# Supplementary Material (ESI) for Chemical Science # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Chemical Science' _journal_coden_Cambridge 1475 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Nitschke, Jonathan' _publ_contact_author_email jrn34@cam.ac.uk _publ_section_title ; Selective Anion Binding by a "Chameleon" Capsule with a Dynamically Reconfigurable Exterior ; loop_ _publ_author_name Y.Hristova M.Smulders J.Clegg B.Breiner J.Nitschke data_empty _database_code_depnum_ccdc_archive 'CCDC 782794' #TrackingRef 'combined.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C144 H108 Fe4 N24, 2(C2 H3 N), 8(C2 N O4 S2 F6)' _chemical_formula_sum 'C254 H114 F24 Fe4 N34 O32 S16' _chemical_formula_weight 5346.15 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' Fe Fe 0.3463 0.8444 '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' F F 0.0171 0.0103 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 35.2292(14) _cell_length_b 20.7057(7) _cell_length_c 34.2007(10) _cell_angle_alpha 90.00 _cell_angle_beta 104.740(2) _cell_angle_gamma 90.00 _cell_volume 24126.5(14) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 116234 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 18.85 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10832 _exptl_absorpt_coefficient_mu 0.471 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.631 _exptl_absorpt_correction_T_max 1.145 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; The crystals employed in these studies were small and poor diffractors and rapidly suffered solvent loss. Despite rapid handling times and a low temperature collection no reflection data were observed at better than 1.2 resolution. In addition the crystals appeared to decay further during data collection resulting in lower than ideal completeness and redundancy. Due to the low quality of the data, only the iron atoms were refined anisotropically. Carbon-bound hydrogen atoms were included in idealised positions and refined using a riding model. A number of rigid body restraints were required on the phenyl rings of the systems to facilitate realistic modelling. Nevertheless, the quality of the data is more than sufficient for establishing the connectivity of the structure. The anions within the lattice were significantly disordered and despite numerous attempts at modelling, including with multiple rigid bodies no satisfactory model for the electron-density associated with them could be found. Therefore the SQUEEZE function of PLATON (SPEK, 2003) was employed to remove the contribution of the electron density associated with the anions from the model, which resulted in far more satisfactory residuals. ; 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 -0.005 0.007 -0.009 10326 5570 ' ' 1 -0.001 0.001 -0.006 14261 4047 ' ' _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 15280 _diffrn_reflns_av_R_equivalents 0.0969 _diffrn_reflns_av_sigmaI/netI 0.1189 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 18.83 _reflns_number_total 10563 _reflns_number_gt 6332 _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 10563 _refine_ls_number_parameters 533 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1441 _refine_ls_R_factor_gt 0.1134 _refine_ls_wR_factor_ref 0.3177 _refine_ls_wR_factor_gt 0.2964 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.069 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.38095(5) 0.72285(8) 0.56390(6) 0.0227(6) Uani 1 1 d . . . Fe2 Fe 0.30673(6) 0.39572(9) 0.36438(6) 0.0280(7) Uani 1 1 d . . . Fe3 Fe 0.19562(6) 0.39996(9) 0.58915(6) 0.0248(6) Uani 1 1 d . . . Fe4 Fe 0.12619(6) 0.72723(9) 0.38951(6) 0.0298(7) Uani 1 1 d . . . N101 N 0.3403(3) 0.3210(4) 0.3853(3) 0.024(3) Uiso 1 1 d . . . N102 N 0.3423(3) 0.4388(5) 0.4112(3) 0.028(3) Uiso 1 1 d . . . N103 N 0.3804(3) 0.6822(5) 0.5112(3) 0.025(3) Uiso 1 1 d . . . N104 N 0.4015(3) 0.7946(5) 0.5361(3) 0.027(3) Uiso 1 1 d . . . C101 C 0.3419(3) 0.2574(4) 0.3691(3) 0.031(4) Uiso 1 1 d G . . C102 C 0.3652(3) 0.2446(4) 0.3427(3) 0.069(6) Uiso 1 1 d G . . H10A H 0.3815 0.2775 0.3364 0.082 Uiso 1 1 calc R . . C103 C 0.3646(3) 0.1836(5) 0.3255(3) 0.086(6) Uiso 1 1 d G . . H10B H 0.3805 0.1748 0.3075 0.103 Uiso 1 1 calc R . . C104 C 0.3408(3) 0.1354(4) 0.3348(3) 0.076(6) Uiso 1 1 d G . . H10C H 0.3405 0.0938 0.3231 0.091 Uiso 1 1 calc R . . C105 C 0.3176(3) 0.1483(4) 0.3612(3) 0.065(5) Uiso 1 1 d G . . H10D H 0.3013 0.1154 0.3675 0.078 Uiso 1 1 calc R . . C106 C 0.3181(3) 0.2092(5) 0.3783(3) 0.075(6) Uiso 1 1 d G . . H10E H 0.3023 0.2180 0.3964 0.090 Uiso 1 1 calc R . . C107 C 0.3625(4) 0.3314(6) 0.4220(4) 0.026(4) Uiso 1 1 d . . . H10F H 0.3778 0.2977 0.4370 0.031 Uiso 1 1 calc R . . C108 C 0.3628(4) 0.3978(6) 0.4392(4) 0.019(3) Uiso 1 1 d . . . C109 C 0.3864(5) 0.4124(7) 0.4762(4) 0.049(5) Uiso 1 1 d . . . H10G H 0.4023 0.3809 0.4929 0.059 Uiso 1 1 calc R . . C110 C 0.3857(5) 0.4762(7) 0.4878(5) 0.054(5) Uiso 1 1 d . . . H11A H 0.3957 0.4884 0.5153 0.065 Uiso 1 1 calc R . . C111 C 0.3695(4) 0.5236(7) 0.4576(4) 0.038(4) Uiso 1 1 d . . . C112 C 0.3450(4) 0.4980(6) 0.4193(4) 0.029(4) Uiso 1 1 d . . . H11B H 0.3306 0.5276 0.3999 0.035 Uiso 1 1 calc R . . C113 C 0.3720(4) 0.6170(6) 0.5008(4) 0.021(4) Uiso 1 1 d . . . H11C H 0.3643 0.5895 0.5197 0.026 Uiso 1 1 calc R . . C114 C 0.3745(4) 0.5921(6) 0.4649(4) 0.024(4) Uiso 1 1 d . . . C115 C 0.3851(4) 0.6317(6) 0.4366(4) 0.037(4) Uiso 1 1 d . . . H11D H 0.3855 0.6165 0.4104 0.044 Uiso 1 1 calc R . . C116 C 0.3949(4) 0.6922(7) 0.4484(5) 0.049(5) Uiso 1 1 d . . . H11E H 0.4022 0.7204 0.4297 0.059 Uiso 1 1 calc R . . C117 C 0.3951(4) 0.7164(6) 0.4859(4) 0.023(4) Uiso 1 1 d . . . C118 C 0.4064(4) 0.7856(6) 0.5028(4) 0.028(4) Uiso 1 1 d . . . H11F H 0.4162 0.8179 0.4882 0.034 Uiso 1 1 calc R . . C119 C 0.4084(3) 0.8602(4) 0.5489(3) 0.046(5) Uiso 1 1 d G . . C120 C 0.3776(2) 0.9033(5) 0.5463(3) 0.057(5) Uiso 1 1 d G . . H12A H 0.3514 0.8897 0.5350 0.068 Uiso 1 1 calc R . . C121 C 0.3852(3) 0.9662(5) 0.5603(3) 0.118(8) Uiso 1 1 d G . . H12B H 0.3642 0.9956 0.5586 0.141 Uiso 1 1 calc R . . C122 C 0.4237(4) 0.9860(4) 0.5769(3) 0.086(6) Uiso 1 1 d G . . H12C H 0.4289 1.0290 0.5864 0.103 Uiso 1 1 calc R . . C123 C 0.4545(3) 0.9429(5) 0.5794(3) 0.061(5) Uiso 1 1 d G . . H12D H 0.4807 0.9565 0.5907 0.073 Uiso 1 1 calc R . . C124 C 0.4469(3) 0.8800(4) 0.5654(3) 0.045(4) Uiso 1 1 d G . . H12E H 0.4679 0.8506 0.5672 0.054 Uiso 1 1 calc R . . N201 N 0.3361(4) 0.4372(5) 0.3271(3) 0.044(4) Uiso 1 1 d . . . N204 N 0.0755(3) 0.6935(4) 0.3681(3) 0.019(3) Uiso 1 1 d . . . C201 C 0.3720(3) 0.4062(4) 0.3219(3) 0.040(4) Uiso 1 1 d G . . C202 C 0.4061(3) 0.4058(4) 0.3532(2) 0.044(4) Uiso 1 1 d G . . H20A H 0.4056 0.4206 0.3793 0.053 Uiso 1 1 calc R . . C203 C 0.4411(3) 0.3836(5) 0.3462(3) 0.082(6) Uiso 1 1 d G . . H20B H 0.4644 0.3833 0.3675 0.098 Uiso 1 1 calc R . . C204 C 0.4420(3) 0.3620(5) 0.3079(4) 0.121(8) Uiso 1 1 d G . . H20C H 0.4658 0.3469 0.3032 0.146 Uiso 1 1 calc R . . C205 C 0.4079(4) 0.3625(5) 0.2767(3) 0.065(5) Uiso 1 1 d G . . H20D H 0.4084 0.3477 0.2506 0.078 Uiso 1 1 calc R . . C206 C 0.3729(3) 0.3846(4) 0.2837(2) 0.037(4) Uiso 1 1 d G . . H20E H 0.3496 0.3849 0.2623 0.045 Uiso 1 1 calc R . . C207 C 0.3267(4) 0.4882(7) 0.3108(4) 0.045(5) Uiso 1 1 d . . . H20F H 0.3411 0.5106 0.2951 0.054 Uiso 1 1 calc R . . N202 N 0.2733(2) 0.4742(3) 0.3446(2) 0.020(3) Uiso 1 1 d G . . C208 C 0.2889(2) 0.5117(4) 0.3187(3) 0.041(4) Uiso 1 1 d G . . C209 C 0.2709(3) 0.5695(4) 0.3037(2) 0.032(4) Uiso 1 1 d G . . H209 H 0.2815 0.5952 0.2860 0.039 Uiso 1 1 calc R . . C210 C 0.2373(2) 0.5898(3) 0.3145(2) 0.036(4) Uiso 1 1 d G . . H210 H 0.2250 0.6293 0.3042 0.044 Uiso 1 1 calc R . . C211 C 0.2218(2) 0.5523(4) 0.3404(2) 0.013(3) Uiso 1 1 d G . . C212 C 0.2398(2) 0.4945(4) 0.3554(2) 0.040(4) Uiso 1 1 d G . . H212 H 0.2291 0.4688 0.3731 0.048 Uiso 1 1 calc R . . N203 N 0.1420(2) 0.6449(3) 0.3658(2) 0.025(3) Uiso 1 1 d G . . C213 C 0.1790(2) 0.6254(4) 0.3628(3) 0.045(4) Uiso 1 1 d G . . H213 H 0.2011 0.6525 0.3727 0.054 Uiso 1 1 calc R . . C214 C 0.1835(2) 0.5662(4) 0.3455(3) 0.031(4) Uiso 1 1 d G . . C215 C 0.1512(3) 0.5265(3) 0.3310(2) 0.028(4) Uiso 1 1 d G . . H215 H 0.1543 0.4860 0.3191 0.033 Uiso 1 1 calc R . . C216 C 0.1143(2) 0.5460(4) 0.3339(3) 0.061(5) Uiso 1 1 d G . . H216 H 0.0922 0.5188 0.3240 0.073 Uiso 1 1 calc R . . C217 C 0.10969(19) 0.6052(4) 0.3513(2) 0.024(4) Uiso 1 1 d G . . C218 C 0.0737(4) 0.6385(6) 0.3497(4) 0.041(4) Uiso 1 1 d . . . H218 H 0.0492 0.6207 0.3356 0.049 Uiso 1 1 calc R . . C219 C 0.0384(3) 0.7226(4) 0.3676(3) 0.035(4) Uiso 1 1 d G . . C220 C 0.0146(3) 0.7457(5) 0.3315(2) 0.068(5) Uiso 1 1 d G . . H22A H 0.0219 0.7392 0.3068 0.081 Uiso 1 1 calc R . . C221 C -0.0199(3) 0.7784(5) 0.3314(3) 0.116(8) Uiso 1 1 d G . . H22B H -0.0362 0.7942 0.3067 0.140 Uiso 1 1 calc R . . C222 C -0.0305(3) 0.7880(5) 0.3674(4) 0.090(6) Uiso 1 1 d G . . H22C H -0.0541 0.8103 0.3673 0.108 Uiso 1 1 calc R . . C223 C -0.0067(3) 0.7649(5) 0.4035(3) 0.069(5) Uiso 1 1 d G . . H22D H -0.0140 0.7714 0.4281 0.083 Uiso 1 1 calc R . . C224 C 0.0278(3) 0.7322(4) 0.4036(2) 0.028(4) Uiso 1 1 d G . . H22E H 0.0441 0.7164 0.4283 0.034 Uiso 1 1 calc R . . N301 N 0.1297(3) 0.7774(5) 0.3383(3) 0.036(3) Uiso 1 1 d . . . N303 N 0.3280(3) 0.7575(4) 0.5424(3) 0.012(3) Uiso 1 1 d . . . N304 N 0.3798(3) 0.7699(4) 0.6139(3) 0.017(3) Uiso 1 1 d . . . C301 C 0.0992(3) 0.7821(5) 0.3032(2) 0.035(4) Uiso 1 1 d G . . C302 C 0.0899(3) 0.7295(4) 0.2772(3) 0.046(5) Uiso 1 1 d G . . H30A H 0.1030 0.6895 0.2843 0.056 Uiso 1 1 calc R . . C303 C 0.0614(3) 0.7356(4) 0.2409(3) 0.080(6) Uiso 1 1 d G . . H30B H 0.0550 0.6997 0.2231 0.096 Uiso 1 1 calc R . . C304 C 0.0422(3) 0.7942(5) 0.2305(3) 0.068(5) Uiso 1 1 d G . . H30C H 0.0227 0.7983 0.2057 0.081 Uiso 1 1 calc R . . C305 C 0.0515(3) 0.8467(4) 0.2565(3) 0.070(6) Uiso 1 1 d G . . H30D H 0.0384 0.8868 0.2495 0.085 Uiso 1 1 calc R . . C306 C 0.0800(3) 0.8407(4) 0.2928(3) 0.071(6) Uiso 1 1 d G . . H30E H 0.0864 0.8766 0.3106 0.086 Uiso 1 1 calc R . . C307 C 0.1644(4) 0.8039(5) 0.3419(4) 0.022(4) Uiso 1 1 d . . . H30F H 0.1709 0.8253 0.3200 0.026 Uiso 1 1 calc R . . C308 C 0.1906(3) 0.7988(4) 0.3791(2) 0.045(4) Uiso 1 1 d G . . C309 C 0.2258(3) 0.8330(4) 0.3888(3) 0.071(5) Uiso 1 1 d G . . H309 H 0.2327 0.8596 0.3691 0.086 Uiso 1 1 calc R . . C310 C 0.2507(2) 0.8282(4) 0.4273(3) 0.083(6) Uiso 1 1 d G . . H310 H 0.2747 0.8515 0.4340 0.100 Uiso 1 1 calc R . . C311 C 0.2406(2) 0.7892(5) 0.4562(2) 0.045(4) Uiso 1 1 d G . . C312 C 0.2055(2) 0.7550(3) 0.4465(2) 0.020(3) Uiso 1 1 d G . . H312 H 0.1986 0.7284 0.4662 0.024 Uiso 1 1 calc R . . N302 N 0.18050(19) 0.7598(3) 0.4080(2) 0.021(3) Uiso 1 1 d G . . C313 C 0.3028(5) 0.7588(7) 0.5097(5) 0.052(5) Uiso 1 1 d . . . H313 H 0.3096 0.7353 0.4886 0.062 Uiso 1 1 calc R . . C314 C 0.2667(4) 0.7887(6) 0.4988(4) 0.029(4) Uiso 1 1 d . . . C315 C 0.2582(4) 0.8279(6) 0.5259(4) 0.033(4) Uiso 1 1 d . . . H31E H 0.2360 0.8553 0.5178 0.039 Uiso 1 1 calc R . . C316 C 0.2814(4) 0.8308(6) 0.5673(4) 0.038(4) Uiso 1 1 d . . . H31F H 0.2739 0.8535 0.5883 0.045 Uiso 1 1 calc R . . C317 C 0.3163(4) 0.7958(6) 0.5724(4) 0.023(4) Uiso 1 1 d . . . C318 C 0.3477(5) 0.8047(7) 0.6099(4) 0.050(5) Uiso 1 1 d . . . H31H H 0.3449 0.8341 0.6303 0.060 Uiso 1 1 calc R . . C319 C 0.4099(3) 0.7773(5) 0.6485(2) 0.048(5) Uiso 1 1 d G . . C320 C 0.4279(3) 0.8365(4) 0.6596(3) 0.053(5) Uiso 1 1 d G . . H32A H 0.4211 0.8728 0.6422 0.064 Uiso 1 1 calc R . . C321 C 0.4560(3) 0.8428(3) 0.6963(3) 0.036(4) Uiso 1 1 d G . . H32B H 0.4683 0.8833 0.7039 0.044 Uiso 1 1 calc R . . C322 C 0.4660(3) 0.7897(5) 0.7217(2) 0.063(5) Uiso 1 1 d G . . H32C H 0.4852 0.7940 0.7467 0.075 Uiso 1 1 calc R . . C323 C 0.4480(3) 0.7305(4) 0.7105(3) 0.053(5) Uiso 1 1 d G . . H32D H 0.4548 0.6942 0.7279 0.063 Uiso 1 1 calc R . . C324 C 0.4199(3) 0.7242(4) 0.6739(3) 0.056(5) Uiso 1 1 d G . . H32E H 0.4076 0.6837 0.6663 0.068 Uiso 1 1 calc R . . N401 N 0.2698(3) 0.3453(5) 0.3226(3) 0.024(3) Uiso 1 1 d . . . N402 N 0.2711(3) 0.3606(4) 0.3958(3) 0.019(3) Uiso 1 1 d . . . N404 N 0.2325(3) 0.3569(5) 0.6335(3) 0.034(3) Uiso 1 1 d . . . C401 C 0.2696(3) 0.3387(6) 0.2776(3) 0.042(4) Uiso 1 1 d G . . C402 C 0.2901(3) 0.2851(5) 0.2695(4) 0.095(7) Uiso 1 1 d G . . H40A H 0.3000 0.2542 0.2902 0.113 Uiso 1 1 calc R . . C403 C 0.2962(4) 0.2767(6) 0.2312(4) 0.147(10) Uiso 1 1 d G . . H40B H 0.3102 0.2400 0.2257 0.177 Uiso 1 1 calc R . . C404 C 0.2817(4) 0.3218(7) 0.2011(3) 0.107(7) Uiso 1 1 d G . . H40C H 0.2859 0.3161 0.1749 0.128 Uiso 1 1 calc R . . C405 C 0.2612(4) 0.3754(6) 0.2092(3) 0.085(6) Uiso 1 1 d G . . H40D H 0.2514 0.4063 0.1885 0.102 Uiso 1 1 calc R . . C406 C 0.2552(4) 0.3839(5) 0.2474(4) 0.114(8) Uiso 1 1 d G . . H40E H 0.2412 0.4205 0.2530 0.137 Uiso 1 1 calc R . . C407 C 0.2437(5) 0.3183(6) 0.3338(4) 0.038(4) Uiso 1 1 d . . . H40F H 0.2236 0.2962 0.3148 0.046 Uiso 1 1 calc R . . C408 C 0.2430(4) 0.3197(6) 0.3771(4) 0.029(4) Uiso 1 1 d . . . C409 C 0.2189(5) 0.2884(7) 0.3963(5) 0.049(5) Uiso 1 1 d . . . H40G H 0.1986 0.2614 0.3812 0.059 Uiso 1 1 calc R . . C410 C 0.2234(4) 0.2949(6) 0.4356(5) 0.046(5) Uiso 1 1 d . . . H41A H 0.2071 0.2719 0.4491 0.055 Uiso 1 1 calc R . . C411 C 0.2518(4) 0.3354(6) 0.4562(4) 0.024(4) Uiso 1 1 d . . . C412 C 0.2758(4) 0.3680(6) 0.4383(4) 0.039(4) Uiso 1 1 d . . . H41C H 0.2957 0.3954 0.4537 0.047 Uiso 1 1 calc R . . N403 N 0.2317(2) 0.3668(3) 0.5590(2) 0.032(3) Uiso 1 1 d G . . C413 C 0.2270(2) 0.3663(4) 0.5174(2) 0.015(3) Uiso 1 1 d G . . H413 H 0.2031 0.3806 0.4998 0.018 Uiso 1 1 calc R . . C414 C 0.2574(3) 0.3450(4) 0.50146(18) 0.036(4) Uiso 1 1 d G . . C415 C 0.2924(2) 0.3241(4) 0.5271(3) 0.072(6) Uiso 1 1 d G . . H415 H 0.3132 0.3095 0.5163 0.086 Uiso 1 1 calc R . . C416 C 0.29714(19) 0.3245(4) 0.5687(3) 0.045(4) Uiso 1 1 d G . . H416 H 0.3211 0.3102 0.5863 0.054 Uiso 1 1 calc R . . C417 C 0.2668(2) 0.3458(4) 0.58466(17) 0.023(4) Uiso 1 1 d G . . C418 C 0.2654(4) 0.3377(6) 0.6230(4) 0.028(4) Uiso 1 1 d . . . H41H H 0.2868 0.3191 0.6424 0.033 Uiso 1 1 calc R . . C419 C 0.2310(3) 0.3536(5) 0.6734(3) 0.048(5) Uiso 1 1 d G . . C420 C 0.2074(3) 0.3071(4) 0.6848(3) 0.057(5) Uiso 1 1 d G . . H42A H 0.1928 0.2779 0.6653 0.069 Uiso 1 1 calc R . . C421 C 0.2053(3) 0.3034(5) 0.7248(4) 0.085(6) Uiso 1 1 d G . . H42B H 0.1892 0.2716 0.7326 0.102 Uiso 1 1 calc R . . C422 C 0.2267(4) 0.3462(6) 0.7533(3) 0.098(7) Uiso 1 1 d G . . H42C H 0.2253 0.3436 0.7806 0.118 Uiso 1 1 calc R . . C423 C 0.2503(3) 0.3927(5) 0.7419(3) 0.073(6) Uiso 1 1 d G . . H42D H 0.2649 0.4219 0.7614 0.088 Uiso 1 1 calc R . . C424 C 0.2524(3) 0.3964(5) 0.7019(4) 0.069(6) Uiso 1 1 d G . . H42E H 0.2685 0.4282 0.6941 0.083 Uiso 1 1 calc R . . N501 N 0.4348(4) 0.6815(5) 0.5843(3) 0.044(4) Uiso 1 1 d . . . N502 N 0.3664(3) 0.6403(4) 0.5880(3) 0.021(3) Uiso 1 1 d . . . N503 N 0.2287(3) 0.4786(5) 0.6064(3) 0.021(3) Uiso 1 1 d . . . N504 N 0.1649(3) 0.4382(5) 0.6226(3) 0.033(3) Uiso 1 1 d . . . C501 C 0.4711(2) 0.7116(4) 0.5841(3) 0.017(3) Uiso 1 1 d G . . C502 C 0.4929(3) 0.7474(4) 0.6165(2) 0.032(4) Uiso 1 1 d G . . H50A H 0.4834 0.7534 0.6399 0.038 Uiso 1 1 calc R . . C503 C 0.5285(3) 0.7745(4) 0.6146(3) 0.046(4) Uiso 1 1 d G . . H50B H 0.5433 0.7990 0.6367 0.055 Uiso 1 1 calc R . . C504 C 0.5423(2) 0.7658(4) 0.5803(3) 0.079(6) Uiso 1 1 d G . . H50C H 0.5666 0.7843 0.5791 0.095 Uiso 1 1 calc R . . C505 C 0.5205(3) 0.7300(5) 0.5480(3) 0.065(5) Uiso 1 1 d G . . H50D H 0.5300 0.7241 0.5245 0.077 Uiso 1 1 calc R . . C506 C 0.4849(3) 0.7029(4) 0.5498(2) 0.050(5) Uiso 1 1 d G . . H50E H 0.4700 0.6785 0.5277 0.060 Uiso 1 1 calc R . . C507 C 0.4320(4) 0.6262(6) 0.5955(4) 0.022(4) Uiso 1 1 d . . . H50F H 0.4550 0.6009 0.6043 0.027 Uiso 1 1 calc R . . C508 C 0.3951(3) 0.5986(5) 0.5959(3) 0.007(3) Uiso 1 1 d . . . C509 C 0.3896(4) 0.5366(6) 0.6082(4) 0.024(4) Uiso 1 1 d . . . H50G H 0.4114 0.5085 0.6172 0.029 Uiso 1 1 calc R . . C510 C 0.3518(4) 0.5152(7) 0.6074(4) 0.045(4) Uiso 1 1 d . . . H51A H 0.3458 0.4708 0.6095 0.055 Uiso 1 1 calc R . . C511 C 0.3228(4) 0.5653(5) 0.6032(4) 0.018(4) Uiso 1 1 d . . . C512 C 0.3305(4) 0.6259(6) 0.5915(4) 0.025(4) Uiso 1 1 d . . . H51B H 0.3104 0.6577 0.5859 0.031 Uiso 1 1 calc R . . C513 C 0.2604(5) 0.4979(7) 0.5995(4) 0.043(4) Uiso 1 1 d . . . H51C H 0.2694 0.4727 0.5804 0.051 Uiso 1 1 calc R . . C514 C 0.2839(4) 0.5496(6) 0.6152(4) 0.038(4) Uiso 1 1 d . . . C515 C 0.2688(5) 0.5855(7) 0.6415(4) 0.042(4) Uiso 1 1 d . . . H51D H 0.2825 0.6227 0.6539 0.051 Uiso 1 1 calc R . . C516 C 0.2346(4) 0.5680(6) 0.6498(4) 0.024(4) Uiso 1 1 d . . . H51E H 0.2241 0.5940 0.6674 0.029 Uiso 1 1 calc R . . C517 C 0.2165(4) 0.5177(6) 0.6345(4) 0.022(4) Uiso 1 1 d . . . C518 C 0.1829(4) 0.4928(6) 0.6413(4) 0.027(4) Uiso 1 1 d . . . H51F H 0.1714 0.5143 0.6600 0.033 Uiso 1 1 calc R . . C519 C 0.1272(3) 0.4224(4) 0.6285(3) 0.047(5) Uiso 1 1 d G . . C520 C 0.1252(3) 0.3941(5) 0.6648(3) 0.056(5) Uiso 1 1 d G . . H52A H 0.1483 0.3896 0.6862 0.067 Uiso 1 1 calc R . . C521 C 0.0894(4) 0.3724(4) 0.6699(3) 0.053(5) Uiso 1 1 d G . . H52B H 0.0881 0.3531 0.6947 0.064 Uiso 1 1 calc R . . C522 C 0.0556(3) 0.3790(5) 0.6386(4) 0.092(7) Uiso 1 1 d G . . H52C H 0.0311 0.3641 0.6421 0.111 Uiso 1 1 calc R . . C523 C 0.0575(3) 0.4073(5) 0.6023(3) 0.100(7) Uiso 1 1 d G . . H52D H 0.0344 0.4118 0.5810 0.121 Uiso 1 1 calc R . . C524 C 0.0933(4) 0.4290(4) 0.5973(2) 0.050(5) Uiso 1 1 d G . . H52E H 0.0947 0.4484 0.5725 0.060 Uiso 1 1 calc R . . N601 N 0.1098(3) 0.8042(5) 0.4151(3) 0.028(3) Uiso 1 1 d . . . N602 N 0.1261(3) 0.6836(5) 0.4408(3) 0.024(3) Uiso 1 1 d . . . N603 N 0.1595(3) 0.4424(5) 0.5418(3) 0.028(3) Uiso 1 1 d . . . N604 N 0.1577(3) 0.3275(5) 0.5703(3) 0.034(3) Uiso 1 1 d . . . C601 C 0.1026(3) 0.8677(3) 0.4026(3) 0.011(3) Uiso 1 1 d G . . C602 C 0.0660(3) 0.8864(5) 0.3792(3) 0.096(7) Uiso 1 1 d G . . H60A H 0.0459 0.8551 0.3706 0.115 Uiso 1 1 calc R . . C603 C 0.0587(3) 0.9508(5) 0.3685(3) 0.090(6) Uiso 1 1 d G . . H60B H 0.0336 0.9636 0.3525 0.108 Uiso 1 1 calc R . . C604 C 0.0881(4) 0.9966(4) 0.3811(3) 0.059(5) Uiso 1 1 d G . . H60C H 0.0832 1.0406 0.3738 0.071 Uiso 1 1 calc R . . C605 C 0.1248(3) 0.9780(4) 0.4045(3) 0.086(6) Uiso 1 1 d G . . H60D H 0.1449 1.0092 0.4132 0.103 Uiso 1 1 calc R . . C606 C 0.1320(2) 0.9135(5) 0.4153(3) 0.072(6) Uiso 1 1 d G . . H60E H 0.1571 0.9008 0.4312 0.087 Uiso 1 1 calc R . . C607 C 0.1157(4) 0.7907(6) 0.4591(4) 0.038(4) Uiso 1 1 d . . . H60F H 0.1139 0.8245 0.4773 0.045 Uiso 1 1 calc R . . C608 C 0.1238(4) 0.7301(6) 0.4727(4) 0.024(4) Uiso 1 1 d . . . C609 C 0.1255(4) 0.7104(7) 0.5099(5) 0.050(5) Uiso 1 1 d . . . H60G H 0.1238 0.7411 0.5301 0.060 Uiso 1 1 calc R . . C610 C 0.1298(4) 0.6435(6) 0.5202(4) 0.036(4) Uiso 1 1 d . . . H61A H 0.1316 0.6293 0.5470 0.043 Uiso 1 1 calc R . . C611 C 0.1314(3) 0.6008(5) 0.4907(3) 0.004(3) Uiso 1 1 d . . . C612 C 0.1315(3) 0.6263(6) 0.4516(4) 0.013(3) Uiso 1 1 d . . . H61B H 0.1361 0.5965 0.4322 0.015 Uiso 1 1 calc R . . C613 C 0.1595(4) 0.5042(6) 0.5304(4) 0.041(4) Uiso 1 1 d . . . H61C H 0.1802 0.5310 0.5449 0.050 Uiso 1 1 calc R . . C614 C 0.1317(4) 0.5317(6) 0.4992(4) 0.025(4) Uiso 1 1 d . . . C615 C 0.1042(5) 0.4890(6) 0.4766(4) 0.048(5) Uiso 1 1 d . . . H61D H 0.0858 0.5038 0.4529 0.057 Uiso 1 1 calc R . . C616 C 0.1035(4) 0.4252(6) 0.4882(4) 0.024(4) Uiso 1 1 d . . . H61F H 0.0835 0.3963 0.4746 0.028 Uiso 1 1 calc R . . C617 C 0.1323(4) 0.4063(6) 0.5196(4) 0.037(4) Uiso 1 1 d . . . C618 C 0.1333(4) 0.3426(6) 0.5412(4) 0.024(4) Uiso 1 1 d . . . H61G H 0.1128 0.3126 0.5307 0.028 Uiso 1 1 calc R . . C619 C 0.1603(3) 0.2651(3) 0.5882(2) 0.025(4) Uiso 1 1 d G . . C620 C 0.1917(2) 0.2249(4) 0.5877(2) 0.013(3) Uiso 1 1 d G . . H62A H 0.2119 0.2394 0.5760 0.016 Uiso 1 1 calc R . . C621 C 0.1937(2) 0.1635(3) 0.6045(3) 0.038(4) Uiso 1 1 d G . . H62B H 0.2152 0.1360 0.6042 0.045 Uiso 1 1 calc R . . C622 C 0.1642(3) 0.1422(3) 0.6217(3) 0.045(4) Uiso 1 1 d G . . H62C H 0.1655 0.1002 0.6331 0.054 Uiso 1 1 calc R . . C623 C 0.1327(3) 0.1825(5) 0.6221(3) 0.070(5) Uiso 1 1 d G . . H62D H 0.1125 0.1680 0.6339 0.084 Uiso 1 1 calc R . . C624 C 0.1308(2) 0.2439(4) 0.6054(3) 0.064(5) Uiso 1 1 d G . . H62E H 0.1092 0.2714 0.6057 0.077 Uiso 1 1 calc R . . C2A C 0.2408(3) 0.5783(5) 0.4706(4) 0.095(7) Uiso 1 1 d G . . H2A1 H 0.2333 0.6030 0.4919 0.142 Uiso 1 1 calc R . . H2A2 H 0.2180 0.5547 0.4547 0.142 Uiso 1 1 calc R . . H2A3 H 0.2504 0.6080 0.4529 0.142 Uiso 1 1 calc R . . C1A C 0.2693(3) 0.5363(4) 0.4875(2) 0.060(5) Uiso 1 1 d G . . N1A N 0.2945(3) 0.5027(4) 0.5025(3) 0.055(4) Uiso 1 1 d G . . N3A N 0.3390(3) 0.8535(4) 0.4296(3) 0.132(7) Uiso 1 1 d G . . C5A C 0.3514(3) 0.9006(4) 0.4329(3) 0.085(6) Uiso 1 1 d G . . C6A C 0.3738(4) 0.9708(4) 0.4376(4) 0.150(10) Uiso 1 1 d G . . H6A1 H 0.3912 0.9747 0.4649 0.225 Uiso 1 1 calc R . . H6A2 H 0.3543 1.0056 0.4331 0.225 Uiso 1 1 calc R . . H6A3 H 0.3894 0.9741 0.4176 0.225 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 0.0134(15) 0.0233(12) 0.0307(15) -0.0096(11) 0.0045(9) -0.0064(10) Fe2 0.0219(16) 0.0327(13) 0.0302(15) -0.0091(12) 0.0082(10) 0.0025(10) Fe3 0.0221(16) 0.0304(12) 0.0212(15) -0.0023(11) 0.0045(9) 0.0053(10) Fe4 0.0262(16) 0.0326(13) 0.0296(15) 0.0149(12) 0.0054(10) 0.0116(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N303 1.959(10) . ? Fe1 N304 1.976(10) . ? Fe1 N103 1.986(10) . ? Fe1 N104 1.997(10) . ? Fe1 N502 2.020(10) . ? Fe1 N501 2.037(12) . ? Fe2 N101 1.970(10) . ? Fe2 N401 1.969(10) . ? Fe2 N102 1.976(10) . ? Fe2 N402 1.986(10) . ? Fe2 N202 2.020(6) . ? Fe2 N201 2.027(12) . ? Fe3 N504 1.933(11) . ? Fe3 N404 1.946(11) . ? Fe3 N403 1.955(6) . ? Fe3 N603 1.991(10) . ? Fe3 N503 2.003(10) . ? Fe3 N604 2.003(11) . ? Fe4 N204 1.883(10) . ? Fe4 N601 1.975(10) . ? Fe4 N602 1.975(10) . ? Fe4 N302 1.975(6) . ? Fe4 N203 2.027(6) . ? Fe4 N301 2.067(11) . ? N101 C107 1.314(14) . ? N101 C101 1.436(11) . ? N102 C112 1.256(14) . ? N102 C108 1.345(14) . ? N103 C117 1.323(14) . ? N103 C113 1.407(14) . ? N104 C118 1.210(14) . ? N104 C119 1.428(11) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C107 C108 1.494(16) . ? C108 C109 1.359(17) . ? C109 C110 1.382(18) . ? C110 C111 1.433(18) . ? C111 C114 1.444(17) . ? C111 C112 1.472(17) . ? C113 C114 1.357(15) . ? C114 C115 1.390(16) . ? C115 C116 1.334(17) . ? C116 C117 1.375(16) . ? C117 C118 1.558(16) . ? C119 C120 1.3900 . ? C119 C124 1.3900 . ? C120 C121 1.3900 . ? C121 C122 1.3900 . ? C122 C123 1.3900 . ? C123 C124 1.3900 . ? N201 C207 1.200(15) . ? N201 C201 1.470(13) . ? N204 C218 1.294(14) . ? N204 C219 1.435(12) . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C207 C208 1.507(15) . ? N202 C208 1.3900 . ? N202 C212 1.3900 . ? C208 C209 1.3900 . ? C209 C210 1.3900 . ? C210 C211 1.3900 . ? C211 C212 1.3900 . ? C211 C214 1.431(8) . ? N203 C213 1.3900 . ? N203 C217 1.3900 . ? C213 C214 1.3900 . ? C214 C215 1.3900 . ? C215 C216 1.3900 . ? C216 C217 1.3900 . ? C217 C218 1.431(15) . ? C219 C220 1.3900 . ? C219 C224 1.3900 . ? C220 C221 1.3900 . ? C221 C222 1.3900 . ? C222 C223 1.3900 . ? C223 C224 1.3900 . ? N301 C307 1.316(15) . ? N301 C301 1.396(13) . ? N303 C313 1.237(16) . ? N303 C317 1.438(14) . ? N304 C318 1.320(16) . ? N304 C319 1.381(11) . ? C301 C302 1.3900 . ? C301 C306 1.3900 . ? C302 C303 1.3900 . ? C303 C304 1.3900 . ? C304 C305 1.3900 . ? C305 C306 1.3900 . ? C307 C308 1.373(13) . ? C308 C309 1.3900 . ? C308 N302 1.3900 . ? C309 C310 1.3900 . ? C310 C311 1.3900 . ? C311 C312 1.3900 . ? C311 C314 1.511(15) . ? C312 N302 1.3900 . ? C313 C314 1.379(18) . ? C314 C315 1.322(15) . ? C315 C316 1.445(17) . ? C316 C317 1.398(17) . ? C317 C318 1.478(19) . ? C319 C320 1.3900 . ? C319 C324 1.3900 . ? C320 C321 1.3900 . ? C321 C322 1.3900 . ? C322 C323 1.3900 . ? C323 C324 1.3900 . ? N401 C407 1.217(15) . ? N401 C401 1.544(13) . ? N402 C408 1.336(15) . ? N402 C412 1.428(15) . ? N404 C418 1.356(15) . ? N404 C419 1.379(12) . ? C401 C402 1.3900 . ? C401 C406 1.3900 . ? C402 C403 1.3900 . ? C403 C404 1.3900 . ? C404 C405 1.3900 . ? C405 C406 1.3900 . ? C407 C408 1.485(17) . ? C408 C409 1.363(17) . ? C409 C410 1.319(17) . ? C410 C411 1.357(17) . ? C411 C412 1.346(17) . ? C411 C414 1.524(14) . ? N403 C413 1.3900 . ? N403 C417 1.3900 . ? C413 C414 1.3900 . ? C414 C415 1.3900 . ? C415 C416 1.3900 . ? C416 C417 1.3900 . ? C417 C418 1.335(13) . ? C419 C420 1.3900 . ? C419 C424 1.3900 . ? C420 C421 1.3900 . ? C421 C422 1.3900 . ? C422 C423 1.3900 . ? C423 C424 1.3900 . ? N501 C507 1.219(13) . ? N501 C501 1.424(13) . ? N502 C508 1.305(14) . ? N502 C512 1.332(14) . ? N503 C513 1.263(15) . ? N503 C517 1.405(14) . ? N504 C518 1.372(14) . ? N504 C519 1.433(13) . ? C501 C502 1.3900 . ? C501 C506 1.3900 . ? C502 C503 1.3900 . ? C503 C504 1.3900 . ? C504 C505 1.3900 . ? C505 C506 1.3900 . ? C507 C508 1.421(15) . ? C508 C509 1.381(15) . ? C509 C510 1.395(17) . ? C510 C511 1.438(17) . ? C511 C512 1.365(15) . ? C511 C514 1.562(17) . ? C513 C514 1.377(18) . ? C514 C515 1.372(17) . ? C515 C516 1.358(17) . ? C516 C517 1.263(15) . ? C517 C518 1.362(16) . ? C519 C520 1.3900 . ? C519 C524 1.3900 . ? C520 C521 1.3900 . ? C521 C522 1.3900 . ? C522 C523 1.3900 . ? C523 C524 1.3900 . ? N601 C601 1.387(11) . ? N601 C607 1.492(15) . ? N602 C612 1.242(13) . ? N602 C608 1.473(14) . ? N603 C617 1.298(15) . ? N603 C613 1.338(15) . ? N604 C618 1.181(14) . ? N604 C619 1.421(12) . ? C601 C602 1.3900 . ? C601 C606 1.3900 . ? C602 C603 1.3900 . ? C603 C604 1.3900 . ? C604 C605 1.3900 . ? C605 C606 1.3900 . ? C607 C608 1.341(16) . ? C608 C609 1.325(16) . ? C609 C610 1.428(17) . ? C610 C611 1.352(14) . ? C611 C612 1.439(14) . ? C611 C614 1.461(15) . ? C613 C614 1.375(17) . ? C614 C615 1.391(17) . ? C615 C616 1.382(16) . ? C616 C617 1.336(17) . ? C617 C618 1.507(17) . ? C619 C620 1.3900 . ? C619 C624 1.3900 . ? C620 C621 1.3900 . ? C621 C622 1.3900 . ? C622 C623 1.3900 . ? C623 C624 1.3900 . ? C2A C1A 1.3431 . ? C1A N1A 1.1408 . ? N3A C5A 1.0632 . ? C5A C6A 1.6431 . ? 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 N303 Fe1 N304 85.3(4) . . ? N303 Fe1 N103 91.5(4) . . ? N304 Fe1 N103 175.3(4) . . ? N303 Fe1 N104 88.6(4) . . ? N304 Fe1 N104 97.7(4) . . ? N103 Fe1 N104 78.7(4) . . ? N303 Fe1 N502 98.4(4) . . ? N304 Fe1 N502 90.1(4) . . ? N103 Fe1 N502 93.8(4) . . ? N104 Fe1 N502 169.9(4) . . ? N303 Fe1 N501 176.3(4) . . ? N304 Fe1 N501 97.7(4) . . ? N103 Fe1 N501 85.7(4) . . ? N104 Fe1 N501 93.2(5) . . ? N502 Fe1 N501 79.4(5) . . ? N101 Fe2 N401 94.1(4) . . ? N101 Fe2 N102 82.0(4) . . ? N401 Fe2 N102 172.9(4) . . ? N101 Fe2 N402 85.4(4) . . ? N401 Fe2 N402 78.8(4) . . ? N102 Fe2 N402 94.8(4) . . ? N101 Fe2 N202 178.0(4) . . ? N401 Fe2 N202 87.8(4) . . ? N102 Fe2 N202 96.0(4) . . ? N402 Fe2 N202 94.7(4) . . ? N101 Fe2 N201 101.9(5) . . ? N401 Fe2 N201 96.8(4) . . ? N102 Fe2 N201 89.9(5) . . ? N402 Fe2 N201 171.8(5) . . ? N202 Fe2 N201 78.2(4) . . ? N504 Fe3 N404 95.1(5) . . ? N504 Fe3 N403 173.5(4) . . ? N404 Fe3 N403 81.7(4) . . ? N504 Fe3 N603 87.9(4) . . ? N404 Fe3 N603 177.0(5) . . ? N403 Fe3 N603 95.3(4) . . ? N504 Fe3 N503 82.2(5) . . ? N404 Fe3 N503 85.4(4) . . ? N403 Fe3 N503 91.9(4) . . ? N603 Fe3 N503 94.9(4) . . ? N504 Fe3 N604 94.0(5) . . ? N404 Fe3 N604 99.5(4) . . ? N403 Fe3 N604 92.1(4) . . ? N603 Fe3 N604 80.4(4) . . ? N503 Fe3 N604 174.1(4) . . ? N204 Fe4 N601 96.7(5) . . ? N204 Fe4 N602 87.6(4) . . ? N601 Fe4 N602 84.7(4) . . ? N204 Fe4 N302 175.3(4) . . ? N601 Fe4 N302 87.2(4) . . ? N602 Fe4 N302 95.4(4) . . ? N204 Fe4 N203 82.1(4) . . ? N601 Fe4 N203 176.5(4) . . ? N602 Fe4 N203 92.0(4) . . ? N302 Fe4 N203 94.2(3) . . ? N204 Fe4 N301 96.5(4) . . ? N601 Fe4 N301 93.3(4) . . ? N602 Fe4 N301 175.6(5) . . ? N302 Fe4 N301 80.6(4) . . ? N203 Fe4 N301 90.1(4) . . ? C107 N101 C101 116.6(10) . . ? C107 N101 Fe2 111.9(8) . . ? C101 N101 Fe2 131.2(7) . . ? C112 N102 C108 117.5(12) . . ? C112 N102 Fe2 128.1(10) . . ? C108 N102 Fe2 114.1(8) . . ? C117 N103 C113 116.2(11) . . ? C117 N103 Fe1 116.8(8) . . ? C113 N103 Fe1 126.0(9) . . ? C118 N104 C119 112.4(11) . . ? C118 N104 Fe1 119.3(10) . . ? C119 N104 Fe1 128.0(8) . . ? C102 C101 C106 120.0 . . ? C102 C101 N101 121.0(8) . . ? C106 C101 N101 118.9(8) . . ? C103 C102 C101 120.0 . . ? C104 C103 C102 120.0 . . ? C105 C104 C103 120.0 . . ? C106 C105 C104 120.0 . . ? C105 C106 C101 120.0 . . ? N101 C107 C108 118.1(12) . . ? N102 C108 C109 127.8(12) . . ? N102 C108 C107 110.5(11) . . ? C109 C108 C107 120.9(12) . . ? C108 C109 C110 115.4(15) . . ? C109 C110 C111 118.7(15) . . ? C110 C111 C114 122.7(13) . . ? C110 C111 C112 115.5(12) . . ? C114 C111 C112 121.6(13) . . ? N102 C112 C111 122.9(13) . . ? C114 C113 N103 122.3(12) . . ? C113 C114 C115 119.9(12) . . ? C113 C114 C111 119.8(13) . . ? C115 C114 C111 120.1(13) . . ? C116 C115 C114 115.9(14) . . ? C115 C116 C117 124.5(15) . . ? N103 C117 C116 120.2(12) . . ? N103 C117 C118 110.9(11) . . ? C116 C117 C118 128.5(13) . . ? N104 C118 C117 114.0(12) . . ? C120 C119 C124 120.0 . . ? C120 C119 N104 121.4(8) . . ? C124 C119 N104 118.5(8) . . ? C121 C120 C119 120.0 . . ? C120 C121 C122 120.0 . . ? C121 C122 C123 120.0 . . ? C124 C123 C122 120.0 . . ? C123 C124 C119 120.0 . . ? C207 N201 C201 118.2(12) . . ? C207 N201 Fe2 122.7(11) . . ? C201 N201 Fe2 119.0(8) . . ? C218 N204 C219 115.6(10) . . ? C218 N204 Fe4 116.1(9) . . ? C219 N204 Fe4 128.2(7) . . ? C202 C201 C206 120.0 . . ? C202 C201 N201 120.8(8) . . ? C206 C201 N201 118.7(8) . . ? C201 C202 C203 120.0 . . ? C204 C203 C202 120.0 . . ? C203 C204 C205 120.0 . . ? C204 C205 C206 120.0 . . ? C205 C206 C201 120.0 . . ? N201 C207 C208 110.7(13) . . ? C208 N202 C212 120.0 . . ? C208 N202 Fe2 111.9(5) . . ? C212 N202 Fe2 128.0(4) . . ? C209 C208 N202 120.0 . . ? C209 C208 C207 123.6(8) . . ? N202 C208 C207 116.3(8) . . ? C208 C209 C210 120.0 . . ? C211 C210 C209 120.0 . . ? C210 C211 C212 120.0 . . ? C210 C211 C214 120.0(6) . . ? C212 C211 C214 118.9(6) . . ? C211 C212 N202 120.0 . . ? C213 N203 C217 120.0 . . ? C213 N203 Fe4 129.2(5) . . ? C217 N203 Fe4 110.8(5) . . ? C214 C213 N203 120.0 . . ? C213 C214 C215 120.0 . . ? C213 C214 C211 116.4(7) . . ? C215 C214 C211 123.3(7) . . ? C216 C215 C214 120.0 . . ? C217 C216 C215 120.0 . . ? C216 C217 N203 120.0 . . ? C216 C217 C218 127.4(8) . . ? N203 C217 C218 111.5(8) . . ? N204 C218 C217 118.2(12) . . ? C220 C219 C224 120.0 . . ? C220 C219 N204 119.9(8) . . ? C224 C219 N204 119.9(8) . . ? C219 C220 C221 120.0 . . ? C220 C221 C222 120.0 . . ? C223 C222 C221 120.0 . . ? C222 C223 C224 120.0 . . ? C223 C224 C219 120.0 . . ? C307 N301 C301 123.0(10) . . ? C307 N301 Fe4 112.6(8) . . ? C301 N301 Fe4 124.4(8) . . ? C313 N303 C317 111.3(12) . . ? C313 N303 Fe1 137.9(11) . . ? C317 N303 Fe1 110.7(7) . . ? C318 N304 C319 118.6(10) . . ? C318 N304 Fe1 112.7(9) . . ? C319 N304 Fe1 128.0(8) . . ? C302 C301 C306 120.0 . . ? C302 C301 N301 120.0(8) . . ? C306 C301 N301 119.8(8) . . ? C301 C302 C303 120.0 . . ? C302 C303 C304 120.0 . . ? C305 C304 C303 120.0 . . ? C304 C305 C306 120.0 . . ? C305 C306 C301 120.0 . . ? N301 C307 C308 116.5(11) . . ? C307 C308 C309 122.1(9) . . ? C307 C308 N302 117.9(9) . . ? C309 C308 N302 120.0 . . ? C310 C309 C308 120.0 . . ? C311 C310 C309 120.0 . . ? C310 C311 C312 120.0 . . ? C310 C311 C314 119.0(8) . . ? C312 C311 C314 120.8(8) . . ? C311 C312 N302 120.0 . . ? C312 N302 C308 120.0 . . ? C312 N302 Fe4 127.4(5) . . ? C308 N302 Fe4 112.0(5) . . ? N303 C313 C314 130.9(15) . . ? C315 C314 C313 116.2(13) . . ? C315 C314 C311 118.8(12) . . ? C313 C314 C311 123.9(12) . . ? C314 C315 C316 122.8(14) . . ? C317 C316 C315 111.0(12) . . ? C316 C317 N303 126.9(11) . . ? C316 C317 C318 119.0(12) . . ? N303 C317 C318 113.6(12) . . ? N304 C318 C317 117.1(13) . . ? N304 C319 C320 122.1(8) . . ? N304 C319 C324 117.8(8) . . ? C320 C319 C324 120.0 . . ? C319 C320 C321 120.0 . . ? C322 C321 C320 120.0 . . ? C323 C322 C321 120.0 . . ? C322 C323 C324 120.0 . . ? C323 C324 C319 120.0 . . ? C407 N401 C401 117.5(11) . . ? C407 N401 Fe2 115.3(10) . . ? C401 N401 Fe2 127.1(8) . . ? C408 N402 C412 115.8(11) . . ? C408 N402 Fe2 117.7(9) . . ? C412 N402 Fe2 125.8(8) . . ? C418 N404 C419 120.0(10) . . ? C418 N404 Fe3 111.9(9) . . ? C419 N404 Fe3 127.3(8) . . ? C402 C401 C406 120.0 . . ? C402 C401 N401 113.5(9) . . ? C406 C401 N401 126.1(9) . . ? C401 C402 C403 120.0 . . ? C404 C403 C402 120.0 . . ? C403 C404 C405 120.0 . . ? C404 C405 C406 120.0 . . ? C405 C406 C401 120.0 . . ? N401 C407 C408 120.6(13) . . ? N402 C408 C409 123.1(14) . . ? N402 C408 C407 107.0(12) . . ? C409 C408 C407 129.9(13) . . ? C410 C409 C408 121.1(15) . . ? C409 C410 C411 118.2(15) . . ? C412 C411 C410 122.7(14) . . ? C412 C411 C414 117.5(11) . . ? C410 C411 C414 119.7(13) . . ? C411 C412 N402 119.0(13) . . ? C413 N403 C417 120.0 . . ? C413 N403 Fe3 128.2(5) . . ? C417 N403 Fe3 111.6(5) . . ? N403 C413 C414 120.0 . . ? C415 C414 C413 120.0 . . ? C415 C414 C411 117.8(7) . . ? C413 C414 C411 121.7(7) . . ? C414 C415 C416 120.0 . . ? C417 C416 C415 120.0 . . ? C418 C417 C416 124.7(8) . . ? C418 C417 N403 114.3(8) . . ? C416 C417 N403 120.0 . . ? C417 C418 N404 118.1(11) . . ? N404 C419 C420 119.2(9) . . ? N404 C419 C424 120.8(9) . . ? C420 C419 C424 120.0 . . ? C419 C420 C421 120.0 . . ? C422 C421 C420 120.0 . . ? C423 C422 C421 120.0 . . ? C422 C423 C424 120.0 . . ? C423 C424 C419 120.0 . . ? C507 N501 C501 124.0(12) . . ? C507 N501 Fe1 111.0(10) . . ? C501 N501 Fe1 125.0(8) . . ? C508 N502 C512 122.5(11) . . ? C508 N502 Fe1 112.3(9) . . ? C512 N502 Fe1 124.8(8) . . ? C513 N503 C517 112.8(11) . . ? C513 N503 Fe3 132.6(9) . . ? C517 N503 Fe3 114.4(9) . . ? C518 N504 C519 117.2(10) . . ? C518 N504 Fe3 110.5(9) . . ? C519 N504 Fe3 132.1(8) . . ? C502 C501 C506 120.0 . . ? C502 C501 N501 122.9(8) . . ? C506 C501 N501 117.0(8) . . ? C503 C502 C501 120.0 . . ? C502 C503 C504 120.0 . . ? C505 C504 C503 120.0 . . ? C506 C505 C504 120.0 . . ? C505 C506 C501 120.0 . . ? N501 C507 C508 121.9(13) . . ? N502 C508 C509 121.1(12) . . ? N502 C508 C507 113.2(11) . . ? C509 C508 C507 125.2(11) . . ? C508 C509 C510 119.7(12) . . ? C509 C510 C511 115.0(13) . . ? C512 C511 C510 120.3(13) . . ? C512 C511 C514 121.4(11) . . ? C510 C511 C514 118.2(12) . . ? N502 C512 C511 119.7(12) . . ? N503 C513 C514 130.2(15) . . ? C515 C514 C513 112.4(15) . . ? C515 C514 C511 124.8(12) . . ? C513 C514 C511 122.7(14) . . ? C516 C515 C514 120.4(14) . . ? C517 C516 C515 121.1(14) . . ? C516 C517 C518 127.7(14) . . ? C516 C517 N503 123.1(14) . . ? C518 C517 N503 109.2(11) . . ? C517 C518 N504 123.4(12) . . ? C520 C519 C524 120.0 . . ? C520 C519 N504 118.7(9) . . ? C524 C519 N504 121.0(8) . . ? C521 C520 C519 120.0 . . ? C522 C521 C520 120.0 . . ? C523 C522 C521 120.0 . . ? C522 C523 C524 120.0 . . ? C523 C524 C519 120.0 . . ? C601 N601 C607 117.2(9) . . ? C601 N601 Fe4 132.8(8) . . ? C607 N601 Fe4 108.3(8) . . ? C612 N602 C608 116.1(11) . . ? C612 N602 Fe4 131.7(9) . . ? C608 N602 Fe4 111.8(7) . . ? C617 N603 C613 115.8(12) . . ? C617 N603 Fe3 116.4(9) . . ? C613 N603 Fe3 127.7(10) . . ? C618 N604 C619 123.7(12) . . ? C618 N604 Fe3 110.9(10) . . ? C619 N604 Fe3 125.4(7) . . ? N601 C601 C602 120.7(8) . . ? N601 C601 C606 119.3(8) . . ? C602 C601 C606 120.0 . . ? C603 C602 C601 120.0 . . ? C602 C603 C604 120.0 . . ? C603 C604 C605 120.0 . . ? C604 C605 C606 120.0 . . ? C605 C606 C601 120.0 . . ? C608 C607 N601 119.1(13) . . ? C609 C608 C607 125.1(14) . . ? C609 C608 N602 120.8(12) . . ? C607 C608 N602 113.7(12) . . ? C608 C609 C610 120.7(14) . . ? C611 C610 C609 118.3(13) . . ? C610 C611 C612 117.7(10) . . ? C610 C611 C614 119.4(11) . . ? C612 C611 C614 122.9(11) . . ? N602 C612 C611 126.0(12) . . ? N603 C613 C614 124.7(14) . . ? C613 C614 C615 115.2(12) . . ? C613 C614 C611 122.0(12) . . ? C615 C614 C611 122.8(12) . . ? C616 C615 C614 120.6(14) . . ? C617 C616 C615 116.4(14) . . ? N603 C617 C616 126.8(13) . . ? N603 C617 C618 107.2(11) . . ? C616 C617 C618 124.6(13) . . ? N604 C618 C617 124.4(13) . . ? C620 C619 C624 120.0 . . ? C620 C619 N604 120.2(7) . . ? C624 C619 N604 119.8(7) . . ? C619 C620 C621 120.0 . . ? C622 C621 C620 120.0 . . ? C621 C622 C623 120.0 . . ? C624 C623 C622 120.0 . . ? C623 C624 C619 120.0 . . ? N1A C1A C2A 177.2 . . ? N3A C5A C6A 175.3 . . ? _diffrn_measured_fraction_theta_max 0.558 _diffrn_reflns_theta_full 18.83 _diffrn_measured_fraction_theta_full 0.558 _refine_diff_density_max 0.576 _refine_diff_density_min -0.492 _refine_diff_density_rms 0.091 # Attachment 'combined.CIF' data_triflate _database_code_depnum_ccdc_archive 'CCDC 787146' #TrackingRef 'combined.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C144 H108 Fe4 N24, 5(C2 H3 N), 7(C2 N O4 S2 F6), (C O3 S F3) ; _chemical_formula_sum 'C169 H123 F45 Fe4 N36 O31 S10' _chemical_formula_weight 4553.03 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 monoclinic _symmetry_space_group_name_H-M C2 _symmetry_space_group_name_Hall 'C 2y' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 26.876(5) _cell_length_b 38.443(8) _cell_length_c 22.391(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.44(3) _cell_angle_gamma 90.00 _cell_volume 23064(8) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 96889 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 25.03 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9224 _exptl_absorpt_coefficient_mu 0.439 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.614 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_process_details 'Sortav (Blessing 1995)' _exptl_special_details ; The crystals were poor diffractors and rapidly suffered solvent loss. Despite rapid handling times and a low temperature collection no reflection data were observed at better than 1.0 resolution. In addition the crystals appeared to decay further during data collection resulting in lower than ideal completeness. Due to the low quality of the data numerous rigid body restraints (AFIX 66) were required in the phenyl and pyridyl rings and each of the rings that had such a restraint applied were refined with identical thermal parameters resulting in a large discrepancies in the thermal parameters of adjacent atoms. Nevertheless, the quality of the data is more than sufficient for establishing the connectivity of the structure. The structure has a pseudo-mirror plane, but is in fact a racemic twin. The encapsulated anions are disordered over two positions across a special position and were modelled with rigid body restraints. The triflamide anions within the lattice were significantly disordered and two of them could be successfully modelled. While the heavy atoms of the remaining anions could be located in the difference Fourier map the remainder of the anions could not and despite numerous attempts at modelling, including with multiple rigid bodies no satisfactory model for the electron-density associated with them could be found. Therefore the SQUEEZE function of PLATON (Spek, 2003) was employed to remove the contribution of the electron density associated with these anions from the model, which resulted in far more satisfactory residuals reducing the R-factor from 20 % to 10.69 %. ; 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 0.012 -0.037 0.196 4179 1258 ' ' 2 -0.012 0.463 0.490 4179 1258 ' ' 1 0.009 -0.025 0.213 9885 1695 ' ' _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 48613 _diffrn_reflns_av_R_equivalents 0.0704 _diffrn_reflns_av_sigmaI/netI 0.1031 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 25.03 _reflns_number_total 28751 _reflns_number_gt 16997 _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-97 (Altomare et al. 1999)' _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^)+(0.1900P)^2^+0.0010P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.4972(9) _refine_ls_number_reflns 28751 _refine_ls_number_parameters 1048 _refine_ls_number_restraints 51 _refine_ls_R_factor_all 0.1465 _refine_ls_R_factor_gt 0.1069 _refine_ls_wR_factor_ref 0.3103 _refine_ls_wR_factor_gt 0.2794 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _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 C1 C 0.804428(9) 0.005299(5) 0.021310(9) 0.10852(8) Uani 1 1 d G . . C2 C 0.754913(9) -0.000659(7) 0.032140(13) 0.10852(8) Uani 1 1 d G . . H2 H 0.7361 0.0171 0.0496 0.130 Uiso 1 1 calc R . . C3 C 0.732885(11) -0.032554(8) 0.017439(18) 0.10852(8) Uani 1 1 d G . . H3 H 0.6990 -0.0366 0.0248 0.130 Uiso 1 1 calc R . . C4 C 0.760372(15) -0.058491(7) -0.008092(18) 0.10852(8) Uani 1 1 d G . . H4 H 0.7453 -0.0803 -0.0181 0.130 Uiso 1 1 calc R . . C5 C 0.809887(15) -0.052534(6) -0.018923(15) 0.10852(8) Uani 1 1 d G . . H5 H 0.8287 -0.0703 -0.0364 0.130 Uiso 1 1 calc R . . C6 C 0.831915(11) -0.020639(6) -0.004222(12) 0.10852(8) Uani 1 1 d G . . H6 H 0.8658 -0.0166 -0.0116 0.130 Uiso 1 1 calc R . . C7 C 0.834495(10) 0.047137(8) 0.091499(11) 0.04568(9) Uani 1 1 d . . . H7 H 0.8319 0.0302 0.1221 0.055 Uiso 1 1 calc R . . C8 C 0.855845(9) 0.082069(8) 0.104951(10) 0.03787(4) Uani 1 1 d . . . C9 C 0.868687(9) 0.135313(8) 0.064837(11) 0.03787(4) Uani 1 1 d . . . H9 H 0.8693 0.1497 0.0304 0.045 Uiso 1 1 calc R . . C10 C 0.879386(9) 0.149977(8) 0.120724(11) 0.03787(4) Uani 1 1 d . . . C11 C 0.876822(9) 0.126799(8) 0.169248(11) 0.03787(4) Uani 1 1 d . . . H11 H 0.8814 0.1358 0.2088 0.045 Uiso 1 1 calc R . . C12 C 0.868567(9) 0.094163(8) 0.162552(11) 0.03787(4) Uani 1 1 d . . . H12 H 0.8711 0.0788 0.1958 0.045 Uiso 1 1 calc R . . C13 C 0.884998(9) 0.187120(8) 0.126872(11) 0.03569(3) Uani 1 1 d . . . C14 C 0.925557(9) 0.201636(8) 0.161534(10) 0.03569(3) Uani 1 1 d . . . H14 H 0.9498 0.1858 0.1786 0.043 Uiso 1 1 calc R . . C15 C 0.901082(9) 0.256038(8) 0.154319(11) 0.03569(3) Uani 1 1 d . . . C16 C 0.857874(9) 0.245759(8) 0.119418(11) 0.03569(3) Uani 1 1 d . . . H16 H 0.8348 0.2630 0.1044 0.043 Uiso 1 1 calc R . . C17 C 0.848287(9) 0.211093(8) 0.106520(11) 0.03569(3) Uani 1 1 d . . . H17 H 0.8182 0.2039 0.0849 0.043 Uiso 1 1 calc R . . C18 C 0.907772(9) 0.290840(8) 0.178277(10) 0.03569(3) Uani 1 1 d . . . H18 H 0.8833 0.3086 0.1723 0.043 Uiso 1 1 calc R . . C19 C 0.964686(11) 0.328349(8) 0.229691(14) 0.05230(10) Uani 1 1 d . . . C20 C 0.995497(14) 0.350783(10) 0.202755(16) 0.07071(13) Uani 1 1 d . . . H20 H 1.0080 0.3441 0.1659 0.085 Uiso 1 1 calc R . . C21 C 1.009668(14) 0.383888(11) 0.22769(2) 0.08692(15) Uani 1 1 d . . . H21 H 1.0269 0.4009 0.2065 0.104 Uiso 1 1 calc R . . C22 C 0.996252(12) 0.388870(13) 0.284554(18) 0.09817(17) Uani 1 1 d . . . H22 H 1.0108 0.4083 0.3056 0.118 Uiso 1 1 calc R . . C23 C 0.967209(13) 0.370848(11) 0.311829(17) 0.09890(14) Uani 1 1 d . . . H23 H 0.9565 0.3788 0.3490 0.119 Uiso 1 1 calc R . . C24 C 0.950548(11) 0.339933(11) 0.289036(15) 0.07725(13) Uani 1 1 d . . . H24 H 0.9297 0.3257 0.3112 0.093 Uiso 1 1 calc R . . C25 C 0.725482(5) 0.088220(4) 0.028972(7) 0.03128(7) Uani 1 1 d GU . . C26 C 0.728557(7) 0.088685(6) 0.091222(7) 0.07661(14) Uani 1 1 d G . . H26 H 0.7572 0.0982 0.1129 0.092 Uiso 1 1 calc R . . C27 C 0.689788(9) 0.075213(9) 0.121772(9) 0.08784(7) Uani 1 1 d G . . H27 H 0.6919 0.0755 0.1643 0.105 Uiso 1 1 calc R . . C28 C 0.647943(9) 0.061275(9) 0.090072(13) 0.08784(7) Uani 1 1 d G . . H28 H 0.6214 0.0521 0.1110 0.105 Uiso 1 1 calc R . . C29 C 0.644868(7) 0.060809(8) 0.027822(13) 0.08784(7) Uani 1 1 d G . . H29 H 0.6163 0.0513 0.0062 0.105 Uiso 1 1 calc R . . C30 C 0.683636(6) 0.074281(6) -0.002729(9) 0.08784(7) Uani 1 1 d G . . H30 H 0.6815 0.0740 -0.0453 0.105 Uiso 1 1 calc R . . C31 C 0.757559(10) 0.133953(8) -0.027472(12) 0.04448(4) Uani 1 1 d . . . H31 H 0.7295 0.1482 -0.0210 0.053 Uiso 1 1 calc R . . C32 C 0.797982(10) 0.145366(9) -0.060539(12) 0.04448(4) Uani 1 1 d . . . C33 C 0.871475(10) 0.131517(8) -0.104662(12) 0.04448(4) Uani 1 1 d . . . H33 H 0.8972 0.1152 -0.1106 0.053 Uiso 1 1 calc R . . C34 C 0.871704(10) 0.163702(9) -0.131917(12) 0.04448(4) Uani 1 1 d . . . C35 C 0.838459(10) 0.189141(9) -0.116098(12) 0.04448(4) Uani 1 1 d . . . H35 H 0.8413 0.2131 -0.1254 0.053 Uiso 1 1 calc R . . C36 C 0.799648(10) 0.174619(8) -0.084140(12) 0.04448(4) Uani 1 1 d . . . H36 H 0.7714 0.1891 -0.0803 0.053 Uiso 1 1 calc R . . C37 C 0.906643(10) 0.169197(8) -0.175111(11) 0.03761(9) Uani 1 1 d . . . C38 C 0.936275(10) 0.201407(8) -0.172334(11) 0.04192(9) Uani 1 1 d . . . H38 H 0.9330 0.2160 -0.1386 0.050 Uiso 1 1 calc R . . C39 C 0.972545(11) 0.192043(9) -0.258303(12) 0.04576(10) Uani 1 1 d . . . C40 C 0.946742(14) 0.157624(12) -0.265700(15) 0.10394(15) Uani 1 1 d . . . H40 H 0.9508 0.1433 -0.2996 0.125 Uiso 1 1 calc R . . C41 C 0.914132(13) 0.146575(10) -0.217329(15) 0.06978(12) Uani 1 1 d . . . H41 H 0.8995 0.1241 -0.2174 0.084 Uiso 1 1 calc R . . C42 C 0.998895(11) 0.207142(9) -0.300992(13) 0.05180(4) Uani 1 1 d . . . H42 H 1.0001 0.1965 -0.3392 0.062 Uiso 1 1 calc R . . C43 C 1.051569(5) 0.253029(4) -0.331369(5) 0.05180(4) Uani 1 1 d G . . C44 C 1.102670(5) 0.255234(5) -0.316632(7) 0.05180(4) Uani 1 1 d G . . H44 H 1.1166 0.2462 -0.2795 0.062 Uiso 1 1 calc R . . C45 C 1.133432(6) 0.270600(7) -0.356232(9) 0.05180(4) Uani 1 1 d G . . H45 H 1.1684 0.2721 -0.3462 0.062 Uiso 1 1 calc R . . C46 C 1.113093(8) 0.283761(7) -0.410569(9) 0.05180(4) Uani 1 1 d G . . H46 H 1.1341 0.2943 -0.4376 0.062 Uiso 1 1 calc R . . C47 C 1.061992(8) 0.281556(7) -0.425307(7) 0.05180(4) Uani 1 1 d G . . H47 H 1.0481 0.2906 -0.4624 0.062 Uiso 1 1 calc R . . C48 C 1.031229(6) 0.266190(5) -0.385708(6) 0.05180(4) Uani 1 1 d G . . H48 H 0.9963 0.2647 -0.3958 0.062 Uiso 1 1 calc R . . C49 C 0.754724(11) 0.051927(9) -0.121552(13) 0.05180(1) Uani 1 1 d . . . C50 C 0.733546(11) 0.079488(9) -0.148864(12) 0.05180(1) Uani 1 1 d . . . H50 H 0.7529 0.1001 -0.1512 0.062 Uiso 1 1 calc R . . C51 C 0.687444(11) 0.079863(10) -0.172761(12) 0.05180(1) Uani 1 1 d . . . H51 H 0.6734 0.1007 -0.1896 0.062 Uiso 1 1 calc R . . C52 C 0.657785(11) 0.047870(9) -0.173311(13) 0.05180(1) Uani 1 1 d . . . H52 H 0.6248 0.0468 -0.1919 0.062 Uiso 1 1 calc R . . C53 C 0.679134(11) 0.020810(9) -0.146887(12) 0.05180(1) Uani 1 1 d . . . H53 H 0.6606 -0.0002 -0.1453 0.062 Uiso 1 1 calc R . . C54 C 0.728299(11) 0.021389(10) -0.120737(13) 0.05180(1) Uani 1 1 d . . . H54 H 0.7430 0.0011 -0.1028 0.062 Uiso 1 1 calc R . . C55 C 0.840259(11) 0.034853(9) -0.119608(13) 0.05180(1) Uani 1 1 d . . . H55 H 0.8331 0.0203 -0.1535 0.062 Uiso 1 1 calc R . . C56 C 0.888675(4) 0.039123(4) -0.091798(5) 0.05289(11) Uani 1 1 d G . . N10 N 0.892388(6) 0.057463(4) -0.038138(6) 0.04760(4) Uani 1 1 d G . . C57 C 0.937219(7) 0.057901(6) -0.002748(7) 0.03260(8) Uani 1 1 d GU . . H57 H 0.9398 0.0704 0.0339 0.039 Uiso 1 1 calc R . . C58 C 0.978336(5) 0.039999(8) -0.021018(8) 0.04728(10) Uani 1 1 d G . . C59 C 0.974623(5) 0.021659(7) -0.074678(9) 0.16002(17) Uani 1 1 d G . . H59 H 1.0027 0.0094 -0.0872 0.192 Uiso 1 1 calc R . . C60 C 0.929793(5) 0.021221(5) -0.110069(7) 0.05188(4) Uani 1 1 d GU . . H60 H 0.9273 0.0087 -0.1467 0.062 Uiso 1 1 calc R . . C61 C 1.014869(11) 0.283859(10) 0.028771(13) 0.05188(4) Uani 1 1 d . . . C62 C 0.993091(11) 0.270487(9) 0.077934(13) 0.05188(4) Uani 1 1 d U . . H62 H 0.9604 0.2610 0.0735 0.062 Uiso 1 1 calc R . . C63 C 1.062623(11) 0.286692(10) 0.141441(13) 0.05188(4) Uani 1 1 d . . . C64 C 1.083420(11) 0.303429(9) 0.092215(13) 0.05188(4) Uani 1 1 d . . . H64 H 1.1120 0.3179 0.0989 0.062 Uiso 1 1 calc R . . C65 C 1.061258(10) 0.298422(9) 0.033545(13) 0.05188(4) Uani 1 1 d . . . H65 H 1.0778 0.3049 -0.0008 0.062 Uiso 1 1 calc R . . C66 C 1.084091(12) 0.288594(11) 0.203092(13) 0.06196(5) Uani 1 1 d . . . H66 H 1.1164 0.2979 0.2132 0.074 Uiso 1 1 calc R . . C67 C 1.077384(11) 0.280403(11) 0.304633(13) 0.06196(5) Uani 1 1 d . . . C68 C 1.071839(11) 0.308177(11) 0.338360(13) 0.06196(5) Uani 1 1 d . . . H68 H 1.0522 0.3272 0.3231 0.074 Uiso 1 1 calc R . . C69 C 1.094733(11) 0.309471(11) 0.396197(13) 0.06196(5) Uani 1 1 d . . . H69 H 1.0936 0.3299 0.4198 0.074 Uiso 1 1 calc R . . C70 C 1.119572(11) 0.279517(10) 0.418509(14) 0.06196(5) Uani 1 1 d . . . H70 H 1.1334 0.2794 0.4589 0.074 Uiso 1 1 calc R . . C71 C 1.124066(11) 0.253230(11) 0.387382(13) 0.06196(5) Uani 1 1 d . . . H71 H 1.1407 0.2331 0.4034 0.074 Uiso 1 1 calc R . . C72 C 1.103715(11) 0.254158(11) 0.327690(13) 0.06196(5) Uani 1 1 d . . . H72 H 1.1093 0.2348 0.3027 0.074 Uiso 1 1 calc R . . C73 C 0.301786(7) 0.431562(5) 0.521916(10) 0.10579(8) Uani 1 1 d G . . C74 C 0.255151(8) 0.445199(6) 0.531406(14) 0.10579(8) Uani 1 1 d G . . H74 H 0.2316 0.4315 0.5506 0.127 Uiso 1 1 calc R . . C75 C 0.242911(11) 0.478821(7) 0.512751(18) 0.10579(8) Uani 1 1 d G . . H75 H 0.2110 0.4881 0.5192 0.127 Uiso 1 1 calc R . . C76 C 0.277306(14) 0.498807(6) 0.484606(17) 0.10579(8) Uani 1 1 d G . . H76 H 0.2689 0.5218 0.4719 0.127 Uiso 1 1 calc R . . C77 C 0.323941(13) 0.485171(6) 0.475116(15) 0.10579(8) Uani 1 1 d G . . H77 H 0.3474 0.4988 0.4559 0.127 Uiso 1 1 calc R . . C78 C 0.336182(9) 0.451548(6) 0.493770(13) 0.10579(8) Uani 1 1 d G . . H78 H 0.3681 0.4422 0.4873 0.127 Uiso 1 1 calc R . . C79 C 0.339353(9) 0.393652(8) 0.588113(14) 0.05109(10) Uani 1 1 d . . . H79 H 0.3439 0.4122 0.6160 0.061 Uiso 1 1 calc R . . C80 C 0.352807(9) 0.358239(8) 0.603908(12) 0.03998(9) Uani 1 1 d . . . C81 C 0.362394(8) 0.302244(7) 0.563469(12) 0.03127(5) Uani 1 1 d . . . H81 H 0.3618 0.2872 0.5297 0.038 Uiso 1 1 calc R . . C82 C 0.373668(8) 0.288142(8) 0.620010(10) 0.03163(8) Uani 1 1 d . . . C83 C 0.379646(12) 0.309260(9) 0.669182(17) 0.06665(12) Uani 1 1 d . . . H83 H 0.3920 0.3004 0.7071 0.080 Uiso 1 1 calc R . . C84 C 0.366099(16) 0.346766(10) 0.661283(17) 0.07807(14) Uani 1 1 d . . . H84 H 0.3666 0.3621 0.6946 0.094 Uiso 1 1 calc R . . C85 C 0.382376(10) 0.249227(8) 0.629670(11) 0.03779(3) Uani 1 1 d . . . C86 C 0.428294(10) 0.238217(8) 0.660528(11) 0.03779(3) Uani 1 1 d . . . H86 H 0.4535 0.2548 0.6719 0.045 Uiso 1 1 calc R . . C87 C 0.395533(10) 0.181026(8) 0.656251(11) 0.03779(3) Uani 1 1 d . . . C88 C 0.353756(10) 0.191569(8) 0.620860(11) 0.03779(3) Uani 1 1 d . . . H88 H 0.3288 0.1755 0.6067 0.045 Uiso 1 1 calc R . . C89 C 0.350070(10) 0.225540(8) 0.607372(11) 0.03779(3) Uani 1 1 d . . . H89 H 0.3230 0.2330 0.5806 0.045 Uiso 1 1 calc R . . C90 C 0.410057(12) 0.145563(10) 0.676862(14) 0.05817(4) Uani 1 1 d . . . H90 H 0.3897 0.1261 0.6656 0.070 Uiso 1 1 calc R . . C91 C 0.461470(5) 0.108025(4) 0.732110(6) 0.05817(4) Uani 1 1 d G . . C92 C 0.493303(6) 0.087211(5) 0.701518(8) 0.05817(4) Uani 1 1 d G . . H92 H 0.5059 0.0954 0.6656 0.070 Uiso 1 1 calc R . . C93 C 0.506715(8) 0.054436(5) 0.723492(11) 0.05817(4) Uani 1 1 d G . . H93 H 0.5285 0.0402 0.7026 0.070 Uiso 1 1 calc R . . C94 C 0.488294(9) 0.042475(5) 0.776059(11) 0.05817(4) Uani 1 1 d G . . H94 H 0.4975 0.0201 0.7911 0.070 Uiso 1 1 calc R . . C95 C 0.456460(10) 0.063289(5) 0.806652(9) 0.05817(4) Uani 1 1 d G . . H95 H 0.4439 0.0551 0.8426 0.070 Uiso 1 1 calc R . . C96 C 0.443048(7) 0.096064(5) 0.784678(7) 0.05817(4) Uani 1 1 d G . . H96 H 0.4213 0.1103 0.8056 0.070 Uiso 1 1 calc R . . C97 C 0.225738(6) 0.349078(5) 0.532422(8) 0.08897(6) Uani 1 1 d G . . C98 C 0.187328(7) 0.371392(6) 0.512322(11) 0.08897(6) Uani 1 1 d G . . H98 H 0.1831 0.3776 0.4712 0.107 Uiso 1 1 calc R . . C99 C 0.155123(9) 0.384582(8) 0.552409(14) 0.08897(6) Uani 1 1 d G . . H99 H 0.1289 0.3998 0.5387 0.107 Uiso 1 1 calc R . . C100 C 0.161329(10) 0.375459(10) 0.612595(13) 0.08897(6) Uani 1 1 d G . . H100 H 0.1393 0.3845 0.6400 0.107 Uiso 1 1 calc R . . C101 C 0.199739(10) 0.353145(9) 0.632695(9) 0.08897(6) Uani 1 1 d G . . H101 H 0.2040 0.3469 0.6738 0.107 Uiso 1 1 calc R . . C102 C 0.231943(8) 0.339955(7) 0.592609(9) 0.08897(6) Uani 1 1 d G . . H102 H 0.2582 0.3247 0.6063 0.107 Uiso 1 1 calc R . . C103 C 0.261802(9) 0.306246(8) 0.480728(12) 0.04042(3) Uani 1 1 d . . . H103 H 0.2356 0.2919 0.4928 0.049 Uiso 1 1 calc R . . C104 C 0.298522(9) 0.291796(8) 0.444760(12) 0.04042(3) Uani 1 1 d . . . C105 C 0.366831(9) 0.309892(8) 0.394463(12) 0.04042(3) Uani 1 1 d . . . H105 H 0.3881 0.3277 0.3817 0.049 Uiso 1 1 calc R . . C106 C 0.371698(9) 0.275622(8) 0.370356(12) 0.04042(3) Uani 1 1 d . . . C107 C 0.339110(9) 0.251866(8) 0.382923(12) 0.04042(3) Uani 1 1 d . . . H107 H 0.3413 0.2303 0.3625 0.049 Uiso 1 1 calc R . . C108 C 0.300044(9) 0.254248(8) 0.424160(12) 0.04042(3) Uani 1 1 d . . . H108 H 0.2794 0.2358 0.4360 0.049 Uiso 1 1 calc R . . C109 C 0.411033(10) 0.266212(8) 0.323714(11) 0.04071(4) Uani 1 1 d . . . C110 C 0.435300(9) 0.235849(8) 0.330414(11) 0.04071(4) Uani 1 1 d . . . H110 H 0.4318 0.2218 0.3647 0.049 Uiso 1 1 calc R . . C111 C 0.471289(10) 0.248031(8) 0.241420(11) 0.04071(4) Uani 1 1 d . . . C112 C 0.449559(9) 0.278323(8) 0.236579(11) 0.04071(4) Uani 1 1 d . . . H112 H 0.4567 0.2937 0.2051 0.049 Uiso 1 1 calc R . . C113 C 0.417536(10) 0.287653(9) 0.275501(10) 0.04071(4) Uani 1 1 d . . . H113 H 0.3993 0.3088 0.2704 0.049 Uiso 1 1 calc R . . C114 C 0.506140(9) 0.232893(7) 0.197870(10) 0.02855(8) Uani 1 1 d . . . H114 H 0.5163 0.2454 0.1642 0.034 Uiso 1 1 calc R . . C115 C 0.552425(10) 0.187208(10) 0.169643(11) 0.05317(5) Uani 1 1 d . . . C116 C 0.601787(10) 0.180664(10) 0.182651(11) 0.05317(5) Uani 1 1 d . . . H116 H 0.6178 0.1888 0.2193 0.064 Uiso 1 1 calc R . . C117 C 0.628620(10) 0.162587(10) 0.143835(11) 0.05317(5) Uani 1 1 d . . . H117 H 0.6630 0.1581 0.1539 0.064 Uiso 1 1 calc R . . C118 C 0.606467(10) 0.150824(10) 0.090478(11) 0.05317(5) Uani 1 1 d . . . H118 H 0.6254 0.1376 0.0643 0.064 Uiso 1 1 calc R . . C119 C 0.555788(10) 0.158131(10) 0.074028(12) 0.05317(5) Uani 1 1 d . . . H119 H 0.5407 0.1504 0.0365 0.064 Uiso 1 1 calc R . . C120 C 0.528887(10) 0.176148(10) 0.112077(11) 0.05317(5) Uani 1 1 d . . . H120 H 0.4949 0.1816 0.1013 0.064 Uiso 1 1 calc R . . C121 C 0.256301(11) 0.385125(12) 0.378331(16) 0.07710(7) Uani 1 1 d . . . C122 C 0.234744(12) 0.352386(12) 0.354815(16) 0.07710(7) Uani 1 1 d . . . H122 H 0.2520 0.3309 0.3597 0.093 Uiso 1 1 calc R . . C123 C 0.183468(12) 0.354899(12) 0.322453(16) 0.07710(7) Uani 1 1 d . . . H123 H 0.1684 0.3348 0.3042 0.093 Uiso 1 1 calc R . . C124 C 0.162458(12) 0.381123(12) 0.319763(16) 0.07710(7) Uani 1 1 d . . . H124 H 0.1314 0.3814 0.2964 0.093 Uiso 1 1 calc R . . C125 C 0.179257(14) 0.415696(13) 0.35001(3) 0.1296(2) Uani 1 1 d . . . H125 H 0.1574 0.4349 0.3535 0.155 Uiso 1 1 calc R . . C126 C 0.226537(14) 0.416267(11) 0.37060(2) 0.10604(17) Uani 1 1 d . . . H126 H 0.2416 0.4380 0.3808 0.127 Uiso 1 1 calc R . . C127 C 0.335174(11) 0.399335(8) 0.381644(15) 0.06619(11) Uani 1 1 d . . . H127 H 0.3278 0.4095 0.3433 0.079 Uiso 1 1 calc R . . C128 C 0.386874(11) 0.399769(9) 0.413463(15) 0.05929(5) Uani 1 1 d . . . C129 C 0.432910(11) 0.381577(9) 0.494290(16) 0.05929(5) Uani 1 1 d . . . H129 H 0.4352 0.3686 0.5305 0.071 Uiso 1 1 calc R . . C130 C 0.473849(11) 0.400158(9) 0.480095(15) 0.05929(5) Uani 1 1 d . . . C131 C 0.473038(11) 0.416868(9) 0.427246(15) 0.05929(5) Uani 1 1 d . . . H131 H 0.5025 0.4263 0.4128 0.071 Uiso 1 1 calc R . . C132 C 0.428398(11) 0.419569(9) 0.395916(16) 0.05929(5) Uani 1 1 d . . . H132 H 0.4245 0.4346 0.3622 0.071 Uiso 1 1 calc R . . C133 C 0.577396(5) 0.157027(5) 0.803561(6) 0.08396(8) Uani 1 1 d G . . C134 C 0.607329(7) 0.183323(6) 0.829411(8) 0.08396(8) Uani 1 1 d G . . H134 H 0.6149 0.2032 0.8065 0.101 Uiso 1 1 calc R . . C135 C 0.626200(9) 0.180593(8) 0.888799(8) 0.08396(8) Uani 1 1 d G . . H135 H 0.6467 0.1986 0.9065 0.101 Uiso 1 1 calc R . . C136 C 0.615137(10) 0.151566(9) 0.922338(7) 0.08396(8) Uani 1 1 d G . . H136 H 0.6280 0.1497 0.9629 0.101 Uiso 1 1 calc R . . C137 C 0.585203(10) 0.125269(7) 0.896489(8) 0.08396(8) Uani 1 1 d G . . H137 H 0.5776 0.1054 0.9194 0.101 Uiso 1 1 calc R . . C138 C 0.566333(8) 0.127999(6) 0.837100(8) 0.04923(4) Uani 1 1 d G . . H138 H 0.5459 0.1100 0.8194 0.059 Uiso 1 1 calc R . . C139 C 0.584691(11) 0.147942(9) 0.701702(11) 0.04923(4) Uani 1 1 d . . . H139 H 0.6175 0.1393 0.7112 0.059 Uiso 1 1 calc R . . C140 C 0.565078(11) 0.150556(9) 0.640636(12) 0.04923(4) Uani 1 1 d . . . C141 C 0.495406(11) 0.166253(9) 0.582080(12) 0.04923(4) Uani 1 1 d . . . H141 H 0.4628 0.1760 0.5779 0.059 Uiso 1 1 calc R . . C142 C 0.515867(11) 0.153515(9) 0.529817(11) 0.04923(4) Uani 1 1 d . . . C143 C 0.564654(10) 0.141183(9) 0.535240(12) 0.04923(4) Uani 1 1 d . . . H143 H 0.5796 0.1324 0.5012 0.059 Uiso 1 1 calc R . . C144 C 0.590980(11) 0.141806(9) 0.590200(11) 0.04923(4) Uani 1 1 d . . . H144 H 0.6256 0.1365 0.5942 0.059 Uiso 1 1 calc R . . C147 C 0.74875(2) 0.28364(2) 0.22618(3) 0.15434(4) Uani 1 1 d . . . C148 C 0.75416(2) 0.15682(2) 0.27218(3) 0.15434(4) Uani 1 1 d . . . C149 C 0.72102(2) 0.11862(2) 0.50203(3) 0.15434(4) Uani 1 1 d . . . C150 C 0.62617(2) 0.03568(2) 0.37294(3) 0.15434(4) Uani 1 1 d . . . N1 N 0.820693(9) 0.041144(8) 0.040668(12) 0.05945(9) Uani 1 1 d . . . N2 N 0.857231(8) 0.100886(7) 0.057398(9) 0.04760(4) Uani 1 1 d . . . N3 N 0.933157(7) 0.233482(7) 0.172401(9) 0.03569(3) Uani 1 1 d . . . N4 N 0.949734(7) 0.295525(7) 0.208185(9) 0.03569(3) Uani 1 1 d . . . N5 N 0.762701(8) 0.101814(8) -0.006646(11) 0.05858(9) Uani 1 1 d . . . N6 N 0.833622(7) 0.123001(6) -0.068556(9) 0.03708(7) Uani 1 1 d . . . N7 N 0.967203(7) 0.212248(7) -0.211960(9) 0.04369(8) Uani 1 1 d . . . N8 N 1.022264(9) 0.236154(8) -0.289006(10) 0.05180(4) Uani 1 1 d . . . N9 N 0.804280(8) 0.053568(7) -0.093363(9) 0.04760(4) Uani 1 1 d . . . N11 N 1.019640(9) 0.271008(8) 0.134115(10) 0.05188(4) Uani 1 1 d . . . N12 N 1.058253(8) 0.277521(7) 0.240601(9) 0.04760(4) Uani 1 1 d . . . N13 N 0.320893(7) 0.398543(6) 0.534107(9) 0.03051(6) Uani 1 1 d U . . N14 N 0.352435(7) 0.335681(6) 0.554416(9) 0.03127(5) Uani 1 1 d . . . N15 N 0.435650(8) 0.203736(6) 0.673546(9) 0.03779(3) Uani 1 1 d . . . N16 N 0.450983(9) 0.141741(8) 0.710404(12) 0.05817(4) Uani 1 1 d . . . N17 N 0.263736(8) 0.336916(6) 0.496189(9) 0.03370(6) Uani 1 1 d U . . N18 N 0.334673(7) 0.317788(7) 0.433039(10) 0.04042(3) Uani 1 1 d . . . N19 N 0.463787(8) 0.225913(7) 0.288991(9) 0.04071(4) Uani 1 1 d . . . N20 N 0.520705(7) 0.201733(6) 0.210517(8) 0.02763(6) Uani 1 1 d . . . N21 N 0.304074(7) 0.384972(6) 0.408890(11) 0.04361(8) Uani 1 1 d . . . N22 N 0.390397(7) 0.380727(6) 0.460466(10) 0.03926(7) Uani 1 1 d . . . N23 N 0.518483(7) 0.165482(6) 0.635331(8) 0.02958(6) Uani 1 1 d U . . N24 N 0.557381(7) 0.157387(6) 0.743517(9) 0.03562(7) Uani 1 1 d U . . N27 N 0.687178(14) 0.059159(11) 0.457736(17) 0.10584(3) Uani 1 1 d . . . N28 N 0.775212(11) 0.225174(8) 0.282644(14) 0.11851(3) Uani 1 1 d D . . C1A C 0.687497(15) 0.223581(9) 0.045693(14) 0.06612(12) Uani 1 1 d . . . C2A C 0.65344(2) 0.24786(2) 0.07704(2) 0.1462(3) Uani 1 1 d . . . H2A1 H 0.6719 0.2688 0.0900 0.219 Uiso 1 1 calc R . . H2A2 H 0.6415 0.2361 0.1120 0.219 Uiso 1 1 calc R . . H2A3 H 0.6249 0.2543 0.0493 0.219 Uiso 1 1 calc R . . C3A C 0.813651(14) 0.214676(15) 0.44964(2) 0.1317(2) Uani 1 1 d . . . C4A C 0.850109(19) 0.196404(10) 0.419798(19) 0.11157(18) Uani 1 1 d . . . H4A1 H 0.8657 0.1787 0.4466 0.167 Uiso 1 1 calc R . . H4A2 H 0.8757 0.2127 0.4081 0.167 Uiso 1 1 calc R . . H4A3 H 0.8343 0.1851 0.3839 0.167 Uiso 1 1 calc R . . N1A N 0.715890(16) 0.206935(10) 0.021502(16) 0.10089(15) Uani 1 1 d . . . N2A N 0.790004(13) 0.231029(12) 0.476615(18) 0.11430(16) Uani 1 1 d . . . C5B C 0.50101(2) 0.356072(16) 0.32389(2) 0.12966(13) Uani 1 1 d . . . N3B N 0.504557(17) 0.337717(13) 0.384697(17) 0.12966(13) Uani 1 1 d . . . C6B C 0.49410(2) 0.365927(16) 0.26562(2) 0.12966(13) Uani 1 1 d . . . H6B1 H 0.4926 0.3452 0.2400 0.194 Uiso 1 1 calc R . . H6B2 H 0.5219 0.3807 0.2555 0.194 Uiso 1 1 calc R . . H6B3 H 0.4628 0.3789 0.2593 0.194 Uiso 1 1 calc R . . C7A C 0.312853(15) 0.368164(10) 0.24175(2) 0.09834(16) Uani 1 1 d . . . C8A C 0.26503(2) 0.37257(3) 0.20598(3) 0.2015(4) Uani 1 1 d . . . H8A1 H 0.2418 0.3544 0.2166 0.302 Uiso 1 1 calc R . . H8A2 H 0.2705 0.3708 0.1633 0.302 Uiso 1 1 calc R . . H8A3 H 0.2510 0.3954 0.2142 0.302 Uiso 1 1 calc R . . N4A N 0.345039(18) 0.362733(12) 0.26253(3) 0.1860(3) Uani 1 1 d . . . C9A C 0.595758(16) 0.315609(10) 0.157327(13) 0.13277(14) Uani 1 1 d D . . C10A C 0.616370(16) 0.341866(10) 0.116833(13) 0.13277(14) Uani 1 1 d D . . H10A H 0.5980 0.3408 0.0774 0.199 Uiso 1 1 calc R . . H10B H 0.6517 0.3369 0.1128 0.199 Uiso 1 1 calc R . . H10C H 0.6130 0.3652 0.1338 0.199 Uiso 1 1 calc R . . N5A N 0.574867(15) 0.302504(15) 0.182915(13) 0.13277(14) Uani 1 1 d . . . O5 O 0.683013(10) 0.239846(9) 0.252197(13) 0.11851(3) Uani 1 1 d . . . O6 O 0.728309(9) 0.272549(7) 0.333739(12) 0.11851(3) Uani 1 1 d D . . O7 O 0.832928(10) 0.187059(10) 0.246599(13) 0.11851(3) Uani 1 1 d . . . O8 O 0.753174(10) 0.194673(9) 0.183491(13) 0.11851(3) Uani 1 1 d . . . O9 O 0.770137(11) 0.082019(9) 0.427691(13) 0.10584(3) Uani 1 1 d . . . O10 O 0.694809(11) 0.112461(9) 0.387984(13) 0.10584(3) Uani 1 1 d . . . O11 O 0.605688(11) 0.086746(9) 0.427671(13) 0.10584(3) Uani 1 1 d . . . O12 O 0.613246(12) 0.033592(9) 0.484664(14) 0.10584(3) Uani 1 1 d . . . F5 F 0.795217(13) 0.294505(11) 0.237502(15) 0.15434(4) Uani 1 1 d . . . F6 F 0.739704(13) 0.273273(11) 0.164077(15) 0.15434(4) Uani 1 1 d . . . F7 F 0.716615(12) 0.312281(11) 0.221821(15) 0.15434(4) Uani 1 1 d . . . F8 F 0.702630(13) 0.160495(11) 0.276936(15) 0.15434(4) Uani 1 1 d . . . F9 F 0.763840(13) 0.159151(11) 0.331833(15) 0.15434(4) Uani 1 1 d . . . F10 F 0.769415(13) 0.129112(11) 0.258866(15) 0.15434(4) Uani 1 1 d . . . F11 F 0.746020(13) 0.101539(11) 0.546946(15) 0.15434(4) Uani 1 1 d . . . F12 F 0.678954(13) 0.136000(11) 0.514277(14) 0.15434(4) Uani 1 1 d . . . F13 F 0.753300(13) 0.145773(11) 0.486903(15) 0.15434(4) Uani 1 1 d . . . F14 F 0.648333(13) 0.002379(11) 0.385912(15) 0.15434(4) Uani 1 1 d . . . F15 F 0.583764(13) 0.021787(11) 0.362711(15) 0.15434(4) Uani 1 1 d . . . F16 F 0.645389(13) 0.051343(11) 0.334354(15) 0.15434(4) Uani 1 1 d . . . S1 S 1.000721(6) 0.190898(3) 0.009062(6) 0.07410(4) Uani 0.50 1 d PG A -1 O1 O 1.047402(6) 0.204247(5) 0.002531(9) 0.07410(4) Uani 0.50 1 d PG A -1 C145 C 0.999223(9) 0.149157(4) -0.028730(9) 0.07410(4) Uani 0.50 1 d PG A -1 F1B F 0.956043(11) 0.132389(5) -0.026982(12) 0.07410(4) Uani 0.50 1 d PG A -1 F1 F 1.007251(12) 0.152333(6) -0.085902(8) 0.07410(4) Uani 0.50 1 d PG A -1 F1A F 1.034365(11) 0.128706(4) -0.003387(12) 0.07410(4) Uani 0.50 1 d PG A -1 O1A O 0.988773(8) 0.182069(5) 0.068500(7) 0.07410(4) Uani 0.50 1 d PG A -1 O1B O 0.958954(7) 0.208906(5) -0.024990(9) 0.07410(4) Uani 0.50 1 d PG A -1 S2 S 0.497450(6) 0.246827(3) 0.510847(6) 0.06438(4) Uani 0.50 1 d PG B -1 C146 C 0.502168(9) 0.287747(4) 0.473429(8) 0.06438(4) Uani 0.50 1 d PG B -1 O2 O 0.454706(6) 0.231231(5) 0.487832(8) 0.06438(4) Uani 0.50 1 d PG B -1 F2B F 0.541576(11) 0.306747(5) 0.492714(11) 0.06438(4) Uani 0.50 1 d PG B -1 F2 F 0.505948(11) 0.282529(5) 0.415679(8) 0.06438(4) Uani 0.50 1 d PG B -1 F2A F 0.462064(11) 0.307018(4) 0.479210(10) 0.06438(4) Uani 0.50 1 d PG B -1 O2A O 0.495838(8) 0.258270(4) 0.574701(6) 0.06438(4) Uani 0.50 1 d PG B -1 O2B O 0.544710(6) 0.230401(5) 0.502309(8) 0.06438(4) Uani 0.50 1 d PG B -1 S3 S 0.724636(4) 0.248038(4) 0.270085(6) 0.11851(3) Uani 1 1 d . . . S4 S 0.777315(4) 0.189833(4) 0.234962(6) 0.11851(3) Uani 1 1 d . . . S5 S 0.719324(5) 0.093617(4) 0.437036(6) 0.10584(3) Uani 1 1 d . . . S6 S 0.630559(5) 0.057930(4) 0.443681(6) 0.10584(3) Uani 1 1 d . . . Fe1 Fe 0.827088(1) 0.078908(1) -0.020035(2) 0.03902(1) Uani 1 1 d . . . Fe2 Fe 0.995114(1) 0.255245(1) 0.211729(2) 0.03516(1) Uani 1 1 d . . . Fe3 Fe 0.327652(1) 0.359422(1) 0.480304(2) 0.03920(1) Uani 1 1 d . . . Fe4 Fe 0.495367(1) 0.182955(1) 0.711475(1) 0.03888(1) 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 C1 0.13944(15) 0.06024(12) 0.12474(14) 0.00970(11) 0.00297(13) -0.03639(10) C2 0.13944(15) 0.06024(12) 0.12474(14) 0.00970(11) 0.00297(13) -0.03639(10) C3 0.13944(15) 0.06024(12) 0.12474(14) 0.00970(11) 0.00297(13) -0.03639(10) C4 0.13944(15) 0.06024(12) 0.12474(14) 0.00970(11) 0.00297(13) -0.03639(10) C5 0.13944(15) 0.06024(12) 0.12474(14) 0.00970(11) 0.00297(13) -0.03639(10) C6 0.13944(15) 0.06024(12) 0.12474(14) 0.00970(11) 0.00297(13) -0.03639(10) C7 0.06956(16) 0.05148(18) 0.01918(12) 0.01277(12) 0.02389(11) 0.02933(14) C8 0.02926(6) 0.06129(9) 0.02191(5) 0.00831(6) -0.00548(4) -0.00011(6) C9 0.02926(6) 0.06129(9) 0.02191(5) 0.00831(6) -0.00548(4) -0.00011(6) C10 0.02926(6) 0.06129(9) 0.02191(5) 0.00831(6) -0.00548(4) -0.00011(6) C11 0.02926(6) 0.06129(9) 0.02191(5) 0.00831(6) -0.00548(4) -0.00011(6) C12 0.02926(6) 0.06129(9) 0.02191(5) 0.00831(6) -0.00548(4) -0.00011(6) C13 0.02460(4) 0.05561(6) 0.02731(4) 0.00531(4) 0.00498(3) 0.00211(4) C14 0.02460(4) 0.05561(6) 0.02731(4) 0.00531(4) 0.00498(3) 0.00211(4) C15 0.02460(4) 0.05561(6) 0.02731(4) 0.00531(4) 0.00498(3) 0.00211(4) C16 0.02460(4) 0.05561(6) 0.02731(4) 0.00531(4) 0.00498(3) 0.00211(4) C17 0.02460(4) 0.05561(6) 0.02731(4) 0.00531(4) 0.00498(3) 0.00211(4) C18 0.02460(4) 0.05561(6) 0.02731(4) 0.00531(4) 0.00498(3) 0.00211(4) C19 0.05483(17) 0.02726(17) 0.0720(2) -0.00057(15) -0.01348(15) -0.01187(14) C20 0.0803(2) 0.0623(2) 0.0712(2) -0.00762(19) 0.01646(18) -0.02068(19) C21 0.0614(2) 0.0618(3) 0.1385(3) -0.0184(3) 0.0139(2) -0.0190(2) C22 0.03077(17) 0.1380(4) 0.1213(3) -0.0565(3) -0.02282(18) 0.0169(2) C23 0.04884(19) 0.1298(3) 0.1150(2) -0.09448(18) -0.01296(17) 0.0082(2) C24 0.03816(14) 0.1176(3) 0.08086(19) -0.04619(19) 0.03596(13) -0.03145(17) C25 0.02134(11) 0.03883(15) 0.03379(12) 0.00389(11) 0.00293(9) -0.00038(11) C26 0.04625(17) 0.1295(3) 0.05505(18) 0.0347(2) 0.01030(14) 0.0170(2) C27 0.07200(10) 0.08789(14) 0.10718(12) 0.02475(12) 0.02964(9) -0.02950(10) C28 0.07200(10) 0.08789(14) 0.10718(12) 0.02475(12) 0.02964(9) -0.02950(10) C29 0.07200(10) 0.08789(14) 0.10718(12) 0.02475(12) 0.02964(9) -0.02950(10) C30 0.07200(10) 0.08789(14) 0.10718(12) 0.02475(12) 0.02964(9) -0.02950(10) C31 0.03483(5) 0.05522(8) 0.04317(6) 0.01493(6) 0.00151(5) 0.00719(6) C32 0.03483(5) 0.05522(8) 0.04317(6) 0.01493(6) 0.00151(5) 0.00719(6) C33 0.03483(5) 0.05522(8) 0.04317(6) 0.01493(6) 0.00151(5) 0.00719(6) C34 0.03483(5) 0.05522(8) 0.04317(6) 0.01493(6) 0.00151(5) 0.00719(6) C35 0.03483(5) 0.05522(8) 0.04317(6) 0.01493(6) 0.00151(5) 0.00719(6) C36 0.03483(5) 0.05522(8) 0.04317(6) 0.01493(6) 0.00151(5) 0.00719(6) C37 0.04311(14) 0.04703(18) 0.02249(13) -0.00096(12) 0.00119(11) -0.00096(13) C38 0.04190(14) 0.0556(2) 0.02739(14) 0.00719(13) -0.00275(11) -0.00130(14) C39 0.04836(16) 0.0549(2) 0.03324(14) -0.00886(14) -0.00217(12) 0.00068(15) C40 0.1232(2) 0.1299(3) 0.06653(18) -0.06085(19) 0.05798(16) -0.0785(2) C41 0.0880(2) 0.0524(2) 0.0719(2) -0.00136(18) 0.02512(17) -0.03278(18) C42 0.04822(5) 0.06334(8) 0.04512(5) 0.00319(6) 0.01177(4) -0.00142(5) C43 0.04822(5) 0.06334(8) 0.04512(5) 0.00319(6) 0.01177(4) -0.00142(5) C44 0.04822(5) 0.06334(8) 0.04512(5) 0.00319(6) 0.01177(4) -0.00142(5) C45 0.04822(5) 0.06334(8) 0.04512(5) 0.00319(6) 0.01177(4) -0.00142(5) C46 0.04822(5) 0.06334(8) 0.04512(5) 0.00319(6) 0.01177(4) -0.00142(5) C47 0.04822(5) 0.06334(8) 0.04512(5) 0.00319(6) 0.01177(4) -0.00142(5) C48 0.04822(5) 0.06334(8) 0.04512(5) 0.00319(6) 0.01177(4) -0.00142(5) C49 0.04822(1) 0.06334(1) 0.04512(1) 0.00319(1) 0.01177(1) -0.00142(1) C50 0.04822(1) 0.06334(1) 0.04512(1) 0.00319(1) 0.01177(1) -0.00142(1) C51 0.04822(1) 0.06334(1) 0.04512(1) 0.00319(1) 0.01177(1) -0.00142(1) C52 0.04822(1) 0.06334(1) 0.04512(1) 0.00319(1) 0.01177(1) -0.00142(1) C53 0.04822(1) 0.06334(1) 0.04512(1) 0.00319(1) 0.01177(1) -0.00142(1) C54 0.04822(1) 0.06334(1) 0.04512(1) 0.00319(1) 0.01177(1) -0.00142(1) C55 0.04822(1) 0.06334(1) 0.04512(1) 0.00319(1) 0.01177(1) -0.00142(1) C56 0.04417(16) 0.0565(2) 0.05666(17) -0.02044(15) -0.00475(14) 0.00490(15) N10 0.04667(6) 0.07411(9) 0.02232(5) -0.00640(6) 0.00454(5) -0.00383(7) C57 0.02869(12) 0.03231(14) 0.03634(13) 0.01079(11) -0.00035(10) -0.00321(11) C58 0.03389(14) 0.0578(2) 0.04901(16) -0.00496(15) -0.00396(12) -0.00373(14) C59 0.1316(3) 0.2435(4) 0.0967(2) -0.1194(2) -0.0436(2) 0.1298(2) C60 0.04052(5) 0.06912(8) 0.04515(6) -0.00263(6) -0.00207(5) 0.00117(6) C61 0.04052(5) 0.06912(8) 0.04515(6) -0.00263(6) -0.00207(5) 0.00117(6) C62 0.04052(5) 0.06912(8) 0.04515(6) -0.00263(6) -0.00207(5) 0.00117(6) C63 0.04052(5) 0.06912(8) 0.04515(6) -0.00263(6) -0.00207(5) 0.00117(6) C64 0.04052(5) 0.06912(8) 0.04515(6) -0.00263(6) -0.00207(5) 0.00117(6) C65 0.04052(5) 0.06912(8) 0.04515(6) -0.00263(6) -0.00207(5) 0.00117(6) C66 0.04779(6) 0.09491(11) 0.04213(6) -0.01646(6) -0.00325(5) -0.00588(7) C67 0.04779(6) 0.09491(11) 0.04213(6) -0.01646(6) -0.00325(5) -0.00588(7) C68 0.04779(6) 0.09491(11) 0.04213(6) -0.01646(6) -0.00325(5) -0.00588(7) C69 0.04779(6) 0.09491(11) 0.04213(6) -0.01646(6) -0.00325(5) -0.00588(7) C70 0.04779(6) 0.09491(11) 0.04213(6) -0.01646(6) -0.00325(5) -0.00588(7) C71 0.04779(6) 0.09491(11) 0.04213(6) -0.01646(6) -0.00325(5) -0.00588(7) C72 0.04779(6) 0.09491(11) 0.04213(6) -0.01646(6) -0.00325(5) -0.00588(7) C73 0.09449(12) 0.05768(11) 0.16341(17) -0.00910(12) -0.00155(12) 0.03410(8) C74 0.09449(12) 0.05768(11) 0.16341(17) -0.00910(12) -0.00155(12) 0.03410(8) C75 0.09449(12) 0.05768(11) 0.16341(17) -0.00910(12) -0.00155(12) 0.03410(8) C76 0.09449(12) 0.05768(11) 0.16341(17) -0.00910(12) -0.00155(12) 0.03410(8) C77 0.09449(12) 0.05768(11) 0.16341(17) -0.00910(12) -0.00155(12) 0.03410(8) C78 0.09449(12) 0.05768(11) 0.16341(17) -0.00910(12) -0.00155(12) 0.03410(8) C79 0.02498(12) 0.05356(19) 0.07539(19) -0.01303(16) 0.00807(12) 0.02458(12) C80 0.02808(13) 0.05275(19) 0.03829(14) -0.00468(14) -0.00274(11) -0.00735(13) C81 0.01349(7) 0.02941(9) 0.05088(9) -0.01872(8) 0.00227(6) 0.00088(7) C82 0.01912(11) 0.05302(18) 0.02353(12) 0.00452(12) 0.00662(9) -0.00824(12) C83 0.06154(19) 0.03812(19) 0.0978(2) 0.02501(18) -0.00957(18) -0.00770(16) C84 0.1239(3) 0.0509(2) 0.0594(2) 0.00762(18) 0.0063(2) -0.0208(2) C85 0.03993(5) 0.04279(7) 0.03055(5) 0.01030(5) 0.00218(4) -0.00709(5) C86 0.03993(5) 0.04279(7) 0.03055(5) 0.01030(5) 0.00218(4) -0.00709(5) C87 0.03993(5) 0.04279(7) 0.03055(5) 0.01030(5) 0.00218(4) -0.00709(5) C88 0.03993(5) 0.04279(7) 0.03055(5) 0.01030(5) 0.00218(4) -0.00709(5) C89 0.03993(5) 0.04279(7) 0.03055(5) 0.01030(5) 0.00218(4) -0.00709(5) C90 0.05436(6) 0.04972(7) 0.07214(7) 0.00891(6) 0.01593(5) 0.00498(6) C91 0.05436(6) 0.04972(7) 0.07214(7) 0.00891(6) 0.01593(5) 0.00498(6) C92 0.05436(6) 0.04972(7) 0.07214(7) 0.00891(6) 0.01593(5) 0.00498(6) C93 0.05436(6) 0.04972(7) 0.07214(7) 0.00891(6) 0.01593(5) 0.00498(6) C94 0.05436(6) 0.04972(7) 0.07214(7) 0.00891(6) 0.01593(5) 0.00498(6) C95 0.05436(6) 0.04972(7) 0.07214(7) 0.00891(6) 0.01593(5) 0.00498(6) C96 0.05436(6) 0.04972(7) 0.07214(7) 0.00891(6) 0.01593(5) 0.00498(6) C97 0.06327(8) 0.09057(13) 0.11963(10) -0.01229(11) 0.04919(7) 0.00502(8) C98 0.06327(8) 0.09057(13) 0.11963(10) -0.01229(11) 0.04919(7) 0.00502(8) C99 0.06327(8) 0.09057(13) 0.11963(10) -0.01229(11) 0.04919(7) 0.00502(8) C100 0.06327(8) 0.09057(13) 0.11963(10) -0.01229(11) 0.04919(7) 0.00502(8) C101 0.06327(8) 0.09057(13) 0.11963(10) -0.01229(11) 0.04919(7) 0.00502(8) C102 0.06327(8) 0.09057(13) 0.11963(10) -0.01229(11) 0.04919(7) 0.00502(8) C103 0.02754(4) 0.04978(7) 0.04338(6) -0.00120(5) -0.00084(4) 0.01355(4) C104 0.02754(4) 0.04978(7) 0.04338(6) -0.00120(5) -0.00084(4) 0.01355(4) C105 0.02754(4) 0.04978(7) 0.04338(6) -0.00120(5) -0.00084(4) 0.01355(4) C106 0.02754(4) 0.04978(7) 0.04338(6) -0.00120(5) -0.00084(4) 0.01355(4) C107 0.02754(4) 0.04978(7) 0.04338(6) -0.00120(5) -0.00084(4) 0.01355(4) C108 0.02754(4) 0.04978(7) 0.04338(6) -0.00120(5) -0.00084(4) 0.01355(4) C109 0.03848(5) 0.06224(8) 0.02113(5) 0.00367(5) 0.00049(4) 0.01693(5) C110 0.03848(5) 0.06224(8) 0.02113(5) 0.00367(5) 0.00049(4) 0.01693(5) C111 0.03848(5) 0.06224(8) 0.02113(5) 0.00367(5) 0.00049(4) 0.01693(5) C112 0.03848(5) 0.06224(8) 0.02113(5) 0.00367(5) 0.00049(4) 0.01693(5) C113 0.03848(5) 0.06224(8) 0.02113(5) 0.00367(5) 0.00049(4) 0.01693(5) C114 0.03159(12) 0.03719(16) 0.01751(11) 0.00643(11) 0.00609(9) -0.00208(11) C115 0.03362(5) 0.10565(11) 0.02107(5) -0.00022(6) 0.00748(4) 0.00280(7) C116 0.03362(5) 0.10565(11) 0.02107(5) -0.00022(6) 0.00748(4) 0.00280(7) C117 0.03362(5) 0.10565(11) 0.02107(5) -0.00022(6) 0.00748(4) 0.00280(7) C118 0.03362(5) 0.10565(11) 0.02107(5) -0.00022(6) 0.00748(4) 0.00280(7) C119 0.03362(5) 0.10565(11) 0.02107(5) -0.00022(6) 0.00748(4) 0.00280(7) C120 0.03362(5) 0.10565(11) 0.02107(5) -0.00022(6) 0.00748(4) 0.00280(7) C121 0.04205(9) 0.09829(16) 0.08497(11) 0.01191(11) -0.03360(8) 0.00370(9) C122 0.04205(9) 0.09829(16) 0.08497(11) 0.01191(11) -0.03360(8) 0.00370(9) C123 0.04205(9) 0.09829(16) 0.08497(11) 0.01191(11) -0.03360(8) 0.00370(9) C124 0.04205(9) 0.09829(16) 0.08497(11) 0.01191(11) -0.03360(8) 0.00370(9) C125 0.0700(2) 0.1021(3) 0.2112(5) 0.0406(3) -0.0243(3) 0.06431(18) C126 0.0712(2) 0.0451(2) 0.1934(4) 0.0073(3) -0.0436(2) 0.03704(17) C127 0.06611(18) 0.03583(17) 0.0894(2) 0.03707(15) -0.04064(15) -0.02653(14) C128 0.04138(7) 0.05003(9) 0.08569(10) 0.02163(8) 0.00005(7) -0.00045(7) C129 0.04138(7) 0.05003(9) 0.08569(10) 0.02163(8) 0.00005(7) -0.00045(7) C130 0.04138(7) 0.05003(9) 0.08569(10) 0.02163(8) 0.00005(7) -0.00045(7) C131 0.04138(7) 0.05003(9) 0.08569(10) 0.02163(8) 0.00005(7) -0.00045(7) C132 0.04138(7) 0.05003(9) 0.08569(10) 0.02163(8) 0.00005(7) -0.00045(7) C133 0.06301(10) 0.14072(18) 0.04729(9) 0.01369(10) -0.00123(7) 0.01139(11) C134 0.06301(10) 0.14072(18) 0.04729(9) 0.01369(10) -0.00123(7) 0.01139(11) C135 0.06301(10) 0.14072(18) 0.04729(9) 0.01369(10) -0.00123(7) 0.01139(11) C136 0.06301(10) 0.14072(18) 0.04729(9) 0.01369(10) -0.00123(7) 0.01139(11) C137 0.06301(10) 0.14072(18) 0.04729(9) 0.01369(10) -0.00123(7) 0.01139(11) C138 0.04844(6) 0.07030(8) 0.03029(5) 0.00170(6) 0.01166(4) 0.01119(6) C139 0.04844(6) 0.07030(8) 0.03029(5) 0.00170(6) 0.01166(4) 0.01119(6) C140 0.04844(6) 0.07030(8) 0.03029(5) 0.00170(6) 0.01166(4) 0.01119(6) C141 0.04844(6) 0.07030(8) 0.03029(5) 0.00170(6) 0.01166(4) 0.01119(6) C142 0.04844(6) 0.07030(8) 0.03029(5) 0.00170(6) 0.01166(4) 0.01119(6) C143 0.04844(6) 0.07030(8) 0.03029(5) 0.00170(6) 0.01166(4) 0.01119(6) C144 0.04844(6) 0.07030(8) 0.03029(5) 0.00170(6) 0.01166(4) 0.01119(6) C147 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) C148 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) C149 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) C150 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) N1 0.05463(14) 0.05803(18) 0.06727(16) -0.01782(14) 0.01492(12) -0.01611(13) N2 0.04667(6) 0.07411(9) 0.02232(5) -0.00640(6) 0.00454(5) -0.00383(7) N3 0.02460(4) 0.05561(6) 0.02731(4) 0.00531(4) 0.00498(3) 0.00211(4) N4 0.02460(4) 0.05561(6) 0.02731(4) 0.00531(4) 0.00498(3) 0.00211(4) N5 0.02965(11) 0.0968(2) 0.04957(14) -0.00903(14) 0.00483(10) -0.02303(13) N6 0.03252(11) 0.04712(15) 0.03195(11) -0.00260(11) 0.00479(9) -0.00884(10) N7 0.01795(10) 0.07487(18) 0.03733(11) 0.02271(11) -0.00375(9) -0.00389(11) N8 0.04822(5) 0.06334(8) 0.04512(5) 0.00319(6) 0.01177(4) -0.00142(5) N9 0.04667(6) 0.07411(9) 0.02232(5) -0.00640(6) 0.00454(5) -0.00383(7) N11 0.04052(5) 0.06912(8) 0.04515(6) -0.00263(6) -0.00207(5) 0.00117(6) N12 0.04667(6) 0.07411(9) 0.02232(5) -0.00640(6) 0.00454(5) -0.00383(7) N13 0.02333(9) 0.03176(12) 0.03661(10) -0.01671(9) 0.00338(8) 0.00084(9) N14 0.01349(7) 0.02941(9) 0.05088(9) -0.01872(8) 0.00227(6) 0.00088(7) N15 0.03993(5) 0.04279(7) 0.03055(5) 0.01030(5) 0.00218(4) -0.00709(5) N16 0.05436(6) 0.04972(7) 0.07214(7) 0.00891(6) 0.01593(5) 0.00498(6) N17 0.04145(11) 0.03634(13) 0.02352(10) -0.00764(9) 0.00389(8) 0.00474(10) N18 0.02754(4) 0.04978(7) 0.04338(6) -0.00120(5) -0.00084(4) 0.01355(4) N19 0.03848(5) 0.06224(8) 0.02113(5) 0.00367(5) 0.00049(4) 0.01693(5) N20 0.02406(9) 0.03942(13) 0.01991(9) -0.00784(9) 0.00485(8) -0.00368(9) N21 0.01703(10) 0.02682(13) 0.08516(16) -0.00382(12) -0.00783(10) 0.01012(9) N22 0.02520(10) 0.02599(12) 0.06563(14) 0.01657(11) -0.00263(10) 0.00866(9) N23 0.02077(9) 0.04181(13) 0.02608(10) 0.01383(9) 0.00131(8) -0.00482(9) N24 0.03024(10) 0.04845(14) 0.02922(10) 0.01103(10) 0.00903(8) -0.00860(10) N27 0.10353(5) 0.10674(6) 0.10636(5) 0.01490(5) 0.00233(4) 0.01580(4) N28 0.08580(3) 0.14636(6) 0.13141(4) 0.05219(4) 0.06008(3) 0.05148(3) C1A 0.1127(3) 0.02896(18) 0.05172(18) 0.00257(15) -0.02592(17) 0.01658(18) C2A 0.1548(5) 0.2084(7) 0.0727(3) -0.0012(4) -0.0074(3) -0.0203(5) C3A 0.0798(2) 0.1275(4) 0.2015(4) -0.0327(3) 0.09928(19) -0.0295(2) C4A 0.2101(4) 0.0349(2) 0.0946(3) 0.0053(2) 0.0431(3) 0.0623(2) N1A 0.1524(3) 0.0517(2) 0.1019(2) -0.01343(19) 0.0313(2) -0.0069(2) N2A 0.0948(2) 0.1078(3) 0.1483(3) 0.0195(2) 0.06102(18) -0.0032(2) C5B 0.1392(2) 0.1424(2) 0.10762(18) -0.05659(19) 0.01168(19) -0.0029(2) N3B 0.1392(2) 0.1424(2) 0.10762(18) -0.05659(19) 0.01168(19) -0.0029(2) C6B 0.1392(2) 0.1424(2) 0.10762(18) -0.05659(19) 0.01168(19) -0.0029(2) C7A 0.1024(2) 0.0408(2) 0.1582(3) 0.0255(2) 0.0516(2) 0.05252(17) C8A 0.1133(4) 0.3043(11) 0.1845(6) 0.0322(7) -0.0037(4) 0.0355(6) N4A 0.1485(3) 0.0755(3) 0.3419(7) 0.0084(4) 0.0692(4) 0.0669(2) C9A 0.13076(19) 0.2358(3) 0.02892(13) 0.00368(16) -0.01211(12) 0.0056(2) C10A 0.13076(19) 0.2358(3) 0.02892(13) 0.00368(16) -0.01211(12) 0.0056(2) N5A 0.13076(19) 0.2358(3) 0.02892(13) 0.00368(16) -0.01211(12) 0.0056(2) O5 0.08580(3) 0.14636(6) 0.13141(4) 0.05219(4) 0.06008(3) 0.05148(3) O6 0.08580(3) 0.14636(6) 0.13141(4) 0.05219(4) 0.06008(3) 0.05148(3) O7 0.08580(3) 0.14636(6) 0.13141(4) 0.05219(4) 0.06008(3) 0.05148(3) O8 0.08580(3) 0.14636(6) 0.13141(4) 0.05219(4) 0.06008(3) 0.05148(3) O9 0.10353(5) 0.10674(6) 0.10636(5) 0.01490(5) 0.00233(4) 0.01580(4) O10 0.10353(5) 0.10674(6) 0.10636(5) 0.01490(5) 0.00233(4) 0.01580(4) O11 0.10353(5) 0.10674(6) 0.10636(5) 0.01490(5) 0.00233(4) 0.01580(4) O12 0.10353(5) 0.10674(6) 0.10636(5) 0.01490(5) 0.00233(4) 0.01580(4) F5 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F6 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F7 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F8 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F9 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F10 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F11 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F12 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F13 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F14 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F15 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) F16 0.14971(6) 0.16842(9) 0.14626(6) 0.01075(6) 0.02025(6) -0.01250(7) S1 0.05676(5) 0.07775(8) 0.08851(8) -0.00929(8) 0.01027(6) 0.01334(9) O1 0.05676(5) 0.07775(8) 0.08851(8) -0.00929(8) 0.01027(6) 0.01334(9) C145 0.05676(5) 0.07775(8) 0.08851(8) -0.00929(8) 0.01027(6) 0.01334(9) F1B 0.05676(5) 0.07775(8) 0.08851(8) -0.00929(8) 0.01027(6) 0.01334(9) F1 0.05676(5) 0.07775(8) 0.08851(8) -0.00929(8) 0.01027(6) 0.01334(9) F1A 0.05676(5) 0.07775(8) 0.08851(8) -0.00929(8) 0.01027(6) 0.01334(9) O1A 0.05676(5) 0.07775(8) 0.08851(8) -0.00929(8) 0.01027(6) 0.01334(9) O1B 0.05676(5) 0.07775(8) 0.08851(8) -0.00929(8) 0.01027(6) 0.01334(9) S2 0.04394(5) 0.07669(7) 0.07074(7) -0.00382(7) -0.00702(5) -0.00671(8) C146 0.04394(5) 0.07669(7) 0.07074(7) -0.00382(7) -0.00702(5) -0.00671(8) O2 0.04394(5) 0.07669(7) 0.07074(7) -0.00382(7) -0.00702(5) -0.00671(8) F2B 0.04394(5) 0.07669(7) 0.07074(7) -0.00382(7) -0.00702(5) -0.00671(8) F2 0.04394(5) 0.07669(7) 0.07074(7) -0.00382(7) -0.00702(5) -0.00671(8) F2A 0.04394(5) 0.07669(7) 0.07074(7) -0.00382(7) -0.00702(5) -0.00671(8) O2A 0.04394(5) 0.07669(7) 0.07074(7) -0.00382(7) -0.00702(5) -0.00671(8) O2B 0.04394(5) 0.07669(7) 0.07074(7) -0.00382(7) -0.00702(5) -0.00671(8) S3 0.08580(3) 0.14636(6) 0.13141(4) 0.05219(4) 0.06008(3) 0.05148(3) S4 0.08580(3) 0.14636(6) 0.13141(4) 0.05219(4) 0.06008(3) 0.05148(3) S5 0.10353(5) 0.10674(6) 0.10636(5) 0.01490(5) 0.00233(4) 0.01580(4) S6 0.10353(5) 0.10674(6) 0.10636(5) 0.01490(5) 0.00233(4) 0.01580(4) Fe1 0.02842(2) 0.05374(3) 0.03467(2) -0.00009(2) 0.00100(1) -0.01023(2) Fe2 0.02848(2) 0.04162(2) 0.03582(2) -0.00405(2) 0.00534(1) 0.00123(2) Fe3 0.03706(2) 0.03459(2) 0.04593(2) -0.00040(2) 0.00309(2) 0.00642(2) Fe4 0.02948(2) 0.06728(3) 0.01997(2) 0.00538(2) 0.00251(1) -0.00502(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 C1 C2 1.3900 . ? C1 C6 1.3900 . ? C1 N1 1.4995(5) . ? 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 C6 1.3900 . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 N1 1.1919(5) . ? C7 C8 1.4821(5) . ? C7 H7 0.9500 . ? C8 N2 1.2902(4) . ? C8 C12 1.3886(5) . ? C9 N2 1.3661(5) . ? C9 C10 1.3823(4) . ? C9 H9 0.9500 . ? C10 C11 1.4109(4) . ? C10 C13 1.4413(5) . ? C11 C12 1.2809(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C17 1.4003(4) . ? C13 C14 1.4039(5) . ? C14 N3 1.2618(5) . ? C14 H14 0.9500 . ? C15 N3 1.2668(4) . ? C15 C16 1.4053(5) . ? C15 C18 1.4475(5) . ? C16 C17 1.3836(5) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 N4 1.2790(5) . ? C18 H18 0.9500 . ? C19 C20 1.3677(6) . ? C19 N4 1.3985(5) . ? C19 C24 1.4787(6) . ? C20 C21 1.4295(6) . ? C20 H20 0.9500 . ? C21 C22 1.3634(7) . ? C21 H21 0.9500 . ? C22 C23 1.2393(6) . ? C22 H22 0.9500 . ? C23 C24 1.3557(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C25 N5 1.4259(4) . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 C29 1.3900 . ? C28 H28 0.9500 . ? C29 C30 1.3900 . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 N5 1.3240(5) . ? C31 C32 1.4302(5) . ? C31 H31 0.9500 . ? C32 C36 1.2448(5) . ? C32 N6 1.3098(4) . ? C33 C34 1.3798(5) . ? C33 N6 1.3867(5) . ? C33 H33 0.9500 . ? C34 C35 1.3889(5) . ? C34 C37 1.4150(5) . ? C35 C36 1.4238(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C41 1.3114(5) . ? C37 C38 1.4709(5) . ? C38 N7 1.3289(5) . ? C38 H38 0.9500 . ? C39 N7 1.3129(4) . ? C39 C42 1.3626(5) . ? C39 C40 1.4971(6) . ? C40 C41 1.5061(7) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 N8 1.2978(5) . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C43 N8 1.4340(4) . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 C46 1.3900 . ? C45 H45 0.9500 . ? C46 C47 1.3900 . ? C46 H46 0.9500 . ? C47 C48 1.3900 . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.3292(5) . ? C49 C54 1.3729(5) . ? C49 N9 1.4304(5) . ? C50 C51 1.3111(5) . ? C50 H50 0.9500 . ? C51 C52 1.4652(5) . ? C51 H51 0.9500 . ? C52 C53 1.3072(5) . ? C52 H52 0.9500 . ? C53 C54 1.4034(6) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 N9 1.3733(5) . ? C55 C56 1.4080(4) . ? C55 H55 0.9500 . ? C56 N10 1.3900 . ? C56 C60 1.3900 . ? N10 C57 1.3900 . ? N10 Fe1 2.0085(5) . ? C57 C58 1.3900 . ? C57 H57 0.9500 . ? C58 C59 1.3900 . ? C58 C58 1.4395 2_755 ? C59 C60 1.3900 . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C65 1.3633(5) . ? C61 C62 1.3850(5) . ? C61 C61 1.4627(7) 2_755 ? C62 N11 1.3975(5) . ? C62 H62 0.9500 . ? C63 N11 1.3021(5) . ? C63 C64 1.4271(5) . ? C63 C66 1.4562(6) . ? C64 C65 1.4130(6) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? C66 N12 1.2079(5) . ? C66 H66 0.9500 . ? C67 C72 1.3148(6) . ? C67 C68 1.3228(6) . ? C67 N12 1.4893(5) . ? C68 C69 1.3910(6) . ? C68 H68 0.9500 . ? C69 C70 1.4034(6) . ? C69 H69 0.9500 . ? C70 C71 1.2388(6) . ? C70 H70 0.9500 . ? C71 C72 1.4049(5) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 N13 1.3884(4) . ? C73 C74 1.3900 . ? C73 C78 1.3900 . ? C74 C75 1.3900 . ? C74 H74 0.9500 . ? C75 C76 1.3900 . ? C75 H75 0.9500 . ? C76 C77 1.3900 . ? C76 H76 0.9500 . ? C77 C78 1.3900 . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 N13 1.2849(5) . ? C79 C80 1.4455(5) . ? C79 H79 0.9500 . ? C80 C84 1.3789(5) . ? C80 N14 1.4066(4) . ? C81 N14 1.3254(4) . ? C81 C82 1.3889(4) . ? C81 H81 0.9500 . ? C82 C83 1.3674(5) . ? C82 C85 1.5270(5) . ? C83 C84 1.4942(6) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C89 1.3286(5) . ? C85 C86 1.4309(5) . ? C86 N15 1.3683(5) . ? C86 H86 0.9500 . ? C87 C88 1.3839(5) . ? C87 N15 1.4177(4) . ? C87 C90 1.4819(5) . ? C88 C89 1.3423(5) . ? C88 H88 0.9500 . ? C89 H89 0.9500 . ? C90 N16 1.2914(6) . ? C90 H90 0.9500 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C91 N16 1.4051(5) . ? C92 C93 1.3900 . ? C92 H92 0.9500 . ? C93 C94 1.3900 . ? C93 H93 0.9500 . ? C94 C95 1.3900 . ? C94 H94 0.9500 . ? C95 C96 1.3900 . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? C97 C98 1.3900 . ? C97 C102 1.3900 . ? C97 N17 1.4311(4) . ? C98 C99 1.3900 . ? C98 H98 0.9500 . ? C99 C100 1.3900 . ? C99 H99 0.9500 . ? C100 C101 1.3900 . ? C100 H100 0.9500 . ? C101 C102 1.3900 . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 N17 1.2288(4) . ? C103 C104 1.4332(5) . ? C103 H103 0.9500 . ? C104 N18 1.4320(4) . ? C104 C108 1.5169(5) . ? C105 N18 1.3041(5) . ? C105 C106 1.4335(5) . ? C105 H105 0.9500 . ? C106 C107 1.3109(5) . ? C106 C109 1.5843(6) . ? C107 C108 1.4537(5) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C109 C110 1.3398(5) . ? C109 C113 1.3800(4) . ? C110 N19 1.3047(5) . ? C110 H110 0.9500 . ? C111 C112 1.3035(5) . ? C111 N19 1.3898(4) . ? C111 C114 1.5193(5) . ? C112 C113 1.3210(5) . ? C112 H112 0.9500 . ? C113 H113 0.9500 . ? C114 N20 1.2850(4) . ? C114 H114 0.9500 . ? C115 C116 1.3595(5) . ? C115 N20 1.4131(5) . ? C115 C120 1.4547(5) . ? C116 C117 1.3621(5) . ? C116 H116 0.9500 . ? C117 C118 1.3697(5) . ? C117 H117 0.9500 . ? C118 C119 1.4114(5) . ? C118 H118 0.9500 . ? C119 C120 1.3504(5) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C121 N21 1.4074(5) . ? C121 C126 1.4428(6) . ? C121 C122 1.4662(6) . ? C122 C123 1.5096(6) . ? C122 H122 0.9500 . ? C123 C124 1.1548(6) . ? C123 H123 0.9500 . ? C124 C125 1.5432(7) . ? C124 H124 0.9500 . ? C125 C126 1.3180(6) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C127 N21 1.2061(5) . ? C127 C128 1.5117(6) . ? C127 H127 0.9500 . ? C128 N22 1.2795(5) . ? C128 C132 1.4307(5) . ? C129 N22 1.3214(5) . ? C129 C130 1.3697(5) . ? C129 H129 0.9500 . ? C130 C131 1.3451(5) . ? C130 C130 1.6051(8) 2_656 ? C131 C132 1.3461(6) . ? C131 H131 0.9500 . ? C132 H132 0.9500 . ? C133 C134 1.3900 . ? C133 C138 1.3900 . ? C133 N24 1.4089(4) . ? C134 C135 1.3900 . ? C134 H134 0.9500 . ? C135 C136 1.3900 . ? C135 H135 0.9500 . ? C136 C137 1.3900 . ? C136 H136 0.9500 . ? C137 C138 1.3900 . ? C137 H137 0.9500 . ? C138 H138 0.9500 . ? C139 N24 1.2859(5) . ? C139 C140 1.4304(5) . ? C139 H139 0.9500 . ? C140 N23 1.3742(4) . ? C140 C144 1.4123(5) . ? C141 N23 1.3011(5) . ? C141 C142 1.4181(5) . ? C141 H141 0.9500 . ? C142 C143 1.3907(5) . ? C142 C142 1.5278(7) 2_656 ? C143 C144 1.3714(5) . ? C143 H143 0.9500 . ? C144 H144 0.9500 . ? C147 F5 1.3227(8) . ? C147 F7 1.3979(9) . ? C147 F6 1.4488(8) . ? C147 S3 1.8326(8) . ? C148 F10 1.1877(9) . ? C148 F9 1.3438(8) . ? C148 F8 1.4043(8) . ? C148 S4 1.6651(8) . ? C149 F11 1.3376(8) . ? C149 F12 1.3593(8) . ? C149 F13 1.4151(9) . ? C149 S5 1.7418(8) . ? C150 F16 1.2021(8) . ? C150 F15 1.2634(8) . ? C150 F14 1.4320(9) . ? C150 S6 1.7960(7) . ? N1 Fe1 2.0052(4) . ? N2 Fe1 2.0393(5) . ? N3 Fe2 2.0053(5) . ? N4 Fe2 1.9689(4) . ? N5 Fe1 1.9849(4) . ? N6 Fe1 2.0283(4) . ? N7 Fe2 1.9383(4) 2_755 ? N8 Fe2 1.9687(5) 2_755 ? N9 Fe1 1.9659(5) . ? N11 Fe2 1.9998(5) . ? N12 Fe2 1.9649(5) . ? N13 Fe3 1.9442(4) . ? N14 Fe3 1.9645(5) . ? N15 Fe4 1.9298(5) . ? N16 Fe4 1.9823(4) . ? N17 Fe3 1.9800(4) . ? N18 Fe3 1.9360(4) . ? N19 Fe4 1.9835(4) 2_656 ? N20 Fe4 1.9686(4) 2_656 ? N21 Fe3 1.9407(5) . ? N22 Fe3 1.9564(4) . ? N23 Fe4 1.9768(5) . ? N24 Fe4 2.0183(5) . ? N27 S6 1.5306(5) . ? N27 S5 1.6667(5) . ? N28 S3 1.6248(4) . ? N28 S4 1.7315(4) . ? C1A N1A 1.1615(6) . ? C1A C2A 1.5168(8) . ? C2A H2A1 0.9800 . ? C2A H2A2 0.9800 . ? C2A H2A3 0.9800 . ? C3A N2A 1.1061(7) . ? C3A C4A 1.4146(8) . ? C4A H4A1 0.9800 . ? C4A H4A2 0.9800 . ? C4A H4A3 0.9800 . ? C5B C6B 1.3575(8) . ? C5B N3B 1.5299(7) . ? C6B H6B1 0.9800 . ? C6B H6B2 0.9800 . ? C6B H6B3 0.9800 . ? C7A N4A 0.9727(7) . ? C7A C8A 1.4706(9) . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C9A N5A 0.9732(6) . ? C9A C10A 1.4918(6) . ? C10A H10A 0.9800 . ? C10A H10B 0.9800 . ? C10A H10C 0.9800 . ? O5 S3 1.2007(4) . ? O6 S3 1.7051(4) . ? O7 S4 1.5010(4) . ? O8 S4 1.2915(5) . ? O9 S5 1.4669(4) . ? O10 S5 1.4329(5) . ? O11 S6 1.3287(4) . ? O12 S6 1.4142(4) . ? S1 O1 1.3737 . ? S1 O1A 1.4337 . ? S1 O1B 1.4792 . ? S1 C145 1.8131 . ? C145 F1 1.3202 . ? C145 F1A 1.3226 . ? C145 F1B 1.3307 . ? S2 O2 1.3613 . ? S2 O2B 1.4443 . ? S2 O2A 1.4997 . ? S2 C146 1.7914 . ? C146 F2 1.3202 . ? C146 F2A 1.3225 . ? C146 F2B 1.3308 . ? Fe2 N7 1.9383(4) 2_755 ? Fe2 N8 1.9687(5) 2_755 ? Fe4 N20 1.9686(4) 2_656 ? Fe4 N19 1.9835(4) 2_656 ? 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 C1 C6 120.0 . . ? C2 C1 N1 111.26(4) . . ? C6 C1 N1 128.74(4) . . ? C1 C2 C3 120.0 . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? N1 C7 C8 117.14(3) . . ? N1 C7 H7 121.4 . . ? C8 C7 H7 121.4 . . ? N2 C8 C12 123.92(3) . . ? N2 C8 C7 112.07(3) . . ? C12 C8 C7 123.76(3) . . ? N2 C9 C10 122.32(3) . . ? N2 C9 H9 118.8 . . ? C10 C9 H9 118.8 . . ? C9 C10 C11 114.86(3) . . ? C9 C10 C13 120.23(2) . . ? C11 C10 C13 124.27(3) . . ? C12 C11 C10 123.15(3) . . ? C12 C11 H11 118.4 . . ? C10 C11 H11 118.4 . . ? C11 C12 C8 117.69(3) . . ? C11 C12 H12 121.2 . . ? C8 C12 H12 121.2 . . ? C17 C13 C14 114.56(3) . . ? C17 C13 C10 123.71(3) . . ? C14 C13 C10 121.17(2) . . ? N3 C14 C13 126.83(3) . . ? N3 C14 H14 116.6 . . ? C13 C14 H14 116.6 . . ? N3 C15 C16 119.86(3) . . ? N3 C15 C18 116.89(3) . . ? C16 C15 C18 122.66(3) . . ? C17 C16 C15 121.29(3) . . ? C17 C16 H16 119.4 . . ? C15 C16 H16 119.4 . . ? C16 C17 C13 116.80(3) . . ? C16 C17 H17 121.6 . . ? C13 C17 H17 121.6 . . ? N4 C18 C15 113.79(3) . . ? N4 C18 H18 123.1 . . ? C15 C18 H18 123.1 . . ? C20 C19 N4 125.79(3) . . ? C20 C19 C24 114.38(4) . . ? N4 C19 C24 119.62(3) . . ? C19 C20 C21 122.77(4) . . ? C19 C20 H20 118.6 . . ? C21 C20 H20 118.6 . . ? C22 C21 C20 114.08(4) . . ? C22 C21 H21 123.0 . . ? C20 C21 H21 123.0 . . ? C23 C22 C21 127.14(5) . . ? C23 C22 H22 116.4 . . ? C21 C22 H22 116.4 . . ? C22 C23 C24 120.45(4) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C23 C24 C19 120.13(3) . . ? C23 C24 H24 119.9 . . ? C19 C24 H24 119.9 . . ? C26 C25 C30 120.0 . . ? C26 C25 N5 124.49(3) . . ? C30 C25 N5 115.50(3) . . ? C25 C26 C27 120.0 . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C28 C27 C26 120.0 . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C30 C29 C28 120.0 . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? C29 C30 C25 120.0 . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? N5 C31 C32 113.94(3) . . ? N5 C31 H31 123.0 . . ? C32 C31 H31 123.0 . . ? C36 C32 N6 118.96(3) . . ? C36 C32 C31 123.41(3) . . ? N6 C32 C31 117.54(3) . . ? C34 C33 N6 119.88(3) . . ? C34 C33 H33 120.1 . . ? N6 C33 H33 120.1 . . ? C33 C34 C35 119.58(3) . . ? C33 C34 C37 117.52(3) . . ? C35 C34 C37 122.90(3) . . ? C34 C35 C36 111.27(3) . . ? C34 C35 H35 124.4 . . ? C36 C35 H35 124.4 . . ? C32 C36 C35 128.27(3) . . ? C32 C36 H36 115.9 . . ? C35 C36 H36 115.9 . . ? C41 C37 C34 122.73(3) . . ? C41 C37 C38 118.42(3) . . ? C34 C37 C38 118.85(3) . . ? N7 C38 C37 126.89(3) . . ? N7 C38 H38 116.6 . . ? C37 C38 H38 116.6 . . ? N7 C39 C42 113.39(3) . . ? N7 C39 C40 122.16(3) . . ? C42 C39 C40 124.08(3) . . ? C39 C40 C41 117.39(3) . . ? C39 C40 H40 121.3 . . ? C41 C40 H40 121.3 . . ? C37 C41 C40 117.49(4) . . ? C37 C41 H41 121.3 . . ? C40 C41 H41 121.3 . . ? N8 C42 C39 119.37(3) . . ? N8 C42 H42 120.3 . . ? C39 C42 H42 120.3 . . ? C44 C43 C48 120.0 . . ? C44 C43 N8 116.98(3) . . ? C48 C43 N8 123.00(3) . . ? C45 C44 C43 120.0 . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 H45 120.0 . . ? C46 C45 H45 120.0 . . ? C47 C46 C45 120.0 . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C46 C47 C48 120.0 . . ? C46 C47 H47 120.0 . . ? C48 C47 H47 120.0 . . ? C47 C48 C43 120.0 . . ? C47 C48 H48 120.0 . . ? C43 C48 H48 120.0 . . ? C50 C49 C54 118.96(3) . . ? C50 C49 N9 121.25(3) . . ? C54 C49 N9 119.79(3) . . ? C51 C50 C49 123.64(4) . . ? C51 C50 H50 118.2 . . ? C49 C50 H50 118.2 . . ? C50 C51 C52 119.37(3) . . ? C50 C51 H51 120.3 . . ? C52 C51 H51 120.3 . . ? C53 C52 C51 116.41(3) . . ? C53 C52 H52 121.8 . . ? C51 C52 H52 121.8 . . ? C52 C53 C54 122.84(3) . . ? C52 C53 H53 118.6 . . ? C54 C53 H53 118.6 . . ? C49 C54 C53 118.64(3) . . ? C49 C54 H54 120.7 . . ? C53 C54 H54 120.7 . . ? N9 C55 C56 114.01(3) . . ? N9 C55 H55 123.0 . . ? C56 C55 H55 123.0 . . ? N10 C56 C60 120.0 . . ? N10 C56 C55 116.33(3) . . ? C60 C56 C55 122.73(3) . . ? C57 N10 C56 120.0 . . ? C57 N10 Fe1 127.76(3) . . ? C56 N10 Fe1 112.16(3) . . ? N10 C57 C58 120.0 . . ? N10 C57 H57 120.0 . . ? C58 C57 H57 120.0 . . ? C59 C58 C57 120.0 . . ? C59 C58 C58 124.4 . 2_755 ? C57 C58 C58 115.4 . 2_755 ? C60 C59 C58 120.0 . . ? C60 C59 H59 120.0 . . ? C58 C59 H59 120.0 . . ? C59 C60 C56 120.0 . . ? C59 C60 H60 120.0 . . ? C56 C60 H60 120.0 . . ? C65 C61 C62 122.02(3) . . ? C65 C61 C61 120.21(4) . 2_755 ? C62 C61 C61 117.67(3) . 2_755 ? C61 C62 N11 119.50(3) . . ? C61 C62 H62 120.3 . . ? N11 C62 H62 120.3 . . ? N11 C63 C64 120.54(3) . . ? N11 C63 C66 115.17(4) . . ? C64 C63 C66 124.01(3) . . ? C65 C64 C63 119.64(3) . . ? C65 C64 H64 120.2 . . ? C63 C64 H64 120.2 . . ? C61 C65 C64 116.49(4) . . ? C61 C65 H65 121.8 . . ? C64 C65 H65 121.8 . . ? N12 C66 C63 115.75(3) . . ? N12 C66 H66 122.1 . . ? C63 C66 H66 122.1 . . ? C72 C67 C68 118.44(3) . . ? C72 C67 N12 117.14(4) . . ? C68 C67 N12 124.32(3) . . ? C67 C68 C69 119.94(4) . . ? C67 C68 H68 120.0 . . ? C69 C68 H68 120.0 . . ? C68 C69 C70 117.78(4) . . ? C68 C69 H69 121.1 . . ? C70 C69 H69 121.1 . . ? C71 C70 C69 122.24(3) . . ? C71 C70 H70 118.9 . . ? C69 C70 H70 118.9 . . ? C70 C71 C72 117.83(4) . . ? C70 C71 H71 121.1 . . ? C72 C71 H71 121.1 . . ? C67 C72 C71 123.44(4) . . ? C67 C72 H72 118.3 . . ? C71 C72 H72 118.3 . . ? N13 C73 C74 129.71(4) . . ? N13 C73 C78 110.22(4) . . ? C74 C73 C78 120.0 . . ? C73 C74 C75 120.0 . . ? C73 C74 H74 120.0 . . ? C75 C74 H74 120.0 . . ? C74 C75 C76 120.0 . . ? C74 C75 H75 120.0 . . ? C76 C75 H75 120.0 . . ? C77 C76 C75 120.0 . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C76 C77 C78 120.0 . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C77 C78 C73 120.0 . . ? C77 C78 H78 120.0 . . ? C73 C78 H78 120.0 . . ? N13 C79 C80 116.05(3) . . ? N13 C79 H79 122.0 . . ? C80 C79 H79 122.0 . . ? C84 C80 N14 121.49(3) . . ? C84 C80 C79 124.82(3) . . ? N14 C80 C79 113.67(3) . . ? N14 C81 C82 123.04(2) . . ? N14 C81 H81 118.5 . . ? C82 C81 H81 118.5 . . ? C83 C82 C81 120.39(3) . . ? C83 C82 C85 117.42(3) . . ? C81 C82 C85 122.12(2) . . ? C82 C83 C84 117.72(3) . . ? C82 C83 H83 121.1 . . ? C84 C83 H83 121.1 . . ? C80 C84 C83 117.52(3) . . ? C80 C84 H84 121.2 . . ? C83 C84 H84 121.2 . . ? C89 C85 C86 119.53(3) . . ? C89 C85 C82 121.98(3) . . ? C86 C85 C82 118.37(2) . . ? N15 C86 C85 119.63(2) . . ? N15 C86 H86 120.2 . . ? C85 C86 H86 120.2 . . ? C88 C87 N15 122.83(3) . . ? C88 C87 C90 129.07(3) . . ? N15 C87 C90 107.76(3) . . ? C89 C88 C87 117.14(3) . . ? C89 C88 H88 121.4 . . ? C87 C88 H88 121.4 . . ? C85 C89 C88 123.20(3) . . ? C85 C89 H89 118.4 . . ? C88 C89 H89 118.4 . . ? N16 C90 C87 118.54(3) . . ? N16 C90 H90 120.7 . . ? C87 C90 H90 120.7 . . ? C92 C91 C96 120.0 . . ? C92 C91 N16 118.37(3) . . ? C96 C91 N16 121.53(3) . . ? C91 C92 C93 120.0 . . ? C91 C92 H92 120.0 . . ? C93 C92 H92 120.0 . . ? C92 C93 C94 120.0 . . ? C92 C93 H93 120.0 . . ? C94 C93 H93 120.0 . . ? C95 C94 C93 120.0 . . ? C95 C94 H94 120.0 . . ? C93 C94 H94 120.0 . . ? C94 C95 C96 120.0 . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? C95 C96 C91 120.0 . . ? C95 C96 H96 120.0 . . ? C91 C96 H96 120.0 . . ? C98 C97 C102 120.0 . . ? C98 C97 N17 124.25(4) . . ? C102 C97 N17 115.46(3) . . ? C97 C98 C99 120.0 . . ? C97 C98 H98 120.0 . . ? C99 C98 H98 120.0 . . ? C100 C99 C98 120.0 . . ? C100 C99 H99 120.0 . . ? C98 C99 H99 120.0 . . ? C99 C100 C101 120.0 . . ? C99 C100 H100 120.0 . . ? C101 C100 H100 120.0 . . ? C102 C101 C100 120.0 . . ? C102 C101 H101 120.0 . . ? C100 C101 H101 120.0 . . ? C101 C102 C97 120.0 . . ? C101 C102 H102 120.0 . . ? C97 C102 H102 120.0 . . ? N17 C103 C104 120.95(3) . . ? N17 C103 H103 119.5 . . ? C104 C103 H103 119.5 . . ? N18 C104 C103 109.81(3) . . ? N18 C104 C108 125.00(3) . . ? C103 C104 C108 125.14(3) . . ? N18 C105 C106 123.21(3) . . ? N18 C105 H105 118.4 . . ? C106 C105 H105 118.4 . . ? C107 C106 C105 118.52(3) . . ? C107 C106 C109 118.26(3) . . ? C105 C106 C109 122.89(3) . . ? C106 C107 C108 128.30(3) . . ? C106 C107 H107 115.8 . . ? C108 C107 H107 115.8 . . ? C107 C108 C104 106.91(2) . . ? C107 C108 H108 126.5 . . ? C104 C108 H108 126.5 . . ? C110 C109 C113 121.19(3) . . ? C110 C109 C106 117.97(3) . . ? C113 C109 C106 120.71(3) . . ? N19 C110 C109 118.87(3) . . ? N19 C110 H110 120.6 . . ? C109 C110 H110 120.6 . . ? C112 C111 N19 121.31(3) . . ? C112 C111 C114 125.69(3) . . ? N19 C111 C114 113.00(3) . . ? C111 C112 C113 119.89(3) . . ? C111 C112 H112 120.1 . . ? C113 C112 H112 120.1 . . ? C112 C113 C109 118.84(3) . . ? C112 C113 H113 120.6 . . ? C109 C113 H113 120.6 . . ? N20 C114 C111 114.08(2) . . ? N20 C114 H114 123.0 . . ? C111 C114 H114 123.0 . . ? C116 C115 N20 124.19(3) . . ? C116 C115 C120 119.08(4) . . ? N20 C115 C120 116.52(3) . . ? C115 C116 C117 120.91(3) . . ? C115 C116 H116 119.5 . . ? C117 C116 H116 119.5 . . ? C116 C117 C118 120.60(3) . . ? C116 C117 H117 119.7 . . ? C118 C117 H117 119.7 . . ? C117 C118 C119 120.49(4) . . ? C117 C118 H118 119.8 . . ? C119 C118 H118 119.8 . . ? C120 C119 C118 119.37(3) . . ? C120 C119 H119 120.3 . . ? C118 C119 H119 120.3 . . ? C119 C120 C115 119.44(3) . . ? C119 C120 H120 120.3 . . ? C115 C120 H120 120.3 . . ? N21 C121 C126 122.56(4) . . ? N21 C121 C122 119.42(4) . . ? C126 C121 C122 117.98(3) . . ? C121 C122 C123 115.98(4) . . ? C121 C122 H122 122.0 . . ? C123 C122 H122 122.0 . . ? C124 C123 C122 120.36(4) . . ? C124 C123 H123 119.8 . . ? C122 C123 H123 119.8 . . ? C123 C124 C125 127.14(4) . . ? C123 C124 H124 116.4 . . ? C125 C124 H124 116.4 . . ? C126 C125 C124 114.16(4) . . ? C126 C125 H125 122.9 . . ? C124 C125 H125 122.9 . . ? C125 C126 C121 122.60(4) . . ? C125 C126 H126 118.7 . . ? C121 C126 H126 118.7 . . ? N21 C127 C128 114.48(3) . . ? N21 C127 H127 122.8 . . ? C128 C127 H127 122.8 . . ? N22 C128 C132 121.37(3) . . ? N22 C128 C127 112.84(3) . . ? C132 C128 C127 125.77(3) . . ? N22 C129 C130 123.67(3) . . ? N22 C129 H129 118.2 . . ? C130 C129 H129 118.2 . . ? C131 C130 C129 119.64(4) . . ? C131 C130 C130 116.26(4) . 2_656 ? C129 C130 C130 123.77(3) . 2_656 ? C130 C131 C132 116.64(4) . . ? C130 C131 H131 121.7 . . ? C132 C131 H131 121.7 . . ? C131 C132 C128 119.90(3) . . ? C131 C132 H132 120.0 . . ? C128 C132 H132 120.0 . . ? C134 C133 C138 120.0 . . ? C134 C133 N24 123.79(3) . . ? C138 C133 N24 116.20(3) . . ? C135 C134 C133 120.0 . . ? C135 C134 H134 120.0 . . ? C133 C134 H134 120.0 . . ? C134 C135 C136 120.0 . . ? C134 C135 H135 120.0 . . ? C136 C135 H135 120.0 . . ? C135 C136 C137 120.0 . . ? C135 C136 H136 120.0 . . ? C137 C136 H136 120.0 . . ? C138 C137 C136 120.0 . . ? C138 C137 H137 120.0 . . ? C136 C137 H137 120.0 . . ? C137 C138 C133 120.0 . . ? C137 C138 H138 120.0 . . ? C133 C138 H138 120.0 . . ? N24 C139 C140 119.16(3) . . ? N24 C139 H139 120.4 . . ? C140 C139 H139 120.4 . . ? N23 C140 C144 122.18(3) . . ? N23 C140 C139 112.20(3) . . ? C144 C140 C139 125.42(3) . . ? N23 C141 C142 124.09(3) . . ? N23 C141 H141 118.0 . . ? C142 C141 H141 118.0 . . ? C143 C142 C141 117.96(3) . . ? C143 C142 C142 122.35(4) . 2_656 ? C141 C142 C142 119.69(3) . 2_656 ? C144 C143 C142 119.33(3) . . ? C144 C143 H143 120.3 . . ? C142 C143 H143 120.3 . . ? C143 C144 C140 118.01(3) . . ? C143 C144 H144 121.0 . . ? C140 C144 H144 121.0 . . ? F5 C147 F7 109.50(6) . . ? F5 C147 F6 110.89(6) . . ? F7 C147 F6 95.33(5) . . ? F5 C147 S3 120.05(5) . . ? F7 C147 S3 112.55(5) . . ? F6 C147 S3 105.62(5) . . ? F10 C148 F9 105.38(6) . . ? F10 C148 F8 118.09(6) . . ? F9 C148 F8 91.96(5) . . ? F10 C148 S4 114.09(5) . . ? F9 C148 S4 113.30(5) . . ? F8 C148 S4 111.73(5) . . ? F11 C149 F12 117.83(5) . . ? F11 C149 F13 105.10(5) . . ? F12 C149 F13 102.74(6) . . ? F11 C149 S5 109.66(5) . . ? F12 C149 S5 118.12(5) . . ? F13 C149 S5 100.60(4) . . ? F16 C150 F15 120.87(6) . . ? F16 C150 F14 113.49(6) . . ? F15 C150 F14 90.81(6) . . ? F16 C150 S6 113.12(6) . . ? F15 C150 S6 110.97(5) . . ? F14 C150 S6 104.42(4) . . ? C7 N1 C1 121.06(3) . . ? C7 N1 Fe1 118.08(3) . . ? C1 N1 Fe1 120.52(2) . . ? C8 N2 C9 117.59(3) . . ? C8 N2 Fe1 115.75(3) . . ? C9 N2 Fe1 125.170(18) . . ? C14 N3 C15 120.43(3) . . ? C14 N3 Fe2 127.30(4) . . ? C15 N3 Fe2 112.10(3) . . ? C18 N4 C19 121.71(3) . . ? C18 N4 Fe2 115.38(2) . . ? C19 N4 Fe2 122.36(2) . . ? C31 N5 C25 118.71(2) . . ? C31 N5 Fe1 115.42(2) . . ? C25 N5 Fe1 125.41(2) . . ? C32 N6 C33 120.15(3) . . ? C32 N6 Fe1 112.37(3) . . ? C33 N6 Fe1 127.40(2) . . ? C39 N7 C38 117.03(3) . . ? C39 N7 Fe2 114.68(3) . 2_755 ? C38 N7 Fe2 128.27(2) . 2_755 ? C42 N8 C43 122.26(2) . . ? C42 N8 Fe2 110.99(2) . 2_755 ? C43 N8 Fe2 126.33(2) . 2_755 ? C55 N9 C49 116.77(3) . . ? C55 N9 Fe1 115.63(3) . . ? C49 N9 Fe1 127.58(3) . . ? C63 N11 C62 120.41(3) . . ? C63 N11 Fe2 112.31(3) . . ? C62 N11 Fe2 126.74(2) . . ? C66 N12 C67 117.96(3) . . ? C66 N12 Fe2 116.94(3) . . ? C67 N12 Fe2 125.04(3) . . ? C79 N13 C73 115.39(2) . . ? C79 N13 Fe3 114.97(2) . . ? C73 N13 Fe3 129.51(2) . . ? C81 N14 C80 119.24(2) . . ? C81 N14 Fe3 129.126(18) . . ? C80 N14 Fe3 111.12(2) . . ? C86 N15 C87 116.36(3) . . ? C86 N15 Fe4 126.606(18) . . ? C87 N15 Fe4 117.02(2) . . ? C90 N16 C91 116.43(3) . . ? C90 N16 Fe4 113.63(3) . . ? C91 N16 Fe4 128.95(2) . . ? C103 N17 C97 117.18(2) . . ? C103 N17 Fe3 112.77(2) . . ? C97 N17 Fe3 128.77(2) . . ? C105 N18 C104 116.92(3) . . ? C105 N18 Fe3 130.70(2) . . ? C104 N18 Fe3 112.36(2) . . ? C110 N19 C111 119.58(3) . . ? C110 N19 Fe4 127.08(2) . 2_656 ? C111 N19 Fe4 113.09(2) . 2_656 ? C114 N20 C115 114.48(2) . . ? C114 N20 Fe4 116.96(2) . 2_656 ? C115 N20 Fe4 127.92(2) . 2_656 ? C127 N21 C121 113.21(3) . . ? C127 N21 Fe3 116.97(3) . . ? C121 N21 Fe3 129.06(3) . . ? C128 N22 C129 117.58(3) . . ? C128 N22 Fe3 114.59(3) . . ? C129 N22 Fe3 127.05(2) . . ? C141 N23 C140 117.08(3) . . ? C141 N23 Fe4 128.56(2) . . ? C140 N23 Fe4 114.36(3) . . ? C139 N24 C133 119.65(3) . . ? C139 N24 Fe4 112.39(2) . . ? C133 N24 Fe4 126.00(2) . . ? S6 N27 S5 119.73(3) . . ? S3 N28 S4 112.61(3) . . ? N1A C1A C2A 175.19(5) . . ? C1A C2A H2A1 109.5 . . ? C1A C2A H2A2 109.5 . . ? H2A1 C2A H2A2 109.5 . . ? C1A C2A H2A3 109.5 . . ? H2A1 C2A H2A3 109.5 . . ? H2A2 C2A H2A3 109.5 . . ? N2A C3A C4A 171.27(5) . . ? C3A C4A H4A1 109.5 . . ? C3A C4A H4A2 109.5 . . ? H4A1 C4A H4A2 109.5 . . ? C3A C4A H4A3 109.5 . . ? H4A1 C4A H4A3 109.5 . . ? H4A2 C4A H4A3 109.5 . . ? C6B C5B N3B 168.10(6) . . ? C5B C6B H6B1 109.5 . . ? C5B C6B H6B2 109.5 . . ? H6B1 C6B H6B2 109.5 . . ? C5B C6B H6B3 109.5 . . ? H6B1 C6B H6B3 109.5 . . ? H6B2 C6B H6B3 109.5 . . ? N4A C7A C8A 173.06(6) . . ? C7A C8A H8A1 109.5 . . ? C7A C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? C7A C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? N5A C9A C10A 165.10(5) . . ? C9A C10A H10A 109.5 . . ? C9A C10A H10B 109.5 . . ? H10A C10A H10B 109.5 . . ? C9A C10A H10C 109.5 . . ? H10A C10A H10C 109.5 . . ? H10B C10A H10C 109.5 . . ? O1 S1 O1A 117.3 . . ? O1 S1 O1B 115.7 . . ? O1A S1 O1B 111.9 . . ? O1 S1 C145 105.6 . . ? O1A S1 C145 103.0 . . ? O1B S1 C145 100.7 . . ? F1 C145 F1A 107.8 . . ? F1 C145 F1B 106.4 . . ? F1A C145 F1B 107.1 . . ? F1 C145 S1 111.8 . . ? F1A C145 S1 109.7 . . ? F1B C145 S1 113.8 . . ? O2 S2 O2B 118.8 . . ? O2 S2 O2A 113.8 . . ? O2B S2 O2A 110.2 . . ? O2 S2 C146 107.3 . . ? O2B S2 C146 103.1 . . ? O2A S2 C146 101.3 . . ? F2 C146 F2A 107.8 . . ? F2 C146 F2B 106.4 . . ? F2A C146 F2B 107.2 . . ? F2 C146 S2 109.8 . . ? F2A C146 S2 111.0 . . ? F2B C146 S2 114.4 . . ? O5 S3 N28 131.39(3) . . ? O5 S3 O6 114.58(3) . . ? N28 S3 O6 99.25(3) . . ? O5 S3 C147 112.08(3) . . ? N28 S3 C147 99.85(3) . . ? O6 S3 C147 92.04(3) . . ? O8 S4 O7 126.15(3) . . ? O8 S4 C148 112.03(3) . . ? O7 S4 C148 105.35(3) . . ? O8 S4 N28 113.52(2) . . ? O7 S4 N28 91.62(3) . . ? C148 S4 N28 104.96(3) . . ? O10 S5 O9 114.98(3) . . ? O10 S5 N27 113.42(3) . . ? O9 S5 N27 107.84(3) . . ? O10 S5 C149 110.01(3) . . ? O9 S5 C149 108.81(3) . . ? N27 S5 C149 100.77(3) . . ? O11 S6 O12 122.87(2) . . ? O11 S6 N27 120.07(3) . . ? O12 S6 N27 105.00(3) . . ? O11 S6 C150 99.32(3) . . ? O12 S6 C150 104.75(3) . . ? N27 S6 C150 101.09(4) . . ? N9 Fe1 N5 97.29(3) . . ? N9 Fe1 N1 99.777(18) . . ? N5 Fe1 N1 95.59(2) . . ? N9 Fe1 N10 81.31(2) . . ? N5 Fe1 N10 176.52(3) . . ? N1 Fe1 N10 87.80(2) . . ? N9 Fe1 N6 90.063(17) . . ? N5 Fe1 N6 79.79(2) . . ? N1 Fe1 N6 169.63(3) . . ? N10 Fe1 N6 96.99(2) . . ? N9 Fe1 N2 173.24(3) . . ? N5 Fe1 N2 88.93(2) . . ? N1 Fe1 N2 76.875(18) . . ? N10 Fe1 N2 92.63(2) . . ? N6 Fe1 N2 93.668(17) . . ? N7 Fe2 N12 86.161(17) 2_755 . ? N7 Fe2 N8 80.75(2) 2_755 2_755 ? N12 Fe2 N8 97.52(2) . 2_755 ? N7 Fe2 N4 173.062(9) 2_755 . ? N12 Fe2 N4 100.776(18) . . ? N8 Fe2 N4 98.06(2) 2_755 . ? N7 Fe2 N11 93.063(19) 2_755 . ? N12 Fe2 N11 79.60(2) . . ? N8 Fe2 N11 173.374(11) 2_755 . ? N4 Fe2 N11 88.36(2) . . ? N7 Fe2 N3 93.516(17) 2_755 . ? N12 Fe2 N3 173.18(3) . . ? N8 Fe2 N3 89.14(2) 2_755 . ? N4 Fe2 N3 79.613(18) . . ? N11 Fe2 N3 93.62(2) . . ? N18 Fe3 N21 90.427(17) . . ? N18 Fe3 N13 174.83(3) . . ? N21 Fe3 N13 94.521(18) . . ? N18 Fe3 N22 95.73(2) . . ? N21 Fe3 N22 80.40(2) . . ? N13 Fe3 N22 86.58(2) . . ? N18 Fe3 N14 92.100(17) . . ? N21 Fe3 N14 177.27(3) . . ? N13 Fe3 N14 82.981(17) . . ? N22 Fe3 N14 98.30(2) . . ? N18 Fe3 N17 81.93(2) . . ? N21 Fe3 N17 97.85(2) . . ? N13 Fe3 N17 95.90(2) . . ? N22 Fe3 N17 177.09(3) . . ? N14 Fe3 N17 83.54(2) . . ? N15 Fe4 N20 90.38(2) . 2_656 ? N15 Fe4 N23 93.86(2) . . ? N20 Fe4 N23 174.276(8) 2_656 . ? N15 Fe4 N16 81.163(18) . . ? N20 Fe4 N16 97.51(2) 2_656 . ? N23 Fe4 N16 86.96(2) . . ? N15 Fe4 N19 95.439(17) . 2_656 ? N20 Fe4 N19 81.887(19) 2_656 2_656 ? N23 Fe4 N19 93.863(19) . 2_656 ? N16 Fe4 N19 176.555(10) . 2_656 ? N15 Fe4 N24 173.60(3) . . ? N20 Fe4 N24 95.45(2) 2_656 . ? N23 Fe4 N24 80.51(2) . . ? N16 Fe4 N24 95.431(18) . . ? N19 Fe4 N24 88.006(18) 2_656 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 0.0 . . . . ? N1 C1 C2 C3 -179.76(4) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C2 C1 C6 C5 0.0 . . . . ? N1 C1 C6 C5 179.71(4) . . . . ? N1 C7 C8 N2 -1.59(4) . . . . ? N1 C7 C8 C12 172.91(3) . . . . ? N2 C9 C10 C11 -0.89(4) . . . . ? N2 C9 C10 C13 -172.08(2) . . . . ? C9 C10 C11 C12 4.50(4) . . . . ? C13 C10 C11 C12 175.29(2) . . . . ? C10 C11 C12 C8 -7.74(4) . . . . ? N2 C8 C12 C11 7.98(4) . . . . ? C7 C8 C12 C11 -165.88(3) . . . . ? C9 C10 C13 C17 56.42(4) . . . . ? C11 C10 C13 C17 -113.90(4) . . . . ? C9 C10 C13 C14 -132.58(3) . . . . ? C11 C10 C13 C14 57.10(4) . . . . ? C17 C13 C14 N3 -4.72(4) . . . . ? C10 C13 C14 N3 -176.50(2) . . . . ? N3 C15 C16 C17 3.06(4) . . . . ? C18 C15 C16 C17 -167.79(2) . . . . ? C15 C16 C17 C13 -3.65(4) . . . . ? C14 C13 C17 C16 4.12(3) . . . . ? C10 C13 C17 C16 175.66(2) . . . . ? N3 C15 C18 N4 9.86(3) . . . . ? C16 C15 C18 N4 -179.03(2) . . . . ? N4 C19 C20 C21 -179.33(3) . . . . ? C24 C19 C20 C21 -4.68(5) . . . . ? C19 C20 C21 C22 9.56(5) . . . . ? C20 C21 C22 C23 -12.48(6) . . . . ? C21 C22 C23 C24 9.78(7) . . . . ? C22 C23 C24 C19 -3.43(5) . . . . ? C20 C19 C24 C23 1.23(5) . . . . ? N4 C19 C24 C23 176.24(3) . . . . ? C30 C25 C26 C27 0.0 . . . . ? N5 C25 C26 C27 178.99(4) . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C25 0.0 . . . . ? C26 C25 C30 C29 0.0 . . . . ? N5 C25 C30 C29 -179.07(4) . . . . ? N5 C31 C32 C36 179.21(3) . . . . ? N5 C31 C32 N6 2.70(4) . . . . ? N6 C33 C34 C35 9.51(4) . . . . ? N6 C33 C34 C37 -170.81(2) . . . . ? C33 C34 C35 C36 -15.36(4) . . . . ? C37 C34 C35 C36 164.98(3) . . . . ? N6 C32 C36 C35 -5.89(5) . . . . ? C31 C32 C36 C35 177.64(3) . . . . ? C34 C35 C36 C32 14.72(4) . . . . ? C33 C34 C37 C41 45.87(4) . . . . ? C35 C34 C37 C41 -134.46(4) . . . . ? C33 C34 C37 C38 -133.44(3) . . . . ? C35 C34 C37 C38 46.23(4) . . . . ? C41 C37 C38 N7 7.20(4) . . . . ? C34 C37 C38 N7 -173.46(3) . . . . ? N7 C39 C40 C41 -0.37(5) . . . . ? C42 C39 C40 C41 -172.84(3) . . . . ? C34 C37 C41 C40 171.40(3) . . . . ? C38 C37 C41 C40 -9.28(4) . . . . ? C39 C40 C41 C37 6.49(5) . . . . ? N7 C39 C42 N8 10.77(4) . . . . ? C40 C39 C42 N8 -176.17(3) . . . . ? C48 C43 C44 C45 0.0 . . . . ? N8 C43 C44 C45 178.63(4) . . . . ? C43 C44 C45 C46 0.0 . . . . ? C44 C45 C46 C47 0.0 . . . . ? C45 C46 C47 C48 0.0 . . . . ? C46 C47 C48 C43 0.0 . . . . ? C44 C43 C48 C47 0.0 . . . . ? N8 C43 C48 C47 -178.55(4) . . . . ? C54 C49 C50 C51 3.67(5) . . . . ? N9 C49 C50 C51 -176.50(3) . . . . ? C49 C50 C51 C52 -3.97(5) . . . . ? C50 C51 C52 C53 3.00(4) . . . . ? C51 C52 C53 C54 -1.96(4) . . . . ? C50 C49 C54 C53 -2.36(4) . . . . ? N9 C49 C54 C53 177.80(3) . . . . ? C52 C53 C54 C49 1.73(5) . . . . ? N9 C55 C56 N10 8.25(3) . . . . ? N9 C55 C56 C60 177.116(18) . . . . ? C60 C56 N10 C57 0.0 . . . . ? C55 C56 N10 C57 169.19(4) . . . . ? C60 C56 N10 Fe1 -177.06(3) . . . . ? C55 C56 N10 Fe1 -7.870(18) . . . . ? C56 N10 C57 C58 0.0 . . . . ? Fe1 N10 C57 C58 176.55(3) . . . . ? N10 C57 C58 C59 0.0 . . . . ? N10 C57 C58 C58 -175.5 . . . 2_755 ? C57 C58 C59 C60 0.0 . . . . ? C58 C58 C59 C60 175.1 2_755 . . . ? C58 C59 C60 C56 0.0 . . . . ? N10 C56 C60 C59 0.0 . . . . ? C55 C56 C60 C59 -168.47(4) . . . . ? C65 C61 C62 N11 -1.65(5) . . . . ? C61 C61 C62 N11 -177.98(2) 2_755 . . . ? N11 C63 C64 C65 -9.86(5) . . . . ? C66 C63 C64 C65 176.54(3) . . . . ? C62 C61 C65 C64 -8.15(5) . . . . ? C61 C61 C65 C64 168.10(3) 2_755 . . . ? C63 C64 C65 C61 13.76(5) . . . . ? N11 C63 C66 N12 -4.67(5) . . . . ? C64 C63 C66 N12 169.24(3) . . . . ? C72 C67 C68 C69 1.69(5) . . . . ? N12 C67 C68 C69 -174.51(3) . . . . ? C67 C68 C69 C70 -5.53(5) . . . . ? C68 C69 C70 C71 4.33(5) . . . . ? C69 C70 C71 C72 0.61(5) . . . . ? C68 C67 C72 C71 3.59(5) . . . . ? N12 C67 C72 C71 -179.93(3) . . . . ? C70 C71 C72 C67 -4.84(5) . . . . ? N13 C73 C74 C75 -176.65(4) . . . . ? C78 C73 C74 C75 0.0 . . . . ? C73 C74 C75 C76 0.0 . . . . ? C74 C75 C76 C77 0.0 . . . . ? C75 C76 C77 C78 0.0 . . . . ? C76 C77 C78 C73 0.0 . . . . ? N13 C73 C78 C77 177.26(4) . . . . ? C74 C73 C78 C77 0.0 . . . . ? N13 C79 C80 C84 -169.92(3) . . . . ? N13 C79 C80 N14 11.51(3) . . . . ? N14 C81 C82 C83 -6.29(4) . . . . ? N14 C81 C82 C85 176.77(2) . . . . ? C81 C82 C83 C84 9.13(4) . . . . ? C85 C82 C83 C84 -173.79(3) . . . . ? N14 C80 C84 C83 -0.63(5) . . . . ? C79 C80 C84 C83 -179.09(3) . . . . ? C82 C83 C84 C80 -5.77(5) . . . . ? C83 C82 C85 C89 131.43(4) . . . . ? C81 C82 C85 C89 -51.54(4) . . . . ? C83 C82 C85 C86 -52.53(4) . . . . ? C81 C82 C85 C86 124.50(3) . . . . ? C89 C85 C86 N15 -8.45(4) . . . . ? C82 C85 C86 N15 175.41(2) . . . . ? N15 C87 C88 C89 -5.93(4) . . . . ? C90 C87 C88 C89 -178.40(3) . . . . ? C86 C85 C89 C88 12.03(4) . . . . ? C82 C85 C89 C88 -171.98(2) . . . . ? C87 C88 C89 C85 -4.89(4) . . . . ? C88 C87 C90 N16 -179.44(3) . . . . ? N15 C87 C90 N16 7.19(4) . . . . ? C96 C91 C92 C93 0.0 . . . . ? N16 C91 C92 C93 176.47(4) . . . . ? C91 C92 C93 C94 0.0 . . . . ? C92 C93 C94 C95 0.0 . . . . ? C93 C94 C95 C96 0.0 . . . . ? C94 C95 C96 C91 0.0 . . . . ? C92 C91 C96 C95 0.0 . . . . ? N16 C91 C96 C95 -176.36(4) . . . . ? C102 C97 C98 C99 0.0 . . . . ? N17 C97 C98 C99 -173.46(4) . . . . ? C97 C98 C99 C100 0.0 . . . . ? C98 C99 C100 C101 0.0 . . . . ? C99 C100 C101 C102 0.0 . . . . ? C100 C101 C102 C97 0.0 . . . . ? C98 C97 C102 C101 0.0 . . . . ? N17 C97 C102 C101 174.01(4) . . . . ? N17 C103 C104 N18 1.11(3) . . . . ? N17 C103 C104 C108 178.95(2) . . . . ? N18 C105 C106 C107 7.03(4) . . . . ? N18 C105 C106 C109 -179.73(2) . . . . ? C105 C106 C107 C108 -6.96(4) . . . . ? C109 C106 C107 C108 179.47(2) . . . . ? C106 C107 C108 C104 7.84(4) . . . . ? N18 C104 C108 C107 -9.53(3) . . . . ? C103 C104 C108 C107 172.96(2) . . . . ? C107 C106 C109 C110 -47.51(4) . . . . ? C105 C106 C109 C110 139.22(3) . . . . ? C107 C106 C109 C113 128.30(3) . . . . ? C105 C106 C109 C113 -44.96(4) . . . . ? C113 C109 C110 N19 -3.06(4) . . . . ? C106 C109 C110 N19 172.74(2) . . . . ? N19 C111 C112 C113 -3.87(4) . . . . ? C114 C111 C112 C113 175.76(2) . . . . ? C111 C112 C113 C109 5.56(4) . . . . ? C110 C109 C113 C112 -2.18(4) . . . . ? C106 C109 C113 C112 -177.86(2) . . . . ? C112 C111 C114 N20 -176.31(3) . . . . ? N19 C111 C114 N20 3.35(3) . . . . ? N20 C115 C116 C117 171.49(3) . . . . ? C120 C115 C116 C117 -3.07(6) . . . . ? C115 C116 C117 C118 0.54(6) . . . . ? C116 C117 C118 C119 1.88(6) . . . . ? C117 C118 C119 C120 -1.61(5) . . . . ? C118 C119 C120 C115 -0.95(5) . . . . ? C116 C115 C120 C119 3.28(5) . . . . ? N20 C115 C120 C119 -171.70(3) . . . . ? N21 C121 C122 C123 -179.78(3) . . . . ? C126 C121 C122 C123 2.12(5) . . . . ? C121 C122 C123 C124 -3.68(5) . . . . ? C122 C123 C124 C125 -4.42(6) . . . . ? C123 C124 C125 C126 14.22(7) . . . . ? C124 C125 C126 C121 -15.20(7) . . . . ? N21 C121 C126 C125 -169.72(5) . . . . ? C122 C121 C126 C125 8.31(7) . . . . ? N21 C127 C128 N22 8.85(4) . . . . ? N21 C127 C128 C132 -169.50(3) . . . . ? N22 C129 C130 C131 -4.63(6) . . . . ? N22 C129 C130 C130 -177.74(3) . . . 2_656 ? C129 C130 C131 C132 11.89(5) . . . . ? C130 C130 C131 C132 -174.49(3) 2_656 . . . ? C130 C131 C132 C128 -11.50(5) . . . . ? N22 C128 C132 C131 3.70(5) . . . . ? C127 C128 C132 C131 -178.08(3) . . . . ? C138 C133 C134 C135 0.0 . . . . ? N24 C133 C134 C135 -178.94(4) . . . . ? C133 C134 C135 C136 0.0 . . . . ? C134 C135 C136 C137 0.0 . . . . ? C135 C136 C137 C138 0.0 . . . . ? C136 C137 C138 C133 0.0 . . . . ? C134 C133 C138 C137 0.0 . . . . ? N24 C133 C138 C137 179.02(4) . . . . ? N24 C139 C140 N23 3.73(5) . . . . ? N24 C139 C140 C144 178.75(3) . . . . ? N23 C141 C142 C143 -3.69(5) . . . . ? N23 C141 C142 C142 175.95(2) . . . 2_656 ? C141 C142 C143 C144 -0.10(5) . . . . ? C142 C142 C143 C144 -179.73(2) 2_656 . . . ? C142 C143 C144 C140 8.53(5) . . . . ? N23 C140 C144 C143 -14.39(5) . . . . ? C139 C140 C144 C143 171.06(3) . . . . ? C8 C7 N1 C1 172.43(2) . . . . ? C8 C7 N1 Fe1 -0.78(4) . . . . ? C2 C1 N1 C7 83.50(4) . . . . ? C6 C1 N1 C7 -96.23(4) . . . . ? C2 C1 N1 Fe1 -103.46(3) . . . . ? C6 C1 N1 Fe1 76.81(3) . . . . ? C12 C8 N2 C9 -4.58(4) . . . . ? C7 C8 N2 C9 169.91(2) . . . . ? C12 C8 N2 Fe1 -171.39(2) . . . . ? C7 C8 N2 Fe1 3.09(3) . . . . ? C10 C9 N2 C8 1.08(4) . . . . ? C10 C9 N2 Fe1 166.527(19) . . . . ? C13 C14 N3 C15 4.26(4) . . . . ? C13 C14 N3 Fe2 -170.60(2) . . . . ? C16 C15 N3 C14 -3.14(4) . . . . ? C18 C15 N3 C14 168.23(2) . . . . ? C16 C15 N3 Fe2 172.445(19) . . . . ? C18 C15 N3 Fe2 -16.19(3) . . . . ? C15 C18 N4 C19 173.70(2) . . . . ? C15 C18 N4 Fe2 2.04(3) . . . . ? C20 C19 N4 C18 -97.49(4) . . . . ? C24 C19 N4 C18 88.12(4) . . . . ? C20 C19 N4 Fe2 73.59(4) . . . . ? C24 C19 N4 Fe2 -100.80(4) . . . . ? C32 C31 N5 C25 177.62(2) . . . . ? C32 C31 N5 Fe1 5.02(3) . . . . ? C26 C25 N5 C31 -95.21(3) . . . . ? C30 C25 N5 C31 83.82(3) . . . . ? C26 C25 N5 Fe1 76.59(3) . . . . ? C30 C25 N5 Fe1 -104.38(2) . . . . ? C36 C32 N6 C33 -2.38(4) . . . . ? C31 C32 N6 C33 174.29(2) . . . . ? C36 C32 N6 Fe1 174.60(2) . . . . ? C31 C32 N6 Fe1 -8.73(3) . . . . ? C34 C33 N6 C32 0.35(4) . . . . ? C34 C33 N6 Fe1 -176.133(19) . . . . ? C42 C39 N7 C38 170.95(3) . . . . ? C40 C39 N7 C38 -2.26(4) . . . . ? C42 C39 N7 Fe2 -7.47(3) . . . 2_755 ? C40 C39 N7 Fe2 179.31(2) . . . 2_755 ? C37 C38 N7 C39 -0.84(4) . . . . ? C37 C38 N7 Fe2 177.34(2) . . . 2_755 ? C39 C42 N8 C43 178.59(2) . . . . ? C39 C42 N8 Fe2 -8.40(4) . . . 2_755 ? C44 C43 N8 C42 -114.52(3) . . . . ? C48 C43 N8 C42 64.06(3) . . . . ? C44 C43 N8 Fe2 73.58(3) . . . 2_755 ? C48 C43 N8 Fe2 -107.83(2) . . . 2_755 ? C56 C55 N9 C49 176.54(2) . . . . ? C56 C55 N9 Fe1 -4.58(3) . . . . ? C50 C49 N9 C55 -111.33(4) . . . . ? C54 C49 N9 C55 68.50(4) . . . . ? C50 C49 N9 Fe1 69.94(4) . . . . ? C54 C49 N9 Fe1 -110.23(3) . . . . ? C64 C63 N11 C62 -0.33(5) . . . . ? C66 C63 N11 C62 173.80(3) . . . . ? C64 C63 N11 Fe2 -172.52(3) . . . . ? C66 C63 N11 Fe2 1.61(4) . . . . ? C61 C62 N11 C63 6.15(5) . . . . ? C61 C62 N11 Fe2 177.13(3) . . . . ? C63 C66 N12 C67 -177.11(3) . . . . ? C63 C66 N12 Fe2 5.37(4) . . . . ? C72 C67 N12 C66 -90.63(4) . . . . ? C68 C67 N12 C66 85.62(5) . . . . ? C72 C67 N12 Fe2 86.67(4) . . . . ? C68 C67 N12 Fe2 -97.07(4) . . . . ? C80 C79 N13 C73 171.42(2) . . . . ? C80 C79 N13 Fe3 -12.23(3) . . . . ? C74 C73 N13 C79 -83.76(3) . . . . ? C78 C73 N13 C79 99.33(3) . . . . ? C74 C73 N13 Fe3 100.54(3) . . . . ? C78 C73 N13 Fe3 -76.37(3) . . . . ? C82 C81 N14 C80 -0.45(3) . . . . ? C82 C81 N14 Fe3 -171.419(17) . . . . ? C84 C80 N14 C81 3.80(4) . . . . ? C79 C80 N14 C81 -177.59(2) . . . . ? C84 C80 N14 Fe3 176.29(3) . . . . ? C79 C80 N14 Fe3 -5.09(3) . . . . ? C85 C86 N15 C87 -1.55(3) . . . . ? C85 C86 N15 Fe4 177.139(18) . . . . ? C88 C87 N15 C86 8.82(4) . . . . ? C90 C87 N15 C86 -177.31(2) . . . . ? C88 C87 N15 Fe4 -170.00(2) . . . . ? C90 C87 N15 Fe4 3.87(3) . . . . ? C87 C90 N16 C91 175.85(2) . . . . ? C87 C90 N16 Fe4 -14.49(4) . . . . ? C92 C91 N16 C90 97.03(3) . . . . ? C96 C91 N16 C90 -86.56(3) . . . . ? C92 C91 N16 Fe4 -70.76(3) . . . . ? C96 C91 N16 Fe4 105.65(3) . . . . ? C104 C103 N17 C97 -179.56(2) . . . . ? C104 C103 N17 Fe3 -11.36(3) . . . . ? C98 C97 N17 C103 -108.20(3) . . . . ? C102 C97 N17 C103 78.07(3) . . . . ? C98 C97 N17 Fe3 85.79(3) . . . . ? C102 C97 N17 Fe3 -87.93(3) . . . . ? C106 C105 N18 C104 -8.75(4) . . . . ? C106 C105 N18 Fe3 169.659(19) . . . . ? C103 C104 N18 C105 -171.38(2) . . . . ? C108 C104 N18 C105 10.78(4) . . . . ? C103 C104 N18 Fe3 9.92(3) . . . . ? C108 C104 N18 Fe3 -167.92(2) . . . . ? C109 C110 N19 C111 4.80(4) . . . . ? C109 C110 N19 Fe4 178.679(19) . . . 2_656 ? C112 C111 N19 C110 -1.47(4) . . . . ? C114 C111 N19 C110 178.86(2) . . . . ? C112 C111 N19 Fe4 -176.16(2) . . . 2_656 ? C114 C111 N19 Fe4 4.16(3) . . . 2_656 ? C111 C114 N20 C115 178.92(2) . . . . ? C111 C114 N20 Fe4 -9.53(3) . . . 2_656 ? C116 C115 N20 C114 110.40(4) . . . . ? C120 C115 N20 C114 -74.91(4) . . . . ? C116 C115 N20 Fe4 -60.05(5) . . . 2_656 ? C120 C115 N20 Fe4 114.64(3) . . . 2_656 ? C128 C127 N21 C121 179.70(3) . . . . ? C128 C127 N21 Fe3 -9.37(4) . . . . ? C126 C121 N21 C127 -70.92(5) . . . . ? C122 C121 N21 C127 111.07(4) . . . . ? C126 C121 N21 Fe3 119.50(4) . . . . ? C122 C121 N21 Fe3 -58.50(4) . . . . ? C132 C128 N22 C129 3.94(5) . . . . ? C127 C128 N22 C129 -174.49(3) . . . . ? C132 C128 N22 Fe3 174.48(3) . . . . ? C127 C128 N22 Fe3 -3.95(4) . . . . ? C130 C129 N22 C128 -3.58(5) . . . . ? C130 C129 N22 Fe3 -172.78(3) . . . . ? C142 C141 N23 C140 -1.60(5) . . . . ? C142 C141 N23 Fe4 178.70(2) . . . . ? C144 C140 N23 C141 10.76(5) . . . . ? C139 C140 N23 C141 -174.04(3) . . . . ? C144 C140 N23 Fe4 -169.50(3) . . . . ? C139 C140 N23 Fe4 5.71(3) . . . . ? C140 C139 N24 C133 -175.97(3) . . . . ? C140 C139 N24 Fe4 -10.96(4) . . . . ? C134 C133 N24 C139 81.15(3) . . . . ? C138 C133 N24 C139 -97.83(3) . . . . ? C134 C133 N24 Fe4 -81.65(2) . . . . ? C138 C133 N24 Fe4 99.37(2) . . . . ? O1 S1 C145 F1 -59.3 . . . . ? O1A S1 C145 F1 177.1 . . . . ? O1B S1 C145 F1 61.4 . . . . ? O1 S1 C145 F1A 60.2 . . . . ? O1A S1 C145 F1A -63.4 . . . . ? O1B S1 C145 F1A -179.1 . . . . ? O1 S1 C145 F1B -179.8 . . . . ? O1A S1 C145 F1B 56.6 . . . . ? O1B S1 C145 F1B -59.1 . . . . ? O2 S2 C146 F2 -62.7 . . . . ? O2B S2 C146 F2 63.6 . . . . ? O2A S2 C146 F2 177.6 . . . . ? O2 S2 C146 F2A 56.4 . . . . ? O2B S2 C146 F2A -177.3 . . . . ? O2A S2 C146 F2A -63.3 . . . . ? O2 S2 C146 F2B 177.8 . . . . ? O2B S2 C146 F2B -55.9 . . . . ? O2A S2 C146 F2B 58.2 . . . . ? S4 N28 S3 O5 31.31(4) . . . . ? S4 N28 S3 O6 166.162(19) . . . . ? S4 N28 S3 C147 -100.11(3) . . . . ? F5 C147 S3 O5 -175.90(5) . . . . ? F7 C147 S3 O5 52.97(5) . . . . ? F6 C147 S3 O5 -49.77(5) . . . . ? F5 C147 S3 N28 -33.28(6) . . . . ? F7 C147 S3 N28 -164.41(4) . . . . ? F6 C147 S3 N28 92.85(5) . . . . ? F5 C147 S3 O6 66.47(6) . . . . ? F7 C147 S3 O6 -64.65(5) . . . . ? F6 C147 S3 O6 -167.40(4) . . . . ? F10 C148 S4 O8 83.99(5) . . . . ? F9 C148 S4 O8 -155.41(4) . . . . ? F8 C148 S4 O8 -53.19(6) . . . . ? F10 C148 S4 O7 -56.44(5) . . . . ? F9 C148 S4 O7 64.16(6) . . . . ? F8 C148 S4 O7 166.38(4) . . . . ? F10 C148 S4 N28 -152.39(4) . . . . ? F9 C148 S4 N28 -31.79(5) . . . . ? F8 C148 S4 N28 70.43(5) . . . . ? S3 N28 S4 O8 28.82(3) . . . . ? S3 N28 S4 O7 159.81(2) . . . . ? S3 N28 S4 C148 -93.83(3) . . . . ? S6 N27 S5 O10 -23.65(4) . . . . ? S6 N27 S5 O9 -152.18(3) . . . . ? S6 N27 S5 C149 93.87(4) . . . . ? F11 C149 S5 O10 -177.08(4) . . . . ? F12 C149 S5 O10 44.06(6) . . . . ? F13 C149 S5 O10 -66.70(4) . . . . ? F11 C149 S5 O9 -50.30(5) . . . . ? F12 C149 S5 O9 170.84(5) . . . . ? F13 C149 S5 O9 60.09(5) . . . . ? F11 C149 S5 N27 62.93(5) . . . . ? F12 C149 S5 N27 -75.93(6) . . . . ? F13 C149 S5 N27 173.31(3) . . . . ? S5 N27 S6 O11 -15.15(4) . . . . ? S5 N27 S6 O12 -158.71(3) . . . . ? S5 N27 S6 C150 92.56(4) . . . . ? F16 C150 S6 O11 60.99(5) . . . . ? F15 C150 S6 O11 -78.58(6) . . . . ? F14 C150 S6 O11 -175.14(4) . . . . ? F16 C150 S6 O12 -171.28(5) . . . . ? F15 C150 S6 O12 49.15(6) . . . . ? F14 C150 S6 O12 -47.41(4) . . . . ? F16 C150 S6 N27 -62.35(6) . . . . ? F15 C150 S6 N27 158.08(5) . . . . ? F14 C150 S6 N27 61.52(5) . . . . ? C55 N9 Fe1 N5 177.05(2) . . . . ? C49 N9 Fe1 N5 -4.21(3) . . . . ? C55 N9 Fe1 N1 -85.96(3) . . . . ? C49 N9 Fe1 N1 92.78(3) . . . . ? C55 N9 Fe1 N10 0.27(2) . . . . ? C49 N9 Fe1 N10 179.01(3) . . . . ? C55 N9 Fe1 N6 97.34(3) . . . . ? C49 N9 Fe1 N6 -83.92(3) . . . . ? C31 N5 Fe1 N9 -96.18(2) . . . . ? C25 N5 Fe1 N9 91.78(2) . . . . ? C31 N5 Fe1 N1 163.18(2) . . . . ? C25 N5 Fe1 N1 -8.85(2) . . . . ? C31 N5 Fe1 N6 -7.44(2) . . . . ? C25 N5 Fe1 N6 -179.47(2) . . . . ? C31 N5 Fe1 N2 86.48(2) . . . . ? C25 N5 Fe1 N2 -85.55(2) . . . . ? C7 N1 Fe1 N9 175.86(2) . . . . ? C1 N1 Fe1 N9 2.61(2) . . . . ? C7 N1 Fe1 N5 -85.74(3) . . . . ? C1 N1 Fe1 N5 101.02(3) . . . . ? C7 N1 Fe1 N10 95.07(3) . . . . ? C1 N1 Fe1 N10 -78.18(3) . . . . ? C7 N1 Fe1 N6 -22.78(7) . . . . ? C1 N1 Fe1 N6 163.98(4) . . . . ? C7 N1 Fe1 N2 1.86(2) . . . . ? C1 N1 Fe1 N2 -171.39(2) . . . . ? C57 N10 Fe1 N9 -172.690(10) . . . . ? C56 N10 Fe1 N9 4.083(10) . . . . ? C57 N10 Fe1 N1 -72.450(17) . . . . ? C56 N10 Fe1 N1 104.323(17) . . . . ? C57 N10 Fe1 N6 98.320(15) . . . . ? C56 N10 Fe1 N6 -84.906(16) . . . . ? C57 N10 Fe1 N2 4.297(10) . . . . ? C56 N10 Fe1 N2 -178.929(10) . . . . ? C32 N6 Fe1 N9 106.02(3) . . . . ? C33 N6 Fe1 N9 -77.26(3) . . . . ? C32 N6 Fe1 N5 8.630(19) . . . . ? C33 N6 Fe1 N5 -174.65(2) . . . . ? C32 N6 Fe1 N1 -55.63(6) . . . . ? C33 N6 Fe1 N1 121.09(6) . . . . ? C32 N6 Fe1 N10 -172.724(18) . . . . ? C33 N6 Fe1 N10 3.99(2) . . . . ? C32 N6 Fe1 N2 -79.62(3) . . . . ? C33 N6 Fe1 N2 97.09(3) . . . . ? C8 N2 Fe1 N5 93.25(3) . . . . ? C9 N2 Fe1 N5 -72.44(3) . . . . ? C8 N2 Fe1 N1 -2.74(2) . . . . ? C9 N2 Fe1 N1 -168.43(2) . . . . ? C8 N2 Fe1 N10 -89.87(3) . . . . ? C9 N2 Fe1 N10 104.44(3) . . . . ? C8 N2 Fe1 N6 172.95(2) . . . . ? C9 N2 Fe1 N6 7.26(2) . . . . ? C66 N12 Fe2 N7 90.28(3) . . . 2_755 ? C67 N12 Fe2 N7 -87.05(3) . . . 2_755 ? C66 N12 Fe2 N8 170.41(3) . . . 2_755 ? C67 N12 Fe2 N8 -6.92(3) . . . 2_755 ? C66 N12 Fe2 N4 -89.85(3) . . . . ? C67 N12 Fe2 N4 92.82(3) . . . . ? C66 N12 Fe2 N11 -3.55(3) . . . . ? C67 N12 Fe2 N11 179.12(3) . . . . ? C18 N4 Fe2 N12 165.058(19) . . . . ? C19 N4 Fe2 N12 -6.55(2) . . . . ? C18 N4 Fe2 N8 -95.65(3) . . . 2_755 ? C19 N4 Fe2 N8 92.75(3) . . . 2_755 ? C18 N4 Fe2 N11 85.97(3) . . . . ? C19 N4 Fe2 N11 -85.64(3) . . . . ? C18 N4 Fe2 N3 -8.017(19) . . . . ? C19 N4 Fe2 N3 -179.62(2) . . . . ? C63 N11 Fe2 N7 -84.78(3) . . . 2_755 ? C62 N11 Fe2 N7 103.62(3) . . . 2_755 ? C63 N11 Fe2 N12 0.74(2) . . . . ? C62 N11 Fe2 N12 -170.85(3) . . . . ? C63 N11 Fe2 N4 102.01(3) . . . . ? C62 N11 Fe2 N4 -69.58(3) . . . . ? C63 N11 Fe2 N3 -178.50(2) . . . . ? C62 N11 Fe2 N3 9.90(3) . . . . ? C14 N3 Fe2 N7 7.41(2) . . . 2_755 ? C15 N3 Fe2 N7 -167.806(18) . . . 2_755 ? C14 N3 Fe2 N8 -73.27(3) . . . 2_755 ? C15 N3 Fe2 N8 111.52(2) . . . 2_755 ? C14 N3 Fe2 N4 -171.62(2) . . . . ? C15 N3 Fe2 N4 13.161(18) . . . . ? C14 N3 Fe2 N11 100.71(3) . . . . ? C15 N3 Fe2 N11 -74.51(2) . . . . ? C105 N18 Fe3 N21 71.39(3) . . . . ? C104 N18 Fe3 N21 -110.14(3) . . . . ? C105 N18 Fe3 N22 -9.00(2) . . . . ? C104 N18 Fe3 N22 169.463(17) . . . . ? C105 N18 Fe3 N14 -107.57(3) . . . . ? C104 N18 Fe3 N14 70.90(3) . . . . ? C105 N18 Fe3 N17 169.27(2) . . . . ? C104 N18 Fe3 N17 -12.267(17) . . . . ? C127 N21 Fe3 N18 -89.87(3) . . . . ? C121 N21 Fe3 N18 79.38(3) . . . . ? C127 N21 Fe3 N13 91.62(3) . . . . ? C121 N21 Fe3 N13 -99.13(3) . . . . ? C127 N21 Fe3 N22 5.87(2) . . . . ? C121 N21 Fe3 N22 175.11(3) . . . . ? C127 N21 Fe3 N17 -171.78(2) . . . . ? C121 N21 Fe3 N17 -2.53(3) . . . . ? C79 N13 Fe3 N21 -171.555(19) . . . . ? C73 N13 Fe3 N21 4.16(2) . . . . ? C79 N13 Fe3 N22 -91.47(3) . . . . ? C73 N13 Fe3 N22 84.24(3) . . . . ? C79 N13 Fe3 N14 7.333(19) . . . . ? C73 N13 Fe3 N14 -176.95(2) . . . . ? C79 N13 Fe3 N17 90.05(3) . . . . ? C73 N13 Fe3 N17 -94.23(3) . . . . ? C128 N22 Fe3 N18 89.11(3) . . . . ? C129 N22 Fe3 N18 -101.41(3) . . . . ? C128 N22 Fe3 N21 -0.35(2) . . . . ? C129 N22 Fe3 N21 169.13(3) . . . . ? C128 N22 Fe3 N13 -95.53(3) . . . . ? C129 N22 Fe3 N13 73.95(3) . . . . ? C128 N22 Fe3 N14 -177.92(2) . . . . ? C129 N22 Fe3 N14 -8.44(3) . . . . ? C81 N14 Fe3 N18 -7.63(2) . . . . ? C80 N14 Fe3 N18 -179.181(16) . . . . ? C81 N14 Fe3 N13 170.78(2) . . . . ? C80 N14 Fe3 N13 -0.768(16) . . . . ? C81 N14 Fe3 N22 -103.73(3) . . . . ? C80 N14 Fe3 N22 84.72(2) . . . . ? C81 N14 Fe3 N17 74.00(3) . . . . ? C80 N14 Fe3 N17 -97.55(2) . . . . ? C103 N17 Fe3 N18 13.117(19) . . . . ? C97 N17 Fe3 N18 179.623(19) . . . . ? C103 N17 Fe3 N21 102.43(2) . . . . ? C97 N17 Fe3 N21 -91.06(2) . . . . ? C103 N17 Fe3 N13 -162.162(19) . . . . ? C97 N17 Fe3 N13 4.345(19) . . . . ? C103 N17 Fe3 N14 -79.94(2) . . . . ? C97 N17 Fe3 N14 86.57(2) . . . . ? C86 N15 Fe4 N20 74.97(3) . . . 2_656 ? C87 N15 Fe4 N20 -106.35(2) . . . 2_656 ? C86 N15 Fe4 N23 -101.17(3) . . . . ? C87 N15 Fe4 N23 77.51(2) . . . . ? C86 N15 Fe4 N16 172.51(2) . . . . ? C87 N15 Fe4 N16 -8.807(19) . . . . ? C86 N15 Fe4 N19 -6.91(2) . . . 2_656 ? C87 N15 Fe4 N19 171.766(18) . . . 2_656 ? C141 N23 Fe4 N15 -6.03(3) . . . . ? C140 N23 Fe4 N15 174.26(2) . . . . ? C141 N23 Fe4 N16 74.89(3) . . . . ? C140 N23 Fe4 N16 -104.82(3) . . . . ? C141 N23 Fe4 N19 -101.76(3) . . . 2_656 ? C140 N23 Fe4 N19 78.53(2) . . . 2_656 ? C141 N23 Fe4 N24 170.92(3) . . . . ? C140 N23 Fe4 N24 -8.79(2) . . . . ? C90 N16 Fe4 N15 12.63(2) . . . . ? C91 N16 Fe4 N15 -179.29(2) . . . . ? C90 N16 Fe4 N20 101.84(3) . . . 2_656 ? C91 N16 Fe4 N20 -90.08(3) . . . 2_656 ? C90 N16 Fe4 N23 -81.75(3) . . . . ? C91 N16 Fe4 N23 86.32(3) . . . . ? C90 N16 Fe4 N24 -161.91(2) . . . . ? C91 N16 Fe4 N24 6.16(2) . . . . ? C139 N24 Fe4 N20 -165.27(2) . . . 2_656 ? C133 N24 Fe4 N20 -1.40(2) . . . 2_656 ? C139 N24 Fe4 N23 10.64(2) . . . . ? C133 N24 Fe4 N23 174.50(2) . . . . ? C139 N24 Fe4 N16 96.63(3) . . . . ? C133 N24 Fe4 N16 -99.51(3) . . . . ? C139 N24 Fe4 N19 -83.61(3) . . . 2_656 ? C133 N24 Fe4 N19 80.25(3) . . . 2_656 ? _diffrn_measured_fraction_theta_max 0.902 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.903 _refine_diff_density_max 1.101 _refine_diff_density_min -0.644 _refine_diff_density_rms 0.109