# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Christopher Moody' 'Alexander Blake' 'Kevin M Joly' 'J H R Tucker' 'Claire Wilson' _publ_contact_author_name 'Christopher Moody' _publ_contact_author_email C.J.MOODY@NOTTINGHAM.AC.UK _publ_section_title ; Competition between planar and central chiral control elements in nucleophilic addition to ferrocenyl imine derivatives ; # Attachment 'Structure9a.cif' data_fcusno _database_code_depnum_ccdc_archive 'CCDC 687674' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H25 Fe N3 O2 S' _chemical_formula_weight 499.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.7541(5) _cell_length_b 35.144(2) _cell_length_c 8.9281(6) _cell_angle_alpha 90.00 _cell_angle_beta 101.221(1) _cell_angle_gamma 90.00 _cell_volume 2386.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6448 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 27.35 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.390 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 0.748 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.714 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'Bruker SADABS v2.05' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source ' sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 14760 _diffrn_reflns_av_R_equivalents 0.016 _diffrn_reflns_av_sigmaI/netI 0.0374 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.40 _diffrn_reflns_theta_max 27.51 _reflns_number_total 10473 _reflns_number_gt 9738 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker SMART version 5.625 (Bruker, 2001)' _computing_cell_refinement 'Bruker SAINT version 6.36a (Bruker, 2000)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'enCIFer (CCDC, 2003); PLATON (Spek, 2003)' _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^)+(0.0630P)^2^+0.6359P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'geom, Me from difmap' _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 -0.016(11) _chemical_absolute_configuration ad _refine_ls_number_reflns 10473 _refine_ls_number_parameters 597 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0452 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.1064 _refine_ls_wR_factor_gt 0.1034 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.27723(5) 0.035780(11) 0.08127(4) 0.02951(9) Uani 1 1 d . . . S1 S -0.13928(9) 0.126171(18) 0.05508(8) 0.03097(15) Uani 1 1 d . . . O1 O 0.5875(4) 0.25236(9) -0.4235(4) 0.0708(9) Uani 1 1 d . . . O2 O 0.7565(3) 0.20679(8) -0.3235(3) 0.0489(6) Uani 1 1 d . . . N1 N 0.0399(3) 0.10952(6) -0.1642(3) 0.0261(4) Uani 1 1 d . . . H1A H 0.1160 0.1161 -0.2209 0.031 Uiso 1 1 calc R . . N2 N 0.0747(3) 0.17020(6) -0.0631(3) 0.0280(5) Uani 1 1 d . . . H2A H 0.0311 0.1875 -0.0097 0.034 Uiso 1 1 calc R . . N3 N 0.6190(4) 0.22447(8) -0.3395(3) 0.0432(6) Uani 1 1 d . . . C1 C 0.0895(3) 0.04016(8) -0.1133(3) 0.0279(5) Uani 1 1 d . . . C2 C 0.0446(4) 0.01087(8) -0.0173(3) 0.0362(6) Uani 1 1 d . . . C3 C 0.1837(5) -0.01630(9) 0.0055(4) 0.0487(9) Uani 1 1 d . . . H3A H 0.1893 -0.0400 0.0686 0.058 Uiso 1 1 calc R . . C4 C 0.3132(5) -0.00388(11) -0.0760(4) 0.0513(9) Uani 1 1 d . . . H4A H 0.4260 -0.0173 -0.0802 0.062 Uiso 1 1 calc R . . C5 C 0.2557(4) 0.03100(10) -0.1501(3) 0.0400(7) Uani 1 1 d . . . H5A H 0.3206 0.0465 -0.2152 0.048 Uiso 1 1 calc R . . C6 C 0.4953(4) 0.03619(12) 0.2534(4) 0.0473(7) Uani 1 1 d . . . H6A H 0.5968 0.0182 0.2652 0.057 Uiso 1 1 calc R . . C7 C 0.3405(5) 0.03130(11) 0.3131(3) 0.0490(8) Uani 1 1 d . . . H7A H 0.3138 0.0090 0.3745 0.059 Uiso 1 1 calc R . . C8 C 0.2303(5) 0.06286(10) 0.2716(3) 0.0420(7) Uani 1 1 d . . . H8A H 0.1126 0.0671 0.2988 0.050 Uiso 1 1 calc R . . C9 C 0.3158(4) 0.08752(9) 0.1846(3) 0.0385(7) Uani 1 1 d . . . H9A H 0.2683 0.1123 0.1390 0.046 Uiso 1 1 calc R . . C10 C 0.4792(4) 0.07138(10) 0.1721(4) 0.0439(7) Uani 1 1 d . . . H10A H 0.5677 0.0826 0.1170 0.053 Uiso 1 1 calc R . . C11 C -0.0345(3) 0.07104(7) -0.1833(3) 0.0259(5) Uani 1 1 d . . . H11A H -0.1389 0.0704 -0.1329 0.031 Uiso 1 1 calc R . . C12 C -0.1003(4) 0.06346(8) -0.3556(3) 0.0326(6) Uani 1 1 d . . . H12A H -0.1878 0.0831 -0.3977 0.039 Uiso 1 1 calc R . . H12B H -0.0001 0.0657 -0.4089 0.039 Uiso 1 1 calc R . . C13 C -0.1821(4) 0.02483(8) -0.3866(3) 0.0316(6) Uani 1 1 d . . . C14 C -0.3411(4) 0.01612(10) -0.3459(4) 0.0405(7) Uani 1 1 d . . . H14A H -0.4006 0.0352 -0.3001 0.049 Uiso 1 1 calc R . . C15 C -0.4155(5) -0.01963(11) -0.3703(4) 0.0502(9) Uani 1 1 d . . . H15A H -0.5247 -0.0249 -0.3414 0.060 Uiso 1 1 calc R . . C16 C -0.3312(6) -0.04757(11) -0.4364(5) 0.0591(10) Uani 1 1 d . . . H16A H -0.3808 -0.0723 -0.4522 0.071 Uiso 1 1 calc R . . C17 C -0.1761(6) -0.03950(12) -0.4790(5) 0.0640(11) Uani 1 1 d . . . H17A H -0.1191 -0.0587 -0.5266 0.077 Uiso 1 1 calc R . . C18 C -0.0993(5) -0.00372(10) -0.4541(4) 0.0480(8) Uani 1 1 d . . . H18A H 0.0100 0.0012 -0.4834 0.058 Uiso 1 1 calc R . . C19 C -0.0007(3) 0.13514(7) -0.0662(3) 0.0254(5) Uani 1 1 d . . . C21 C -0.1173(5) 0.00971(10) 0.0527(4) 0.0480(8) Uani 1 1 d . . . H21A H -0.1510 0.0357 0.0745 0.072 Uiso 1 1 calc R . . H21B H -0.0923 -0.0050 0.1479 0.072 Uiso 1 1 calc R . . H21C H -0.2137 -0.0024 -0.0187 0.072 Uiso 1 1 calc R . . C22 C 0.2121(3) 0.18263(7) -0.1329(3) 0.0245(5) Uani 1 1 d . . . C23 C 0.3684(4) 0.16245(8) -0.1218(3) 0.0298(5) Uani 1 1 d . . . H23A H 0.3827 0.1388 -0.0696 0.036 Uiso 1 1 calc R . . C24 C 0.5030(4) 0.17674(8) -0.1864(3) 0.0326(6) Uani 1 1 d . . . H24A H 0.6100 0.1631 -0.1790 0.039 Uiso 1 1 calc R . . C25 C 0.4798(4) 0.21103(8) -0.2616(3) 0.0314(6) Uani 1 1 d . . . C26 C 0.3286(4) 0.23219(8) -0.2725(4) 0.0347(6) Uani 1 1 d . . . H26A H 0.3168 0.2560 -0.3235 0.042 Uiso 1 1 calc R . . C27 C 0.1933(4) 0.21785(8) -0.2072(3) 0.0308(6) Uani 1 1 d . . . H27A H 0.0879 0.2320 -0.2131 0.037 Uiso 1 1 calc R . . Fe2 Fe 0.87882(6) 0.338720(12) 0.47050(6) 0.04245(12) Uani 1 1 d . . . S1A S 0.88601(12) 0.24944(2) 0.03612(10) 0.0428(2) Uani 1 1 d . . . O1A O 0.2622(4) 0.11399(9) 0.5847(3) 0.0573(7) Uani 1 1 d . . . O2A O 0.0717(4) 0.15599(11) 0.4849(4) 0.0715(9) Uani 1 1 d . . . N1A N 0.6652(4) 0.26898(7) 0.2179(3) 0.0380(6) Uani 1 1 d . . . H1AA H 0.6201 0.2633 0.2983 0.046 Uiso 1 1 calc R . . N2A N 0.7237(3) 0.20493(6) 0.2024(3) 0.0325(5) Uani 1 1 d . . . H2AA H 0.8008 0.1882 0.1827 0.039 Uiso 1 1 calc R . . N3A N 0.2169(4) 0.14136(10) 0.5021(3) 0.0497(8) Uani 1 1 d . . . C1A C 0.6782(4) 0.33645(8) 0.2864(4) 0.0339(6) Uani 1 1 d . . . C2A C 0.7723(5) 0.37160(9) 0.2864(4) 0.0497(8) Uani 1 1 d . . . C3A C 0.7617(6) 0.39043(11) 0.4263(5) 0.0648(12) Uani 1 1 d . . . H3AA H 0.8176 0.4154 0.4601 0.078 Uiso 1 1 calc R . . C4A C 0.6658(7) 0.36834(12) 0.5097(5) 0.0664(12) Uani 1 1 d . . . H4AA H 0.6395 0.3748 0.6120 0.080 Uiso 1 1 calc R . . C5A C 0.6115(4) 0.33530(11) 0.4243(4) 0.0451(8) Uani 1 1 d . . . H5AA H 0.5405 0.3141 0.4564 0.054 Uiso 1 1 calc R . . C6A C 0.9906(7) 0.30876(15) 0.6597(6) 0.0742(14) Uani 1 1 d . . . H6AA H 0.9340 0.3025 0.7483 0.089 Uiso 1 1 calc R . . C7A C 1.0899(6) 0.34170(15) 0.6443(5) 0.0743(14) Uani 1 1 d . . . H7AA H 1.1161 0.3628 0.7203 0.089 Uiso 1 1 calc R . . C8A C 1.1475(5) 0.33954(13) 0.5051(5) 0.0615(10) Uani 1 1 d . . . H8AA H 1.2213 0.3588 0.4639 0.074 Uiso 1 1 calc R . . C9A C 1.0813(5) 0.30517(11) 0.4334(5) 0.0574(10) Uani 1 1 d . . . H9AA H 1.1000 0.2955 0.3323 0.069 Uiso 1 1 calc R . . C10A C 0.9861(5) 0.28671(11) 0.5322(6) 0.0607(11) Uani 1 1 d . . . H10B H 0.9239 0.2618 0.5118 0.073 Uiso 1 1 calc R . . C11A C 0.6434(5) 0.30809(8) 0.1602(4) 0.0385(7) Uani 1 1 d . . . H11B H 0.7295 0.3125 0.0919 0.046 Uiso 1 1 calc R . . C12A C 0.4569(6) 0.31175(9) 0.0641(5) 0.0547(9) Uani 1 1 d . . . H12C H 0.4425 0.2934 -0.0216 0.066 Uiso 1 1 calc R . . H12D H 0.3701 0.3052 0.1280 0.066 Uiso 1 1 calc R . . C13A C 0.4203(5) 0.35180(9) 0.0005(4) 0.0475(8) Uani 1 1 d . . . C14A C 0.4898(7) 0.36396(12) -0.1210(5) 0.0669(12) Uani 1 1 d . . . H14B H 0.5581 0.3470 -0.1683 0.080 Uiso 1 1 calc R . . C15A C 0.4610(7) 0.40120(12) -0.1759(5) 0.0655(12) Uani 1 1 d . . . H15B H 0.5113 0.4097 -0.2589 0.079 Uiso 1 1 calc R . . C16A C 0.3590(5) 0.42523(10) -0.1083(4) 0.0512(9) Uani 1 1 d . . . H16B H 0.3388 0.4506 -0.1445 0.061 Uiso 1 1 calc R . . C17A C 0.2871(6) 0.41301(10) 0.0098(5) 0.0554(9) Uani 1 1 d . . . H17B H 0.2144 0.4295 0.0546 0.066 Uiso 1 1 calc R . . C18A C 0.3202(5) 0.37637(10) 0.0648(4) 0.0527(9) Uani 1 1 d . . . H18B H 0.2720 0.3682 0.1494 0.063 Uiso 1 1 calc R . . C19A C 0.7480(4) 0.24136(8) 0.1579(3) 0.0322(6) Uani 1 1 d . . . C21A C 0.8607(6) 0.38608(13) 0.1653(6) 0.0740(14) Uani 1 1 d . . . H21D H 0.7786 0.4020 0.0943 0.111 Uiso 1 1 calc R . . H21E H 0.8988 0.3646 0.1097 0.111 Uiso 1 1 calc R . . H21F H 0.9633 0.4013 0.2115 0.111 Uiso 1 1 calc R . . C22A C 0.5921(4) 0.19044(8) 0.2756(3) 0.0279(5) Uani 1 1 d . . . C23A C 0.4194(4) 0.20478(8) 0.2481(3) 0.0341(6) Uani 1 1 d . . . H23B H 0.3872 0.2253 0.1792 0.041 Uiso 1 1 calc R . . C24A C 0.2967(4) 0.18851(10) 0.3229(4) 0.0400(7) Uani 1 1 d . . . H24B H 0.1800 0.1981 0.3072 0.048 Uiso 1 1 calc R . . C25A C 0.3456(4) 0.15854(9) 0.4196(3) 0.0362(6) Uani 1 1 d . . . C26A C 0.5115(4) 0.14308(9) 0.4434(3) 0.0339(6) Uani 1 1 d . . . H26B H 0.5400 0.1216 0.5082 0.041 Uiso 1 1 calc R . . C27A C 0.6366(4) 0.15924(8) 0.3716(3) 0.0295(5) Uani 1 1 d . . . H27C H 0.7523 0.1491 0.3878 0.035 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 0.0314(2) 0.02723(19) 0.02834(18) -0.00149(16) 0.00201(14) 0.00180(16) S1 0.0337(3) 0.0209(3) 0.0445(4) 0.0038(3) 0.0228(3) 0.0027(3) O1 0.0653(19) 0.0614(17) 0.097(2) 0.0229(17) 0.0435(17) -0.0105(14) O2 0.0273(11) 0.0638(15) 0.0593(15) -0.0097(12) 0.0179(10) -0.0114(11) N1 0.0288(12) 0.0203(10) 0.0325(12) 0.0008(8) 0.0142(9) -0.0013(8) N2 0.0332(12) 0.0178(10) 0.0371(12) 0.0010(9) 0.0170(10) 0.0017(9) N3 0.0347(14) 0.0481(16) 0.0496(16) -0.0031(13) 0.0153(12) -0.0155(12) C1 0.0315(13) 0.0239(13) 0.0268(12) -0.0036(10) 0.0017(10) 0.0019(11) C2 0.0460(17) 0.0237(13) 0.0349(15) -0.0011(11) -0.0020(12) -0.0074(12) C3 0.068(2) 0.0227(15) 0.0477(19) -0.0059(13) -0.0088(16) 0.0073(14) C4 0.053(2) 0.050(2) 0.0445(18) -0.0157(15) -0.0057(15) 0.0279(17) C5 0.0370(15) 0.0514(19) 0.0317(14) -0.0087(13) 0.0070(11) 0.0140(14) C6 0.0416(17) 0.0512(19) 0.0420(16) -0.0056(17) -0.0092(13) 0.0045(17) C7 0.064(2) 0.051(2) 0.0283(14) 0.0033(14) -0.0014(13) -0.0025(17) C8 0.0462(18) 0.0531(19) 0.0267(14) -0.0082(13) 0.0068(13) -0.0032(15) C9 0.0427(17) 0.0360(16) 0.0331(15) -0.0079(12) -0.0018(12) -0.0050(13) C10 0.0370(17) 0.0458(18) 0.0462(18) -0.0077(14) 0.0016(13) -0.0117(14) C11 0.0266(13) 0.0207(12) 0.0319(13) 0.0003(9) 0.0094(10) -0.0012(9) C12 0.0314(15) 0.0341(14) 0.0308(14) 0.0054(11) 0.0026(11) 0.0016(11) C13 0.0327(14) 0.0363(15) 0.0229(12) -0.0020(10) -0.0014(10) 0.0015(11) C14 0.0355(16) 0.0496(18) 0.0350(16) -0.0079(13) 0.0032(12) -0.0043(14) C15 0.052(2) 0.062(2) 0.0355(17) -0.0052(15) 0.0037(14) -0.0227(17) C16 0.075(3) 0.0379(19) 0.055(2) -0.0067(16) -0.0114(19) -0.0137(18) C17 0.067(3) 0.044(2) 0.074(3) -0.0213(19) -0.005(2) 0.0127(19) C18 0.0373(17) 0.051(2) 0.054(2) -0.0152(16) 0.0041(14) 0.0036(14) C19 0.0229(12) 0.0216(12) 0.0332(13) 0.0054(10) 0.0091(10) 0.0042(9) C21 0.0460(19) 0.0422(18) 0.053(2) 0.0120(15) 0.0030(15) -0.0178(15) C22 0.0246(12) 0.0237(12) 0.0267(12) -0.0002(10) 0.0088(10) -0.0027(9) C23 0.0312(14) 0.0248(12) 0.0334(14) 0.0039(10) 0.0061(11) 0.0045(10) C24 0.0246(13) 0.0374(15) 0.0357(14) -0.0009(12) 0.0058(11) 0.0010(11) C25 0.0274(13) 0.0343(14) 0.0340(14) -0.0038(11) 0.0101(11) -0.0094(11) C26 0.0321(15) 0.0268(13) 0.0468(17) 0.0085(13) 0.0119(12) -0.0023(11) C27 0.0260(13) 0.0247(13) 0.0426(16) 0.0035(11) 0.0087(11) 0.0017(10) Fe2 0.0450(3) 0.0289(2) 0.0525(3) 0.00656(19) 0.0071(2) 0.00685(19) S1A 0.0598(5) 0.0239(3) 0.0541(5) 0.0032(3) 0.0348(4) 0.0050(3) O1A 0.0683(18) 0.0628(17) 0.0493(14) -0.0073(13) 0.0323(13) -0.0259(14) O2A 0.0367(15) 0.110(3) 0.0734(19) -0.0173(18) 0.0254(13) -0.0160(15) N1A 0.0535(16) 0.0227(11) 0.0440(14) 0.0055(10) 0.0245(12) 0.0106(11) N2A 0.0357(13) 0.0209(10) 0.0465(14) 0.0002(10) 0.0217(11) 0.0045(9) N3A 0.0366(16) 0.075(2) 0.0418(16) -0.0251(15) 0.0190(12) -0.0239(14) C1A 0.0363(15) 0.0215(12) 0.0466(16) 0.0078(12) 0.0148(12) 0.0089(12) C2A 0.050(2) 0.0320(16) 0.064(2) 0.0174(15) 0.0035(16) 0.0068(14) C3A 0.078(3) 0.0298(18) 0.076(3) -0.0053(17) -0.011(2) 0.0171(18) C4A 0.084(3) 0.054(2) 0.063(2) -0.0052(19) 0.018(2) 0.034(2) C5A 0.0406(17) 0.0468(18) 0.0519(18) 0.0051(15) 0.0191(14) 0.0187(15) C6A 0.078(3) 0.075(3) 0.070(3) 0.034(2) 0.015(2) 0.033(3) C7A 0.078(3) 0.064(3) 0.067(3) -0.009(2) -0.020(2) 0.024(2) C8A 0.0404(19) 0.052(2) 0.089(3) 0.016(2) 0.0064(18) -0.0032(17) C9A 0.049(2) 0.052(2) 0.069(3) 0.0103(18) 0.0075(18) 0.0222(17) C10A 0.047(2) 0.0350(17) 0.096(3) 0.025(2) 0.003(2) 0.0071(15) C11A 0.0517(19) 0.0235(13) 0.0446(17) 0.0053(12) 0.0199(14) 0.0083(12) C12A 0.069(3) 0.0242(15) 0.064(2) 0.0050(15) -0.0047(19) 0.0060(15) C13A 0.063(2) 0.0244(15) 0.0472(18) 0.0002(13) -0.0094(16) 0.0069(14) C14A 0.104(4) 0.046(2) 0.053(2) 0.0045(17) 0.021(2) 0.033(2) C15A 0.098(3) 0.048(2) 0.055(2) 0.0138(18) 0.025(2) 0.029(2) C16A 0.070(2) 0.0316(16) 0.050(2) 0.0041(15) 0.0067(17) 0.0130(16) C17A 0.070(3) 0.0387(18) 0.058(2) 0.0034(16) 0.0155(18) 0.0201(17) C18A 0.065(2) 0.0382(18) 0.056(2) 0.0069(15) 0.0154(18) 0.0051(16) C19A 0.0401(15) 0.0249(13) 0.0340(14) 0.0039(10) 0.0134(11) 0.0065(11) C21A 0.063(3) 0.064(3) 0.092(3) 0.043(2) 0.007(2) -0.020(2) C22A 0.0332(14) 0.0243(12) 0.0289(12) -0.0049(10) 0.0125(10) -0.0003(10) C23A 0.0362(15) 0.0332(14) 0.0328(14) -0.0035(11) 0.0069(11) 0.0050(11) C24A 0.0290(15) 0.0500(17) 0.0426(16) -0.0149(14) 0.0108(12) -0.0003(13) C25A 0.0339(15) 0.0476(17) 0.0297(14) -0.0125(13) 0.0124(11) -0.0119(13) C26A 0.0371(16) 0.0371(15) 0.0293(14) -0.0005(11) 0.0111(11) -0.0049(12) C27A 0.0266(13) 0.0297(13) 0.0339(14) -0.0025(11) 0.0102(11) 0.0000(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 C9 2.035(3) . ? Fe1 C3 2.035(3) . ? Fe1 C4 2.036(3) . ? Fe1 C7 2.038(3) . ? Fe1 C8 2.041(3) . ? Fe1 C1 2.043(3) . ? Fe1 C2 2.044(3) . ? Fe1 C10 2.045(3) . ? Fe1 C5 2.047(3) . ? Fe1 C6 2.051(3) . ? S1 C19 1.697(3) . ? O1 N3 1.229(4) . ? O2 N3 1.218(4) . ? N1 C19 1.335(3) . ? N1 C11 1.467(3) . ? N2 C19 1.362(3) . ? N2 C22 1.404(3) . ? N3 C25 1.471(3) . ? C1 C2 1.425(4) . ? C1 C5 1.427(4) . ? C1 C11 1.503(4) . ? C2 C3 1.425(5) . ? C2 C21 1.508(5) . ? C3 C4 1.419(6) . ? C4 C5 1.423(5) . ? C6 C7 1.415(5) . ? C6 C10 1.427(5) . ? C7 C8 1.405(5) . ? C8 C9 1.412(5) . ? C9 C10 1.412(5) . ? C11 C12 1.547(4) . ? C12 C13 1.501(4) . ? C13 C14 1.385(4) . ? C13 C18 1.391(4) . ? C14 C15 1.382(5) . ? C15 C16 1.375(6) . ? C16 C17 1.360(7) . ? C17 C18 1.391(6) . ? C22 C23 1.391(4) . ? C22 C27 1.398(4) . ? C23 C24 1.382(4) . ? C24 C25 1.374(4) . ? C25 C26 1.376(4) . ? C26 C27 1.390(4) . ? Fe2 C7A 2.027(4) . ? Fe2 C1A 2.033(3) . ? Fe2 C6A 2.035(4) . ? Fe2 C3A 2.036(4) . ? Fe2 C5A 2.037(3) . ? Fe2 C10A 2.039(4) . ? Fe2 C4A 2.039(4) . ? Fe2 C9A 2.041(4) . ? Fe2 C8A 2.046(4) . ? Fe2 C2A 2.047(3) . ? S1A C19A 1.691(3) . ? O1A N3A 1.222(4) . ? O2A N3A 1.220(4) . ? N1A C19A 1.333(4) . ? N1A C11A 1.466(4) . ? N2A C19A 1.364(3) . ? N2A C22A 1.410(3) . ? N3A C25A 1.479(4) . ? C1A C5A 1.426(4) . ? C1A C2A 1.434(5) . ? C1A C11A 1.489(4) . ? C2A C3A 1.429(6) . ? C2A C21A 1.479(6) . ? C3A C4A 1.388(7) . ? C4A C5A 1.408(6) . ? C6A C10A 1.372(7) . ? C6A C7A 1.412(7) . ? C7A C8A 1.401(7) . ? C8A C9A 1.416(6) . ? C9A C10A 1.413(6) . ? C11A C12A 1.537(5) . ? C12A C13A 1.524(4) . ? C13A C18A 1.360(5) . ? C13A C14A 1.370(6) . ? C14A C15A 1.400(5) . ? C15A C16A 1.375(5) . ? C16A C17A 1.354(6) . ? C17A C18A 1.384(5) . ? C22A C27A 1.394(4) . ? C22A C23A 1.407(4) . ? C23A C24A 1.388(4) . ? C24A C25A 1.368(5) . ? C25A C26A 1.374(4) . ? C26A C27A 1.384(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 Fe1 C3 164.97(15) . . ? C9 Fe1 C4 153.74(16) . . ? C3 Fe1 C4 40.80(17) . . ? C9 Fe1 C7 67.87(14) . . ? C3 Fe1 C7 105.53(15) . . ? C4 Fe1 C7 127.54(15) . . ? C9 Fe1 C8 40.54(13) . . ? C3 Fe1 C8 125.89(15) . . ? C4 Fe1 C8 164.58(16) . . ? C7 Fe1 C8 40.30(15) . . ? C9 Fe1 C1 109.62(12) . . ? C3 Fe1 C1 68.68(12) . . ? C4 Fe1 C1 68.64(12) . . ? C7 Fe1 C1 149.31(13) . . ? C8 Fe1 C1 117.36(12) . . ? C9 Fe1 C2 128.16(13) . . ? C3 Fe1 C2 40.89(14) . . ? C4 Fe1 C2 68.75(14) . . ? C7 Fe1 C2 114.97(14) . . ? C8 Fe1 C2 105.85(13) . . ? C1 Fe1 C2 40.81(11) . . ? C9 Fe1 C10 40.51(14) . . ? C3 Fe1 C10 151.39(15) . . ? C4 Fe1 C10 119.68(16) . . ? C7 Fe1 C10 68.28(15) . . ? C8 Fe1 C10 68.36(14) . . ? C1 Fe1 C10 130.92(13) . . ? C2 Fe1 C10 167.58(13) . . ? C9 Fe1 C5 120.47(14) . . ? C3 Fe1 C5 68.72(15) . . ? C4 Fe1 C5 40.79(14) . . ? C7 Fe1 C5 167.11(14) . . ? C8 Fe1 C5 152.34(13) . . ? C1 Fe1 C5 40.85(11) . . ? C2 Fe1 C5 68.79(13) . . ? C10 Fe1 C5 110.87(14) . . ? C9 Fe1 C6 68.10(14) . . ? C3 Fe1 C6 116.34(15) . . ? C4 Fe1 C6 108.53(14) . . ? C7 Fe1 C6 40.49(15) . . ? C8 Fe1 C6 68.14(14) . . ? C1 Fe1 C6 169.44(13) . . ? C2 Fe1 C6 148.78(14) . . ? C10 Fe1 C6 40.77(15) . . ? C5 Fe1 C6 130.54(13) . . ? C19 N1 C11 124.1(2) . . ? C19 N2 C22 129.2(2) . . ? O2 N3 O1 123.0(3) . . ? O2 N3 C25 119.1(3) . . ? O1 N3 C25 117.8(3) . . ? C2 C1 C5 108.2(3) . . ? C2 C1 C11 124.1(2) . . ? C5 C1 C11 126.9(3) . . ? C2 C1 Fe1 69.60(16) . . ? C5 C1 Fe1 69.70(15) . . ? C11 C1 Fe1 134.43(19) . . ? C3 C2 C1 107.7(3) . . ? C3 C2 C21 126.2(3) . . ? C1 C2 C21 126.1(3) . . ? C3 C2 Fe1 69.25(19) . . ? C1 C2 Fe1 69.59(16) . . ? C21 C2 Fe1 124.7(2) . . ? C4 C3 C2 108.2(3) . . ? C4 C3 Fe1 69.6(2) . . ? C2 C3 Fe1 69.86(17) . . ? C3 C4 C5 108.3(3) . . ? C3 C4 Fe1 69.57(18) . . ? C5 C4 Fe1 70.00(17) . . ? C4 C5 C1 107.6(3) . . ? C4 C5 Fe1 69.21(18) . . ? C1 C5 Fe1 69.45(15) . . ? C7 C6 C10 107.5(3) . . ? C7 C6 Fe1 69.24(18) . . ? C10 C6 Fe1 69.38(18) . . ? C8 C7 C6 108.8(3) . . ? C8 C7 Fe1 69.97(17) . . ? C6 C7 Fe1 70.26(18) . . ? C7 C8 C9 107.6(3) . . ? C7 C8 Fe1 69.73(19) . . ? C9 C8 Fe1 69.49(17) . . ? C8 C9 C10 108.7(3) . . ? C8 C9 Fe1 69.97(18) . . ? C10 C9 Fe1 70.13(18) . . ? C9 C10 C6 107.4(3) . . ? C9 C10 Fe1 69.36(18) . . ? C6 C10 Fe1 69.85(18) . . ? N1 C11 C1 114.3(2) . . ? N1 C11 C12 108.7(2) . . ? C1 C11 C12 110.5(2) . . ? C13 C12 C11 112.6(2) . . ? C14 C13 C18 117.6(3) . . ? C14 C13 C12 121.2(3) . . ? C18 C13 C12 121.2(3) . . ? C15 C14 C13 121.7(3) . . ? C16 C15 C14 119.9(3) . . ? C17 C16 C15 119.4(3) . . ? C16 C17 C18 121.2(4) . . ? C17 C18 C13 120.1(4) . . ? N1 C19 N2 118.0(2) . . ? N1 C19 S1 123.52(19) . . ? N2 C19 S1 118.52(19) . . ? C23 C22 C27 119.6(2) . . ? C23 C22 N2 122.4(2) . . ? C27 C22 N2 117.9(2) . . ? C24 C23 C22 120.2(2) . . ? C25 C24 C23 119.0(3) . . ? C24 C25 C26 122.5(2) . . ? C24 C25 N3 118.3(3) . . ? C26 C25 N3 119.1(3) . . ? C25 C26 C27 118.5(3) . . ? C26 C27 C22 120.2(3) . . ? C7A Fe2 C1A 176.13(19) . . ? C7A Fe2 C6A 40.7(2) . . ? C1A Fe2 C6A 141.80(19) . . ? C7A Fe2 C3A 111.45(19) . . ? C1A Fe2 C3A 68.65(15) . . ? C6A Fe2 C3A 136.4(2) . . ? C7A Fe2 C5A 142.80(19) . . ? C1A Fe2 C5A 41.02(12) . . ? C6A Fe2 C5A 112.93(19) . . ? C3A Fe2 C5A 67.38(17) . . ? C7A Fe2 C10A 67.26(19) . . ? C1A Fe2 C10A 113.01(16) . . ? C6A Fe2 C10A 39.4(2) . . ? C3A Fe2 C10A 174.7(2) . . ? C5A Fe2 C10A 110.32(16) . . ? C7A Fe2 C4A 113.7(2) . . ? C1A Fe2 C4A 68.97(16) . . ? C6A Fe2 C4A 110.48(19) . . ? C3A Fe2 C4A 39.82(19) . . ? C5A Fe2 C4A 40.42(17) . . ? C10A Fe2 C4A 135.45(19) . . ? C7A Fe2 C9A 67.80(18) . . ? C1A Fe2 C9A 109.73(15) . . ? C6A Fe2 C9A 67.63(19) . . ? C3A Fe2 C9A 144.3(2) . . ? C5A Fe2 C9A 135.84(16) . . ? C10A Fe2 C9A 40.53(17) . . ? C4A Fe2 C9A 175.41(19) . . ? C7A Fe2 C8A 40.25(19) . . ? C1A Fe2 C8A 135.97(16) . . ? C6A Fe2 C8A 68.0(2) . . ? C3A Fe2 C8A 114.79(19) . . ? C5A Fe2 C8A 176.08(18) . . ? C10A Fe2 C8A 67.80(17) . . ? C4A Fe2 C8A 143.3(2) . . ? C9A Fe2 C8A 40.54(18) . . ? C7A Fe2 C2A 136.5(2) . . ? C1A Fe2 C2A 41.17(13) . . ? C6A Fe2 C2A 176.8(2) . . ? C3A Fe2 C2A 40.99(17) . . ? C5A Fe2 C2A 68.59(15) . . ? C10A Fe2 C2A 143.37(19) . . ? C4A Fe2 C2A 68.64(17) . . ? C9A Fe2 C2A 113.49(16) . . ? C8A Fe2 C2A 110.68(16) . . ? C19A N1A C11A 125.0(2) . . ? C19A N2A C22A 128.8(2) . . ? O2A N3A O1A 123.9(3) . . ? O2A N3A C25A 117.4(3) . . ? O1A N3A C25A 118.7(3) . . ? C5A C1A C2A 107.1(3) . . ? C5A C1A C11A 126.2(3) . . ? C2A C1A C11A 126.5(3) . . ? C5A C1A Fe2 69.6(2) . . ? C2A C1A Fe2 69.94(19) . . ? C11A C1A Fe2 129.5(2) . . ? C3A C2A C1A 106.5(3) . . ? C3A C2A C21A 126.4(4) . . ? C1A C2A C21A 127.2(4) . . ? C3A C2A Fe2 69.1(2) . . ? C1A C2A Fe2 68.90(18) . . ? C21A C2A Fe2 127.5(3) . . ? C4A C3A C2A 109.7(4) . . ? C4A C3A Fe2 70.2(2) . . ? C2A C3A Fe2 69.93(19) . . ? C3A C4A C5A 107.8(4) . . ? C3A C4A Fe2 69.9(2) . . ? C5A C4A Fe2 69.70(19) . . ? C4A C5A C1A 108.9(3) . . ? C4A C5A Fe2 69.9(2) . . ? C1A C5A Fe2 69.34(18) . . ? C10A C6A C7A 107.9(4) . . ? C10A C6A Fe2 70.5(2) . . ? C7A C6A Fe2 69.3(2) . . ? C8A C7A C6A 108.4(4) . . ? C8A C7A Fe2 70.6(2) . . ? C6A C7A Fe2 70.0(3) . . ? C7A C8A C9A 107.3(4) . . ? C7A C8A Fe2 69.2(2) . . ? C9A C8A Fe2 69.6(2) . . ? C10A C9A C8A 107.2(4) . . ? C10A C9A Fe2 69.6(2) . . ? C8A C9A Fe2 69.9(2) . . ? C6A C10A C9A 109.1(4) . . ? C6A C10A Fe2 70.2(2) . . ? C9A C10A Fe2 69.8(2) . . ? N1A C11A C1A 111.8(3) . . ? N1A C11A C12A 107.8(3) . . ? C1A C11A C12A 112.3(3) . . ? C13A C12A C11A 111.8(3) . . ? C18A C13A C14A 118.7(3) . . ? C18A C13A C12A 120.6(4) . . ? C14A C13A C12A 120.6(4) . . ? C13A C14A C15A 120.6(4) . . ? C16A C15A C14A 119.1(4) . . ? C17A C16A C15A 120.4(3) . . ? C16A C17A C18A 119.7(3) . . ? C13A C18A C17A 121.5(4) . . ? N1A C19A N2A 117.5(2) . . ? N1A C19A S1A 123.4(2) . . ? N2A C19A S1A 119.0(2) . . ? C27A C22A C23A 120.2(3) . . ? C27A C22A N2A 117.0(2) . . ? C23A C22A N2A 122.7(3) . . ? C24A C23A C22A 119.1(3) . . ? C25A C24A C23A 119.3(3) . . ? C24A C25A C26A 122.6(3) . . ? C24A C25A N3A 119.8(3) . . ? C26A C25A N3A 117.6(3) . . ? C25A C26A C27A 119.0(3) . . ? C26A C27A C22A 119.7(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 Fe1 C1 C2 -126.21(19) . . . . ? C3 Fe1 C1 C2 37.8(2) . . . . ? C4 Fe1 C1 C2 81.8(2) . . . . ? C7 Fe1 C1 C2 -46.7(3) . . . . ? C8 Fe1 C1 C2 -82.6(2) . . . . ? C10 Fe1 C1 C2 -166.81(19) . . . . ? C5 Fe1 C1 C2 119.5(3) . . . . ? C6 Fe1 C1 C2 158.2(7) . . . . ? C9 Fe1 C1 C5 114.2(2) . . . . ? C3 Fe1 C1 C5 -81.7(2) . . . . ? C4 Fe1 C1 C5 -37.7(2) . . . . ? C7 Fe1 C1 C5 -166.3(3) . . . . ? C8 Fe1 C1 C5 157.9(2) . . . . ? C2 Fe1 C1 C5 -119.5(3) . . . . ? C10 Fe1 C1 C5 73.6(2) . . . . ? C6 Fe1 C1 C5 38.6(9) . . . . ? C9 Fe1 C1 C11 -8.0(3) . . . . ? C3 Fe1 C1 C11 156.0(3) . . . . ? C4 Fe1 C1 C11 -160.0(3) . . . . ? C7 Fe1 C1 C11 71.4(4) . . . . ? C8 Fe1 C1 C11 35.6(3) . . . . ? C2 Fe1 C1 C11 118.2(3) . . . . ? C10 Fe1 C1 C11 -48.6(3) . . . . ? C5 Fe1 C1 C11 -122.3(3) . . . . ? C6 Fe1 C1 C11 -83.7(8) . . . . ? C5 C1 C2 C3 0.2(3) . . . . ? C11 C1 C2 C3 170.5(3) . . . . ? Fe1 C1 C2 C3 -59.0(2) . . . . ? C5 C1 C2 C21 177.9(3) . . . . ? C11 C1 C2 C21 -11.9(5) . . . . ? Fe1 C1 C2 C21 118.7(3) . . . . ? C5 C1 C2 Fe1 59.20(19) . . . . ? C11 C1 C2 Fe1 -130.6(3) . . . . ? C9 Fe1 C2 C3 -165.7(2) . . . . ? C4 Fe1 C2 C3 37.7(2) . . . . ? C7 Fe1 C2 C3 -85.0(2) . . . . ? C8 Fe1 C2 C3 -127.1(2) . . . . ? C1 Fe1 C2 C3 119.2(3) . . . . ? C10 Fe1 C2 C3 172.4(6) . . . . ? C5 Fe1 C2 C3 81.6(2) . . . . ? C6 Fe1 C2 C3 -53.3(3) . . . . ? C9 Fe1 C2 C1 75.1(2) . . . . ? C3 Fe1 C2 C1 -119.2(3) . . . . ? C4 Fe1 C2 C1 -81.52(19) . . . . ? C7 Fe1 C2 C1 155.79(18) . . . . ? C8 Fe1 C2 C1 113.72(18) . . . . ? C10 Fe1 C2 C1 53.3(7) . . . . ? C5 Fe1 C2 C1 -37.61(17) . . . . ? C6 Fe1 C2 C1 -172.4(2) . . . . ? C9 Fe1 C2 C21 -45.3(3) . . . . ? C3 Fe1 C2 C21 120.4(3) . . . . ? C4 Fe1 C2 C21 158.0(3) . . . . ? C7 Fe1 C2 C21 35.3(3) . . . . ? C8 Fe1 C2 C21 -6.7(3) . . . . ? C1 Fe1 C2 C21 -120.5(3) . . . . ? C10 Fe1 C2 C21 -67.2(7) . . . . ? C5 Fe1 C2 C21 -158.1(3) . . . . ? C6 Fe1 C2 C21 67.1(4) . . . . ? C1 C2 C3 C4 -0.1(3) . . . . ? C21 C2 C3 C4 -177.8(3) . . . . ? Fe1 C2 C3 C4 -59.3(2) . . . . ? C1 C2 C3 Fe1 59.2(2) . . . . ? C21 C2 C3 Fe1 -118.5(3) . . . . ? C9 Fe1 C3 C4 168.0(5) . . . . ? C7 Fe1 C3 C4 -130.2(2) . . . . ? C8 Fe1 C3 C4 -169.3(2) . . . . ? C1 Fe1 C3 C4 81.6(2) . . . . ? C2 Fe1 C3 C4 119.4(3) . . . . ? C10 Fe1 C3 C4 -57.2(4) . . . . ? C5 Fe1 C3 C4 37.60(19) . . . . ? C6 Fe1 C3 C4 -88.2(2) . . . . ? C9 Fe1 C3 C2 48.6(6) . . . . ? C4 Fe1 C3 C2 -119.4(3) . . . . ? C7 Fe1 C3 C2 110.4(2) . . . . ? C8 Fe1 C3 C2 71.3(2) . . . . ? C1 Fe1 C3 C2 -37.77(18) . . . . ? C10 Fe1 C3 C2 -176.6(3) . . . . ? C5 Fe1 C3 C2 -81.8(2) . . . . ? C6 Fe1 C3 C2 152.39(19) . . . . ? C2 C3 C4 C5 0.0(4) . . . . ? Fe1 C3 C4 C5 -59.5(2) . . . . ? C2 C3 C4 Fe1 59.4(2) . . . . ? C9 Fe1 C4 C3 -173.0(3) . . . . ? C7 Fe1 C4 C3 68.1(3) . . . . ? C8 Fe1 C4 C3 34.3(6) . . . . ? C1 Fe1 C4 C3 -81.7(2) . . . . ? C2 Fe1 C4 C3 -37.74(19) . . . . ? C10 Fe1 C4 C3 152.4(2) . . . . ? C5 Fe1 C4 C3 -119.5(3) . . . . ? C6 Fe1 C4 C3 109.1(2) . . . . ? C9 Fe1 C4 C5 -53.5(4) . . . . ? C3 Fe1 C4 C5 119.5(3) . . . . ? C7 Fe1 C4 C5 -172.4(2) . . . . ? C8 Fe1 C4 C5 153.8(5) . . . . ? C1 Fe1 C4 C5 37.80(19) . . . . ? C2 Fe1 C4 C5 81.8(2) . . . . ? C10 Fe1 C4 C5 -88.1(2) . . . . ? C6 Fe1 C4 C5 -131.4(2) . . . . ? C3 C4 C5 C1 0.2(4) . . . . ? Fe1 C4 C5 C1 -59.0(2) . . . . ? C3 C4 C5 Fe1 59.2(2) . . . . ? C2 C1 C5 C4 -0.3(3) . . . . ? C11 C1 C5 C4 -170.1(3) . . . . ? Fe1 C1 C5 C4 58.9(2) . . . . ? C2 C1 C5 Fe1 -59.1(2) . . . . ? C11 C1 C5 Fe1 131.0(3) . . . . ? C9 Fe1 C5 C4 155.6(2) . . . . ? C3 Fe1 C5 C4 -37.6(2) . . . . ? C7 Fe1 C5 C4 27.9(8) . . . . ? C8 Fe1 C5 C4 -165.4(3) . . . . ? C1 Fe1 C5 C4 -119.2(3) . . . . ? C2 Fe1 C5 C4 -81.6(2) . . . . ? C10 Fe1 C5 C4 111.7(2) . . . . ? C6 Fe1 C5 C4 69.4(3) . . . . ? C9 Fe1 C5 C1 -85.1(2) . . . . ? C3 Fe1 C5 C1 81.6(2) . . . . ? C4 Fe1 C5 C1 119.2(3) . . . . ? C7 Fe1 C5 C1 147.1(6) . . . . ? C8 Fe1 C5 C1 -46.1(4) . . . . ? C2 Fe1 C5 C1 37.58(17) . . . . ? C10 Fe1 C5 C1 -129.11(19) . . . . ? C6 Fe1 C5 C1 -171.3(2) . . . . ? C9 Fe1 C6 C7 81.1(2) . . . . ? C3 Fe1 C6 C7 -83.1(3) . . . . ? C4 Fe1 C6 C7 -126.7(2) . . . . ? C8 Fe1 C6 C7 37.3(2) . . . . ? C1 Fe1 C6 C7 160.7(7) . . . . ? C2 Fe1 C6 C7 -47.3(4) . . . . ? C10 Fe1 C6 C7 119.1(3) . . . . ? C5 Fe1 C6 C7 -166.8(2) . . . . ? C9 Fe1 C6 C10 -37.9(2) . . . . ? C3 Fe1 C6 C10 157.8(2) . . . . ? C4 Fe1 C6 C10 114.3(2) . . . . ? C7 Fe1 C6 C10 -119.1(3) . . . . ? C8 Fe1 C6 C10 -81.8(2) . . . . ? C1 Fe1 C6 C10 41.6(9) . . . . ? C2 Fe1 C6 C10 -166.4(2) . . . . ? C5 Fe1 C6 C10 74.1(3) . . . . ? C10 C6 C7 C8 -0.5(4) . . . . ? Fe1 C6 C7 C8 -59.6(2) . . . . ? C10 C6 C7 Fe1 59.1(2) . . . . ? C9 Fe1 C7 C8 37.9(2) . . . . ? C3 Fe1 C7 C8 -127.8(2) . . . . ? C4 Fe1 C7 C8 -166.8(2) . . . . ? C1 Fe1 C7 C8 -53.5(4) . . . . ? C2 Fe1 C7 C8 -85.2(2) . . . . ? C10 Fe1 C7 C8 81.7(2) . . . . ? C5 Fe1 C7 C8 170.5(6) . . . . ? C6 Fe1 C7 C8 119.6(3) . . . . ? C9 Fe1 C7 C6 -81.7(2) . . . . ? C3 Fe1 C7 C6 112.6(2) . . . . ? C4 Fe1 C7 C6 73.6(3) . . . . ? C8 Fe1 C7 C6 -119.6(3) . . . . ? C1 Fe1 C7 C6 -173.2(3) . . . . ? C2 Fe1 C7 C6 155.2(2) . . . . ? C10 Fe1 C7 C6 -37.9(2) . . . . ? C5 Fe1 C7 C6 50.9(8) . . . . ? C6 C7 C8 C9 0.4(4) . . . . ? Fe1 C7 C8 C9 -59.4(2) . . . . ? C6 C7 C8 Fe1 59.8(2) . . . . ? C9 Fe1 C8 C7 -118.9(3) . . . . ? C3 Fe1 C8 C7 70.0(3) . . . . ? C4 Fe1 C8 C7 42.9(6) . . . . ? C1 Fe1 C8 C7 152.5(2) . . . . ? C2 Fe1 C8 C7 110.1(2) . . . . ? C10 Fe1 C8 C7 -81.5(2) . . . . ? C5 Fe1 C8 C7 -175.5(3) . . . . ? C6 Fe1 C8 C7 -37.5(2) . . . . ? C3 Fe1 C8 C9 -171.1(2) . . . . ? C4 Fe1 C8 C9 161.8(5) . . . . ? C7 Fe1 C8 C9 118.9(3) . . . . ? C1 Fe1 C8 C9 -88.7(2) . . . . ? C2 Fe1 C8 C9 -131.01(19) . . . . ? C10 Fe1 C8 C9 37.4(2) . . . . ? C5 Fe1 C8 C9 -56.6(4) . . . . ? C6 Fe1 C8 C9 81.4(2) . . . . ? C7 C8 C9 C10 -0.1(3) . . . . ? Fe1 C8 C9 C10 -59.6(2) . . . . ? C7 C8 C9 Fe1 59.5(2) . . . . ? C3 Fe1 C9 C8 28.8(6) . . . . ? C4 Fe1 C9 C8 -169.2(3) . . . . ? C7 Fe1 C9 C8 -37.7(2) . . . . ? C1 Fe1 C9 C8 109.5(2) . . . . ? C2 Fe1 C9 C8 67.4(2) . . . . ? C10 Fe1 C9 C8 -119.7(3) . . . . ? C5 Fe1 C9 C8 153.29(19) . . . . ? C6 Fe1 C9 C8 -81.5(2) . . . . ? C3 Fe1 C9 C10 148.5(5) . . . . ? C4 Fe1 C9 C10 -49.5(4) . . . . ? C7 Fe1 C9 C10 82.0(2) . . . . ? C8 Fe1 C9 C10 119.7(3) . . . . ? C1 Fe1 C9 C10 -130.8(2) . . . . ? C2 Fe1 C9 C10 -172.91(19) . . . . ? C5 Fe1 C9 C10 -87.0(2) . . . . ? C6 Fe1 C9 C10 38.2(2) . . . . ? C8 C9 C10 C6 -0.2(3) . . . . ? Fe1 C9 C10 C6 -59.8(2) . . . . ? C8 C9 C10 Fe1 59.5(2) . . . . ? C7 C6 C10 C9 0.5(4) . . . . ? Fe1 C6 C10 C9 59.4(2) . . . . ? C7 C6 C10 Fe1 -59.0(2) . . . . ? C3 Fe1 C10 C9 -163.5(3) . . . . ? C4 Fe1 C10 C9 157.2(2) . . . . ? C7 Fe1 C10 C9 -80.9(2) . . . . ? C8 Fe1 C10 C9 -37.4(2) . . . . ? C1 Fe1 C10 C9 70.7(2) . . . . ? C2 Fe1 C10 C9 26.8(7) . . . . ? C5 Fe1 C10 C9 112.9(2) . . . . ? C6 Fe1 C10 C9 -118.6(3) . . . . ? C9 Fe1 C10 C6 118.6(3) . . . . ? C3 Fe1 C10 C6 -45.0(4) . . . . ? C4 Fe1 C10 C6 -84.2(2) . . . . ? C7 Fe1 C10 C6 37.7(2) . . . . ? C8 Fe1 C10 C6 81.2(2) . . . . ? C1 Fe1 C10 C6 -170.73(19) . . . . ? C2 Fe1 C10 C6 145.4(6) . . . . ? C5 Fe1 C10 C6 -128.5(2) . . . . ? C19 N1 C11 C1 -105.1(3) . . . . ? C19 N1 C11 C12 131.0(3) . . . . ? C2 C1 C11 N1 131.7(3) . . . . ? C5 C1 C11 N1 -59.9(4) . . . . ? Fe1 C1 C11 N1 37.5(3) . . . . ? C2 C1 C11 C12 -105.4(3) . . . . ? C5 C1 C11 C12 63.0(4) . . . . ? Fe1 C1 C11 C12 160.4(2) . . . . ? N1 C11 C12 C13 -178.9(2) . . . . ? C1 C11 C12 C13 54.9(3) . . . . ? C11 C12 C13 C14 69.0(3) . . . . ? C11 C12 C13 C18 -109.7(3) . . . . ? C18 C13 C14 C15 0.4(5) . . . . ? C12 C13 C14 C15 -178.3(3) . . . . ? C13 C14 C15 C16 0.0(5) . . . . ? C14 C15 C16 C17 -0.8(6) . . . . ? C15 C16 C17 C18 1.3(6) . . . . ? C16 C17 C18 C13 -0.9(6) . . . . ? C14 C13 C18 C17 0.1(5) . . . . ? C12 C13 C18 C17 178.8(3) . . . . ? C11 N1 C19 N2 -178.3(2) . . . . ? C11 N1 C19 S1 2.3(4) . . . . ? C22 N2 C19 N1 -10.5(4) . . . . ? C22 N2 C19 S1 169.0(2) . . . . ? C19 N2 C22 C23 -48.5(4) . . . . ? C19 N2 C22 C27 135.8(3) . . . . ? C27 C22 C23 C24 -1.3(4) . . . . ? N2 C22 C23 C24 -177.0(3) . . . . ? C22 C23 C24 C25 -0.1(4) . . . . ? C23 C24 C25 C26 1.3(4) . . . . ? C23 C24 C25 N3 -175.5(3) . . . . ? O2 N3 C25 C24 -6.7(4) . . . . ? O1 N3 C25 C24 170.3(3) . . . . ? O2 N3 C25 C26 176.3(3) . . . . ? O1 N3 C25 C26 -6.7(4) . . . . ? C24 C25 C26 C27 -1.2(5) . . . . ? N3 C25 C26 C27 175.6(3) . . . . ? C25 C26 C27 C22 -0.2(4) . . . . ? C23 C22 C27 C26 1.4(4) . . . . ? N2 C22 C27 C26 177.3(3) . . . . ? C7A Fe2 C1A C5A -172(2) . . . . ? C6A Fe2 C1A C5A 59.9(3) . . . . ? C3A Fe2 C1A C5A -79.6(2) . . . . ? C10A Fe2 C1A C5A 95.0(2) . . . . ? C4A Fe2 C1A C5A -36.8(2) . . . . ? C9A Fe2 C1A C5A 138.5(2) . . . . ? C8A Fe2 C1A C5A 176.3(2) . . . . ? C2A Fe2 C1A C5A -118.0(3) . . . . ? C7A Fe2 C1A C2A -54(3) . . . . ? C6A Fe2 C1A C2A 177.9(3) . . . . ? C3A Fe2 C1A C2A 38.4(2) . . . . ? C5A Fe2 C1A C2A 118.0(3) . . . . ? C10A Fe2 C1A C2A -147.0(2) . . . . ? C4A Fe2 C1A C2A 81.2(2) . . . . ? C9A Fe2 C1A C2A -103.5(2) . . . . ? C8A Fe2 C1A C2A -65.7(3) . . . . ? C7A Fe2 C1A C11A 67(3) . . . . ? C6A Fe2 C1A C11A -60.8(4) . . . . ? C3A Fe2 C1A C11A 159.6(3) . . . . ? C5A Fe2 C1A C11A -120.8(3) . . . . ? C10A Fe2 C1A C11A -25.8(3) . . . . ? C4A Fe2 C1A C11A -157.6(3) . . . . ? C9A Fe2 C1A C11A 17.8(3) . . . . ? C8A Fe2 C1A C11A 55.5(4) . . . . ? C2A Fe2 C1A C11A 121.2(3) . . . . ? C5A C1A C2A C3A 0.9(4) . . . . ? C11A C1A C2A C3A 176.0(3) . . . . ? Fe2 C1A C2A C3A -59.1(2) . . . . ? C5A C1A C2A C21A -178.2(4) . . . . ? C11A C1A C2A C21A -3.0(6) . . . . ? Fe2 C1A C2A C21A 121.8(4) . . . . ? C5A C1A C2A Fe2 60.0(2) . . . . ? C11A C1A C2A Fe2 -124.9(3) . . . . ? C7A Fe2 C2A C3A -66.3(4) . . . . ? C1A Fe2 C2A C3A 118.2(3) . . . . ? C6A Fe2 C2A C3A -39(3) . . . . ? C5A Fe2 C2A C3A 79.7(3) . . . . ? C10A Fe2 C2A C3A 175.3(3) . . . . ? C4A Fe2 C2A C3A 36.2(3) . . . . ? C9A Fe2 C2A C3A -148.2(3) . . . . ? C8A Fe2 C2A C3A -104.4(3) . . . . ? C7A Fe2 C2A C1A 175.5(2) . . . . ? C6A Fe2 C2A C1A -157(3) . . . . ? C3A Fe2 C2A C1A -118.2(3) . . . . ? C5A Fe2 C2A C1A -38.50(19) . . . . ? C10A Fe2 C2A C1A 57.1(3) . . . . ? C4A Fe2 C2A C1A -82.0(2) . . . . ? C9A Fe2 C2A C1A 93.6(2) . . . . ? C8A Fe2 C2A C1A 137.4(2) . . . . ? C7A Fe2 C2A C21A 54.1(5) . . . . ? C1A Fe2 C2A C21A -121.3(5) . . . . ? C6A Fe2 C2A C21A 82(3) . . . . ? C3A Fe2 C2A C21A 120.4(5) . . . . ? C5A Fe2 C2A C21A -159.8(4) . . . . ? C10A Fe2 C2A C21A -64.2(5) . . . . ? C4A Fe2 C2A C21A 156.6(4) . . . . ? C9A Fe2 C2A C21A -27.8(4) . . . . ? C8A Fe2 C2A C21A 16.0(4) . . . . ? C1A C2A C3A C4A -0.1(4) . . . . ? C21A C2A C3A C4A 179.0(4) . . . . ? Fe2 C2A C3A C4A -59.1(3) . . . . ? C1A C2A C3A Fe2 59.0(2) . . . . ? C21A C2A C3A Fe2 -121.9(4) . . . . ? C7A Fe2 C3A C4A -101.8(3) . . . . ? C1A Fe2 C3A C4A 82.4(3) . . . . ? C6A Fe2 C3A C4A -62.1(4) . . . . ? C5A Fe2 C3A C4A 38.0(3) . . . . ? C10A Fe2 C3A C4A -27(2) . . . . ? C9A Fe2 C3A C4A 176.8(3) . . . . ? C8A Fe2 C3A C4A -145.6(3) . . . . ? C2A Fe2 C3A C4A 120.9(4) . . . . ? C7A Fe2 C3A C2A 137.3(3) . . . . ? C1A Fe2 C3A C2A -38.5(2) . . . . ? C6A Fe2 C3A C2A 177.1(3) . . . . ? C5A Fe2 C3A C2A -82.9(3) . . . . ? C10A Fe2 C3A C2A -148(2) . . . . ? C4A Fe2 C3A C2A -120.9(4) . . . . ? C9A Fe2 C3A C2A 55.9(4) . . . . ? C8A Fe2 C3A C2A 93.5(3) . . . . ? C2A C3A C4A C5A -0.7(5) . . . . ? Fe2 C3A C4A C5A -59.7(3) . . . . ? C2A C3A C4A Fe2 58.9(3) . . . . ? C7A Fe2 C4A C3A 95.5(3) . . . . ? C1A Fe2 C4A C3A -81.5(3) . . . . ? C6A Fe2 C4A C3A 139.5(3) . . . . ? C5A Fe2 C4A C3A -118.8(4) . . . . ? C10A Fe2 C4A C3A 176.6(3) . . . . ? C9A Fe2 C4A C3A -156(2) . . . . ? C8A Fe2 C4A C3A 59.1(4) . . . . ? C2A Fe2 C4A C3A -37.2(2) . . . . ? C7A Fe2 C4A C5A -145.7(3) . . . . ? C1A Fe2 C4A C5A 37.3(2) . . . . ? C6A Fe2 C4A C5A -101.7(3) . . . . ? C3A Fe2 C4A C5A 118.8(4) . . . . ? C10A Fe2 C4A C5A -64.6(3) . . . . ? C9A Fe2 C4A C5A -37(2) . . . . ? C8A Fe2 C4A C5A 178.0(3) . . . . ? C2A Fe2 C4A C5A 81.6(2) . . . . ? C3A C4A C5A C1A 1.3(4) . . . . ? Fe2 C4A C5A C1A -58.5(2) . . . . ? C3A C4A C5A Fe2 59.8(3) . . . . ? C2A C1A C5A C4A -1.3(4) . . . . ? C11A C1A C5A C4A -176.5(3) . . . . ? Fe2 C1A C5A C4A 58.8(3) . . . . ? C2A C1A C5A Fe2 -60.2(2) . . . . ? C11A C1A C5A Fe2 124.7(3) . . . . ? C7A Fe2 C5A C4A 58.7(4) . . . . ? C1A Fe2 C5A C4A -120.4(3) . . . . ? C6A Fe2 C5A C4A 95.1(3) . . . . ? C3A Fe2 C5A C4A -37.4(3) . . . . ? C10A Fe2 C5A C4A 137.5(3) . . . . ? C9A Fe2 C5A C4A 176.0(3) . . . . ? C8A Fe2 C5A C4A -162(2) . . . . ? C2A Fe2 C5A C4A -81.8(3) . . . . ? C7A Fe2 C5A C1A 179.1(3) . . . . ? C6A Fe2 C5A C1A -144.5(2) . . . . ? C3A Fe2 C5A C1A 83.0(2) . . . . ? C10A Fe2 C5A C1A -102.1(2) . . . . ? C4A Fe2 C5A C1A 120.4(3) . . . . ? C9A Fe2 C5A C1A -63.5(3) . . . . ? C8A Fe2 C5A C1A -41(2) . . . . ? C2A Fe2 C5A C1A 38.63(19) . . . . ? C7A Fe2 C6A C10A -118.9(4) . . . . ? C1A Fe2 C6A C10A 56.4(4) . . . . ? C3A Fe2 C6A C10A 175.2(3) . . . . ? C5A Fe2 C6A C10A 94.5(3) . . . . ? C4A Fe2 C6A C10A 138.1(3) . . . . ? C9A Fe2 C6A C10A -37.4(3) . . . . ? C8A Fe2 C6A C10A -81.4(3) . . . . ? C2A Fe2 C6A C10A -148(3) . . . . ? C1A Fe2 C6A C7A 175.3(3) . . . . ? C3A Fe2 C6A C7A -65.8(4) . . . . ? C5A Fe2 C6A C7A -146.6(3) . . . . ? C10A Fe2 C6A C7A 118.9(4) . . . . ? C4A Fe2 C6A C7A -103.0(3) . . . . ? C9A Fe2 C6A C7A 81.5(3) . . . . ? C8A Fe2 C6A C7A 37.5(3) . . . . ? C2A Fe2 C6A C7A -29(3) . . . . ? C10A C6A C7A C8A -0.2(5) . . . . ? Fe2 C6A C7A C8A -60.4(3) . . . . ? C10A C6A C7A Fe2 60.1(3) . . . . ? C1A Fe2 C7A C8A -13(3) . . . . ? C6A Fe2 C7A C8A 119.0(4) . . . . ? C3A Fe2 C7A C8A -103.5(3) . . . . ? C5A Fe2 C7A C8A 176.1(3) . . . . ? C10A Fe2 C7A C8A 82.0(3) . . . . ? C4A Fe2 C7A C8A -146.7(3) . . . . ? C9A Fe2 C7A C8A 38.0(3) . . . . ? C2A Fe2 C7A C8A -63.3(4) . . . . ? C1A Fe2 C7A C6A -132(2) . . . . ? C3A Fe2 C7A C6A 137.5(3) . . . . ? C5A Fe2 C7A C6A 57.0(4) . . . . ? C10A Fe2 C7A C6A -37.0(3) . . . . ? C4A Fe2 C7A C6A 94.3(3) . . . . ? C9A Fe2 C7A C6A -81.0(3) . . . . ? C8A Fe2 C7A C6A -119.0(4) . . . . ? C2A Fe2 C7A C6A 177.7(3) . . . . ? C6A C7A C8A C9A 0.6(5) . . . . ? Fe2 C7A C8A C9A -59.4(3) . . . . ? C6A C7A C8A Fe2 60.0(3) . . . . ? C1A Fe2 C8A C7A 178.8(3) . . . . ? C6A Fe2 C8A C7A -37.9(3) . . . . ? C3A Fe2 C8A C7A 94.5(3) . . . . ? C5A Fe2 C8A C7A -143(2) . . . . ? C10A Fe2 C8A C7A -80.6(3) . . . . ? C4A Fe2 C8A C7A 57.2(4) . . . . ? C9A Fe2 C8A C7A -118.8(4) . . . . ? C2A Fe2 C8A C7A 138.9(3) . . . . ? C7A Fe2 C8A C9A 118.8(4) . . . . ? C1A Fe2 C8A C9A -62.5(3) . . . . ? C6A Fe2 C8A C9A 80.8(3) . . . . ? C3A Fe2 C8A C9A -146.8(3) . . . . ? C5A Fe2 C8A C9A -24(3) . . . . ? C10A Fe2 C8A C9A 38.2(3) . . . . ? C4A Fe2 C8A C9A 176.0(3) . . . . ? C2A Fe2 C8A C9A -102.4(3) . . . . ? C7A C8A C9A C10A -0.8(4) . . . . ? Fe2 C8A C9A C10A -59.9(3) . . . . ? C7A C8A C9A Fe2 59.1(3) . . . . ? C7A Fe2 C9A C10A 80.5(3) . . . . ? C1A Fe2 C9A C10A -102.7(3) . . . . ? C6A Fe2 C9A C10A 36.4(3) . . . . ? C3A Fe2 C9A C10A 176.7(3) . . . . ? C5A Fe2 C9A C10A -64.1(3) . . . . ? C4A Fe2 C9A C10A -30(2) . . . . ? C8A Fe2 C9A C10A 118.2(4) . . . . ? C2A Fe2 C9A C10A -147.0(3) . . . . ? C7A Fe2 C9A C8A -37.7(3) . . . . ? C1A Fe2 C9A C8A 139.1(2) . . . . ? C6A Fe2 C9A C8A -81.9(3) . . . . ? C3A Fe2 C9A C8A 58.5(4) . . . . ? C5A Fe2 C9A C8A 177.7(2) . . . . ? C10A Fe2 C9A C8A -118.2(4) . . . . ? C4A Fe2 C9A C8A -148(2) . . . . ? C2A Fe2 C9A C8A 94.8(3) . . . . ? C7A C6A C10A C9A -0.3(5) . . . . ? Fe2 C6A C10A C9A 59.2(3) . . . . ? C7A C6A C10A Fe2 -59.4(3) . . . . ? C8A C9A C10A C6A 0.7(4) . . . . ? Fe2 C9A C10A C6A -59.4(3) . . . . ? C8A C9A C10A Fe2 60.0(3) . . . . ? C7A Fe2 C10A C6A 38.2(3) . . . . ? C1A Fe2 C10A C6A -146.0(3) . . . . ? C3A Fe2 C10A C6A -39(2) . . . . ? C5A Fe2 C10A C6A -101.7(3) . . . . ? C4A Fe2 C10A C6A -63.1(4) . . . . ? C9A Fe2 C10A C6A 120.2(4) . . . . ? C8A Fe2 C10A C6A 81.9(3) . . . . ? C2A Fe2 C10A C6A 177.1(3) . . . . ? C7A Fe2 C10A C9A -81.9(3) . . . . ? C1A Fe2 C10A C9A 93.9(3) . . . . ? C6A Fe2 C10A C9A -120.2(4) . . . . ? C3A Fe2 C10A C9A -158.7(19) . . . . ? C5A Fe2 C10A C9A 138.1(3) . . . . ? C4A Fe2 C10A C9A 176.7(3) . . . . ? C8A Fe2 C10A C9A -38.2(3) . . . . ? C2A Fe2 C10A C9A 57.0(4) . . . . ? C19A N1A C11A C1A -136.1(3) . . . . ? C19A N1A C11A C12A 100.0(4) . . . . ? C5A C1A C11A N1A -46.8(4) . . . . ? C2A C1A C11A N1A 138.9(3) . . . . ? Fe2 C1A C11A N1A 45.7(4) . . . . ? C5A C1A C11A C12A 74.5(4) . . . . ? C2A C1A C11A C12A -99.7(4) . . . . ? Fe2 C1A C11A C12A 167.1(2) . . . . ? N1A C11A C12A C13A 179.2(3) . . . . ? C1A C11A C12A C13A 55.6(4) . . . . ? C11A C12A C13A C18A -103.0(4) . . . . ? C11A C12A C13A C14A 76.0(5) . . . . ? C18A C13A C14A C15A 1.2(7) . . . . ? C12A C13A C14A C15A -177.8(4) . . . . ? C13A C14A C15A C16A -1.3(8) . . . . ? C14A C15A C16A C17A -0.1(7) . . . . ? C15A C16A C17A C18A 1.6(7) . . . . ? C14A C13A C18A C17A 0.2(6) . . . . ? C12A C13A C18A C17A 179.3(4) . . . . ? C16A C17A C18A C13A -1.6(6) . . . . ? C11A N1A C19A N2A -165.8(3) . . . . ? C11A N1A C19A S1A 16.7(5) . . . . ? C22A N2A C19A N1A 16.6(5) . . . . ? C22A N2A C19A S1A -165.7(2) . . . . ? C19A N2A C22A C27A -150.0(3) . . . . ? C19A N2A C22A C23A 33.7(5) . . . . ? C27A C22A C23A C24A 2.8(4) . . . . ? N2A C22A C23A C24A 178.9(3) . . . . ? C22A C23A C24A C25A -1.1(4) . . . . ? C23A C24A C25A C26A -1.6(5) . . . . ? C23A C24A C25A N3A 179.0(3) . . . . ? O2A N3A C25A C24A -3.1(4) . . . . ? O1A N3A C25A C24A 178.1(3) . . . . ? O2A N3A C25A C26A 177.5(3) . . . . ? O1A N3A C25A C26A -1.4(4) . . . . ? C24A C25A C26A C27A 2.5(4) . . . . ? N3A C25A C26A C27A -178.0(3) . . . . ? C25A C26A C27A C22A -0.7(4) . . . . ? C23A C22A C27A C26A -1.9(4) . . . . ? N2A C22A C27A C26A -178.2(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1A O1A 0.88 2.25 3.086(3) 158.3 1_554 N2 H2A S1A 0.88 2.52 3.344(2) 156.4 1_455 N1A H1AA O1 0.88 2.57 3.422(4) 161.8 1_556 N2A H2AA S1 0.88 2.54 3.326(2) 148.5 1_655 _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.880 _refine_diff_density_min -0.266 _refine_diff_density_rms 0.061 # Attachment 'Structure16.CIF' data_fctubu _database_code_depnum_ccdc_archive 'CCDC 687675' _refine_special_details ; Global DELU restraints applied; SIMU restraints applied to C15...C18 chain. ; _audit_creation_method 'enCIFer editing of SHELXL97 CIF output' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H27 Fe N3 O2 S, 0.5(C4 H8 O2)' _chemical_formula_sum 'C25 H31 Fe N3 O3 S' _chemical_formula_weight 509.44 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 7.7287(13) _cell_length_b 21.606(4) _cell_length_c 29.851(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4985(2) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3935 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 25.5 _exptl_crystal_description column _exptl_crystal_colour colourless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.358 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 0.720 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.787 _exptl_absorpt_correction_T_max 0.874 _exptl_absorpt_process_details 'SHELXTL (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% 0 _diffrn_reflns_number 27212 _diffrn_reflns_av_R_equivalents 0.068 _diffrn_reflns_av_sigmaI/netI 0.110 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 27.49 _reflns_number_total 11177 _reflns_number_gt 7816 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Bruker SMART version 5.625 (Bruker, 2001)' _computing_cell_refinement 'Bruker SAINT version 6.36A (Bruker, 2000)' _computing_data_reduction 'Bruker SAINT; SHELXTL (Sheldrick, 2008)' _computing_structure_solution 'SIR92 (Altomare et al, 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'enCIFer (Allen et al., 2004); PLATON' _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^)+(0.031P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'sp2-bound methyl H atoms from delta-F; others geometrically placed' _refine_ls_hydrogen_treatment 'rigid rotor; riding model' _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 0.01(2) _refine_ls_number_reflns 11177 _refine_ls_number_parameters 599 _refine_ls_number_restraints 318 _refine_ls_R_factor_all 0.0941 _refine_ls_R_factor_gt 0.0623 _refine_ls_wR_factor_ref 0.104 _refine_ls_wR_factor_gt 0.0952 _refine_ls_goodness_of_fit_ref 0.96 _refine_ls_restrained_S_all 0.96 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.001 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 0.43825(9) 0.28457(3) 0.33878(2) 0.02784(16) Uani 1 1 d U . . S1 S 0.42753(16) 0.22559(5) 0.15617(4) 0.0321(3) Uani 1 1 d U . . O1 O 1.3806(5) 0.02374(18) 0.20879(13) 0.0551(11) Uani 1 1 d U . . N1 N 0.6697(4) 0.20588(15) 0.21849(11) 0.0255(9) Uani 1 1 d U . . H1N H 0.7544 0.1826 0.2287 0.031 Uiso 1 1 calc R . . O2 O 1.2404(5) -0.06038(18) 0.19407(15) 0.0719(13) Uani 1 1 d U . . N2 N 0.6489(4) 0.13312(15) 0.16306(11) 0.0271(8) Uani 1 1 d U . . H2N H 0.5817 0.1168 0.1424 0.033 Uiso 1 1 calc R . . N3 N 1.2480(6) -0.0036(2) 0.19798(14) 0.0415(11) Uani 1 1 d U . . C1 C 0.5903(6) 0.24306(18) 0.29218(14) 0.0274(10) Uani 1 1 d U . . C2 C 0.6903(6) 0.25789(19) 0.33111(15) 0.0298(10) Uani 1 1 d U . . H2 H 0.7939 0.2856 0.3321 0.036 Uiso 1 1 calc R . . C3 C 0.6134(6) 0.2276(2) 0.36787(15) 0.0332(11) Uani 1 1 d U . . H3 H 0.6538 0.2301 0.3997 0.040 Uiso 1 1 calc R . . C4 C 0.4716(7) 0.1932(2) 0.35251(15) 0.0372(12) Uani 1 1 d U . . H4 H 0.3937 0.1671 0.3714 0.045 Uiso 1 1 calc R . . C5 C 0.4557(6) 0.20245(18) 0.30539(14) 0.0306(10) Uani 1 1 d U . . C6 C 0.3202(7) 0.1753(2) 0.27497(16) 0.0433(14) Uani 1 1 d U . . H6A H 0.2986 0.2037 0.2500 0.065 Uiso 1 1 calc R . . H6B H 0.2128 0.1690 0.2918 0.065 Uiso 1 1 calc R . . H6C H 0.3609 0.1355 0.2633 0.065 Uiso 1 1 calc R . . C7 C 0.6270(6) 0.26210(18) 0.24435(14) 0.0289(11) Uani 1 1 d U . . H7 H 0.5192 0.2806 0.2315 0.035 Uiso 1 1 calc R . . C8 C 0.5912(6) 0.18722(18) 0.18099(14) 0.0255(10) Uani 1 1 d U . . C9 C 0.7994(6) 0.09973(19) 0.17269(14) 0.0222(10) Uani 1 1 d U . . C10 C 0.9585(6) 0.1295(2) 0.17720(13) 0.0270(10) Uani 1 1 d U . . H10 H 0.9646 0.1733 0.1749 0.032 Uiso 1 1 calc R . . C11 C 1.1078(6) 0.0956(2) 0.18494(13) 0.0293(11) Uani 1 1 d U . . H11 H 1.2169 0.1155 0.1879 0.035 Uiso 1 1 calc R . . C12 C 1.0928(6) 0.0323(2) 0.18825(14) 0.0298(10) Uani 1 1 d U . . C13 C 0.9371(6) 0.0013(2) 0.18309(14) 0.0312(11) Uani 1 1 d U . . H13 H 0.9322 -0.0426 0.1848 0.037 Uiso 1 1 calc R . . C14 C 0.7904(6) 0.03527(19) 0.17553(14) 0.0255(10) Uani 1 1 d U . . H14 H 0.6821 0.0150 0.1722 0.031 Uiso 1 1 calc R . . C15 C 0.7711(8) 0.3092(2) 0.24023(16) 0.0454(13) Uani 1 1 d U . . H15A H 0.8818 0.2893 0.2486 0.054 Uiso 1 1 calc R . . H15B H 0.7497 0.3432 0.2617 0.054 Uiso 1 1 calc R . . C16 C 0.7880(9) 0.3364(3) 0.1932(2) 0.0707(16) Uani 1 1 d U . . H16A H 0.6738 0.3522 0.1836 0.085 Uiso 1 1 calc R . . H16B H 0.8223 0.3031 0.1722 0.085 Uiso 1 1 calc R . . C17 C 0.9216(11) 0.3893(3) 0.1904(2) 0.101(2) Uani 1 1 d U . . H17A H 0.9034 0.4143 0.1630 0.121 Uiso 1 1 calc R . . H17B H 0.9128 0.4168 0.2169 0.121 Uiso 1 1 calc R . . C18 C 1.0886(11) 0.3586(4) 0.1892(3) 0.128(3) Uani 1 1 d U . . H18A H 1.1807 0.3897 0.1876 0.192 Uiso 1 1 calc R . . H18B H 1.0947 0.3317 0.1628 0.192 Uiso 1 1 calc R . . H18C H 1.1032 0.3336 0.2163 0.192 Uiso 1 1 calc R . . C19 C 0.3388(7) 0.3418(2) 0.38679(19) 0.0494(14) Uani 1 1 d U . . H19 H 0.3629 0.3399 0.4197 0.059 Uiso 1 1 calc R . . C20 C 0.2052(7) 0.3102(2) 0.3637(2) 0.0509(14) Uani 1 1 d U . . H20 H 0.1183 0.2818 0.3776 0.061 Uiso 1 1 calc R . . C21 C 0.2151(7) 0.3250(3) 0.3184(2) 0.0526(14) Uani 1 1 d U . . H21 H 0.1364 0.3101 0.2941 0.063 Uiso 1 1 calc R . . C22 C 0.3543(7) 0.3663(2) 0.31360(18) 0.0482(14) Uani 1 1 d U . . H22 H 0.3935 0.3854 0.2848 0.058 Uiso 1 1 calc R . . C23 C 0.4294(8) 0.3759(2) 0.35529(18) 0.0471(13) Uani 1 1 d U . . H23 H 0.5317 0.4029 0.3615 0.056 Uiso 1 1 calc R . . Fe2 Fe 0.10691(8) -0.12686(3) -0.00830(2) 0.02805(16) Uani 1 1 d U . . S2 S 0.45191(17) 0.04518(5) 0.08844(4) 0.0317(3) Uani 1 1 d U . . O3 O -0.3413(4) 0.33649(15) 0.04700(12) 0.0459(10) Uani 1 1 d U . . N4 N 0.2195(5) 0.06327(14) 0.02355(11) 0.0237(8) Uani 1 1 d U . . H4N H 0.1378 0.0863 0.0116 0.028 Uiso 1 1 calc R . . O4 O -0.4965(4) 0.25308(16) 0.03864(11) 0.0417(9) Uani 1 1 d U . . N5 N 0.2369(5) 0.13888(16) 0.07768(11) 0.0276(9) Uani 1 1 d U . . H5N H 0.3058 0.1567 0.0973 0.033 Uiso 1 1 calc R . . N6 N -0.3599(5) 0.27921(19) 0.04651(12) 0.0326(9) Uani 1 1 d U . . C24 C 0.1034(6) -0.03286(17) -0.00767(14) 0.0252(9) Uani 1 1 d U . . C25 C 0.0437(6) -0.05592(18) -0.05006(15) 0.0283(10) Uani 1 1 d U . . H25 H 0.0974 -0.0473 -0.0799 0.034 Uiso 1 1 calc R . . C26 C -0.1000(6) -0.0935(2) -0.04236(16) 0.0374(11) Uani 1 1 d U . . H26 H -0.1670 -0.1163 -0.0658 0.045 Uiso 1 1 calc R . . C27 C -0.1363(6) -0.0934(2) 0.00383(17) 0.0398(12) Uani 1 1 d U . . H27 H -0.2324 -0.1164 0.0188 0.048 Uiso 1 1 calc R . . C28 C -0.0097(6) -0.0567(2) 0.02567(15) 0.0303(10) Uani 1 1 d U . . C29 C -0.0012(7) -0.0439(2) 0.07543(14) 0.0423(14) Uani 1 1 d U . . H29A H -0.0699 -0.0070 0.0824 0.063 Uiso 1 1 calc R . . H29B H 0.1194 -0.0369 0.0843 0.063 Uiso 1 1 calc R . . H29C H -0.0476 -0.0794 0.0919 0.063 Uiso 1 1 calc R . . C30 C 0.2649(6) 0.00484(17) 0.00067(14) 0.0235(10) Uani 1 1 d U . . H30 H 0.3402 -0.0195 0.0215 0.028 Uiso 1 1 calc R . . C31 C 0.2947(6) 0.08354(18) 0.06142(14) 0.0241(10) Uani 1 1 d U . . C32 C 0.0856(6) 0.17162(18) 0.06807(13) 0.0226(9) Uani 1 1 d U . . C33 C 0.0929(6) 0.23666(18) 0.07145(13) 0.0257(10) Uani 1 1 d U . . H33 H 0.1995 0.2565 0.0781 0.031 Uiso 1 1 calc R . . C34 C -0.0528(6) 0.27101(18) 0.06513(14) 0.0271(10) Uani 1 1 d U . . H34 H -0.0481 0.3148 0.0674 0.033 Uiso 1 1 calc R . . C35 C -0.2084(6) 0.2417(2) 0.05540(14) 0.0259(10) Uani 1 1 d U . . C36 C -0.2185(6) 0.1783(2) 0.05299(14) 0.0267(10) Uani 1 1 d U . . H36 H -0.3260 0.1588 0.0468 0.032 Uiso 1 1 calc R . . C37 C -0.0717(6) 0.14323(19) 0.05956(13) 0.0258(10) Uani 1 1 d U . . H37 H -0.0784 0.0994 0.0582 0.031 Uiso 1 1 calc R . . C38 C 0.3683(6) 0.01704(19) -0.04160(14) 0.0279(10) Uani 1 1 d U . . H38A H 0.2992 0.0438 -0.0617 0.033 Uiso 1 1 calc R . . H38B H 0.3879 -0.0228 -0.0572 0.033 Uiso 1 1 calc R . . C39 C 0.5431(6) 0.0479(2) -0.03313(14) 0.0322(11) Uani 1 1 d U . . H39A H 0.5242 0.0877 -0.0174 0.039 Uiso 1 1 calc R . . H39B H 0.6133 0.0211 -0.0133 0.039 Uiso 1 1 calc R . . C40 C 0.6426(6) 0.0599(2) -0.07613(16) 0.0397(13) Uani 1 1 d U . . H40A H 0.6672 0.0199 -0.0909 0.048 Uiso 1 1 calc R . . H40B H 0.5692 0.0846 -0.0966 0.048 Uiso 1 1 calc R . . C41 C 0.8118(6) 0.0940(2) -0.06851(18) 0.0456(14) Uani 1 1 d U . . H41A H 0.8701 0.1004 -0.0973 0.068 Uiso 1 1 calc R . . H41B H 0.8863 0.0694 -0.0488 0.068 Uiso 1 1 calc R . . H41C H 0.7883 0.1341 -0.0545 0.068 Uiso 1 1 calc R . . C42 C 0.3573(7) -0.1518(2) -0.0017(2) 0.0484(14) Uani 1 1 d U . . H42 H 0.4597 -0.1235 -0.0031 0.058 Uiso 1 1 calc R . . C43 C 0.2809(8) -0.1836(2) -0.03833(19) 0.0490(14) Uani 1 1 d U . . H43 H 0.3192 -0.1815 -0.0703 0.059 Uiso 1 1 calc R . . C44 C 0.1455(8) -0.2184(2) -0.0217(2) 0.0571(16) Uani 1 1 d U . . H44 H 0.0669 -0.2451 -0.0400 0.069 Uiso 1 1 calc R . . C45 C 0.1329(8) -0.2095(2) 0.02363(19) 0.0520(14) Uani 1 1 d U . . H45 H 0.0448 -0.2290 0.0437 0.062 Uiso 1 1 calc R . . C46 C 0.2638(8) -0.1681(2) 0.03720(18) 0.0484(14) Uani 1 1 d U . . H46 H 0.2872 -0.1536 0.0684 0.058 Uiso 1 1 calc R . . C1S C 0.9761(8) 0.1162(3) 0.35935(19) 0.079(2) Uani 1 1 d U . . H1SA H 1.0550 0.0817 0.3654 0.118 Uiso 1 1 calc R . . H1SB H 0.9047 0.1241 0.3859 0.118 Uiso 1 1 calc R . . H1SC H 1.0433 0.1533 0.3522 0.118 Uiso 1 1 calc R . . O2S O 0.8705(5) 0.12542(19) 0.28449(12) 0.0663(12) Uani 1 1 d U . . C2S C 0.8597(8) 0.0998(3) 0.3198(2) 0.0610(17) Uani 1 1 d U . . O3S O 0.7500(6) 0.0566(2) 0.33090(14) 0.0756(13) Uani 1 1 d U . . C4S C 0.6371(9) 0.0359(3) 0.2952(2) 0.077(2) Uani 1 1 d U . . H4SA H 0.7027 0.0104 0.2735 0.092 Uiso 1 1 calc R . . H4SB H 0.5876 0.0719 0.2791 0.092 Uiso 1 1 calc R . . C5S C 0.4948(10) -0.0019(4) 0.3162(2) 0.111(3) Uani 1 1 d U . . H5SA H 0.4150 -0.0161 0.2928 0.167 Uiso 1 1 calc R . . H5SB H 0.4319 0.0236 0.3379 0.167 Uiso 1 1 calc R . . H5SC H 0.5451 -0.0378 0.3315 0.167 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0329(4) 0.0281(3) 0.0225(3) -0.0028(3) 0.0018(3) 0.0030(3) S1 0.0380(7) 0.0284(6) 0.0298(6) -0.0040(5) -0.0098(6) 0.0058(6) O1 0.024(2) 0.085(3) 0.056(3) 0.001(2) -0.007(2) 0.005(2) N1 0.027(2) 0.028(2) 0.022(2) -0.0076(15) -0.0019(16) 0.0044(17) O2 0.050(3) 0.045(2) 0.121(4) 0.037(2) 0.008(3) 0.020(2) N2 0.029(2) 0.031(2) 0.021(2) -0.0083(17) -0.0106(17) 0.0027(17) N3 0.037(3) 0.056(3) 0.032(3) 0.016(2) 0.007(2) 0.008(2) C1 0.034(3) 0.028(2) 0.021(2) -0.0057(17) 0.002(2) -0.0005(19) C2 0.033(2) 0.028(2) 0.029(3) -0.012(2) -0.002(2) -0.0005(18) C3 0.042(3) 0.038(3) 0.019(2) -0.0038(19) 0.000(2) 0.010(2) C4 0.056(3) 0.030(2) 0.026(2) -0.0003(19) 0.005(2) -0.001(2) C5 0.040(3) 0.026(2) 0.026(2) -0.0050(17) 0.001(2) -0.006(2) C6 0.055(4) 0.042(3) 0.033(3) -0.007(2) 0.005(3) -0.021(3) C7 0.036(3) 0.026(2) 0.025(2) -0.0020(18) 0.001(2) -0.001(2) C8 0.025(3) 0.029(2) 0.022(2) -0.0028(17) -0.001(2) 0.000(2) C9 0.025(2) 0.028(2) 0.014(2) -0.0071(18) 0.0020(19) 0.0013(19) C10 0.030(3) 0.028(2) 0.024(2) -0.0052(19) 0.004(2) 0.000(2) C11 0.024(3) 0.047(3) 0.017(2) -0.0051(19) 0.003(2) -0.004(2) C12 0.024(3) 0.043(3) 0.022(2) 0.001(2) -0.002(2) 0.003(2) C13 0.031(3) 0.031(2) 0.031(3) 0.002(2) 0.007(2) 0.002(2) C14 0.020(2) 0.031(2) 0.026(3) -0.0019(19) 0.005(2) -0.0024(19) C15 0.060(3) 0.048(3) 0.028(3) -0.002(2) 0.007(3) -0.022(2) C16 0.086(4) 0.080(3) 0.046(3) 0.010(3) 0.010(3) -0.030(3) C17 0.106(4) 0.120(5) 0.076(4) 0.021(3) 0.024(4) -0.024(4) C18 0.098(5) 0.195(7) 0.091(5) 0.058(5) 0.012(5) -0.008(6) C19 0.062(4) 0.050(3) 0.036(3) -0.009(2) 0.002(3) 0.023(3) C20 0.039(3) 0.050(3) 0.064(4) 0.006(3) 0.016(3) 0.010(2) C21 0.039(3) 0.064(4) 0.055(3) -0.011(3) -0.011(3) 0.019(2) C22 0.056(4) 0.040(3) 0.049(3) 0.006(2) 0.008(3) 0.023(2) C23 0.047(3) 0.032(2) 0.062(3) -0.009(2) -0.003(3) 0.009(2) Fe2 0.0350(4) 0.0226(3) 0.0266(4) 0.0000(3) -0.0073(3) -0.0041(3) S2 0.0387(8) 0.0262(6) 0.0302(7) -0.0042(5) -0.0123(6) 0.0061(6) O3 0.044(2) 0.0361(19) 0.058(3) 0.0117(17) -0.0002(19) 0.0110(16) N4 0.028(2) 0.0195(18) 0.023(2) -0.0035(14) -0.0024(16) 0.0061(16) O4 0.028(2) 0.059(2) 0.038(2) 0.0080(17) 0.0003(17) -0.0006(17) N5 0.031(2) 0.031(2) 0.022(2) -0.0098(16) -0.0124(18) 0.0021(17) N6 0.027(2) 0.045(2) 0.025(2) 0.009(2) -0.0011(18) 0.007(2) C24 0.026(2) 0.0224(19) 0.027(2) -0.0031(18) -0.005(2) -0.0017(17) C25 0.031(3) 0.027(2) 0.027(2) -0.0026(17) -0.006(2) 0.002(2) C26 0.037(3) 0.033(3) 0.042(3) -0.006(2) -0.012(2) -0.006(2) C27 0.032(3) 0.042(3) 0.046(3) -0.005(2) 0.001(2) -0.0104(19) C28 0.030(3) 0.031(2) 0.030(2) -0.0004(19) -0.0022(19) -0.0023(19) C29 0.054(4) 0.045(3) 0.028(3) -0.004(2) 0.010(2) -0.014(3) C30 0.031(3) 0.018(2) 0.021(2) -0.0059(17) -0.004(2) 0.0038(17) C31 0.026(3) 0.022(2) 0.024(2) -0.0020(18) 0.002(2) -0.0047(19) C32 0.024(3) 0.027(2) 0.017(2) 0.0005(17) 0.001(2) -0.0043(19) C33 0.023(3) 0.027(2) 0.027(2) -0.0033(18) -0.003(2) -0.0017(19) C34 0.033(3) 0.015(2) 0.033(3) 0.0070(17) -0.004(2) -0.0026(19) C35 0.025(2) 0.031(2) 0.022(3) 0.006(2) 0.002(2) 0.004(2) C36 0.022(3) 0.037(3) 0.022(3) -0.004(2) 0.000(2) -0.003(2) C37 0.024(2) 0.027(2) 0.026(2) -0.0061(18) 0.001(2) -0.0035(19) C38 0.037(3) 0.023(2) 0.024(2) -0.0032(18) -0.003(2) -0.003(2) C39 0.038(3) 0.028(2) 0.030(3) -0.003(2) 0.001(2) -0.005(2) C40 0.034(3) 0.038(3) 0.047(3) -0.009(2) 0.016(2) -0.006(2) C41 0.041(3) 0.046(3) 0.049(4) -0.006(3) 0.008(3) -0.008(3) C42 0.037(3) 0.027(3) 0.081(4) 0.007(3) -0.012(3) 0.002(2) C43 0.067(4) 0.040(3) 0.040(3) 0.002(2) -0.002(3) 0.021(2) C44 0.078(4) 0.025(2) 0.068(4) -0.011(3) -0.030(3) -0.004(2) C45 0.065(4) 0.033(3) 0.058(3) 0.019(2) -0.014(3) -0.009(3) C46 0.075(4) 0.033(3) 0.037(3) -0.005(2) -0.027(3) 0.013(2) C1S 0.054(4) 0.137(6) 0.046(4) 0.025(4) 0.003(3) -0.017(4) O2S 0.072(3) 0.088(3) 0.039(2) 0.020(2) 0.007(2) 0.014(3) C2S 0.054(4) 0.082(5) 0.047(4) 0.029(3) 0.015(3) 0.007(3) O3S 0.078(3) 0.098(3) 0.052(3) 0.029(2) -0.006(3) -0.001(3) C4S 0.079(5) 0.097(5) 0.055(4) 0.003(4) -0.010(4) -0.010(4) C5S 0.096(6) 0.170(8) 0.068(5) 0.030(5) -0.005(5) -0.028(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C3 2.025(5) . ? Fe1 C22 2.026(5) . ? Fe1 C21 2.027(5) . ? Fe1 C20 2.026(5) . ? Fe1 C1 2.030(4) . ? Fe1 C4 2.033(4) . ? Fe1 C23 2.035(5) . ? Fe1 C5 2.040(4) . ? Fe1 C19 2.043(5) . ? Fe1 C2 2.044(5) . ? S1 C8 1.684(4) . ? O1 N3 1.226(5) . ? N1 C8 1.336(5) . ? N1 C7 1.476(5) . ? N1 H1N 0.8800 . ? O2 N3 1.234(5) . ? N2 C8 1.361(5) . ? N2 C9 1.399(5) . ? N2 H2N 0.8800 . ? N3 C12 1.457(6) . ? C1 C5 1.417(6) . ? C1 C2 1.432(6) . ? C1 C7 1.513(6) . ? C2 C3 1.409(6) . ? C2 H2 1.0000 . ? C3 C4 1.402(6) . ? C3 H3 1.0000 . ? C4 C5 1.426(6) . ? C4 H4 1.0000 . ? C5 C6 1.506(6) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C15 1.513(6) . ? C7 H7 1.0000 . ? C9 C10 1.394(6) . ? C9 C14 1.397(5) . ? C10 C11 1.385(6) . ? C10 H10 0.9500 . ? C11 C12 1.378(6) . ? C11 H11 0.9500 . ? C12 C13 1.386(6) . ? C13 C14 1.370(6) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.527(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.543(8) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.452(10) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C23 1.385(7) . ? C19 C20 1.417(7) . ? C19 H19 1.0000 . ? C20 C21 1.391(7) . ? C20 H20 1.0000 . ? C21 C22 1.405(7) . ? C21 H21 1.0000 . ? C22 C23 1.388(7) . ? C22 H22 1.0000 . ? C23 H23 1.0000 . ? Fe2 C42 2.019(5) . ? Fe2 C46 2.027(5) . ? Fe2 C43 2.029(5) . ? Fe2 C26 2.028(5) . ? Fe2 C24 2.031(4) . ? Fe2 C28 2.034(4) . ? Fe2 C45 2.035(5) . ? Fe2 C25 2.035(4) . ? Fe2 C44 2.039(5) . ? Fe2 C27 2.046(5) . ? S2 C31 1.678(4) . ? O3 N6 1.246(5) . ? N4 C31 1.344(5) . ? N4 C30 1.477(5) . ? N4 H4N 0.8800 . ? O4 N6 1.220(4) . ? N5 C31 1.366(5) . ? N5 C32 1.397(5) . ? N5 H5N 0.8800 . ? N6 C35 1.449(5) . ? C24 C28 1.421(6) . ? C24 C25 1.436(6) . ? C24 C30 1.511(6) . ? C25 C26 1.395(6) . ? C25 H25 1.0000 . ? C26 C27 1.407(6) . ? C26 H26 1.0000 . ? C27 C28 1.418(6) . ? C27 H27 1.0000 . ? C28 C29 1.512(6) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C38 1.517(6) . ? C30 H30 1.0000 . ? C32 C37 1.385(6) . ? C32 C33 1.410(5) . ? C33 C34 1.361(6) . ? C33 H33 0.9500 . ? C34 C35 1.391(6) . ? C34 H34 0.9500 . ? C35 C36 1.372(5) . ? C36 C37 1.379(6) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C39 1.528(6) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.519(6) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.518(6) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C46 1.412(7) . ? C42 C43 1.420(7) . ? C42 H42 1.0000 . ? C43 C44 1.382(7) . ? C43 H43 1.0000 . ? C44 C45 1.370(7) . ? C44 H44 1.0000 . ? C45 C46 1.411(7) . ? C45 H45 1.0000 . ? C46 H46 1.0000 . ? C1S C2S 1.525(8) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? O2S C2S 1.194(6) . ? C2S O3S 1.304(6) . ? O3S C4S 1.449(7) . ? C4S C5S 1.505(8) . ? C4S H4SA 0.9900 . ? C4S H4SB 0.9900 . ? C5S H5SA 0.9800 . ? C5S H5SB 0.9800 . ? C5S H5SC 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 Fe1 C22 154.5(2) . . ? C3 Fe1 C21 163.7(2) . . ? C22 Fe1 C21 40.6(2) . . ? C3 Fe1 C20 127.1(2) . . ? C22 Fe1 C20 67.2(2) . . ? C21 Fe1 C20 40.1(2) . . ? C3 Fe1 C1 68.79(17) . . ? C22 Fe1 C1 108.44(19) . . ? C21 Fe1 C1 118.5(2) . . ? C20 Fe1 C1 152.5(2) . . ? C3 Fe1 C4 40.41(18) . . ? C22 Fe1 C4 164.2(2) . . ? C21 Fe1 C4 126.0(2) . . ? C20 Fe1 C4 107.7(2) . . ? C1 Fe1 C4 68.63(18) . . ? C3 Fe1 C23 120.5(2) . . ? C22 Fe1 C23 39.98(19) . . ? C21 Fe1 C23 68.0(2) . . ? C20 Fe1 C23 67.4(2) . . ? C1 Fe1 C23 127.9(2) . . ? C4 Fe1 C23 153.8(2) . . ? C3 Fe1 C5 68.68(18) . . ? C22 Fe1 C5 126.7(2) . . ? C21 Fe1 C5 106.6(2) . . ? C20 Fe1 C5 118.4(2) . . ? C1 Fe1 C5 40.75(17) . . ? C4 Fe1 C5 40.99(16) . . ? C23 Fe1 C5 164.6(2) . . ? C3 Fe1 C19 108.6(2) . . ? C22 Fe1 C19 67.2(2) . . ? C21 Fe1 C19 68.2(2) . . ? C20 Fe1 C19 40.8(2) . . ? C1 Fe1 C19 165.0(2) . . ? C4 Fe1 C19 119.6(2) . . ? C23 Fe1 C19 39.7(2) . . ? C5 Fe1 C19 153.4(2) . . ? C3 Fe1 C2 40.51(17) . . ? C22 Fe1 C2 120.6(2) . . ? C21 Fe1 C2 154.0(2) . . ? C20 Fe1 C2 164.9(2) . . ? C1 Fe1 C2 41.14(17) . . ? C4 Fe1 C2 68.2(2) . . ? C23 Fe1 C2 109.4(2) . . ? C5 Fe1 C2 68.70(18) . . ? C19 Fe1 C2 127.4(2) . . ? C8 N1 C7 125.8(4) . . ? C8 N1 H1N 117.1 . . ? C7 N1 H1N 117.1 . . ? C8 N2 C9 129.4(4) . . ? C8 N2 H2N 115.3 . . ? C9 N2 H2N 115.3 . . ? O1 N3 O2 122.9(5) . . ? O1 N3 C12 119.0(4) . . ? O2 N3 C12 118.1(5) . . ? C5 C1 C2 108.0(4) . . ? C5 C1 C7 124.7(4) . . ? C2 C1 C7 127.2(4) . . ? C5 C1 Fe1 70.0(3) . . ? C2 C1 Fe1 70.0(2) . . ? C7 C1 Fe1 129.4(3) . . ? C3 C2 C1 107.5(4) . . ? C3 C2 Fe1 69.0(3) . . ? C1 C2 Fe1 68.9(3) . . ? C3 C2 H2 126.2 . . ? C1 C2 H2 126.2 . . ? Fe1 C2 H2 126.2 . . ? C4 C3 C2 108.7(4) . . ? C4 C3 Fe1 70.1(3) . . ? C2 C3 Fe1 70.5(3) . . ? C4 C3 H3 125.6 . . ? C2 C3 H3 125.6 . . ? Fe1 C3 H3 125.6 . . ? C3 C4 C5 108.4(4) . . ? C3 C4 Fe1 69.5(3) . . ? C5 C4 Fe1 69.7(2) . . ? C3 C4 H4 125.8 . . ? C5 C4 H4 125.8 . . ? Fe1 C4 H4 125.8 . . ? C1 C5 C4 107.4(4) . . ? C1 C5 C6 125.8(4) . . ? C4 C5 C6 126.9(4) . . ? C1 C5 Fe1 69.3(2) . . ? C4 C5 Fe1 69.3(2) . . ? C6 C5 Fe1 126.0(3) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N1 C7 C1 108.1(3) . . ? N1 C7 C15 110.2(4) . . ? C1 C7 C15 113.4(4) . . ? N1 C7 H7 108.3 . . ? C1 C7 H7 108.3 . . ? C15 C7 H7 108.3 . . ? N1 C8 N2 116.1(4) . . ? N1 C8 S1 124.1(3) . . ? N2 C8 S1 119.7(3) . . ? C10 C9 C14 119.9(4) . . ? C10 C9 N2 121.0(4) . . ? C14 C9 N2 119.0(4) . . ? C11 C10 C9 120.5(4) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C12 C11 C10 117.8(4) . . ? C12 C11 H11 121.1 . . ? C10 C11 H11 121.1 . . ? C11 C12 C13 123.1(5) . . ? C11 C12 N3 118.3(4) . . ? C13 C12 N3 118.7(4) . . ? C14 C13 C12 118.5(4) . . ? C14 C13 H13 120.7 . . ? C12 C13 H13 120.7 . . ? C13 C14 C9 120.2(4) . . ? C13 C14 H14 119.9 . . ? C9 C14 H14 119.9 . . ? C7 C15 C16 113.4(4) . . ? C7 C15 H15A 108.9 . . ? C16 C15 H15A 108.9 . . ? C7 C15 H15B 108.9 . . ? C16 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? C15 C16 C17 113.2(5) . . ? C15 C16 H16A 108.9 . . ? C17 C16 H16A 108.9 . . ? C15 C16 H16B 108.9 . . ? C17 C16 H16B 108.9 . . ? H16A C16 H16B 107.8 . . ? C18 C17 C16 104.9(7) . . ? C18 C17 H17A 110.8 . . ? C16 C17 H17A 110.8 . . ? C18 C17 H17B 110.8 . . ? C16 C17 H17B 110.8 . . ? H17A C17 H17B 108.8 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C23 C19 C20 107.1(5) . . ? C23 C19 Fe1 69.9(3) . . ? C20 C19 Fe1 69.0(3) . . ? C23 C19 H19 126.4 . . ? C20 C19 H19 126.5 . . ? Fe1 C19 H19 126.4 . . ? C21 C20 C19 108.8(5) . . ? C21 C20 Fe1 70.0(3) . . ? C19 C20 Fe1 70.3(3) . . ? C21 C20 H20 125.6 . . ? C19 C20 H20 125.6 . . ? Fe1 C20 H20 125.6 . . ? C20 C21 C22 106.7(5) . . ? C20 C21 Fe1 69.9(3) . . ? C22 C21 Fe1 69.7(3) . . ? C20 C21 H21 126.6 . . ? C22 C21 H21 126.6 . . ? Fe1 C21 H21 126.6 . . ? C23 C22 C21 108.9(5) . . ? C23 C22 Fe1 70.4(3) . . ? C21 C22 Fe1 69.8(3) . . ? C23 C22 H22 125.6 . . ? C21 C22 H22 125.6 . . ? Fe1 C22 H22 125.6 . . ? C19 C23 C22 108.5(5) . . ? C19 C23 Fe1 70.4(3) . . ? C22 C23 Fe1 69.7(3) . . ? C19 C23 H23 125.7 . . ? C22 C23 H23 125.7 . . ? Fe1 C23 H23 125.7 . . ? C42 Fe2 C46 40.9(2) . . ? C42 Fe2 C43 41.1(2) . . ? C46 Fe2 C43 68.5(2) . . ? C42 Fe2 C26 154.2(2) . . ? C46 Fe2 C26 164.6(2) . . ? C43 Fe2 C26 121.1(2) . . ? C42 Fe2 C24 106.17(18) . . ? C46 Fe2 C24 116.17(19) . . ? C43 Fe2 C24 128.1(2) . . ? C26 Fe2 C24 68.81(17) . . ? C42 Fe2 C28 125.1(2) . . ? C46 Fe2 C28 105.0(2) . . ? C43 Fe2 C28 164.6(2) . . ? C26 Fe2 C28 68.62(18) . . ? C24 Fe2 C28 40.92(17) . . ? C42 Fe2 C45 68.0(2) . . ? C46 Fe2 C45 40.6(2) . . ? C43 Fe2 C45 67.1(2) . . ? C26 Fe2 C45 128.7(2) . . ? C24 Fe2 C45 151.0(2) . . ? C28 Fe2 C45 117.7(2) . . ? C42 Fe2 C25 119.4(2) . . ? C46 Fe2 C25 152.3(2) . . ? C43 Fe2 C25 110.1(2) . . ? C26 Fe2 C25 40.15(17) . . ? C24 Fe2 C25 41.36(16) . . ? C28 Fe2 C25 68.76(17) . . ? C45 Fe2 C25 166.4(2) . . ? C42 Fe2 C44 67.7(2) . . ? C46 Fe2 C44 67.5(2) . . ? C43 Fe2 C44 39.7(2) . . ? C26 Fe2 C44 111.2(2) . . ? C24 Fe2 C44 166.7(2) . . ? C28 Fe2 C44 152.3(2) . . ? C45 Fe2 C44 39.3(2) . . ? C25 Fe2 C44 130.2(2) . . ? C42 Fe2 C27 163.3(2) . . ? C46 Fe2 C27 125.9(2) . . ? C43 Fe2 C27 154.3(2) . . ? C26 Fe2 C27 40.40(19) . . ? C24 Fe2 C27 68.44(17) . . ? C28 Fe2 C27 40.66(17) . . ? C45 Fe2 C27 108.6(2) . . ? C25 Fe2 C27 67.76(19) . . ? C44 Fe2 C27 120.8(2) . . ? C31 N4 C30 124.4(3) . . ? C31 N4 H4N 117.8 . . ? C30 N4 H4N 117.8 . . ? C31 N5 C32 130.1(4) . . ? C31 N5 H5N 114.9 . . ? C32 N5 H5N 114.9 . . ? O4 N6 O3 124.2(4) . . ? O4 N6 C35 118.4(4) . . ? O3 N6 C35 117.4(4) . . ? C28 C24 C25 107.1(4) . . ? C28 C24 C30 126.0(4) . . ? C25 C24 C30 126.7(4) . . ? C28 C24 Fe2 69.7(2) . . ? C25 C24 Fe2 69.5(2) . . ? C30 C24 Fe2 122.0(3) . . ? C26 C25 C24 108.2(4) . . ? C26 C25 Fe2 69.6(3) . . ? C24 C25 Fe2 69.2(2) . . ? C26 C25 H25 125.9 . . ? C24 C25 H25 125.9 . . ? Fe2 C25 H25 125.9 . . ? C25 C26 C27 108.6(4) . . ? C25 C26 Fe2 70.2(3) . . ? C27 C26 Fe2 70.5(3) . . ? C25 C26 H26 125.7 . . ? C27 C26 H26 125.7 . . ? Fe2 C26 H26 125.7 . . ? C26 C27 C28 108.3(4) . . ? C26 C27 Fe2 69.1(3) . . ? C28 C27 Fe2 69.2(3) . . ? C26 C27 H27 125.8 . . ? C28 C27 H27 125.8 . . ? Fe2 C27 H27 125.8 . . ? C27 C28 C24 107.7(4) . . ? C27 C28 C29 125.7(4) . . ? C24 C28 C29 126.5(4) . . ? C27 C28 Fe2 70.1(3) . . ? C24 C28 Fe2 69.4(2) . . ? C29 C28 Fe2 127.4(3) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N4 C30 C24 109.9(3) . . ? N4 C30 C38 111.2(3) . . ? C24 C30 C38 113.1(3) . . ? N4 C30 H30 107.5 . . ? C24 C30 H30 107.5 . . ? C38 C30 H30 107.5 . . ? N4 C31 N5 116.3(4) . . ? N4 C31 S2 123.8(3) . . ? N5 C31 S2 119.9(3) . . ? C37 C32 N5 123.2(4) . . ? C37 C32 C33 119.3(4) . . ? N5 C32 C33 117.2(4) . . ? C34 C33 C32 120.0(4) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 119.7(4) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C36 C35 C34 121.0(4) . . ? C36 C35 N6 120.2(4) . . ? C34 C35 N6 118.8(4) . . ? C35 C36 C37 119.6(4) . . ? C35 C36 H36 120.2 . . ? C37 C36 H36 120.2 . . ? C36 C37 C32 120.3(4) . . ? C36 C37 H37 119.9 . . ? C32 C37 H37 119.9 . . ? C30 C38 C39 113.8(4) . . ? C30 C38 H38A 108.8 . . ? C39 C38 H38A 108.8 . . ? C30 C38 H38B 108.8 . . ? C39 C38 H38B 108.8 . . ? H38A C38 H38B 107.7 . . ? C40 C39 C38 112.5(4) . . ? C40 C39 H39A 109.1 . . ? C38 C39 H39A 109.1 . . ? C40 C39 H39B 109.1 . . ? C38 C39 H39B 109.1 . . ? H39A C39 H39B 107.8 . . ? C41 C40 C39 113.1(4) . . ? C41 C40 H40A 109.0 . . ? C39 C40 H40A 109.0 . . ? C41 C40 H40B 109.0 . . ? C39 C40 H40B 109.0 . . ? H40A C40 H40B 107.8 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C46 C42 C43 107.4(5) . . ? C46 C42 Fe2 69.9(3) . . ? C43 C42 Fe2 69.8(3) . . ? C46 C42 H42 126.3 . . ? C43 C42 H42 126.3 . . ? Fe2 C42 H42 126.3 . . ? C44 C43 C42 107.5(5) . . ? C44 C43 Fe2 70.6(3) . . ? C42 C43 Fe2 69.1(3) . . ? C44 C43 H43 126.2 . . ? C42 C43 H43 126.2 . . ? Fe2 C43 H43 126.2 . . ? C45 C44 C43 109.4(5) . . ? C45 C44 Fe2 70.2(3) . . ? C43 C44 Fe2 69.7(3) . . ? C45 C44 H44 125.3 . . ? C43 C44 H44 125.3 . . ? Fe2 C44 H44 125.3 . . ? C44 C45 C46 108.7(5) . . ? C44 C45 Fe2 70.5(3) . . ? C46 C45 Fe2 69.4(3) . . ? C44 C45 H45 125.6 . . ? C46 C45 H45 125.6 . . ? Fe2 C45 H45 125.6 . . ? C45 C46 C42 106.8(5) . . ? C45 C46 Fe2 70.0(3) . . ? C42 C46 Fe2 69.3(3) . . ? C45 C46 H46 126.6 . . ? C42 C46 H46 126.6 . . ? Fe2 C46 H46 126.6 . . ? C2S C1S H1SA 109.5 . . ? C2S C1S H1SB 109.5 . . ? H1SA C1S H1SB 109.5 . . ? C2S C1S H1SC 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? O2S C2S O3S 126.9(7) . . ? O2S C2S C1S 122.3(6) . . ? O3S C2S C1S 110.7(5) . . ? C2S O3S C4S 115.3(5) . . ? O3S C4S C5S 107.5(5) . . ? O3S C4S H4SA 110.2 . . ? C5S C4S H4SA 110.2 . . ? O3S C4S H4SB 110.2 . . ? C5S C4S H4SB 110.2 . . ? H4SA C4S H4SB 108.5 . . ? C4S C5S H5SA 109.5 . . ? C4S C5S H5SB 109.5 . . ? H5SA C5S H5SB 109.5 . . ? C4S C5S H5SC 109.5 . . ? H5SA C5S H5SC 109.5 . . ? H5SB C5S H5SC 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Fe1 C1 C5 81.5(3) . . . . ? C22 Fe1 C1 C5 -125.4(3) . . . . ? C21 Fe1 C1 C5 -82.3(3) . . . . ? C20 Fe1 C1 C5 -49.5(5) . . . . ? C4 Fe1 C1 C5 38.0(3) . . . . ? C23 Fe1 C1 C5 -165.6(3) . . . . ? C19 Fe1 C1 C5 164.2(7) . . . . ? C2 Fe1 C1 C5 118.9(4) . . . . ? C3 Fe1 C1 C2 -37.3(3) . . . . ? C22 Fe1 C1 C2 115.7(3) . . . . ? C21 Fe1 C1 C2 158.8(3) . . . . ? C20 Fe1 C1 C2 -168.3(4) . . . . ? C4 Fe1 C1 C2 -80.8(3) . . . . ? C23 Fe1 C1 C2 75.5(3) . . . . ? C5 Fe1 C1 C2 -118.9(4) . . . . ? C19 Fe1 C1 C2 45.3(8) . . . . ? C3 Fe1 C1 C7 -159.5(5) . . . . ? C22 Fe1 C1 C7 -6.5(5) . . . . ? C21 Fe1 C1 C7 36.6(5) . . . . ? C20 Fe1 C1 C7 69.5(6) . . . . ? C4 Fe1 C1 C7 157.0(5) . . . . ? C23 Fe1 C1 C7 -46.6(5) . . . . ? C5 Fe1 C1 C7 118.9(5) . . . . ? C19 Fe1 C1 C7 -76.9(9) . . . . ? C2 Fe1 C1 C7 -122.2(5) . . . . ? C5 C1 C2 C3 -1.5(5) . . . . ? C7 C1 C2 C3 -176.7(4) . . . . ? Fe1 C1 C2 C3 58.4(3) . . . . ? C5 C1 C2 Fe1 -59.9(3) . . . . ? C7 C1 C2 Fe1 124.9(4) . . . . ? C22 Fe1 C2 C3 157.3(3) . . . . ? C21 Fe1 C2 C3 -165.9(4) . . . . ? C20 Fe1 C2 C3 39.4(8) . . . . ? C1 Fe1 C2 C3 -119.5(4) . . . . ? C4 Fe1 C2 C3 -37.5(3) . . . . ? C23 Fe1 C2 C3 114.6(3) . . . . ? C5 Fe1 C2 C3 -81.7(3) . . . . ? C19 Fe1 C2 C3 73.8(3) . . . . ? C3 Fe1 C2 C1 119.5(4) . . . . ? C22 Fe1 C2 C1 -83.2(3) . . . . ? C21 Fe1 C2 C1 -46.3(6) . . . . ? C20 Fe1 C2 C1 158.9(7) . . . . ? C4 Fe1 C2 C1 82.1(3) . . . . ? C23 Fe1 C2 C1 -125.8(3) . . . . ? C5 Fe1 C2 C1 37.8(2) . . . . ? C19 Fe1 C2 C1 -166.6(3) . . . . ? C1 C2 C3 C4 1.5(5) . . . . ? Fe1 C2 C3 C4 59.9(3) . . . . ? C1 C2 C3 Fe1 -58.3(3) . . . . ? C22 Fe1 C3 C4 -170.1(4) . . . . ? C21 Fe1 C3 C4 38.2(8) . . . . ? C20 Fe1 C3 C4 72.5(3) . . . . ? C1 Fe1 C3 C4 -81.5(3) . . . . ? C23 Fe1 C3 C4 156.1(3) . . . . ? C5 Fe1 C3 C4 -37.7(3) . . . . ? C19 Fe1 C3 C4 114.2(3) . . . . ? C2 Fe1 C3 C4 -119.4(4) . . . . ? C22 Fe1 C3 C2 -50.7(6) . . . . ? C21 Fe1 C3 C2 157.6(7) . . . . ? C20 Fe1 C3 C2 -168.0(3) . . . . ? C1 Fe1 C3 C2 37.9(2) . . . . ? C4 Fe1 C3 C2 119.4(4) . . . . ? C23 Fe1 C3 C2 -84.5(3) . . . . ? C5 Fe1 C3 C2 81.7(3) . . . . ? C19 Fe1 C3 C2 -126.4(3) . . . . ? C2 C3 C4 C5 -1.0(5) . . . . ? Fe1 C3 C4 C5 59.1(3) . . . . ? C2 C3 C4 Fe1 -60.1(3) . . . . ? C22 Fe1 C4 C3 164.2(7) . . . . ? C21 Fe1 C4 C3 -167.6(3) . . . . ? C20 Fe1 C4 C3 -127.0(3) . . . . ? C1 Fe1 C4 C3 82.0(3) . . . . ? C23 Fe1 C4 C3 -52.3(6) . . . . ? C5 Fe1 C4 C3 119.8(4) . . . . ? C19 Fe1 C4 C3 -84.1(3) . . . . ? C2 Fe1 C4 C3 37.6(3) . . . . ? C3 Fe1 C4 C5 -119.8(4) . . . . ? C22 Fe1 C4 C5 44.5(9) . . . . ? C21 Fe1 C4 C5 72.6(4) . . . . ? C20 Fe1 C4 C5 113.2(3) . . . . ? C1 Fe1 C4 C5 -37.8(3) . . . . ? C23 Fe1 C4 C5 -172.0(5) . . . . ? C19 Fe1 C4 C5 156.1(3) . . . . ? C2 Fe1 C4 C5 -82.2(3) . . . . ? C2 C1 C5 C4 0.9(5) . . . . ? C7 C1 C5 C4 176.3(4) . . . . ? Fe1 C1 C5 C4 -59.0(3) . . . . ? C2 C1 C5 C6 -180.0(4) . . . . ? C7 C1 C5 C6 -4.6(7) . . . . ? Fe1 C1 C5 C6 120.1(5) . . . . ? C2 C1 C5 Fe1 59.9(3) . . . . ? C7 C1 C5 Fe1 -124.7(4) . . . . ? C3 C4 C5 C1 0.1(5) . . . . ? Fe1 C4 C5 C1 59.0(3) . . . . ? C3 C4 C5 C6 -179.1(4) . . . . ? Fe1 C4 C5 C6 -120.1(5) . . . . ? C3 C4 C5 Fe1 -58.9(3) . . . . ? C3 Fe1 C5 C1 -81.8(3) . . . . ? C22 Fe1 C5 C1 74.8(4) . . . . ? C21 Fe1 C5 C1 114.7(3) . . . . ? C20 Fe1 C5 C1 156.5(3) . . . . ? C4 Fe1 C5 C1 -119.0(4) . . . . ? C23 Fe1 C5 C1 47.7(9) . . . . ? C19 Fe1 C5 C1 -170.9(4) . . . . ? C2 Fe1 C5 C1 -38.2(3) . . . . ? C3 Fe1 C5 C4 37.2(3) . . . . ? C22 Fe1 C5 C4 -166.2(3) . . . . ? C21 Fe1 C5 C4 -126.3(3) . . . . ? C20 Fe1 C5 C4 -84.5(4) . . . . ? C1 Fe1 C5 C4 119.0(4) . . . . ? C23 Fe1 C5 C4 166.7(8) . . . . ? C19 Fe1 C5 C4 -51.9(6) . . . . ? C2 Fe1 C5 C4 80.8(3) . . . . ? C3 Fe1 C5 C6 158.3(4) . . . . ? C22 Fe1 C5 C6 -45.0(5) . . . . ? C21 Fe1 C5 C6 -5.1(5) . . . . ? C20 Fe1 C5 C6 36.6(5) . . . . ? C1 Fe1 C5 C6 -119.8(5) . . . . ? C4 Fe1 C5 C6 121.2(5) . . . . ? C23 Fe1 C5 C6 -72.1(10) . . . . ? C19 Fe1 C5 C6 69.2(6) . . . . ? C2 Fe1 C5 C6 -158.0(4) . . . . ? C8 N1 C7 C1 125.0(5) . . . . ? C8 N1 C7 C15 -110.5(5) . . . . ? C5 C1 C7 N1 -61.2(6) . . . . ? C2 C1 C7 N1 113.3(5) . . . . ? Fe1 C1 C7 N1 -152.9(3) . . . . ? C5 C1 C7 C15 176.2(4) . . . . ? C2 C1 C7 C15 -9.3(6) . . . . ? Fe1 C1 C7 C15 84.5(5) . . . . ? C7 N1 C8 N2 -178.6(4) . . . . ? C7 N1 C8 S1 0.3(6) . . . . ? C9 N2 C8 N1 -13.8(6) . . . . ? C9 N2 C8 S1 167.2(3) . . . . ? C8 N2 C9 C10 -44.5(6) . . . . ? C8 N2 C9 C14 138.8(4) . . . . ? C14 C9 C10 C11 -0.7(6) . . . . ? N2 C9 C10 C11 -177.4(4) . . . . ? C9 C10 C11 C12 -0.4(6) . . . . ? C10 C11 C12 C13 1.7(7) . . . . ? C10 C11 C12 N3 -177.8(4) . . . . ? O1 N3 C12 C11 9.7(6) . . . . ? O2 N3 C12 C11 -168.9(4) . . . . ? O1 N3 C12 C13 -169.8(4) . . . . ? O2 N3 C12 C13 11.6(6) . . . . ? C11 C12 C13 C14 -1.8(7) . . . . ? N3 C12 C13 C14 177.7(4) . . . . ? C12 C13 C14 C9 0.6(6) . . . . ? C10 C9 C14 C13 0.5(6) . . . . ? N2 C9 C14 C13 177.3(4) . . . . ? N1 C7 C15 C16 68.2(6) . . . . ? C1 C7 C15 C16 -170.4(5) . . . . ? C7 C15 C16 C17 173.8(5) . . . . ? C15 C16 C17 C18 78.4(7) . . . . ? C3 Fe1 C19 C23 115.7(4) . . . . ? C22 Fe1 C19 C23 -37.4(3) . . . . ? C21 Fe1 C19 C23 -81.4(4) . . . . ? C20 Fe1 C19 C23 -118.5(5) . . . . ? C1 Fe1 C19 C23 38.5(9) . . . . ? C4 Fe1 C19 C23 158.6(3) . . . . ? C5 Fe1 C19 C23 -164.9(4) . . . . ? C2 Fe1 C19 C23 74.6(4) . . . . ? C3 Fe1 C19 C20 -125.8(3) . . . . ? C22 Fe1 C19 C20 81.1(4) . . . . ? C21 Fe1 C19 C20 37.1(3) . . . . ? C1 Fe1 C19 C20 156.9(7) . . . . ? C4 Fe1 C19 C20 -82.9(4) . . . . ? C23 Fe1 C19 C20 118.5(5) . . . . ? C5 Fe1 C19 C20 -46.5(6) . . . . ? C2 Fe1 C19 C20 -167.0(3) . . . . ? C23 C19 C20 C21 0.1(6) . . . . ? Fe1 C19 C20 C21 -59.6(4) . . . . ? C23 C19 C20 Fe1 59.7(4) . . . . ? C3 Fe1 C20 C21 -165.8(3) . . . . ? C22 Fe1 C20 C21 38.7(3) . . . . ? C1 Fe1 C20 C21 -47.7(6) . . . . ? C4 Fe1 C20 C21 -125.3(3) . . . . ? C23 Fe1 C20 C21 82.2(4) . . . . ? C5 Fe1 C20 C21 -82.0(4) . . . . ? C19 Fe1 C20 C21 119.7(5) . . . . ? C2 Fe1 C20 C21 163.1(7) . . . . ? C3 Fe1 C20 C19 74.6(4) . . . . ? C22 Fe1 C20 C19 -80.9(4) . . . . ? C21 Fe1 C20 C19 -119.7(5) . . . . ? C1 Fe1 C20 C19 -167.3(4) . . . . ? C4 Fe1 C20 C19 115.1(3) . . . . ? C23 Fe1 C20 C19 -37.5(3) . . . . ? C5 Fe1 C20 C19 158.3(3) . . . . ? C2 Fe1 C20 C19 43.5(9) . . . . ? C19 C20 C21 C22 -0.5(6) . . . . ? Fe1 C20 C21 C22 -60.3(4) . . . . ? C19 C20 C21 Fe1 59.8(4) . . . . ? C3 Fe1 C21 C20 44.2(9) . . . . ? C22 Fe1 C21 C20 -117.5(5) . . . . ? C1 Fe1 C21 C20 157.1(3) . . . . ? C4 Fe1 C21 C20 73.9(4) . . . . ? C23 Fe1 C21 C20 -80.6(4) . . . . ? C5 Fe1 C21 C20 114.7(4) . . . . ? C19 Fe1 C21 C20 -37.7(3) . . . . ? C2 Fe1 C21 C20 -170.1(4) . . . . ? C3 Fe1 C21 C22 161.7(6) . . . . ? C20 Fe1 C21 C22 117.5(5) . . . . ? C1 Fe1 C21 C22 -85.3(3) . . . . ? C4 Fe1 C21 C22 -168.6(3) . . . . ? C23 Fe1 C21 C22 36.9(3) . . . . ? C5 Fe1 C21 C22 -127.8(3) . . . . ? C19 Fe1 C21 C22 79.9(3) . . . . ? C2 Fe1 C21 C22 -52.5(6) . . . . ? C20 C21 C22 C23 0.7(6) . . . . ? Fe1 C21 C22 C23 -59.7(4) . . . . ? C20 C21 C22 Fe1 60.4(4) . . . . ? C3 Fe1 C22 C23 -48.3(6) . . . . ? C21 Fe1 C22 C23 119.9(5) . . . . ? C20 Fe1 C22 C23 81.5(4) . . . . ? C1 Fe1 C22 C23 -127.5(3) . . . . ? C4 Fe1 C22 C23 155.9(7) . . . . ? C5 Fe1 C22 C23 -169.1(3) . . . . ? C19 Fe1 C22 C23 37.1(3) . . . . ? C2 Fe1 C22 C23 -84.0(4) . . . . ? C3 Fe1 C22 C21 -168.2(4) . . . . ? C20 Fe1 C22 C21 -38.3(3) . . . . ? C1 Fe1 C22 C21 112.6(3) . . . . ? C4 Fe1 C22 C21 36.0(9) . . . . ? C23 Fe1 C22 C21 -119.9(5) . . . . ? C5 Fe1 C22 C21 71.0(4) . . . . ? C19 Fe1 C22 C21 -82.7(4) . . . . ? C2 Fe1 C22 C21 156.1(3) . . . . ? C20 C19 C23 C22 0.3(6) . . . . ? Fe1 C19 C23 C22 59.5(4) . . . . ? C20 C19 C23 Fe1 -59.1(3) . . . . ? C21 C22 C23 C19 -0.6(6) . . . . ? Fe1 C22 C23 C19 -59.9(4) . . . . ? C21 C22 C23 Fe1 59.3(4) . . . . ? C3 Fe1 C23 C19 -82.5(4) . . . . ? C22 Fe1 C23 C19 119.4(5) . . . . ? C21 Fe1 C23 C19 82.0(4) . . . . ? C20 Fe1 C23 C19 38.4(3) . . . . ? C1 Fe1 C23 C19 -168.2(3) . . . . ? C4 Fe1 C23 C19 -45.9(7) . . . . ? C5 Fe1 C23 C19 154.1(8) . . . . ? C2 Fe1 C23 C19 -125.7(3) . . . . ? C3 Fe1 C23 C22 158.1(3) . . . . ? C21 Fe1 C23 C22 -37.5(3) . . . . ? C20 Fe1 C23 C22 -81.0(4) . . . . ? C1 Fe1 C23 C22 72.3(4) . . . . ? C4 Fe1 C23 C22 -165.4(4) . . . . ? C5 Fe1 C23 C22 34.6(10) . . . . ? C19 Fe1 C23 C22 -119.4(5) . . . . ? C2 Fe1 C23 C22 114.8(3) . . . . ? C42 Fe2 C24 C28 -125.4(3) . . . . ? C46 Fe2 C24 C28 -82.7(3) . . . . ? C43 Fe2 C24 C28 -165.0(3) . . . . ? C26 Fe2 C24 C28 81.4(3) . . . . ? C45 Fe2 C24 C28 -51.7(5) . . . . ? C25 Fe2 C24 C28 118.3(4) . . . . ? C44 Fe2 C24 C28 174.1(8) . . . . ? C27 Fe2 C24 C28 37.9(3) . . . . ? C42 Fe2 C24 C25 116.4(3) . . . . ? C46 Fe2 C24 C25 159.1(3) . . . . ? C43 Fe2 C24 C25 76.7(3) . . . . ? C26 Fe2 C24 C25 -36.9(3) . . . . ? C28 Fe2 C24 C25 -118.3(4) . . . . ? C45 Fe2 C24 C25 -170.0(4) . . . . ? C44 Fe2 C24 C25 55.8(9) . . . . ? C27 Fe2 C24 C25 -80.4(3) . . . . ? C42 Fe2 C24 C30 -4.9(4) . . . . ? C46 Fe2 C24 C30 37.8(4) . . . . ? C43 Fe2 C24 C30 -44.5(4) . . . . ? C26 Fe2 C24 C30 -158.1(4) . . . . ? C28 Fe2 C24 C30 120.5(5) . . . . ? C45 Fe2 C24 C30 68.8(6) . . . . ? C25 Fe2 C24 C30 -121.2(5) . . . . ? C44 Fe2 C24 C30 -65.4(10) . . . . ? C27 Fe2 C24 C30 158.4(4) . . . . ? C28 C24 C25 C26 -0.9(5) . . . . ? C30 C24 C25 C26 174.1(4) . . . . ? Fe2 C24 C25 C26 58.9(3) . . . . ? C28 C24 C25 Fe2 -59.8(3) . . . . ? C30 C24 C25 Fe2 115.2(4) . . . . ? C42 Fe2 C25 C26 159.1(3) . . . . ? C46 Fe2 C25 C26 -163.4(4) . . . . ? C43 Fe2 C25 C26 114.8(3) . . . . ? C24 Fe2 C25 C26 -119.9(4) . . . . ? C28 Fe2 C25 C26 -81.6(3) . . . . ? C45 Fe2 C25 C26 39.2(10) . . . . ? C44 Fe2 C25 C26 74.5(4) . . . . ? C27 Fe2 C25 C26 -37.7(3) . . . . ? C42 Fe2 C25 C24 -81.0(3) . . . . ? C46 Fe2 C25 C24 -43.5(5) . . . . ? C43 Fe2 C25 C24 -125.4(3) . . . . ? C26 Fe2 C25 C24 119.9(4) . . . . ? C28 Fe2 C25 C24 38.2(3) . . . . ? C45 Fe2 C25 C24 159.1(9) . . . . ? C44 Fe2 C25 C24 -165.6(3) . . . . ? C27 Fe2 C25 C24 82.2(3) . . . . ? C24 C25 C26 C27 1.7(5) . . . . ? Fe2 C25 C26 C27 60.3(3) . . . . ? C24 C25 C26 Fe2 -58.6(3) . . . . ? C42 Fe2 C26 C25 -45.4(5) . . . . ? C46 Fe2 C26 C25 149.9(7) . . . . ? C43 Fe2 C26 C25 -84.7(3) . . . . ? C24 Fe2 C26 C25 37.9(3) . . . . ? C28 Fe2 C26 C25 82.0(3) . . . . ? C45 Fe2 C26 C25 -169.0(3) . . . . ? C44 Fe2 C26 C25 -127.8(3) . . . . ? C27 Fe2 C26 C25 119.2(4) . . . . ? C42 Fe2 C26 C27 -164.6(4) . . . . ? C46 Fe2 C26 C27 30.7(8) . . . . ? C43 Fe2 C26 C27 156.2(3) . . . . ? C24 Fe2 C26 C27 -81.2(3) . . . . ? C28 Fe2 C26 C27 -37.2(3) . . . . ? C45 Fe2 C26 C27 71.9(4) . . . . ? C25 Fe2 C26 C27 -119.2(4) . . . . ? C44 Fe2 C26 C27 113.0(3) . . . . ? C25 C26 C27 C28 -1.9(5) . . . . ? Fe2 C26 C27 C28 58.2(3) . . . . ? C25 C26 C27 Fe2 -60.1(3) . . . . ? C42 Fe2 C27 C26 156.3(6) . . . . ? C46 Fe2 C27 C26 -170.4(3) . . . . ? C43 Fe2 C27 C26 -52.9(6) . . . . ? C24 Fe2 C27 C26 82.2(3) . . . . ? C28 Fe2 C27 C26 120.3(4) . . . . ? C45 Fe2 C27 C26 -128.5(3) . . . . ? C25 Fe2 C27 C26 37.5(2) . . . . ? C44 Fe2 C27 C26 -87.1(3) . . . . ? C42 Fe2 C27 C28 36.0(8) . . . . ? C46 Fe2 C27 C28 69.3(3) . . . . ? C43 Fe2 C27 C28 -173.2(4) . . . . ? C26 Fe2 C27 C28 -120.3(4) . . . . ? C24 Fe2 C27 C28 -38.1(3) . . . . ? C45 Fe2 C27 C28 111.2(3) . . . . ? C25 Fe2 C27 C28 -82.8(3) . . . . ? C44 Fe2 C27 C28 152.6(3) . . . . ? C26 C27 C28 C24 1.3(5) . . . . ? Fe2 C27 C28 C24 59.5(3) . . . . ? C26 C27 C28 C29 179.5(4) . . . . ? Fe2 C27 C28 C29 -122.3(5) . . . . ? C26 C27 C28 Fe2 -58.1(3) . . . . ? C25 C24 C28 C27 -0.3(5) . . . . ? C30 C24 C28 C27 -175.3(4) . . . . ? Fe2 C24 C28 C27 -59.9(3) . . . . ? C25 C24 C28 C29 -178.4(4) . . . . ? C30 C24 C28 C29 6.5(7) . . . . ? Fe2 C24 C28 C29 121.9(5) . . . . ? C25 C24 C28 Fe2 59.7(3) . . . . ? C30 C24 C28 Fe2 -115.4(4) . . . . ? C42 Fe2 C28 C27 -168.1(3) . . . . ? C46 Fe2 C28 C27 -128.3(3) . . . . ? C43 Fe2 C28 C27 168.8(7) . . . . ? C26 Fe2 C28 C27 36.9(3) . . . . ? C24 Fe2 C28 C27 118.8(4) . . . . ? C45 Fe2 C28 C27 -86.6(3) . . . . ? C25 Fe2 C28 C27 80.2(3) . . . . ? C44 Fe2 C28 C27 -58.3(5) . . . . ? C42 Fe2 C28 C24 73.1(3) . . . . ? C46 Fe2 C28 C24 112.9(3) . . . . ? C43 Fe2 C28 C24 50.0(8) . . . . ? C26 Fe2 C28 C24 -81.9(3) . . . . ? C45 Fe2 C28 C24 154.6(3) . . . . ? C25 Fe2 C28 C24 -38.6(3) . . . . ? C44 Fe2 C28 C24 -177.1(4) . . . . ? C27 Fe2 C28 C24 -118.8(4) . . . . ? C42 Fe2 C28 C29 -47.8(5) . . . . ? C46 Fe2 C28 C29 -8.0(5) . . . . ? C43 Fe2 C28 C29 -70.9(9) . . . . ? C26 Fe2 C28 C29 157.2(5) . . . . ? C24 Fe2 C28 C29 -120.9(5) . . . . ? C45 Fe2 C28 C29 33.7(5) . . . . ? C25 Fe2 C28 C29 -159.5(5) . . . . ? C44 Fe2 C28 C29 62.0(6) . . . . ? C27 Fe2 C28 C29 120.3(5) . . . . ? C31 N4 C30 C24 128.1(4) . . . . ? C31 N4 C30 C38 -105.9(4) . . . . ? C28 C24 C30 N4 -61.7(5) . . . . ? C25 C24 C30 N4 124.2(4) . . . . ? Fe2 C24 C30 N4 -148.7(3) . . . . ? C28 C24 C30 C38 173.4(4) . . . . ? C25 C24 C30 C38 -0.7(6) . . . . ? Fe2 C24 C30 C38 86.4(4) . . . . ? C30 N4 C31 N5 179.6(4) . . . . ? C30 N4 C31 S2 -0.1(6) . . . . ? C32 N5 C31 N4 17.2(6) . . . . ? C32 N5 C31 S2 -163.1(3) . . . . ? C31 N5 C32 C37 35.8(7) . . . . ? C31 N5 C32 C33 -150.3(4) . . . . ? C37 C32 C33 C34 -1.8(6) . . . . ? N5 C32 C33 C34 -176.1(4) . . . . ? C32 C33 C34 C35 0.1(6) . . . . ? C33 C34 C35 C36 1.4(7) . . . . ? C33 C34 C35 N6 -176.8(4) . . . . ? O4 N6 C35 C36 2.8(6) . . . . ? O3 N6 C35 C36 -176.5(4) . . . . ? O4 N6 C35 C34 -179.0(4) . . . . ? O3 N6 C35 C34 1.7(6) . . . . ? C34 C35 C36 C37 -1.1(7) . . . . ? N6 C35 C36 C37 177.1(4) . . . . ? C35 C36 C37 C32 -0.7(6) . . . . ? N5 C32 C37 C36 176.0(4) . . . . ? C33 C32 C37 C36 2.1(6) . . . . ? N4 C30 C38 C39 63.1(5) . . . . ? C24 C30 C38 C39 -172.7(3) . . . . ? C30 C38 C39 C40 -179.5(4) . . . . ? C38 C39 C40 C41 176.6(4) . . . . ? C43 Fe2 C42 C46 -118.3(4) . . . . ? C26 Fe2 C42 C46 -173.8(4) . . . . ? C24 Fe2 C42 C46 111.5(3) . . . . ? C28 Fe2 C42 C46 70.8(3) . . . . ? C45 Fe2 C42 C46 -38.4(3) . . . . ? C25 Fe2 C42 C46 154.3(3) . . . . ? C44 Fe2 C42 C46 -81.0(3) . . . . ? C27 Fe2 C42 C46 42.9(8) . . . . ? C46 Fe2 C42 C43 118.3(4) . . . . ? C26 Fe2 C42 C43 -55.5(5) . . . . ? C24 Fe2 C42 C43 -130.2(3) . . . . ? C28 Fe2 C42 C43 -170.9(3) . . . . ? C45 Fe2 C42 C43 79.9(3) . . . . ? C25 Fe2 C42 C43 -87.3(3) . . . . ? C44 Fe2 C42 C43 37.4(3) . . . . ? C27 Fe2 C42 C43 161.2(6) . . . . ? C46 C42 C43 C44 -0.3(6) . . . . ? Fe2 C42 C43 C44 -60.4(4) . . . . ? C46 C42 C43 Fe2 60.0(3) . . . . ? C42 Fe2 C43 C44 118.5(5) . . . . ? C46 Fe2 C43 C44 80.3(3) . . . . ? C26 Fe2 C43 C44 -86.3(4) . . . . ? C24 Fe2 C43 C44 -172.6(3) . . . . ? C28 Fe2 C43 C44 147.8(7) . . . . ? C45 Fe2 C43 C44 36.2(3) . . . . ? C25 Fe2 C43 C44 -129.4(3) . . . . ? C27 Fe2 C43 C44 -49.2(6) . . . . ? C46 Fe2 C43 C42 -38.2(3) . . . . ? C26 Fe2 C43 C42 155.2(3) . . . . ? C24 Fe2 C43 C42 68.9(4) . . . . ? C28 Fe2 C43 C42 29.3(9) . . . . ? C45 Fe2 C43 C42 -82.3(3) . . . . ? C25 Fe2 C43 C42 112.1(3) . . . . ? C44 Fe2 C43 C42 -118.5(5) . . . . ? C27 Fe2 C43 C42 -167.7(4) . . . . ? C42 C43 C44 C45 0.3(6) . . . . ? Fe2 C43 C44 C45 -59.1(4) . . . . ? C42 C43 C44 Fe2 59.4(3) . . . . ? C42 Fe2 C44 C45 82.1(4) . . . . ? C46 Fe2 C44 C45 37.7(4) . . . . ? C43 Fe2 C44 C45 120.7(5) . . . . ? C26 Fe2 C44 C45 -125.8(4) . . . . ? C24 Fe2 C44 C45 146.7(8) . . . . ? C28 Fe2 C44 C45 -41.6(6) . . . . ? C25 Fe2 C44 C45 -167.6(3) . . . . ? C27 Fe2 C44 C45 -81.8(4) . . . . ? C42 Fe2 C44 C43 -38.6(3) . . . . ? C46 Fe2 C44 C43 -83.0(4) . . . . ? C26 Fe2 C44 C43 113.5(3) . . . . ? C24 Fe2 C44 C43 26.0(10) . . . . ? C28 Fe2 C44 C43 -162.3(4) . . . . ? C45 Fe2 C44 C43 -120.7(5) . . . . ? C25 Fe2 C44 C43 71.7(4) . . . . ? C27 Fe2 C44 C43 157.5(3) . . . . ? C43 C44 C45 C46 -0.2(7) . . . . ? Fe2 C44 C45 C46 -59.0(4) . . . . ? C43 C44 C45 Fe2 58.8(4) . . . . ? C42 Fe2 C45 C44 -81.2(4) . . . . ? C46 Fe2 C45 C44 -119.8(5) . . . . ? C43 Fe2 C45 C44 -36.6(4) . . . . ? C26 Fe2 C45 C44 75.7(4) . . . . ? C24 Fe2 C45 C44 -164.9(4) . . . . ? C28 Fe2 C45 C44 159.6(3) . . . . ? C25 Fe2 C45 C44 44.2(11) . . . . ? C27 Fe2 C45 C44 116.2(4) . . . . ? C42 Fe2 C45 C46 38.6(3) . . . . ? C43 Fe2 C45 C46 83.2(4) . . . . ? C26 Fe2 C45 C46 -164.5(3) . . . . ? C24 Fe2 C45 C46 -45.1(6) . . . . ? C28 Fe2 C45 C46 -80.6(4) . . . . ? C25 Fe2 C45 C46 164.1(8) . . . . ? C44 Fe2 C45 C46 119.8(5) . . . . ? C27 Fe2 C45 C46 -123.9(3) . . . . ? C44 C45 C46 C42 0.0(6) . . . . ? Fe2 C45 C46 C42 -59.8(3) . . . . ? C44 C45 C46 Fe2 59.7(4) . . . . ? C43 C42 C46 C45 0.2(6) . . . . ? Fe2 C42 C46 C45 60.2(4) . . . . ? C43 C42 C46 Fe2 -60.0(3) . . . . ? C42 Fe2 C46 C45 -117.9(4) . . . . ? C43 Fe2 C46 C45 -79.4(4) . . . . ? C26 Fe2 C46 C45 52.0(8) . . . . ? C24 Fe2 C46 C45 157.5(3) . . . . ? C28 Fe2 C46 C45 115.3(3) . . . . ? C25 Fe2 C46 C45 -172.0(4) . . . . ? C44 Fe2 C46 C45 -36.5(3) . . . . ? C27 Fe2 C46 C45 76.1(4) . . . . ? C43 Fe2 C46 C42 38.4(3) . . . . ? C26 Fe2 C46 C42 169.9(6) . . . . ? C24 Fe2 C46 C42 -84.6(3) . . . . ? C28 Fe2 C46 C42 -126.9(3) . . . . ? C45 Fe2 C46 C42 117.9(4) . . . . ? C25 Fe2 C46 C42 -54.1(5) . . . . ? C44 Fe2 C46 C42 81.4(3) . . . . ? C27 Fe2 C46 C42 -166.0(3) . . . . ? O2S C2S O3S C4S 3.7(9) . . . . ? C1S C2S O3S C4S -177.8(5) . . . . ? C2S O3S C4S C5S -166.9(6) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.49 _refine_diff_density_min -0.44 _refine_diff_density_rms 0.07 #===END of CIF