5) Uiso 1 1 d G . . H35 H 0.2150 0.5553 -0.0398 0.053 Uiso 1 1 calc R . . C36 C 0.2248(3) 0.5019(4) -0.0285(2) 0.043(5) Uiso 1 1 d G . . H36 H 0.2278 0.4946 -0.0510 0.052 Uiso 1 1 calc R . . C37 C 0.2154(6) 0.3546(7) 0.0513(4) 0.059(6) Uiso 1 1 d . . . H37 H 0.2047 0.3351 0.0323 0.071 Uiso 1 1 calc R . . C38 C 0.1980(6) 0.3395(6) 0.0843(4) 0.053(6) Uiso 1 1 d . . . H38 H 0.1738 0.3089 0.0871 0.063 Uiso 1 1 calc R . . C39 C 0.2153(7) 0.3682(8) 0.1137(5) 0.094(7) Uiso 1 1 d . . . H39 H 0.2019 0.3563 0.1349 0.113 Uiso 1 1 calc R . . C40 C 0.2530(8) 0.4149(8) 0.1112(6) 0.114(8) Uiso 1 1 d . . . H40 H 0.2674 0.4348 0.1297 0.137 Uiso 1 1 calc R . . C41 C 0.2658(7) 0.4271(7) 0.0746(5) 0.060(6) Uiso 1 1 d . . . C42 C 0.3029(5) 0.4733(6) 0.0665(4) 0.034(5) Uiso 1 1 d . . . H42 H 0.3169 0.4951 0.0839 0.041 Uiso 1 1 calc R . . C43 C 0.3501(6) 0.5313(6) 0.0298(3) 0.016(5) Uiso 1 1 d . . . C44 C 0.3865(6) 0.5345(6) 0.0216(4) 0.052(6) Uiso 1 1 d . . . H44 H 0.3897 0.5081 0.0213 0.062 Uiso 1 1 calc R . . C45 C 0.4267(6) 0.5809(6) 0.0116(4) 0.044(5) Uiso 1 1 d . . . C46 C 0.4157(6) 0.6172(6) 0.0173(4) 0.038(5) Uiso 1 1 d . . . C47 C 0.3720(8) 0.6089(8) 0.0240(5) 0.102(8) Uiso 1 1 d . . . H47 H 0.3643 0.6324 0.0228 0.122 Uiso 1 1 calc R . . C48 C 0.3407(7) 0.5653(8) 0.0324(4) 0.082(7) Uiso 1 1 d . . . H48 H 0.3115 0.5588 0.0403 0.099 Uiso 1 1 calc R . . S5 S 0.3333 0.6667 -0.0603(5) 0.165(9) Uiso 0.50 3 d SPD . . F1 F 0.3333 0.6667 -0.0244(5) 0.165(9) Uiso 0.50 3 d SPD A . F2 F 0.3333 0.6667 -0.0960(5) 0.165(9) Uiso 0.50 3 d SPD A . F3 F 0.340(4) 0.7117(17) -0.0603(5) 0.165(9) Uiso 0.17 1 d PD A 1 F3A F 0.373(3) 0.7124(18) -0.0616(6) 0.165(9) Uiso 0.17 1 d PD A 2 F3B F 0.2833(3) 0.640(3) -0.0622(6) 0.165(9) Uiso 0.17 1 d PD B 3 F3C F 0.3818(6) 0.685(4) -0.0602(5) 0.165(9) Uiso 0.17 1 d PD A 4 N2 N 0.3308(5) 0.4576(5) -0.0315(3) 0.067(5) Uani 1 1 d U . . N3 N 0.2891(4) 0.6115(4) -0.2291(3) 0.041(4) Uani 1 1 d U . . N5 N 0.2458(6) 0.3717(5) -0.0206(3) 0.068(5) Uani 1 1 d U . . N6 N 0.2302(5) 0.4351(5) -0.0095(3) 0.042(4) Uani 1 1 d U . . N7 N 0.2499(4) 0.4011(5) 0.0494(3) 0.038(4) Uani 1 1 d U . . N8 N 0.3169(5) 0.4850(5) 0.0362(3) 0.050(4) Uani 1 1 d U . . O1 O 0.2009(5) 0.4029(6) -0.1162(3) 0.098(3) Uani 1 1 d U . . O2 O 0.1982(5) 0.4730(5) -0.1187(3) 0.098(3) Uani 1 1 d U . . O3 O 0.2343(4) 0.4555(4) -0.1630(4) 0.098(3) Uani 1 1 d U . . O4 O 0.3448(6) 0.4882(7) -0.1693(4) 0.130(4) Uani 1 1 d U . . O5 O 0.4026(6) 0.5590(6) -0.1615(4) 0.130(4) Uani 1 1 d U . . O6 O 0.3809(5) 0.5353(5) -0.2182(4) 0.130(4) Uani 1 1 d U . . O7 O 0.2152(5) 0.4991(6) 0.0967(4) 0.127(3) Uani 1 1 d U . . O8 O 0.1692(6) 0.5347(5) 0.0848(4) 0.127(3) Uani 1 1 d U . . O9 O 0.2543(6) 0.5799(6) 0.0812(3) 0.127(3) Uani 1 1 d U . . O10 O 0.4796(6) 0.5429(6) 0.0072(4) 0.137(4) Uani 1 1 d U . . O11 O 0.4808(5) 0.5951(5) -0.0395(4) 0.137(4) Uani 1 1 d U . . O12 O 0.5153(6) 0.6204(6) 0.0164(4) 0.137(4) Uani 1 1 d U . . S1 S 0.2209(2) 0.4495(2) -0.12673(14) 0.073(2) Uani 1 1 d U . . S2 S 0.3657(3) 0.5290(3) -0.18016(19) 0.115(3) Uani 1 1 d U . . S3 S 0.2111(2) 0.5325(2) 0.08052(14) 0.079(2) Uani 1 1 d U . . S4 S 0.4789(2) 0.5851(3) -0.00028(18) 0.104(2) Uani 1 1 d U . . Fe1 Fe 0.28455(9) 0.42629(8) 0.00691(6) 0.0478(12) Uani 1 1 d U . . Fe2 Fe 0.3333 0.6667 -0.25544(12) 0.087(2) Uani 1 3 d SU . . 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 N2 0.065(9) 0.059(9) 0.076(8) -0.007(7) 0.002(7) 0.030(7) N3 0.029(8) 0.038(8) 0.052(7) -0.022(6) 0.003(6) 0.014(6) N5 0.074(9) 0.069(9) 0.060(8) -0.004(7) 0.000(7) 0.034(7) N6 0.044(8) 0.038(8) 0.036(7) -0.010(6) 0.001(6) 0.015(6) N7 0.036(8) 0.034(8) 0.034(7) -0.010(7) 0.012(6) 0.010(6) N8 0.048(8) 0.050(8) 0.052(8) 0.005(7) 0.016(6) 0.024(7) O1 0.090(5) 0.098(5) 0.100(5) -0.003(4) -0.008(4) 0.043(4) O2 0.090(5) 0.098(5) 0.100(5) -0.003(4) -0.008(4) 0.043(4) O3 0.090(5) 0.098(5) 0.100(5) -0.003(4) -0.008(4) 0.043(4) O4 0.133(6) 0.131(6) 0.128(5) -0.005(4) 0.011(4) 0.068(4) O5 0.133(6) 0.131(6) 0.128(5) -0.005(4) 0.011(4) 0.068(4) O6 0.133(6) 0.131(6) 0.128(5) -0.005(4) 0.011(4) 0.068(4) O7 0.134(6) 0.127(6) 0.121(5) -0.001(4) -0.006(4) 0.067(5) O8 0.134(6) 0.127(6) 0.121(5) -0.001(4) -0.006(4) 0.067(5) O9 0.134(6) 0.127(6) 0.121(5) -0.001(4) -0.006(4) 0.067(5) O10 0.133(6) 0.134(6) 0.147(6) -0.005(5) 0.003(4) 0.070(4) O11 0.133(6) 0.134(6) 0.147(6) -0.005(5) 0.003(4) 0.070(4) O12 0.133(6) 0.134(6) 0.147(6) -0.005(5) 0.003(4) 0.070(4) S1 0.069(4) 0.081(5) 0.061(4) 0.000(4) -0.005(3) 0.032(4) S2 0.125(6) 0.098(5) 0.110(5) 0.005(4) -0.001(4) 0.046(5) S3 0.081(5) 0.075(5) 0.078(4) -0.004(4) 0.004(4) 0.038(4) S4 0.096(5) 0.100(5) 0.123(5) 0.003(4) 0.014(4) 0.054(4) Fe1 0.060(2) 0.039(2) 0.051(2) 0.0103(16) 0.0132(17) 0.0299(18) Fe2 0.097(3) 0.097(3) 0.068(4) 0.000 0.000 0.0486(15) _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 N1 C1 1.3900 . ? N1 C5 1.3900 . ? N1 Fe1 1.981(8) . ? C1 C2 1.3900 . ? C1 C6 1.446(19) . ? C2 C3 1.3900 . ? C2 H2 0.9500 . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 N2 1.284(19) . ? C6 H6 0.9500 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C7 N2 1.425(16) . ? C8 C9 1.3900 . ? C8 H8 0.9500 . ? C9 C10 1.3900 . ? C9 S1 1.835(11) . ? C10 C11 1.3900 . ? C10 C13 1.6349 . ? C11 C12 1.3900 . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C14 S2 1.830(12) . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 N3 1.339(14) . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 N3 1.43(2) . ? C19 C20 1.49(2) . ? C19 H19 0.9500 . ? C20 N4 1.3900 . ? C20 C24 1.3900 . ? N4 C21 1.3900 . ? N4 Fe2 2.084(10) . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 N5 1.275(18) . ? C25 C26 1.278(19) . ? C25 C30 1.66(2) . ? C26 C27 1.31(2) . ? C26 H26 0.9500 . ? C27 C28 1.37(2) . ? C27 H27 0.9500 . ? C28 C29 1.35(2) . ? C28 H28 0.9500 . ? C29 N5 1.59(2) . ? C29 H29 0.9500 . ? C30 N6 1.153(19) . ? C30 H30 0.9500 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C31 N6 1.470(14) . ? C32 C33 1.3900 . ? C32 H32 0.9500 . ? C33 C34 1.3900 . ? C33 S3 1.777(9) . ? C34 C35 1.3900 . ? C34 C46 1.455(17) 3_565 ? C35 C36 1.3900 . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 N7 1.415(19) . ? C37 C38 1.429(19) . ? C37 H37 0.9500 . ? C38 C39 1.45(2) . ? C38 H38 0.9500 . ? C39 C40 1.45(3) . ? C39 H39 0.9500 . ? C40 C41 1.52(2) . ? C40 H40 0.9500 . ? C41 N7 1.266(18) . ? C41 C42 1.47(2) . ? C42 N8 1.287(16) . ? C42 H42 0.9500 . ? C43 C44 1.224(18) . ? C43 C48 1.34(2) . ? C43 N8 1.419(17) . ? C44 C45 1.53(2) . ? C44 H44 0.9500 . ? C45 C46 1.466(19) . ? C45 S4 1.762(18) . ? C46 C47 1.38(2) . ? C46 C34 1.45(2) 2_665 ? C47 C48 1.36(2) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? S5 F3 1.424(8) . ? S5 F3 1.424(8) 2_665 ? S5 F3 1.424(8) 3_565 ? S5 F2 1.427(9) . ? S5 F3C 1.429(7) 2_665 ? S5 F3C 1.429(7) 3_565 ? S5 F3C 1.429(7) . ? S5 F1 1.433(9) . ? S5 F3A 1.448(10) 2_665 ? S5 F3A 1.448(10) . ? S5 F3A 1.448(10) 3_565 ? S5 F3B 1.467(9) 3_565 ? N2 Fe1 2.063(15) . ? N3 Fe2 2.008(13) . ? N5 Fe1 1.976(15) . ? N6 Fe1 2.106(14) . ? N7 Fe1 1.994(12) . ? N8 Fe1 2.080(14) . ? O1 S1 1.432(15) . ? O2 S1 1.392(15) . ? O3 S1 1.502(14) . ? O4 S2 1.270(16) . ? O5 S2 1.368(16) . ? O6 S2 1.583(15) . ? O7 S3 1.366(16) . ? O8 S3 1.463(17) . ? O9 S3 1.538(17) . ? O10 S4 1.468(17) . ? O11 S4 1.595(16) . ? O12 S4 1.382(17) . ? Fe2 N3 2.008(13) 3_565 ? Fe2 N3 2.008(13) 2_665 ? Fe2 N4 2.08(2) 3_565 ? Fe2 N4 2.084(18) 2_665 ? 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 N1 C5 120.0 . . ? C1 N1 Fe1 112.3(6) . . ? C5 N1 Fe1 127.7(6) . . ? C2 C1 N1 120.0 . . ? C2 C1 C6 120.6(12) . . ? N1 C1 C6 118.6(12) . . ? C1 C2 C3 120.0 . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 120.0 . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 N1 120.0 . . ? C4 C5 H5 120.0 . . ? N1 C5 H5 120.0 . . ? N2 C6 C1 108.9(17) . . ? N2 C6 H6 125.5 . . ? C1 C6 H6 125.5 . . ? C8 C7 C12 120.0 . . ? C8 C7 N2 124.5(12) . . ? C12 C7 N2 114.7(12) . . ? C7 C8 C9 120.0 . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C10 C9 C8 120.0 . . ? C10 C9 S1 122.2(9) . . ? C8 C9 S1 115.8(9) . . ? C9 C10 C11 120.0 . . ? C9 C10 C13 121.87 . . ? C11 C10 C13 118.06 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 C7 120.0 . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C14 C13 C18 120.0 . . ? C14 C13 C10 114.96 . . ? C18 C13 C10 124.76 . . ? C15 C14 C13 120.0 . . ? C15 C14 S2 112.9(9) . . ? C13 C14 S2 127.0(9) . . ? C14 C15 C16 120.0 . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? N3 C16 C17 119.2(11) . . ? N3 C16 C15 120.5(11) . . ? C17 C16 C15 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18 120.0 . . ? C13 C18 H18 120.0 . . ? N3 C19 C20 113.1(18) . . ? N3 C19 H19 123.4 . . ? C20 C19 H19 123.4 . . ? N4 C20 C24 120.0 . . ? N4 C20 C19 118.9(14) . . ? C24 C20 C19 121.0(14) . . ? C20 N4 C21 120.0 . . ? C20 N4 Fe2 109.9(8) . . ? C21 N4 Fe2 130.0(8) . . ? N4 C21 C22 120.0 . . ? N4 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C23 C22 C21 120.0 . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 120.0 . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C20 120.0 . . ? C23 C24 H24 120.0 . . ? C20 C24 H24 120.0 . . ? N5 C25 C26 128.0(19) . . ? N5 C25 C30 105.7(18) . . ? C26 C25 C30 126(2) . . ? C25 C26 C27 123(2) . . ? C25 C26 H26 118.7 . . ? C27 C26 H26 118.7 . . ? C26 C27 C28 121(2) . . ? C26 C27 H27 119.6 . . ? C28 C27 H27 119.6 . . ? C29 C28 C27 118(2) . . ? C29 C28 H28 121.0 . . ? C27 C28 H28 121.0 . . ? C28 C29 N5 119(2) . . ? C28 C29 H29 120.5 . . ? N5 C29 H29 120.5 . . ? N6 C30 C25 114(2) . . ? N6 C30 H30 123.0 . . ? C25 C30 H30 123.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 N6 119.8(9) . . ? C36 C31 N6 119.7(9) . . ? C31 C32 C33 120.0 . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C34 C33 C32 120.0 . . ? C34 C33 S3 125.7(7) . . ? C32 C33 S3 114.3(7) . . ? C35 C34 C33 120.0 . . ? C35 C34 C46 119.0(10) . 3_565 ? C33 C34 C46 120.8(10) . 3_565 ? C34 C35 C36 120.0 . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.0 . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? N7 C37 C38 114.3(16) . . ? N7 C37 H37 122.9 . . ? C38 C37 H37 122.9 . . ? C37 C38 C39 123.5(18) . . ? C37 C38 H38 118.3 . . ? C39 C38 H38 118.3 . . ? C38 C39 C40 121(2) . . ? C38 C39 H39 119.5 . . ? C40 C39 H39 119.5 . . ? C39 C40 C41 110(2) . . ? C39 C40 H40 125.2 . . ? C41 C40 H40 125.2 . . ? N7 C41 C42 113.7(17) . . ? N7 C41 C40 127.7(19) . . ? C42 C41 C40 118.5(19) . . ? N8 C42 C41 121.5(17) . . ? N8 C42 H42 119.3 . . ? C41 C42 H42 119.3 . . ? C44 C43 C48 127(2) . . ? C44 C43 N8 110.6(17) . . ? C48 C43 N8 122.4(18) . . ? C43 C44 C45 120.0(18) . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C46 C45 C44 110.5(15) . . ? C46 C45 S4 129.5(13) . . ? C44 C45 S4 119.6(14) . . ? C47 C46 C34 118.2(16) . 2_665 ? C47 C46 C45 123.5(18) . . ? C34 C46 C45 117.7(14) 2_665 . ? C48 C47 C46 116(2) . . ? C48 C47 H47 121.9 . . ? C46 C47 H47 121.9 . . ? C43 C48 C47 121(2) . . ? C43 C48 H48 119.3 . . ? C47 C48 H48 119.3 . . ? F3 S5 F3 120.000(10) . 2_665 ? F3 S5 F3 120.00(3) . 3_565 ? F3 S5 F3 120.000(14) 2_665 3_565 ? F3 S5 F2 90.0(5) . . ? F3 S5 F2 90.0(5) 2_665 . ? F3 S5 F2 90.0(5) 3_565 . ? F3 S5 F3C 89.8(8) 2_665 2_665 ? F3 S5 F3C 150.2(8) 3_565 2_665 ? F2 S5 F3C 90.1(5) . 2_665 ? F3 S5 F3C 150.2(8) . 3_565 ? F3 S5 F3C 89.8(8) 3_565 3_565 ? F2 S5 F3C 90.1(5) . 3_565 ? F3C S5 F3C 119.999(14) 2_665 3_565 ? F3 S5 F3C 89.8(8) . . ? F3 S5 F3C 150.2(7) 2_665 . ? F2 S5 F3C 90.1(5) . . ? F3C S5 F3C 120.000(19) 2_665 . ? F3C S5 F3C 119.999(12) 3_565 . ? F3 S5 F1 90.0(5) . . ? F3 S5 F1 90.0(5) 2_665 . ? F3 S5 F1 90.0(5) 3_565 . ? F2 S5 F1 180.000(2) . . ? F3C S5 F1 89.9(5) 2_665 . ? F3C S5 F1 89.9(5) 3_565 . ? F3C S5 F1 89.9(5) . . ? F3 S5 F3A 75.2(5) . 2_665 ? F3 S5 F3A 164.7(5) 3_565 2_665 ? F2 S5 F3A 88.0(8) . 2_665 ? F3C S5 F3A 45.0(5) 2_665 2_665 ? F3C S5 F3A 75.0(5) 3_565 2_665 ? F3C S5 F3A 164.9(5) . 2_665 ? F1 S5 F3A 92.0(8) . 2_665 ? F3 S5 F3A 164.7(5) 2_665 . ? F3 S5 F3A 75.2(5) 3_565 . ? F2 S5 F3A 88.0(8) . . ? F3C S5 F3A 75.0(5) 2_665 . ? F3C S5 F3A 164.9(5) 3_565 . ? F3C S5 F3A 45.0(5) . . ? F1 S5 F3A 92.0(8) . . ? F3A S5 F3A 119.88(10) 2_665 . ? F3 S5 F3A 164.7(5) . 3_565 ? F3 S5 F3A 75.2(5) 2_665 3_565 ? F2 S5 F3A 88.0(8) . 3_565 ? F3C S5 F3A 164.9(5) 2_665 3_565 ? F3C S5 F3A 45.0(5) 3_565 3_565 ? F3C S5 F3A 75.0(5) . 3_565 ? F1 S5 F3A 92.0(8) . 3_565 ? F3A S5 F3A 119.88(9) 2_665 3_565 ? F3A S5 F3A 119.88(10) . 3_565 ? F3 S5 F3B 140(5) 2_665 3_565 ? F3 S5 F3B 100(5) 3_565 3_565 ? F2 S5 F3B 87.1(7) . 3_565 ? F3C S5 F3B 50(5) 2_665 3_565 ? F3C S5 F3B 170(5) 3_565 3_565 ? F3C S5 F3B 70(5) . 3_565 ? F1 S5 F3B 92.9(7) . 3_565 ? F3A S5 F3B 95(5) 2_665 3_565 ? F3A S5 F3B 144(5) 3_565 3_565 ? C6 N2 C7 121.2(15) . . ? C6 N2 Fe1 118.0(14) . . ? C7 N2 Fe1 118.1(11) . . ? C16 N3 C19 111.1(13) . . ? C16 N3 Fe2 135.0(10) . . ? C19 N3 Fe2 113.8(12) . . ? C25 N5 C29 111.2(16) . . ? C25 N5 Fe1 124.9(15) . . ? C29 N5 Fe1 123.6(14) . . ? C30 N6 C31 117.3(17) . . ? C30 N6 Fe1 120.0(15) . . ? C31 N6 Fe1 122.6(10) . . ? C41 N7 C37 123.7(15) . . ? C41 N7 Fe1 115.2(13) . . ? C37 N7 Fe1 120.2(11) . . ? C42 N8 C43 118.2(14) . . ? C42 N8 Fe1 107.4(12) . . ? C43 N8 Fe1 134.4(10) . . ? O2 S1 O1 117.9(9) . . ? O2 S1 O3 111.2(9) . . ? O1 S1 O3 112.1(9) . . ? O2 S1 C9 110.1(8) . . ? O1 S1 C9 103.6(8) . . ? O3 S1 C9 100.3(7) . . ? O4 S2 O5 115.1(13) . . ? O4 S2 O6 116.1(11) . . ? O5 S2 O6 108.0(10) . . ? O4 S2 C14 105.2(10) . . ? O5 S2 C14 102.5(9) . . ? O6 S2 C14 108.9(8) . . ? O7 S3 O8 119.2(11) . . ? O7 S3 O9 114.6(10) . . ? O8 S3 O9 112.5(10) . . ? O7 S3 C33 105.2(8) . . ? O8 S3 C33 107.3(8) . . ? O9 S3 C33 94.4(7) . . ? O12 S4 O10 107.4(11) . . ? O12 S4 O11 111.3(10) . . ? O10 S4 O11 112.7(10) . . ? O12 S4 C45 111.4(10) . . ? O10 S4 C45 111.6(9) . . ? O11 S4 C45 102.4(8) . . ? N5 Fe1 N1 98.3(6) . . ? N5 Fe1 N7 95.8(6) . . ? N1 Fe1 N7 93.9(5) . . ? N5 Fe1 N2 92.6(6) . . ? N1 Fe1 N2 78.5(6) . . ? N7 Fe1 N2 169.5(6) . . ? N5 Fe1 N8 171.5(6) . . ? N1 Fe1 N8 89.9(5) . . ? N7 Fe1 N8 81.1(6) . . ? N2 Fe1 N8 91.5(6) . . ? N5 Fe1 N6 75.0(6) . . ? N1 Fe1 N6 173.3(5) . . ? N7 Fe1 N6 87.7(5) . . ? N2 Fe1 N6 100.7(6) . . ? N8 Fe1 N6 96.9(5) . . ? N3 Fe2 N3 95.1(5) 3_565 . ? N3 Fe2 N3 95.1(5) 3_565 2_665 ? N3 Fe2 N3 95.1(5) . 2_665 ? N3 Fe2 N4 88.8(4) 3_565 . ? N3 Fe2 N4 83.7(5) . . ? N3 Fe2 N4 176.0(5) 2_665 . ? N3 Fe2 N4 83.7(9) 3_565 3_565 ? N3 Fe2 N4 176.0(9) . 3_565 ? N3 Fe2 N4 88.8(9) 2_665 3_565 ? N4 Fe2 N4 92.5(9) . 3_565 ? N3 Fe2 N4 176.0(8) 3_565 2_665 ? N3 Fe2 N4 88.8(7) . 2_665 ? N3 Fe2 N4 83.7(10) 2_665 2_665 ? N4 Fe2 N4 92.5(9) . 2_665 ? N4 Fe2 N4 92.5(10) 3_565 2_665 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 N1 C1 C2 0.0 . . . . ? Fe1 N1 C1 C2 -178.1(6) . . . . ? C5 N1 C1 C6 169.8(11) . . . . ? Fe1 N1 C1 C6 -8.3(11) . . . . ? N1 C1 C2 C3 0.0 . . . . ? C6 C1 C2 C3 -169.6(11) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 N1 0.0 . . . . ? C1 N1 C5 C4 0.0 . . . . ? Fe1 N1 C5 C4 177.8(7) . . . . ? C2 C1 C6 N2 -171.2(11) . . . . ? N1 C1 C6 N2 19.1(18) . . . . ? C12 C7 C8 C9 0.0 . . . . ? N2 C7 C8 C9 -169.4(13) . . . . ? C7 C8 C9 C10 0.0 . . . . ? C7 C8 C9 S1 -164.1(8) . . . . ? C8 C9 C10 C11 0.0 . . . . ? S1 C9 C10 C11 163.1(9) . . . . ? C8 C9 C10 C13 -174.96 . . . . ? S1 C9 C10 C13 -11.9(11) . . . . ? C9 C10 C11 C12 0.0 . . . . ? C13 C10 C11 C12 175.27 . . . . ? C10 C11 C12 C7 0.0 . . . . ? C8 C7 C12 C11 0.0 . . . . ? N2 C7 C12 C11 170.4(11) . . . . ? C9 C10 C13 C14 -94.34 . . . . ? C11 C10 C13 C14 90.59 . . . . ? C9 C10 C13 C18 79.00 . . . . ? C11 C10 C13 C18 -96.07 . . . . ? C18 C13 C14 C15 0.0 . . . . ? C10 C13 C14 C15 173.89 . . . . ? C18 C13 C14 S2 176.0(10) . . . . ? C10 C13 C14 S2 -10.0(10) . . . . ? C13 C14 C15 C16 0.0 . . . . ? S2 C14 C15 C16 -176.6(9) . . . . ? C14 C15 C16 N3 174.3(12) . . . . ? C14 C15 C16 C17 0.0 . . . . ? N3 C16 C17 C18 -174.4(12) . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 C17 0.0 . . . . ? C10 C13 C18 C17 -173.21 . . . . ? N3 C19 C20 N4 8.4(18) . . . . ? N3 C19 C20 C24 -175.6(10) . . . . ? C24 C20 N4 C21 0.0 . . . . ? C19 C20 N4 C21 176.0(12) . . . . ? C24 C20 N4 Fe2 179.4(7) . . . . ? C19 C20 N4 Fe2 -4.6(11) . . . . ? C20 N4 C21 C22 0.0 . . . . ? Fe2 N4 C21 C22 -179.3(8) . . . . ? N4 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C20 0.0 . . . . ? N4 C20 C24 C23 0.0 . . . . ? C19 C20 C24 C23 -176.0(12) . . . . ? N5 C25 C26 C27 5(3) . . . . ? C30 C25 C26 C27 -174.2(16) . . . . ? C25 C26 C27 C28 -8(3) . . . . ? C26 C27 C28 C29 5(3) . . . . ? C27 C28 C29 N5 0(3) . . . . ? N5 C25 C30 N6 -5(2) . . . . ? C26 C25 C30 N6 174.5(17) . . . . ? C36 C31 C32 C33 0.0 . . . . ? N6 C31 C32 C33 -172.3(11) . . . . ? C31 C32 C33 C34 0.0 . . . . ? C31 C32 C33 S3 -179.9(7) . . . . ? C32 C33 C34 C35 0.0 . . . . ? S3 C33 C34 C35 179.9(8) . . . . ? C32 C33 C34 C46 175.6(12) . . . 3_565 ? S3 C33 C34 C46 -4.5(12) . . . 3_565 ? C33 C34 C35 C36 0.0 . . . . ? C46 C34 C35 C36 -175.6(12) 3_565 . . . ? C34 C35 C36 C31 0.0 . . . . ? C32 C31 C36 C35 0.0 . . . . ? N6 C31 C36 C35 172.4(11) . . . . ? N7 C37 C38 C39 -3(2) . . . . ? C37 C38 C39 C40 -1(3) . . . . ? C38 C39 C40 C41 5(3) . . . . ? C39 C40 C41 N7 -5(3) . . . . ? C39 C40 C41 C42 179.1(16) . . . . ? N7 C41 C42 N8 0(2) . . . . ? C40 C41 C42 N8 176.4(16) . . . . ? C48 C43 C44 C45 -2(3) . . . . ? N8 C43 C44 C45 176.6(12) . . . . ? C43 C44 C45 C46 6(2) . . . . ? C43 C44 C45 S4 -180.0(12) . . . . ? C44 C45 C46 C47 -12(2) . . . . ? S4 C45 C46 C47 174.6(14) . . . . ? C44 C45 C46 C34 176(2) . . . 2_665 ? S4 C45 C46 C34 3(3) . . . 2_665 ? C34 C46 C47 C48 -175(2) 2_665 . . . ? C45 C46 C47 C48 14(3) . . . . ? C44 C43 C48 C47 3(3) . . . . ? N8 C43 C48 C47 -175.4(16) . . . . ? C46 C47 C48 C43 -9(3) . . . . ? C1 C6 N2 C7 177.9(12) . . . . ? C1 C6 N2 Fe1 -20.9(19) . . . . ? C8 C7 N2 C6 99.0(17) . . . . ? C12 C7 N2 C6 -71.0(17) . . . . ? C8 C7 N2 Fe1 -62.3(13) . . . . ? C12 C7 N2 Fe1 127.8(8) . . . . ? C17 C16 N3 C19 -72.4(13) . . . . ? C15 C16 N3 C19 113.3(12) . . . . ? C17 C16 N3 Fe2 112.7(12) . . . . ? C15 C16 N3 Fe2 -61.7(15) . . . . ? C20 C19 N3 C16 175.9(12) . . . . ? C20 C19 N3 Fe2 -7.9(17) . . . . ? C26 C25 N5 C29 0(3) . . . . ? C30 C25 N5 C29 179.8(12) . . . . ? C26 C25 N5 Fe1 -172.7(13) . . . . ? C30 C25 N5 Fe1 6.7(18) . . . . ? C28 C29 N5 C25 -3(2) . . . . ? C28 C29 N5 Fe1 170.3(14) . . . . ? C25 C30 N6 C31 178.9(11) . . . . ? C25 C30 N6 Fe1 1(2) . . . . ? C32 C31 N6 C30 117.8(15) . . . . ? C36 C31 N6 C30 -54.6(17) . . . . ? C32 C31 N6 Fe1 -64.9(11) . . . . ? C36 C31 N6 Fe1 122.7(8) . . . . ? C42 C41 N7 C37 177.3(14) . . . . ? C40 C41 N7 C37 1(3) . . . . ? C42 C41 N7 Fe1 8(2) . . . . ? C40 C41 N7 Fe1 -167.7(16) . . . . ? C38 C37 N7 C41 3(2) . . . . ? C38 C37 N7 Fe1 171.4(11) . . . . ? C41 C42 N8 C43 174.7(15) . . . . ? C41 C42 N8 Fe1 -7.6(18) . . . . ? C44 C43 N8 C42 112.4(16) . . . . ? C48 C43 N8 C42 -69(2) . . . . ? C44 C43 N8 Fe1 -64.6(19) . . . . ? C48 C43 N8 Fe1 114.4(17) . . . . ? C10 C9 S1 O2 -59.8(10) . . . . ? C8 C9 S1 O2 103.9(9) . . . . ? C10 C9 S1 O1 173.3(8) . . . . ? C8 C9 S1 O1 -22.9(9) . . . . ? C10 C9 S1 O3 57.4(9) . . . . ? C8 C9 S1 O3 -138.9(8) . . . . ? C15 C14 S2 O4 -128.9(10) . . . . ? C13 C14 S2 O4 54.9(12) . . . . ? C15 C14 S2 O5 110.5(10) . . . . ? C13 C14 S2 O5 -65.8(11) . . . . ? C15 C14 S2 O6 -3.8(10) . . . . ? C13 C14 S2 O6 180.0(8) . . . . ? C34 C33 S3 O7 178.5(9) . . . . ? C32 C33 S3 O7 -1.6(10) . . . . ? C34 C33 S3 O8 50.7(10) . . . . ? C32 C33 S3 O8 -129.4(9) . . . . ? C34 C33 S3 O9 -64.5(9) . . . . ? C32 C33 S3 O9 115.4(8) . . . . ? C46 C45 S4 O12 41.4(18) . . . . ? C44 C45 S4 O12 -131.0(13) . . . . ? C46 C45 S4 O10 161.4(14) . . . . ? C44 C45 S4 O10 -11.0(15) . . . . ? C46 C45 S4 O11 -77.7(16) . . . . ? C44 C45 S4 O11 109.9(13) . . . . ? C25 N5 Fe1 N1 175.6(14) . . . . ? C29 N5 Fe1 N1 3.4(13) . . . . ? C25 N5 Fe1 N7 80.9(14) . . . . ? C29 N5 Fe1 N7 -91.4(13) . . . . ? C25 N5 Fe1 N2 -105.6(14) . . . . ? C29 N5 Fe1 N2 82.2(13) . . . . ? C25 N5 Fe1 N6 -5.2(13) . . . . ? C29 N5 Fe1 N6 -177.4(13) . . . . ? C1 N1 Fe1 N5 88.8(6) . . . . ? C5 N1 Fe1 N5 -89.1(7) . . . . ? C1 N1 Fe1 N7 -174.8(6) . . . . ? C5 N1 Fe1 N7 7.3(7) . . . . ? C1 N1 Fe1 N2 -2.2(5) . . . . ? C5 N1 Fe1 N2 179.9(7) . . . . ? C1 N1 Fe1 N8 -93.8(6) . . . . ? C5 N1 Fe1 N8 88.3(7) . . . . ? C41 N7 Fe1 N5 178.4(13) . . . . ? C37 N7 Fe1 N5 8.8(13) . . . . ? C41 N7 Fe1 N1 79.6(13) . . . . ? C37 N7 Fe1 N1 -90.0(12) . . . . ? C41 N7 Fe1 N2 36(4) . . . . ? C37 N7 Fe1 N2 -133(3) . . . . ? C41 N7 Fe1 N8 -9.6(13) . . . . ? C37 N7 Fe1 N8 -179.2(12) . . . . ? C41 N7 Fe1 N6 -107.0(13) . . . . ? C37 N7 Fe1 N6 83.5(12) . . . . ? C6 N2 Fe1 N1 14.1(13) . . . . ? C7 N2 Fe1 N1 175.9(12) . . . . ? C6 N2 Fe1 N7 58(4) . . . . ? C7 N2 Fe1 N7 -140(3) . . . . ? C6 N2 Fe1 N8 103.6(14) . . . . ? C7 N2 Fe1 N8 -94.5(11) . . . . ? C6 N2 Fe1 N6 -159.1(14) . . . . ? C7 N2 Fe1 N6 2.7(12) . . . . ? C42 N8 Fe1 N1 -85.2(11) . . . . ? C43 N8 Fe1 N1 92.0(15) . . . . ? C42 N8 Fe1 N7 8.8(10) . . . . ? C43 N8 Fe1 N7 -174.0(16) . . . . ? C42 N8 Fe1 N2 -163.7(11) . . . . ? C43 N8 Fe1 N2 13.5(16) . . . . ? C42 N8 Fe1 N6 95.3(11) . . . . ? C43 N8 Fe1 N6 -87.5(15) . . . . ? C30 N6 Fe1 N5 1.3(15) . . . . ? C31 N6 Fe1 N5 -175.9(11) . . . . ? C30 N6 Fe1 N7 -95.3(15) . . . . ? C31 N6 Fe1 N7 87.5(10) . . . . ? C30 N6 Fe1 N2 91.1(15) . . . . ? C31 N6 Fe1 N2 -86.1(10) . . . . ? C30 N6 Fe1 N8 -176.0(15) . . . . ? C31 N6 Fe1 N8 6.7(10) . . . . ? C16 N3 Fe2 N3 -92.4(11) . . . 3_565 ? C19 N3 Fe2 N3 92.7(13) . . . 3_565 ? C16 N3 Fe2 N3 3.2(14) . . . 2_665 ? C19 N3 Fe2 N3 -171.7(11) . . . 2_665 ? C16 N3 Fe2 N4 179.4(14) . . . . ? C19 N3 Fe2 N4 4.5(11) . . . . ? C16 N3 Fe2 N4 86.8(16) . . . 2_665 ? C19 N3 Fe2 N4 -88.1(14) . . . 2_665 ? C20 N4 Fe2 N3 -95.2(6) . . . 3_565 ? C21 N4 Fe2 N3 84.1(8) . . . 3_565 ? C20 N4 Fe2 N3 0.0(6) . . . . ? C21 N4 Fe2 N3 179.3(7) . . . . ? C20 N4 Fe2 N4 -178.9(10) . . . 3_565 ? C21 N4 Fe2 N4 0.5(11) . . . 3_565 ? C20 N4 Fe2 N4 88.5(10) . . . 2_665 ? C21 N4 Fe2 N4 -92.2(4) . . . 2_665 ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 15.03 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.063 _refine_diff_density_min -0.596 _refine_diff_density_rms 0.096