# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Philippe Guionneau' _publ_contact_author_email GUIO@ICMCB-BORDEAUX.CNRS.FR _publ_section_title ; Crystallographic elucidation of purely structural, thermal and light-induced spin transitions in an iron(II) binuclear complex ; loop_ _publ_author_name 'Philippe Guionneau' 'D Fedaoui' 'Andres Goeta' 'Abdellah Kaiba' 'Jean-Francois Letard' 'N Rebbani' ; P.Rosa ; 'H J Shepherd' # Attachment '30KphaseIII.cif' data_2404_P-1 _database_code_depnum_ccdc_archive 'CCDC 740068' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C36 H26 Fe2 N16 S4, 2(C H4 O)' _chemical_formula_sum ' C38 H34 Fe2 N16 O2 S4' _chemical_formula_weight 986.75 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 Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.8910(7) _cell_length_b 17.3839(7) _cell_length_c 18.3423(8) _cell_angle_alpha 72.0480(10) _cell_angle_beta 90.0010(10) _cell_angle_gamma 62.7980(10) _cell_volume 4227.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 30(2) _cell_measurement_reflns_used 9753 _cell_measurement_theta_min 4.795 _cell_measurement_theta_max 55.655 _exptl_crystal_description Block _exptl_crystal_colour dark_red _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.550 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024 _exptl_absorpt_coefficient_mu 0.941 _exptl_absorpt_correction_type multi_scan _exptl_absorpt_correction_T_min 0.72 _exptl_absorpt_correction_T_max 0.79 _exptl_absorpt_process_details Sadabs_G.M.Sheldrick _exptl_special_details ; The data collection nominally covered over a hemisphere of reciprocal Space, by a combination of 3 sets of \w scans each set at different \f and/or 2\q angles and each scan (10s exposure) covering 0.3\% in \w. Crystal to detector distance 4.5 cm ; _diffrn_ambient_temperature 30(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 'Bruker SMART 1K CCD area detector' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 72991 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0350 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 28.29 _reflns_number_total 19179 _reflns_number_gt 17330 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT v6.45A (Bruker, 2003)' _computing_data_reduction 'SAINT v6.45A (Bruker, 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0298P)^2^+5.3165P] 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 19179 _refine_ls_number_parameters 1125 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0473 _refine_ls_R_factor_gt 0.0404 _refine_ls_wR_factor_ref 0.0922 _refine_ls_wR_factor_gt 0.0894 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.006 _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 -0.16104(5) 0.93310(4) 0.31234(5) 0.01266(14) Uani 1 1 d . . . Fe2 Fe -0.33909(6) 1.06959(4) -0.32613(5) 0.01332(14) Uani 1 1 d . . . S1A S -0.17886(9) 1.22350(7) 0.30403(6) 0.0165(2) Uani 1 1 d . . . S1B S -0.41771(9) 1.38479(7) -0.41123(6) 0.0157(2) Uani 1 1 d . . . S2A S -0.08308(9) 0.61063(7) 0.41923(6) 0.0156(2) Uani 1 1 d . . . S2B S -0.34058(9) 0.78837(7) -0.29828(6) 0.0173(2) Uani 1 1 d . . . N1A N -0.1062(3) 0.8782(2) 0.4347(2) 0.0122(7) Uani 1 1 d . . . N1B N -0.3918(3) 1.1222(2) -0.43845(19) 0.0103(7) Uani 1 1 d . . . N2A N -0.0023(3) 0.8635(2) 0.32279(18) 0.0129(7) Uani 1 1 d . . . N2B N -0.2190(3) 1.0429(2) -0.37385(18) 0.0131(7) Uani 1 1 d . . . N3A N -0.2873(3) 0.9663(2) 0.37091(18) 0.0112(7) Uani 1 1 d . . . N3B N -0.4829(3) 1.1215(2) -0.32458(19) 0.0151(7) Uani 1 1 d . . . N4A N -0.2054(2) 0.9677(2) 0.1887(2) 0.0174(7) Uani 1 1 d . . . N4B N -0.2932(2) 1.0308(2) -0.2124(2) 0.0179(7) Uani 1 1 d . . . N5A N -0.1712(3) 1.0629(2) 0.2941(2) 0.0196(7) Uani 1 1 d . . . N5B N -0.3587(3) 1.1961(2) -0.34000(19) 0.0134(7) Uani 1 1 d . . . N6A N -0.1464(3) 0.7980(2) 0.33401(19) 0.0119(7) Uani 1 1 d . . . N6B N -0.3246(3) 0.9471(3) -0.3135(2) 0.0228(8) Uani 1 1 d . . . N7A N 0.0646(3) 0.8392(2) 0.27691(18) 0.0127(7) Uani 1 1 d . . . H7AN H 0.0521 0.8583 0.2259 0.015 Uiso 1 1 calc R . . N7B N -0.1244(3) 1.0033(2) -0.3495(2) 0.0172(8) Uani 1 1 d . . . H7BN H -0.0964 0.9752 -0.3005 0.021 Uiso 1 1 calc R . . N8A N -0.3827(3) 1.0061(2) 0.35175(19) 0.0124(7) Uani 1 1 d . . . H8AN H -0.4143 1.0339 0.3038 0.015 Uiso 1 1 calc R . . N8B N -0.5430(3) 1.1333(2) -0.27191(19) 0.0169(7) Uani 1 1 d . . . H8BN H -0.5245 1.1113 -0.2212 0.020 Uiso 1 1 calc R . . C1A C -0.0343(3) 0.8022(3) 0.5913(2) 0.0122(8) Uani 1 1 d . . . H1A H -0.0099 0.7781 0.6453 0.018 Uiso 1 1 calc R . . C1B C -0.4674(3) 1.2104(3) -0.5935(2) 0.0148(8) Uani 1 1 d . . . H1B H -0.4930 1.2395 -0.6474 0.022 Uiso 1 1 calc R . . C2A C 0.0280(3) 0.7933(3) 0.5374(2) 0.0127(8) Uani 1 1 d . . . H2A H 0.0954 0.7620 0.5545 0.019 Uiso 1 1 calc R . . C2B C -0.3686(4) 1.1679(3) -0.5689(2) 0.0184(9) Uani 1 1 d . . . H2B H -0.3267 1.1687 -0.6057 0.028 Uiso 1 1 calc R . . C3A C -0.1332(3) 0.8471(3) 0.5653(2) 0.0138(8) Uani 1 1 d . . . H3A H -0.1768 0.8522 0.6012 0.021 Uiso 1 1 calc R . . C3B C -0.5288(3) 1.2103(3) -0.5391(2) 0.0159(9) Uani 1 1 d . . . H3B H -0.5961 1.2397 -0.5553 0.024 Uiso 1 1 calc R . . C4A C -0.0088(3) 0.8304(3) 0.4587(2) 0.0109(8) Uani 1 1 d . . . C4B C -0.3325(3) 1.1243(3) -0.4897(2) 0.0107(8) Uani 1 1 d . . . C5A C -0.1667(3) 0.8844(3) 0.4852(2) 0.0100(7) Uani 1 1 d . . . C5B C -0.4893(3) 1.1664(3) -0.4606(2) 0.0123(8) Uani 1 1 d . . . C6A C 0.0453(3) 0.8211(3) 0.3953(2) 0.0091(7) Uani 1 1 d . . . C6B C -0.2321(3) 1.0778(3) -0.4519(2) 0.0122(8) Uani 1 1 d . . . C7A C -0.2689(3) 0.9332(2) 0.4487(2) 0.0110(8) Uani 1 1 d . . . C8A C 0.1454(3) 0.7667(2) 0.3970(2) 0.0117(8) Uani 1 1 d . . . H8A H 0.1949 0.7292 0.4410 0.018 Uiso 1 1 calc R . . C8B C -0.1467(4) 1.0614(3) -0.4790(3) 0.0203(9) Uani 1 1 d . . . H8B H -0.1368 1.0788 -0.5313 0.030 Uiso 1 1 calc R . . C9A C -0.3508(3) 0.9510(3) 0.4809(2) 0.0135(8) Uani 1 1 d . . . H9A H -0.3564 0.9354 0.5344 0.020 Uiso 1 1 calc R . . C9B C -0.6375(3) 1.2062(3) -0.3873(3) 0.0186(9) Uani 1 1 d . . . H9B H -0.6917 1.2405 -0.4276 0.028 Uiso 1 1 calc R . . C10A C 0.1532(3) 0.7815(3) 0.3196(2) 0.0150(8) Uani 1 1 d . . . H10A H 0.2110 0.7556 0.2997 0.023 Uiso 1 1 calc R . . C10B C -0.0778(3) 1.0128(3) -0.4108(3) 0.0189(9) Uani 1 1 d . . . H10B H -0.0106 0.9905 -0.4082 0.028 Uiso 1 1 calc R . . C11A C -0.4238(3) 0.9976(3) 0.4165(2) 0.0132(8) Uani 1 1 d . . . H11A H -0.4904 1.0193 0.4178 0.020 Uiso 1 1 calc R . . C11B C -0.6357(3) 1.1838(3) -0.3080(2) 0.0200(9) Uani 1 1 d . . . H11B H -0.6903 1.2011 -0.2829 0.030 Uiso 1 1 calc R . . C12A C -0.2022(3) 1.0374(3) 0.1323(2) 0.0192(8) Uani 1 1 d . . . H12A H -0.1887 1.0789 0.1472 0.029 Uiso 1 1 calc R . . C12B C -0.2424(3) 1.0644(3) -0.1867(2) 0.0212(8) Uani 1 1 d . . . H12B H -0.2186 1.0977 -0.2239 0.032 Uiso 1 1 calc R . . C13A C -0.2282(3) 0.9127(3) 0.1644(2) 0.0200(8) Uani 1 1 d . . . H13A H -0.2316 0.8634 0.2027 0.030 Uiso 1 1 calc R . . C13B C -0.3198(3) 0.9775(3) -0.1574(2) 0.0172(8) Uani 1 1 d . . . H13B H -0.3511 0.9486 -0.1733 0.026 Uiso 1 1 calc R . . C14A C -0.2177(3) 1.0512(3) 0.0540(2) 0.0189(8) Uani 1 1 d . . . H14A H -0.2131 1.1004 0.0166 0.028 Uiso 1 1 calc R . . C14B C -0.2229(3) 1.0535(3) -0.1103(2) 0.0204(8) Uani 1 1 d . . . H14B H -0.1875 1.0797 -0.0959 0.031 Uiso 1 1 calc R . . C15A C -0.2468(3) 0.9235(3) 0.0876(2) 0.0238(9) Uani 1 1 d . . . H15A H -0.2642 0.8835 0.0741 0.036 Uiso 1 1 calc R . . C15B C -0.3034(3) 0.9633(3) -0.0783(2) 0.0172(8) Uani 1 1 d . . . H15B H -0.3245 0.9265 -0.0419 0.026 Uiso 1 1 calc R . . C16A C -0.2400(3) 0.9936(2) 0.0297(2) 0.0155(8) Uani 1 1 d . . . C16B C -0.2562(3) 1.0031(3) -0.0531(2) 0.0164(8) Uani 1 1 d . . . C17A C -0.1741(3) 1.1294(3) 0.2989(2) 0.0154(8) Uani 1 1 d . . . C17B C -0.3841(3) 1.2739(3) -0.3708(2) 0.0119(8) Uani 1 1 d . . . C18A C -0.1197(3) 0.7209(3) 0.3710(2) 0.0133(8) Uani 1 1 d . . . C18B C -0.3299(3) 0.8806(3) -0.3058(2) 0.0188(9) Uani 1 1 d . . . Fe3 Fe 0.27456(4) 0.56999(4) -0.82947(4) 0.01190(13) Uani 1 1 d . . . Fe4 Fe 0.23294(4) 0.43556(4) -0.19141(4) 0.01123(13) Uani 1 1 d . . . S1C S 0.54336(9) 0.27645(9) -0.80023(6) 0.0227(3) Uani 1 1 d . . . S1D S 0.46305(8) 0.10975(7) -0.08238(6) 0.0148(2) Uani 1 1 d . . . S2C S 0.02728(8) 0.88190(7) -0.91267(6) 0.0145(2) Uani 1 1 d . . . S2D S -0.05497(9) 0.71369(8) -0.20010(6) 0.0195(2) Uani 1 1 d . . . N1C N 0.2723(3) 0.6242(2) -0.94176(19) 0.0113(7) Uani 1 1 d . . . N1D N 0.2311(3) 0.3806(2) -0.06927(18) 0.0116(7) Uani 1 1 d . . . N2C N 0.1830(3) 0.5390(2) -0.8770(2) 0.0187(8) Uani 1 1 d . . . N2D N 0.1345(3) 0.3768(2) -0.18311(18) 0.0123(7) Uani 1 1 d . . . N3C N 0.3601(3) 0.6290(2) -0.82884(18) 0.0124(7) Uani 1 1 d . . . N3D N 0.3314(3) 0.4629(2) -0.13195(19) 0.0135(7) Uani 1 1 d . . . N4C N 0.2722(2) 0.5258(2) -0.7139(2) 0.0179(7) Uani 1 1 d . . . N4D N 0.2455(2) 0.4673(2) -0.31462(17) 0.0152(7) Uani 1 1 d . . . N5C N 0.3850(3) 0.4491(2) -0.81784(18) 0.0168(7) Uani 1 1 d . . . N5D N 0.3447(3) 0.2973(3) -0.1688(2) 0.0186(8) Uani 1 1 d . . . N6C N 0.1646(3) 0.6947(2) -0.84373(19) 0.0141(7) Uani 1 1 d . . . N6D N 0.1167(2) 0.5673(2) -0.21040(18) 0.0142(7) Uani 1 1 d . . . N7C N 0.1281(3) 0.4975(3) -0.8546(2) 0.0250(9) Uani 1 1 d . . . H7CN H 0.1268 0.4697 -0.8059 0.030 Uiso 1 1 calc R . . N7D N 0.0874(3) 0.3562(2) -0.2283(2) 0.0164(7) Uani 1 1 d . . . H7DN H 0.0808 0.3755 -0.2794 0.020 Uiso 1 1 calc R . . N8C N 0.4016(3) 0.6488(3) -0.7784(2) 0.0187(8) Uani 1 1 d . . . H8CN H 0.4065 0.6267 -0.7276 0.022 Uiso 1 1 calc R . . N8D N 0.3915(3) 0.4999(2) -0.1476(2) 0.0131(7) Uani 1 1 d . . . H8DN H 0.3961 0.5286 -0.1949 0.016 Uiso 1 1 calc R . . C1C C 0.2667(3) 0.7023(3) -1.0987(2) 0.0162(9) Uani 1 1 d . . . H1C H 0.2674 0.7268 -1.1526 0.019 Uiso 1 1 calc R . . C1D C 0.2453(3) 0.2941(3) 0.0873(2) 0.0153(9) Uani 1 1 d . . . H1D H 0.2488 0.2653 0.1413 0.023 Uiso 1 1 calc R . . C2C C 0.2114(3) 0.6587(3) -1.0741(2) 0.0122(8) Uani 1 1 d . . . H2C H 0.1713 0.6561 -1.1106 0.018 Uiso 1 1 calc R . . C2D C 0.1846(3) 0.2931(3) 0.0337(2) 0.0130(8) Uani 1 1 d . . . H2D H 0.1466 0.2637 0.0500 0.020 Uiso 1 1 calc R . . C3C C 0.3209(3) 0.7100(3) -1.0443(2) 0.0123(8) Uani 1 1 d . . . H3C H 0.3570 0.7415 -1.0602 0.018 Uiso 1 1 calc R . . C3D C 0.3011(3) 0.3367(3) 0.0629(2) 0.0116(8) Uani 1 1 d . . . H3D H 0.3445 0.3359 0.0992 0.017 Uiso 1 1 calc R . . C4C C 0.2166(3) 0.6195(3) -0.9953(2) 0.0106(8) Uani 1 1 d . . . C4D C 0.1813(3) 0.3366(3) -0.0446(2) 0.0118(8) Uani 1 1 d . . . C5C C 0.3205(3) 0.6702(3) -0.9658(2) 0.0116(8) Uani 1 1 d . . . C5D C 0.2910(3) 0.3803(3) -0.0162(2) 0.0138(8) Uani 1 1 d . . . C6C C 0.1645(3) 0.5723(3) -0.9558(2) 0.0135(8) Uani 1 1 d . . . C6D C 0.1264(3) 0.3341(3) -0.1092(2) 0.0152(9) Uani 1 1 d . . . C7C C 0.3689(3) 0.6763(3) -0.9003(2) 0.0149(8) Uani 1 1 d . . . C7D C 0.3459(3) 0.4263(3) -0.0529(2) 0.0135(8) Uani 1 1 d . . . C8C C 0.0947(3) 0.5518(3) -0.9814(3) 0.0198(9) Uani 1 1 d . . . H8C H 0.0671 0.5679 -1.0334 0.030 Uiso 1 1 calc R . . C8D C 0.0740(3) 0.2894(3) -0.1103(2) 0.0171(8) Uani 1 1 d . . . H8D H 0.0570 0.2561 -0.0669 0.026 Uiso 1 1 calc R . . C9C C 0.4171(3) 0.7236(3) -0.8933(3) 0.0210(9) Uani 1 1 d . . . H9C H 0.4344 0.7601 -0.9341 0.031 Uiso 1 1 calc R . . C9D C 0.4173(3) 0.4407(3) -0.0212(2) 0.0104(8) Uani 1 1 d . . . H9D H 0.4421 0.4213 0.0322 0.016 Uiso 1 1 calc R . . C10C C 0.0767(4) 0.5041(3) -0.9150(3) 0.0278(11) Uani 1 1 d . . . H10C H 0.0340 0.4793 -0.9125 0.042 Uiso 1 1 calc R . . C10D C 0.0515(3) 0.3029(3) -0.1869(2) 0.0192(9) Uani 1 1 d . . . H10D H 0.0172 0.2791 -0.2070 0.029 Uiso 1 1 calc R . . C11C C 0.4346(3) 0.7065(3) -0.8154(3) 0.0220(10) Uani 1 1 d . . . H11C H 0.4648 0.7311 -0.7917 0.033 Uiso 1 1 calc R . . C11D C 0.4427(3) 0.4882(3) -0.0836(2) 0.0148(8) Uani 1 1 d . . . H11D H 0.4882 0.5090 -0.0817 0.022 Uiso 1 1 calc R . . C12C C 0.1877(3) 0.5562(3) -0.6885(2) 0.0191(8) Uani 1 1 d . . . H12C H 0.1305 0.5883 -0.7256 0.029 Uiso 1 1 calc R . . C12D C 0.1735(3) 0.5352(2) -0.3722(2) 0.0140(7) Uani 1 1 d . . . H12D H 0.1174 0.5766 -0.3583 0.021 Uiso 1 1 calc R . . C13C C 0.3525(3) 0.4768(2) -0.6597(2) 0.0181(8) Uani 1 1 d . . . H13C H 0.4130 0.4526 -0.6762 0.027 Uiso 1 1 calc R . . C13D C 0.3244(3) 0.4098(2) -0.3370(2) 0.0184(8) Uani 1 1 d . . . H13D H 0.3768 0.3615 -0.2979 0.028 Uiso 1 1 calc R . . C14C C 0.1795(2) 0.5433(2) -0.6111(2) 0.0155(7) Uani 1 1 d . . . H14C H 0.1180 0.5660 -0.5960 0.023 Uiso 1 1 calc R . . C14D C 0.1763(3) 0.5483(2) -0.4504(2) 0.0137(7) Uani 1 1 d . . . H14D H 0.1237 0.5980 -0.4886 0.021 Uiso 1 1 calc R . . C15C C 0.3506(3) 0.4605(2) -0.5818(2) 0.0154(8) Uani 1 1 d . . . H15C H 0.4088 0.4250 -0.5457 0.023 Uiso 1 1 calc R . . C15D C 0.3322(3) 0.4182(2) -0.4137(2) 0.0164(7) Uani 1 1 d . . . H15D H 0.3890 0.3760 -0.4261 0.025 Uiso 1 1 calc R . . C16C C 0.2622(3) 0.4965(3) -0.5553(2) 0.0150(8) Uani 1 1 d . . . C16D C 0.2573(3) 0.4879(2) -0.4726(2) 0.0129(7) Uani 1 1 d . . . C17C C 0.4498(4) 0.3780(3) -0.8101(2) 0.0193(9) Uani 1 1 d . . . C17D C 0.3934(3) 0.2195(3) -0.1326(2) 0.0111(8) Uani 1 1 d . . . C18C C 0.1084(3) 0.7724(3) -0.8725(2) 0.0135(8) Uani 1 1 d . . . C18D C 0.0464(3) 0.6291(3) -0.2064(2) 0.0143(8) Uani 1 1 d . . . O1M O 0.5036(2) 0.09626(17) -0.79761(14) 0.0207(6) Uani 1 1 d . . . H1O H 0.4785 0.1481 -0.7924 0.031 Uiso 1 1 calc R . . C1M C 0.5267(3) 0.1054(3) -0.8741(2) 0.0250(9) Uani 1 1 d . . . H13M H 0.5710 0.1309 -0.8823 0.038 Uiso 1 1 calc R . . H11M H 0.4678 0.1469 -0.9125 0.038 Uiso 1 1 calc R . . H12M H 0.5569 0.0447 -0.8799 0.038 Uiso 1 1 calc R . . O2M O -0.0393(3) 0.8940(2) -0.19921(17) 0.0460(11) Uani 1 1 d . . . H2O H -0.0113 0.8423 -0.2046 0.069 Uiso 1 1 calc R . . C2M C 0.0028(4) 0.8893(3) -0.1321(3) 0.0518(17) Uani 1 1 d . . . H22M H -0.0268 0.8687 -0.0888 0.078 Uiso 1 1 calc R . . H23M H -0.0061 0.9504 -0.1369 0.078 Uiso 1 1 calc R . . H21M H 0.0715 0.8455 -0.1223 0.078 Uiso 1 1 calc R . . O3M O 0.3999(2) 0.60256(19) -0.29974(15) 0.0224(6) Uani 1 1 d . . . H3O H 0.3553 0.6070 -0.2739 0.034 Uiso 1 1 calc R . . C3M C 0.3730(3) 0.6047(3) -0.3742(2) 0.0187(8) Uani 1 1 d . . . H33M H 0.3832 0.6507 -0.4142 0.028 Uiso 1 1 calc R . . H31M H 0.3051 0.6209 -0.3816 0.028 Uiso 1 1 calc R . . H32M H 0.4122 0.5438 -0.3784 0.028 Uiso 1 1 calc R . . O4M O -0.1579(2) 0.60496(17) -0.30017(15) 0.0218(6) Uani 1 1 d . . . H4O H -0.1979 0.6588 -0.3034 0.033 Uiso 1 1 calc R . . C4M C -0.0982(3) 0.6087(2) -0.3574(2) 0.0193(8) Uani 1 1 d . . . H43M H -0.0563 0.6313 -0.3438 0.029 Uiso 1 1 calc R . . H41M H -0.1382 0.6504 -0.4082 0.029 Uiso 1 1 calc R . . H42M H -0.0589 0.5468 -0.3596 0.029 Uiso 1 1 calc R . . C7B C -0.5381(3) 1.1651(2) -0.3942(2) 0.0101(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0108(3) 0.0094(3) 0.0175(3) -0.0051(2) 0.0035(2) -0.0044(2) Fe2 0.0144(3) 0.0145(3) 0.0163(3) -0.0085(2) 0.0069(2) -0.0091(2) S1A 0.0194(5) 0.0150(4) 0.0168(4) -0.0065(4) 0.0005(4) -0.0091(4) S1B 0.0183(5) 0.0109(4) 0.0186(4) -0.0056(4) 0.0049(4) -0.0071(4) S2A 0.0164(5) 0.0117(4) 0.0187(4) -0.0044(4) 0.0050(4) -0.0074(4) S2B 0.0161(5) 0.0172(5) 0.0184(4) -0.0089(4) 0.0014(4) -0.0061(4) N1A 0.0094(17) 0.0093(16) 0.0201(16) -0.0086(13) 0.0034(14) -0.0040(14) N1B 0.0107(17) 0.0068(15) 0.0143(15) -0.0058(13) 0.0026(13) -0.0036(13) N2A 0.0118(16) 0.0088(14) 0.0156(14) -0.0041(12) 0.0024(12) -0.0031(13) N2B 0.0156(17) 0.0131(15) 0.0115(14) -0.0003(12) 0.0010(13) -0.0100(14) N3A 0.0118(16) 0.0113(15) 0.0112(14) -0.0023(12) 0.0047(12) -0.0072(13) N3B 0.0201(19) 0.0107(15) 0.0138(14) -0.0051(12) 0.0079(13) -0.0064(14) N4A 0.0108(15) 0.0145(15) 0.0247(17) -0.0056(13) -0.0009(13) -0.0051(13) N4B 0.0124(15) 0.0148(15) 0.0289(18) -0.0103(14) 0.0107(14) -0.0068(13) N5A 0.0171(16) 0.0155(16) 0.0218(17) -0.0045(13) 0.0027(13) -0.0054(13) N5B 0.0127(17) 0.0093(16) 0.0175(15) -0.0045(13) 0.0050(13) -0.0049(13) N6A 0.0125(16) 0.0079(15) 0.0155(15) -0.0048(13) 0.0015(12) -0.0046(13) N6B 0.0209(18) 0.036(2) 0.0231(18) -0.0169(16) 0.0077(14) -0.0182(16) N7A 0.0168(17) 0.0127(14) 0.0117(14) -0.0074(12) 0.0053(12) -0.0075(13) N7B 0.0182(19) 0.0095(15) 0.0190(16) -0.0024(13) -0.0001(14) -0.0044(14) N8A 0.0099(16) 0.0123(15) 0.0138(14) -0.0030(13) 0.0025(12) -0.0055(13) N8B 0.0235(18) 0.0182(16) 0.0139(14) -0.0084(13) 0.0079(13) -0.0122(14) C1A 0.0142(19) 0.0111(17) 0.0104(16) -0.0035(14) 0.0002(14) -0.0056(15) C1B 0.018(2) 0.0160(19) 0.0093(16) -0.0056(14) 0.0014(15) -0.0070(16) C2A 0.011(2) 0.0105(18) 0.0167(17) -0.0047(15) 0.0031(15) -0.0056(16) C2B 0.021(2) 0.021(2) 0.0179(19) -0.0095(17) 0.0054(16) -0.0115(18) C3A 0.017(2) 0.0124(17) 0.0172(18) -0.0056(14) 0.0055(15) -0.0114(16) C3B 0.014(2) 0.0156(19) 0.0168(18) -0.0074(16) 0.0053(16) -0.0048(17) C4A 0.0093(19) 0.0065(16) 0.0168(18) -0.0061(14) 0.0039(15) -0.0024(15) C4B 0.014(2) 0.0072(16) 0.0132(16) -0.0077(14) 0.0035(14) -0.0038(15) C5A 0.0086(18) 0.0064(16) 0.0145(17) -0.0055(14) 0.0040(14) -0.0022(15) C5B 0.0109(19) 0.0084(17) 0.0174(18) -0.0070(15) 0.0037(15) -0.0029(15) C6A 0.0106(19) 0.0096(16) 0.0117(15) -0.0048(13) 0.0044(14) -0.0079(15) C6B 0.014(2) 0.0059(16) 0.0151(17) -0.0010(14) 0.0018(15) -0.0051(16) C7A 0.0105(19) 0.0056(16) 0.0107(16) -0.0011(13) -0.0010(14) 0.0000(15) C8A 0.0058(17) 0.0054(15) 0.0174(17) -0.0021(13) 0.0020(13) 0.0014(13) C8B 0.022(2) 0.018(2) 0.025(2) -0.0098(17) 0.0070(17) -0.0104(18) C9A 0.016(2) 0.0174(18) 0.0153(17) -0.0089(15) 0.0033(15) -0.0129(16) C9B 0.0115(19) 0.023(2) 0.031(2) -0.0182(17) 0.0090(16) -0.0104(17) C10A 0.0071(17) 0.0150(17) 0.0233(18) -0.0096(15) 0.0058(14) -0.0038(14) C10B 0.0065(18) 0.0102(17) 0.038(2) -0.0111(17) 0.0011(16) -0.0006(15) C11A 0.0054(17) 0.0107(17) 0.0196(18) -0.0050(15) 0.0017(14) -0.0009(14) C11B 0.026(2) 0.0209(19) 0.031(2) -0.0183(17) 0.0202(18) -0.0193(18) C12A 0.018(2) 0.0174(18) 0.028(2) -0.0118(17) 0.0066(16) -0.0107(16) C12B 0.0187(19) 0.0227(19) 0.027(2) -0.0076(16) 0.0056(16) -0.0144(17) C13A 0.0183(19) 0.0170(18) 0.0206(18) 0.0013(15) -0.0045(15) -0.0101(16) C13B 0.0157(18) 0.0146(17) 0.025(2) -0.0098(15) 0.0058(15) -0.0082(15) C14A 0.024(2) 0.0150(18) 0.021(2) -0.0065(16) 0.0075(16) -0.0123(17) C14B 0.0187(19) 0.027(2) 0.0225(19) -0.0096(16) 0.0020(15) -0.0154(17) C15A 0.024(2) 0.026(2) 0.026(2) -0.0049(17) -0.0026(16) -0.0178(18) C15B 0.019(2) 0.0131(17) 0.024(2) -0.0084(16) 0.0091(16) -0.0093(15) C16A 0.0062(16) 0.0111(16) 0.021(2) -0.0023(14) 0.0011(13) 0.0006(13) C16B 0.0096(17) 0.0096(16) 0.0245(19) -0.0047(15) -0.0006(15) -0.0010(14) C17A 0.0070(18) 0.020(2) 0.0149(17) -0.0042(16) 0.0018(14) -0.0037(16) C17B 0.0093(19) 0.016(2) 0.0131(17) -0.0071(15) 0.0057(15) -0.0071(16) C18A 0.010(2) 0.019(2) 0.0146(17) -0.0084(16) 0.0070(15) -0.0083(17) C18B 0.0047(18) 0.030(2) 0.0142(17) -0.0087(17) 0.0008(14) -0.0019(17) Fe3 0.0105(3) 0.0168(3) 0.0130(3) -0.0090(2) 0.0039(2) -0.0078(2) Fe4 0.0107(3) 0.0078(2) 0.0133(3) -0.0031(2) -0.0008(2) -0.0033(2) S1C 0.0280(6) 0.0289(6) 0.0179(5) -0.0102(4) 0.0102(4) -0.0177(5) S1D 0.0144(5) 0.0099(4) 0.0161(4) -0.0035(4) 0.0018(4) -0.0032(4) S2C 0.0149(5) 0.0085(4) 0.0159(4) -0.0028(3) 0.0008(4) -0.0032(4) S2D 0.0179(5) 0.0171(5) 0.0219(5) -0.0090(4) 0.0089(4) -0.0056(4) N1C 0.0100(17) 0.0097(16) 0.0117(14) -0.0040(13) 0.0015(13) -0.0027(14) N1D 0.0104(17) 0.0106(15) 0.0130(15) -0.0054(13) 0.0012(13) -0.0036(14) N2C 0.0172(19) 0.0099(15) 0.0252(17) -0.0040(13) 0.0094(15) -0.0049(15) N2D 0.0080(16) 0.0132(15) 0.0154(15) -0.0068(12) 0.0022(12) -0.0039(13) N3C 0.0098(16) 0.0167(15) 0.0144(14) -0.0124(13) 0.0037(12) -0.0050(13) N3D 0.0137(17) 0.0101(14) 0.0208(16) -0.0090(12) 0.0092(13) -0.0068(14) N4C 0.0102(15) 0.0235(16) 0.0327(18) -0.0222(15) 0.0095(13) -0.0104(13) N4D 0.0187(17) 0.0133(15) 0.0133(15) -0.0010(12) 0.0013(12) -0.0097(13) N5C 0.0195(17) 0.0244(18) 0.0144(15) -0.0090(14) 0.0033(13) -0.0154(15) N5D 0.0210(19) 0.0218(19) 0.0189(16) -0.0088(15) 0.0024(14) -0.0139(16) N6C 0.0093(16) 0.0164(17) 0.0177(15) -0.0070(13) 0.0047(13) -0.0063(14) N6D 0.0124(15) 0.0108(14) 0.0168(15) -0.0039(12) -0.0021(12) -0.0040(12) N7C 0.021(2) 0.0141(17) 0.034(2) -0.0019(16) 0.0133(17) -0.0075(16) N7D 0.0150(17) 0.0210(16) 0.0179(15) -0.0086(13) 0.0023(13) -0.0112(14) N8C 0.0150(17) 0.0247(17) 0.0157(15) -0.0104(13) -0.0017(13) -0.0068(14) N8D 0.0101(15) 0.0130(15) 0.0190(15) -0.0044(13) 0.0059(12) -0.0085(13) C1C 0.018(2) 0.0144(18) 0.0147(18) -0.0058(15) 0.0021(15) -0.0060(16) C1D 0.0093(18) 0.0149(19) 0.0188(18) -0.0062(15) 0.0035(15) -0.0032(15) C2C 0.0154(19) 0.0110(16) 0.0113(16) -0.0037(13) -0.0005(14) -0.0072(15) C2D 0.0094(19) 0.0113(18) 0.0188(18) -0.0069(15) 0.0087(15) -0.0043(16) C3C 0.012(2) 0.0100(18) 0.0123(17) -0.0037(14) 0.0048(15) -0.0035(16) C3D 0.0087(18) 0.0121(16) 0.0189(18) -0.0094(14) 0.0016(14) -0.0064(15) C4C 0.0076(18) 0.0094(16) 0.0139(16) -0.0055(14) 0.0020(13) -0.0024(15) C4D 0.0069(18) 0.0099(18) 0.0175(18) -0.0060(15) 0.0038(15) -0.0025(15) C5C 0.0084(19) 0.0151(19) 0.0115(17) -0.0071(15) 0.0016(14) -0.0042(16) C5D 0.0079(18) 0.0106(17) 0.0219(19) -0.0067(15) 0.0010(15) -0.0029(15) C6C 0.0092(19) 0.0128(17) 0.0202(18) -0.0102(15) 0.0038(15) -0.0038(15) C6D 0.015(2) 0.0163(19) 0.0177(18) -0.0095(16) 0.0064(16) -0.0075(16) C7C 0.014(2) 0.0145(18) 0.0150(17) -0.0055(15) 0.0072(16) -0.0053(16) C7D 0.0117(19) 0.0116(17) 0.0197(18) -0.0108(15) 0.0045(16) -0.0041(16) C8C 0.019(2) 0.0123(18) 0.032(2) -0.0114(17) -0.0019(17) -0.0084(17) C8D 0.019(2) 0.019(2) 0.0182(18) -0.0085(16) 0.0073(16) -0.0121(17) C9C 0.0129(19) 0.030(2) 0.029(2) -0.0179(18) 0.0133(16) -0.0121(17) C9D 0.0081(18) 0.0091(17) 0.0174(17) -0.0071(14) 0.0024(14) -0.0054(14) C10C 0.018(2) 0.018(2) 0.052(3) -0.018(2) 0.017(2) -0.0094(18) C10D 0.018(2) 0.025(2) 0.0217(19) -0.0083(16) 0.0049(15) -0.0150(17) C11C 0.014(2) 0.028(2) 0.030(2) -0.0184(18) 0.0070(16) -0.0100(17) C11D 0.0119(19) 0.0181(19) 0.0164(17) -0.0105(15) 0.0018(14) -0.0060(16) C12C 0.0189(19) 0.0267(19) 0.0269(19) -0.0242(16) 0.0096(15) -0.0138(16) C12D 0.0138(18) 0.0083(15) 0.0150(17) -0.0008(13) 0.0022(14) -0.0034(14) C13C 0.0143(18) 0.0179(18) 0.033(2) -0.0189(17) 0.0102(16) -0.0104(15) C13D 0.0118(17) 0.0145(17) 0.0247(19) -0.0046(15) 0.0015(14) -0.0042(14) C14C 0.0112(16) 0.0135(16) 0.0295(19) -0.0163(15) 0.0073(14) -0.0066(13) C14D 0.0176(19) 0.0088(15) 0.0141(17) -0.0020(13) 0.0026(14) -0.0071(14) C15C 0.0106(17) 0.0100(16) 0.030(2) -0.0095(15) 0.0076(15) -0.0064(14) C15D 0.0146(17) 0.0160(17) 0.0219(17) -0.0089(14) 0.0080(14) -0.0086(14) C16C 0.023(2) 0.0157(17) 0.0163(17) -0.0079(14) 0.0051(15) -0.0161(16) C16D 0.0111(17) 0.0106(16) 0.0199(18) -0.0060(14) 0.0054(13) -0.0071(14) C17C 0.029(3) 0.036(3) 0.0119(17) -0.0154(17) 0.0090(17) -0.027(2) C17D 0.013(2) 0.0129(19) 0.0117(16) -0.0077(15) 0.0053(15) -0.0079(16) C18C 0.014(2) 0.019(2) 0.0153(18) -0.0097(16) 0.0072(16) -0.0121(18) C18D 0.017(2) 0.0136(18) 0.0132(17) -0.0047(15) 0.0026(15) -0.0078(17) O1M 0.0226(15) 0.0180(12) 0.0184(12) -0.0085(10) 0.0043(11) -0.0059(12) C1M 0.026(2) 0.025(2) 0.025(2) -0.0115(17) 0.0061(17) -0.0110(18) O2M 0.085(3) 0.0148(14) 0.0254(16) -0.0098(13) -0.0057(17) -0.0121(17) C2M 0.043(3) 0.021(2) 0.077(4) -0.020(2) -0.029(3) -0.002(2) O3M 0.0296(17) 0.0229(14) 0.0172(13) -0.0074(11) 0.0039(12) -0.0145(13) C3M 0.025(2) 0.0130(17) 0.0163(17) -0.0064(14) 0.0028(15) -0.0067(16) O4M 0.0195(14) 0.0117(12) 0.0334(14) -0.0089(11) 0.0126(12) -0.0061(11) C4M 0.0149(19) 0.0151(17) 0.030(2) -0.0094(15) 0.0120(15) -0.0077(15) C7B 0.0104(19) 0.0083(16) 0.0134(16) -0.0038(14) 0.0038(14) -0.0059(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N5A 2.105(4) . ? Fe1 N1A 2.151(3) . ? Fe1 N6A 2.157(3) . ? Fe1 N4A 2.185(3) . ? Fe1 N3A 2.199(4) . ? Fe1 N2A 2.220(4) . ? Fe2 N6B 1.972(4) . ? Fe2 N1B 1.980(3) . ? Fe2 N4B 2.005(3) . ? Fe2 N5B 2.006(3) . ? Fe2 N2B 2.015(4) . ? Fe2 N3B 2.042(4) . ? S1A C17A 1.635(5) . ? S1B C17B 1.651(4) . ? S2A C18A 1.652(4) . ? S2B C18B 1.651(5) . ? N1A C5A 1.328(5) . ? N1A C4A 1.370(6) . ? N1B C4B 1.335(5) . ? N1B C5B 1.369(6) . ? N2A C6A 1.331(5) . ? N2A N7A 1.351(5) . ? N2B N7B 1.342(5) . ? N2B C6B 1.346(5) . ? N3A N8A 1.339(5) . ? N3A C7A 1.339(5) . ? N3B C7B 1.330(5) . ? N3B N8B 1.353(5) . ? N4A C12A 1.350(5) . ? N4A C13A 1.351(5) . ? N4B C12B 1.347(5) . ? N4B C13B 1.356(5) . ? N5A C17A 1.166(6) . ? N5B C17B 1.159(5) . ? N6A C18A 1.165(5) . ? N6B C18B 1.163(6) . ? N7A C10A 1.352(5) . ? N7A H7AN 0.8800 . ? N7B C10B 1.356(6) . ? N7B H7BN 0.8800 . ? N8A C11A 1.356(5) . ? N8A H8AN 0.8800 . ? N8B C11B 1.355(6) . ? N8B H8BN 0.8800 . ? C1A C2A 1.391(6) . ? C1A C3A 1.399(6) . ? C1A H1A 0.9500 . ? C1B C3B 1.395(6) . ? C1B C2B 1.395(7) . ? C1B H1B 0.9500 . ? C2A C4A 1.388(5) . ? C2A H2A 0.9500 . ? C2B C4B 1.392(5) . ? C2B H2B 0.9500 . ? C3A C5A 1.399(5) . ? C3A H3A 0.9500 . ? C3B C5B 1.390(5) . ? C3B H3B 0.9500 . ? C4A C6A 1.450(5) . ? C4B C6B 1.468(6) . ? C5A C7A 1.480(6) . ? C5B C7B 1.445(6) . ? C6A C8A 1.426(6) . ? C6B C8B 1.379(7) . ? C7A C9A 1.372(6) . ? C8A C10A 1.380(5) . ? C8A H8A 0.9500 . ? C8B C10B 1.407(6) . ? C8B H8B 0.9500 . ? C9A C11A 1.397(6) . ? C9A H9A 0.9500 . ? C9B C11B 1.382(6) . ? C9B C7B 1.429(6) . ? C9B H9B 0.9500 . ? C10A H10A 0.9500 . ? C10B H10B 0.9500 . ? C11A H11A 0.9500 . ? C11B H11B 0.9500 . ? C12A C14A 1.385(6) . ? C12A H12A 0.9500 . ? C12B C14B 1.371(6) . ? C12B H12B 0.9500 . ? C13A C15A 1.376(5) . ? C13A H13A 0.9500 . ? C13B C15B 1.397(5) . ? C13B H13B 0.9500 . ? C14A C16A 1.388(5) . ? C14A H14A 0.9500 . ? C14B C16B 1.416(5) . ? C14B H14B 0.9500 . ? C15A C16A 1.396(5) . ? C15A H15A 0.9500 . ? C15B C16B 1.388(5) . ? C15B H15B 0.9500 . ? C16A C16B 1.486(5) . ? Fe3 N5C 1.973(4) . ? Fe3 N1C 1.976(3) . ? Fe3 N6C 2.003(4) . ? Fe3 N4C 2.027(3) . ? Fe3 N2C 2.043(4) . ? Fe3 N3C 2.045(4) . ? Fe4 N6D 2.102(3) . ? Fe4 N5D 2.141(4) . ? Fe4 N1D 2.154(3) . ? Fe4 N4D 2.187(3) . ? Fe4 N3D 2.205(4) . ? Fe4 N2D 2.209(4) . ? S1C C17C 1.662(5) . ? S1D C17D 1.643(4) . ? S2C C18C 1.649(4) . ? S2D C18D 1.646(4) . ? N1C C5C 1.329(6) . ? N1C C4C 1.367(5) . ? N1D C4D 1.325(6) . ? N1D C5D 1.359(5) . ? N2C C6C 1.357(5) . ? N2C N7C 1.359(6) . ? N2D N7D 1.342(5) . ? N2D C6D 1.368(5) . ? N3C N8C 1.347(5) . ? N3C C7C 1.361(5) . ? N3D C7D 1.363(5) . ? N3D N8D 1.363(5) . ? N4C C12C 1.344(5) . ? N4C C13C 1.352(5) . ? N4D C12D 1.347(5) . ? N4D C13D 1.359(5) . ? N5C C17C 1.156(6) . ? N5D C17D 1.166(5) . ? N6C C18C 1.165(5) . ? N6D C18D 1.166(5) . ? N7C C10C 1.320(7) . ? N7C H7CN 0.8800 . ? N7D C10D 1.347(5) . ? N7D H7DN 0.8800 . ? N8C C11C 1.343(6) . ? N8C H8CN 0.8800 . ? N8D C11D 1.334(5) . ? N8D H8DN 0.8800 . ? C1C C3C 1.394(6) . ? C1C C2C 1.396(6) . ? C1C H1C 0.9500 . ? C1D C2D 1.387(6) . ? C1D C3D 1.390(6) . ? C1D H1D 0.9500 . ? C2C C4C 1.378(5) . ? C2C H2C 0.9500 . ? C2D C4D 1.390(5) . ? C2D H2D 0.9500 . ? C3C C5C 1.392(5) . ? C3C H3C 0.9500 . ? C3D C5D 1.385(5) . ? C3D H3D 0.9500 . ? C4C C6C 1.462(6) . ? C4D C6D 1.496(6) . ? C5C C7C 1.484(6) . ? C5D C7D 1.469(6) . ? C6C C8C 1.429(6) . ? C6D C8D 1.377(6) . ? C7C C9C 1.386(7) . ? C7D C9D 1.427(6) . ? C8C C10C 1.359(7) . ? C8C H8C 0.9500 . ? C8D C10D 1.371(6) . ? C8D H8D 0.9500 . ? C9C C11C 1.368(6) . ? C9C H9C 0.9500 . ? C9D C11D 1.370(6) . ? C9D H9D 0.9500 . ? C10C H10C 0.9500 . ? C10D H10D 0.9500 . ? C11C H11C 0.9500 . ? C11D H11D 0.9500 . ? C12C C14C 1.383(5) . ? C12C H12C 0.9500 . ? C12D C14D 1.386(5) . ? C12D H12D 0.9500 . ? C13C C15C 1.371(5) . ? C13C H13C 0.9500 . ? C13D C15D 1.380(5) . ? C13D H13D 0.9500 . ? C14C C16C 1.395(5) . ? C14C H14C 0.9500 . ? C14D C16D 1.397(5) . ? C14D H14D 0.9500 . ? C15C C16C 1.408(5) . ? C15C H15C 0.9500 . ? C15D C16D 1.388(5) . ? C15D H15D 0.9500 . ? C16C C16D 1.484(4) . ? O1M C1M 1.429(4) . ? O1M H1O 0.8400 . ? C1M H13M 0.9800 . ? C1M H11M 0.9800 . ? C1M H12M 0.9800 . ? O2M C2M 1.363(6) . ? O2M H2O 0.8400 . ? C2M H22M 0.9800 . ? C2M H23M 0.9800 . ? C2M H21M 0.9800 . ? O3M C3M 1.416(4) . ? O3M H3O 0.8400 . ? C3M H33M 0.9800 . ? C3M H31M 0.9800 . ? C3M H32M 0.9800 . ? O4M C4M 1.422(4) . ? O4M H4O 0.8400 . ? C4M H43M 0.9800 . ? C4M H41M 0.9800 . ? C4M H42M 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 N5A Fe1 N1A 95.25(13) . . ? N5A Fe1 N6A 178.03(15) . . ? N1A Fe1 N6A 83.10(12) . . ? N5A Fe1 N4A 92.27(13) . . ? N1A Fe1 N4A 171.51(13) . . ? N6A Fe1 N4A 89.30(12) . . ? N5A Fe1 N3A 91.95(13) . . ? N1A Fe1 N3A 74.05(13) . . ? N6A Fe1 N3A 88.63(13) . . ? N4A Fe1 N3A 109.68(13) . . ? N5A Fe1 N2A 93.09(13) . . ? N1A Fe1 N2A 74.11(13) . . ? N6A Fe1 N2A 85.43(13) . . ? N4A Fe1 N2A 101.60(12) . . ? N3A Fe1 N2A 148.08(12) . . ? N6B Fe2 N1B 94.27(14) . . ? N6B Fe2 N4B 91.61(14) . . ? N1B Fe2 N4B 173.57(14) . . ? N6B Fe2 N5B 178.01(17) . . ? N1B Fe2 N5B 84.83(14) . . ? N4B Fe2 N5B 89.22(14) . . ? N6B Fe2 N2B 92.02(15) . . ? N1B Fe2 N2B 78.37(14) . . ? N4B Fe2 N2B 104.06(14) . . ? N5B Fe2 N2B 89.54(14) . . ? N6B Fe2 N3B 91.08(15) . . ? N1B Fe2 N3B 78.37(14) . . ? N4B Fe2 N3B 98.93(13) . . ? N5B Fe2 N3B 87.01(14) . . ? N2B Fe2 N3B 156.70(14) . . ? C5A N1A C4A 121.5(3) . . ? C5A N1A Fe1 119.4(3) . . ? C4A N1A Fe1 118.8(3) . . ? C4B N1B C5B 122.1(3) . . ? C4B N1B Fe2 118.8(3) . . ? C5B N1B Fe2 118.5(3) . . ? C6A N2A N7A 105.8(3) . . ? C6A N2A Fe1 114.9(3) . . ? N7A N2A Fe1 138.4(3) . . ? N7B N2B C6B 106.1(4) . . ? N7B N2B Fe2 137.7(3) . . ? C6B N2B Fe2 116.0(3) . . ? N8A N3A C7A 105.7(3) . . ? N8A N3A Fe1 138.2(2) . . ? C7A N3A Fe1 115.8(3) . . ? C7B N3B N8B 106.4(4) . . ? C7B N3B Fe2 115.1(3) . . ? N8B N3B Fe2 138.1(3) . . ? C12A N4A C13A 116.1(3) . . ? C12A N4A Fe1 123.4(3) . . ? C13A N4A Fe1 120.2(3) . . ? C12B N4B C13B 116.4(3) . . ? C12B N4B Fe2 121.3(3) . . ? C13B N4B Fe2 121.9(3) . . ? C17A N5A Fe1 167.4(3) . . ? C17B N5B Fe2 158.2(3) . . ? C18A N6A Fe1 154.3(3) . . ? C18B N6B Fe2 170.3(4) . . ? N2A N7A C10A 111.2(3) . . ? N2A N7A H7AN 124.4 . . ? C10A N7A H7AN 124.4 . . ? N2B N7B C10B 110.6(3) . . ? N2B N7B H7BN 124.7 . . ? C10B N7B H7BN 124.7 . . ? N3A N8A C11A 110.5(3) . . ? N3A N8A H8AN 124.7 . . ? C11A N8A H8AN 124.7 . . ? N3B N8B C11B 110.6(3) . . ? N3B N8B H8BN 124.7 . . ? C11B N8B H8BN 124.7 . . ? C2A C1A C3A 119.4(4) . . ? C2A C1A H1A 120.3 . . ? C3A C1A H1A 120.3 . . ? C3B C1B C2B 120.2(4) . . ? C3B C1B H1B 119.9 . . ? C2B C1B H1B 119.9 . . ? C4A C2A C1A 119.6(4) . . ? C4A C2A H2A 120.2 . . ? C1A C2A H2A 120.2 . . ? C4B C2B C1B 119.0(4) . . ? C4B C2B H2B 120.5 . . ? C1B C2B H2B 120.5 . . ? C1A C3A C5A 118.7(4) . . ? C1A C3A H3A 120.7 . . ? C5A C3A H3A 120.7 . . ? C5B C3B C1B 118.6(4) . . ? C5B C3B H3B 120.7 . . ? C1B C3B H3B 120.7 . . ? N1A C4A C2A 119.7(4) . . ? N1A C4A C6A 113.4(3) . . ? C2A C4A C6A 126.9(4) . . ? N1B C4B C2B 120.1(4) . . ? N1B C4B C6B 112.3(3) . . ? C2B C4B C6B 127.6(4) . . ? N1A C5A C3A 120.9(4) . . ? N1A C5A C7A 114.0(3) . . ? C3A C5A C7A 125.1(4) . . ? N1B C5B C3B 119.8(4) . . ? N1B C5B C7B 111.5(3) . . ? C3B C5B C7B 128.5(4) . . ? N2A C6A C8A 111.1(3) . . ? N2A C6A C4A 118.6(4) . . ? C8A C6A C4A 130.1(4) . . ? N2B C6B C8B 111.9(4) . . ? N2B C6B C4B 114.2(4) . . ? C8B C6B C4B 133.9(4) . . ? N3A C7A C9A 112.3(4) . . ? N3A C7A C5A 116.5(4) . . ? C9A C7A C5A 131.1(3) . . ? C10A C8A C6A 103.6(3) . . ? C10A C8A H8A 128.2 . . ? C6A C8A H8A 128.2 . . ? C6B C8B C10B 103.7(4) . . ? C6B C8B H8B 128.2 . . ? C10B C8B H8B 128.2 . . ? C7A C9A C11A 103.7(3) . . ? C7A C9A H9A 128.2 . . ? C11A C9A H9A 128.2 . . ? C11B C9B C7B 103.3(4) . . ? C11B C9B H9B 128.3 . . ? C7B C9B H9B 128.3 . . ? N7A C10A C8A 108.3(3) . . ? N7A C10A H10A 125.9 . . ? C8A C10A H10A 125.9 . . ? N7B C10B C8B 107.8(4) . . ? N7B C10B H10B 126.1 . . ? C8B C10B H10B 126.1 . . ? N8A C11A C9A 107.7(4) . . ? N8A C11A H11A 126.1 . . ? C9A C11A H11A 126.1 . . ? N8B C11B C9B 108.7(4) . . ? N8B C11B H11B 125.6 . . ? C9B C11B H11B 125.6 . . ? N4A C12A C14A 123.1(4) . . ? N4A C12A H12A 118.5 . . ? C14A C12A H12A 118.5 . . ? N4B C12B C14B 124.3(4) . . ? N4B C12B H12B 117.9 . . ? C14B C12B H12B 117.9 . . ? N4A C13A C15A 124.1(3) . . ? N4A C13A H13A 118.0 . . ? C15A C13A H13A 118.0 . . ? N4B C13B C15B 122.9(4) . . ? N4B C13B H13B 118.6 . . ? C15B C13B H13B 118.6 . . ? C12A C14A C16A 120.4(4) . . ? C12A C14A H14A 119.8 . . ? C16A C14A H14A 119.8 . . ? C12B C14B C16B 119.4(4) . . ? C12B C14B H14B 120.3 . . ? C16B C14B H14B 120.3 . . ? C13A C15A C16A 119.6(4) . . ? C13A C15A H15A 120.2 . . ? C16A C15A H15A 120.2 . . ? C16B C15B C13B 119.9(4) . . ? C16B C15B H15B 120.0 . . ? C13B C15B H15B 120.0 . . ? C14A C16A C15A 116.8(4) . . ? C14A C16A C16B 123.6(4) . . ? C15A C16A C16B 119.7(4) . . ? C15B C16B C14B 116.8(3) . . ? C15B C16B C16A 122.4(4) . . ? C14B C16B C16A 120.7(4) . . ? N5A C17A S1A 179.0(4) . . ? N5B C17B S1B 177.5(4) . . ? N6A C18A S2A 177.0(4) . . ? N6B C18B S2B 177.7(4) . . ? N5C Fe3 N1C 94.35(13) . . ? N5C Fe3 N6C 178.08(15) . . ? N1C Fe3 N6C 84.14(14) . . ? N5C Fe3 N4C 90.04(13) . . ? N1C Fe3 N4C 174.94(13) . . ? N6C Fe3 N4C 91.42(13) . . ? N5C Fe3 N2C 91.57(14) . . ? N1C Fe3 N2C 78.36(15) . . ? N6C Fe3 N2C 89.29(14) . . ? N4C Fe3 N2C 104.07(14) . . ? N5C Fe3 N3C 92.72(14) . . ? N1C Fe3 N3C 78.39(14) . . ? N6C Fe3 N3C 85.83(14) . . ? N4C Fe3 N3C 98.91(13) . . ? N2C Fe3 N3C 156.61(14) . . ? N6D Fe4 N5D 175.86(14) . . ? N6D Fe4 N1D 95.76(12) . . ? N5D Fe4 N1D 81.94(13) . . ? N6D Fe4 N4D 92.86(12) . . ? N5D Fe4 N4D 89.19(13) . . ? N1D Fe4 N4D 170.34(12) . . ? N6D Fe4 N3D 92.80(13) . . ? N5D Fe4 N3D 89.91(13) . . ? N1D Fe4 N3D 74.60(13) . . ? N4D Fe4 N3D 109.37(13) . . ? N6D Fe4 N2D 90.76(13) . . ? N5D Fe4 N2D 85.30(14) . . ? N1D Fe4 N2D 74.03(13) . . ? N4D Fe4 N2D 101.56(12) . . ? N3D Fe4 N2D 148.63(12) . . ? C5C N1C C4C 119.4(3) . . ? C5C N1C Fe3 120.1(3) . . ? C4C N1C Fe3 120.4(3) . . ? C4D N1D C5D 118.9(3) . . ? C4D N1D Fe4 120.8(3) . . ? C5D N1D Fe4 119.7(3) . . ? C6C N2C N7C 105.5(4) . . ? C6C N2C Fe3 114.5(3) . . ? N7C N2C Fe3 139.9(3) . . ? N7D N2D C6D 104.1(3) . . ? N7D N2D Fe4 139.6(3) . . ? C6D N2D Fe4 115.4(3) . . ? N8C N3C C7C 104.9(4) . . ? N8C N3C Fe3 139.0(3) . . ? C7C N3C Fe3 115.1(3) . . ? C7D N3D N8D 104.7(4) . . ? C7D N3D Fe4 114.2(3) . . ? N8D N3D Fe4 140.9(3) . . ? C12C N4C C13C 117.2(3) . . ? C12C N4C Fe3 119.2(3) . . ? C13C N4C Fe3 122.9(3) . . ? C12D N4D C13D 116.1(3) . . ? C12D N4D Fe4 123.5(3) . . ? C13D N4D Fe4 119.8(2) . . ? C17C N5C Fe3 179.2(3) . . ? C17D N5D Fe4 156.3(3) . . ? C18C N6C Fe3 160.6(3) . . ? C18D N6D Fe4 164.3(3) . . ? C10C N7C N2C 111.6(4) . . ? C10C N7C H7CN 124.2 . . ? N2C N7C H7CN 124.2 . . ? N2D N7D C10D 112.5(3) . . ? N2D N7D H7DN 123.7 . . ? C10D N7D H7DN 123.7 . . ? C11C N8C N3C 111.5(3) . . ? C11C N8C H8CN 124.2 . . ? N3C N8C H8CN 124.2 . . ? C11D N8D N3D 113.0(3) . . ? C11D N8D H8DN 123.5 . . ? N3D N8D H8DN 123.5 . . ? C3C C1C C2C 120.0(4) . . ? C3C C1C H1C 120.0 . . ? C2C C1C H1C 120.0 . . ? C2D C1D C3D 120.7(4) . . ? C2D C1D H1D 119.6 . . ? C3D C1D H1D 119.6 . . ? C4C C2C C1C 118.2(4) . . ? C4C C2C H2C 120.9 . . ? C1C C2C H2C 120.9 . . ? C1D C2D C4D 117.6(4) . . ? C1D C2D H2D 121.2 . . ? C4D C2D H2D 121.2 . . ? C5C C3C C1C 118.0(4) . . ? C5C C3C H3C 121.0 . . ? C1C C3C H3C 121.0 . . ? C5D C3D C1D 117.4(4) . . ? C5D C3D H3D 121.3 . . ? C1D C3D H3D 121.3 . . ? N1C C4C C2C 121.8(4) . . ? N1C C4C C6C 109.9(3) . . ? C2C C4C C6C 128.2(4) . . ? N1D C4D C2D 122.9(4) . . ? N1D C4D C6D 113.2(3) . . ? C2D C4D C6D 123.8(4) . . ? N1C C5C C3C 122.3(4) . . ? N1C C5C C7C 112.1(3) . . ? C3C C5C C7C 125.5(4) . . ? N1D C5D C3D 122.4(4) . . ? N1D C5D C7D 112.3(3) . . ? C3D C5D C7D 125.2(4) . . ? N2C C6C C8C 108.9(4) . . ? N2C C6C C4C 116.7(4) . . ? C8C C6C C4C 134.4(4) . . ? N2D C6D C8D 110.6(4) . . ? N2D C6D C4D 116.4(4) . . ? C8D C6D C4D 132.7(4) . . ? N3C C7C C9C 110.4(4) . . ? N3C C7C C5C 114.1(4) . . ? C9C C7C C5C 135.4(4) . . ? N3D C7D C9D 109.2(4) . . ? N3D C7D C5D 118.8(4) . . ? C9D C7D C5D 132.0(4) . . ? C10C C8C C6C 104.8(4) . . ? C10C C8C H8C 127.6 . . ? C6C C8C H8C 127.6 . . ? C10D C8D C6D 105.9(4) . . ? C10D C8D H8D 127.0 . . ? C6D C8D H8D 127.0 . . ? C11C C9C C7C 105.4(4) . . ? C11C C9C H9C 127.3 . . ? C7C C9C H9C 127.3 . . ? C11D C9D C7D 105.8(4) . . ? C11D C9D H9D 127.1 . . ? C7D C9D H9D 127.1 . . ? N7C C10C C8C 109.2(5) . . ? N7C C10C H10C 125.4 . . ? C8C C10C H10C 125.4 . . ? N7D C10D C8D 106.7(4) . . ? N7D C10D H10D 126.6 . . ? C8D C10D H10D 126.6 . . ? N8C C11C C9C 107.8(4) . . ? N8C C11C H11C 126.1 . . ? C9C C11C H11C 126.1 . . ? N8D C11D C9D 107.3(4) . . ? N8D C11D H11D 126.3 . . ? C9D C11D H11D 126.3 . . ? N4C C12C C14C 123.4(4) . . ? N4C C12C H12C 118.3 . . ? C14C C12C H12C 118.3 . . ? N4D C12D C14D 123.9(3) . . ? N4D C12D H12D 118.1 . . ? C14D C12D H12D 118.1 . . ? N4C C13C C15C 122.9(3) . . ? N4C C13C H13C 118.5 . . ? C15C C13C H13C 118.5 . . ? N4D C13D C15D 123.3(3) . . ? N4D C13D H13D 118.4 . . ? C15D C13D H13D 118.4 . . ? C12C C14C C16C 119.5(3) . . ? C12C C14C H14C 120.2 . . ? C16C C14C H14C 120.2 . . ? C12D C14D C16D 119.4(3) . . ? C12D C14D H14D 120.3 . . ? C16D C14D H14D 120.3 . . ? C13C C15C C16C 120.0(4) . . ? C13C C15C H15C 120.0 . . ? C16C C15C H15C 120.0 . . ? C13D C15D C16D 120.2(3) . . ? C13D C15D H15D 119.9 . . ? C16D C15D H15D 119.9 . . ? C14C C16C C15C 116.8(3) . . ? C14C C16C C16D 121.5(3) . . ? C15C C16C C16D 121.7(4) . . ? C15D C16D C14D 117.1(3) . . ? C15D C16D C16C 121.4(3) . . ? C14D C16D C16C 121.5(3) . . ? N5C C17C S1C 179.1(4) . . ? N5D C17D S1D 179.2(4) . . ? N6C C18C S2C 179.0(4) . . ? N6D C18D S2D 177.6(4) . . ? C1M O1M H1O 109.5 . . ? O1M C1M H13M 109.5 . . ? O1M C1M H11M 109.5 . . ? H13M C1M H11M 109.5 . . ? O1M C1M H12M 109.5 . . ? H13M C1M H12M 109.5 . . ? H11M C1M H12M 109.5 . . ? C2M O2M H2O 109.5 . . ? O2M C2M H22M 109.5 . . ? O2M C2M H23M 109.5 . . ? H22M C2M H23M 109.5 . . ? O2M C2M H21M 109.5 . . ? H22M C2M H21M 109.5 . . ? H23M C2M H21M 109.5 . . ? C3M O3M H3O 109.5 . . ? O3M C3M H33M 109.5 . . ? O3M C3M H31M 109.5 . . ? H33M C3M H31M 109.5 . . ? O3M C3M H32M 109.5 . . ? H33M C3M H32M 109.5 . . ? H31M C3M H32M 109.5 . . ? C4M O4M H4O 109.5 . . ? O4M C4M H43M 109.5 . . ? O4M C4M H41M 109.5 . . ? H43M C4M H41M 109.5 . . ? O4M C4M H42M 109.5 . . ? H43M C4M H42M 109.5 . . ? H41M C4M H42M 109.5 . . ? N3B C7B C9B 111.0(4) . . ? N3B C7B C5B 116.5(4) . . ? C9B C7B C5B 132.4(4) . . ? _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.545 _refine_diff_density_min -0.576 _refine_diff_density_rms 0.080 # Attachment '30K_afterirr.cif' data_2504 _database_code_depnum_ccdc_archive 'CCDC 740069' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H26 Fe2 N16 S4, 2(C H4 O)' _chemical_formula_sum ' C38 H34 Fe2 N16 O2 S4' _chemical_formula_weight 986.79 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 Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.0463(14) _cell_length_b 17.3628(16) _cell_length_c 18.5495(17) _cell_angle_alpha 72.1780(10) _cell_angle_beta 89.9320(10) _cell_angle_gamma 62.5580(10) _cell_volume 4306.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 30(2) _cell_measurement_reflns_used 6591 _cell_measurement_theta_min 5.594 _cell_measurement_theta_max 55.792 _exptl_crystal_description Block _exptl_crystal_colour Dark_red _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.522 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024 _exptl_absorpt_coefficient_mu 0.924 _exptl_absorpt_correction_type multi_scan _exptl_absorpt_correction_T_min 0.721 _exptl_absorpt_correction_T_max 0.791 _exptl_absorpt_process_details Sadabs_G.M.Sheldrick _exptl_special_details ; The data collection nominally covered over a hemisphere of reciprocal Space, by a combination of 3 sets of \w scans each set at different \f and/or 2\q angles and each scan (10s exposure) covering 0.3\% in \w. Crystal to detector distance 4.5 cm ; _diffrn_ambient_temperature 30(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 'Bruker SMART 1K CCD area detector' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29685 _diffrn_reflns_av_R_equivalents 0.0292 _diffrn_reflns_av_sigmaI/netI 0.0509 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.40 _diffrn_reflns_theta_max 28.07 _reflns_number_total 18032 _reflns_number_gt 14786 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SAINT (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0461P)^2^+5.3133P] 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 18027 _refine_ls_number_parameters 987 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.0630 _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.1175 _refine_ls_wR_factor_gt 0.1088 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.006 _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 -0.16160(7) 0.93182(5) 0.31403(5) 0.00970(17) Uani 1 1 d . . . Fe2 Fe -0.33418(8) 1.05850(6) -0.32161(5) 0.01511(19) Uani 1 1 d . . . S1A S -0.17214(16) 1.22269(13) 0.29914(8) 0.0202(3) Uani 1 1 d . . . S1B S -0.41722(12) 1.38199(10) -0.40962(8) 0.0157(3) Uani 1 1 d . . . S2A S -0.08002(12) 0.60620(10) 0.41466(8) 0.0156(3) Uani 1 1 d . . . S2B S -0.34478(13) 0.77386(12) -0.29207(8) 0.0169(3) Uani 1 1 d . . . N1A N -0.1079(3) 0.8782(3) 0.4352(2) 0.01389(15) Uani 1 1 d . . . N1B N -0.3887(3) 1.1231(3) -0.4422(2) 0.01389(15) Uani 1 1 d . . . N2A N -0.0046(3) 0.8667(3) 0.3248(2) 0.01389(15) Uani 1 1 d . . . N2B N -0.2089(3) 1.0373(3) -0.3812(2) 0.01389(15) Uani 1 1 d . . . N3A N -0.2882(3) 0.9632(3) 0.3718(2) 0.0112(7) Uani 1 1 d . . . N3B N -0.4893(3) 1.1209(3) -0.3280(2) 0.01389(15) Uani 1 1 d . . . N4A N -0.2075(3) 0.9650(3) 0.1924(2) 0.0118(9) Uani 1 1 d . . . N4B N -0.2872(4) 1.0148(3) -0.2002(2) 0.0168(10) Uani 1 1 d . . . N5A N -0.1751(3) 1.0633(3) 0.2946(2) 0.0174(8) Uani 1 1 d . . . N5B N -0.3529(3) 1.1910(3) -0.3301(2) 0.01389(15) Uani 1 1 d . . . N6A N -0.1420(4) 0.7952(3) 0.3366(3) 0.0167(8) Uani 1 1 d . . . N6B N -0.3195(3) 0.9277(3) -0.3109(2) 0.01389(15) Uani 1 1 d . . . N7A N 0.0629(4) 0.8433(3) 0.2802(3) 0.0141(10) Uani 1 1 d . . . H7AN H 0.0511 0.8631 0.2297 0.017 Uiso 1 1 calc R . . N7B N -0.1130(4) 0.9998(4) -0.3638(3) 0.0207(11) Uani 1 1 d . . . H7BN H -0.0800 0.9683 -0.3171 0.025 Uiso 1 1 calc R . . N8A N -0.3837(4) 1.0031(3) 0.3533(3) 0.0128(9) Uani 1 1 d . . . H8AN H -0.4151 1.0294 0.3060 0.015 Uiso 1 1 calc R . . N8B N -0.5560(4) 1.1389(4) -0.2824(3) 0.0201(11) Uani 1 1 d . . . H8BN H -0.5432 1.1161 -0.2320 0.024 Uiso 1 1 calc R . . C1A C -0.0389(5) 0.8030(4) 0.5897(3) 0.0144(11) Uani 1 1 d . . . H1A H -0.0155 0.7786 0.6432 0.022 Uiso 1 1 calc R . . C1B C -0.4621(5) 1.2127(4) -0.5943(3) 0.0185(13) Uani 1 1 d . . . H1B H -0.4871 1.2431 -0.6476 0.028 Uiso 1 1 calc R . . C2A C 0.0251(4) 0.7929(4) 0.5381(3) 0.0131(11) Uani 1 1 d . . . H2A H 0.0917 0.7604 0.5558 0.020 Uiso 1 1 calc R . . C2B C -0.3652(5) 1.1685(4) -0.5712(4) 0.0220(13) Uani 1 1 d . . . H2B H -0.3234 1.1683 -0.6075 0.033 Uiso 1 1 calc R . . C3A C -0.1363(4) 0.8480(4) 0.5644(3) 0.0119(11) Uani 1 1 d . . . H3A H -0.1794 0.8533 0.6001 0.018 Uiso 1 1 calc R . . C3B C -0.5258(5) 1.2143(4) -0.5414(3) 0.0195(13) Uani 1 1 d . . . H3B H -0.5926 1.2460 -0.5585 0.029 Uiso 1 1 calc R . . C4A C -0.0112(4) 0.8318(4) 0.4591(3) 0.0127(11) Uani 1 1 d . . . C4B C -0.3299(5) 1.1234(4) -0.4917(3) 0.0168(12) Uani 1 1 d . . . C5A C -0.1698(4) 0.8855(4) 0.4854(3) 0.0106(10) Uani 1 1 d . . . C5B C -0.4883(5) 1.1684(4) -0.4639(3) 0.0176(13) Uani 1 1 d . . . C6A C 0.0427(4) 0.8232(4) 0.3973(3) 0.0118(11) Uani 1 1 d . . . C6B C -0.2321(5) 1.0771(4) -0.4569(3) 0.0172(12) Uani 1 1 d . . . C7A C -0.2689(4) 0.9327(4) 0.4483(3) 0.0100(10) Uani 1 1 d . . . C8A C 0.1410(4) 0.7721(4) 0.3977(3) 0.0137(11) Uani 1 1 d . . . H8A H 0.1902 0.7358 0.4412 0.021 Uiso 1 1 calc R . . C8B C -0.1460(5) 1.0650(4) -0.4878(3) 0.0229(14) Uani 1 1 d . . . H8B H -0.1401 1.0863 -0.5402 0.034 Uiso 1 1 calc R . . C9A C -0.3549(4) 0.9528(4) 0.4791(3) 0.0155(12) Uani 1 1 d . . . H9A H -0.3619 0.9382 0.5317 0.023 Uiso 1 1 calc R . . C9B C -0.6356(5) 1.2136(4) -0.3980(3) 0.0206(13) Uani 1 1 d . . . H9B H -0.6855 1.2501 -0.4410 0.031 Uiso 1 1 calc R . . C10A C 0.1508(4) 0.7857(4) 0.3225(3) 0.0139(11) Uani 1 1 d . . . H10A H 0.2086 0.7597 0.3033 0.021 Uiso 1 1 calc R . . C10B C -0.0758(5) 1.0168(4) -0.4265(3) 0.0182(12) Uani 1 1 d . . . H10B H -0.0103 0.9982 -0.4280 0.027 Uiso 1 1 calc R . . C11A C -0.4246(5) 0.9973(4) 0.4168(3) 0.0179(12) Uani 1 1 d . . . H11A H -0.4908 1.0205 0.4178 0.027 Uiso 1 1 calc R . . C11B C -0.6454(5) 1.1961(4) -0.3232(4) 0.0247(14) Uani 1 1 d . . . H11B H -0.7030 1.2192 -0.3032 0.037 Uiso 1 1 calc R . . C12A C -0.2055(4) 1.0343(4) 0.1362(3) 0.0144(11) Uani 1 1 d . . . H12A H -0.1929 1.0768 0.1499 0.022 Uiso 1 1 calc R . . C12B C -0.2354(4) 1.0480(4) -0.1755(3) 0.0191(11) Uani 1 1 d . . . H12B H -0.2103 1.0796 -0.2123 0.029 Uiso 1 1 calc R . . C13A C -0.2297(3) 0.9081(3) 0.1707(2) 0.0131(9) Uani 1 1 d . . . H13A H -0.2331 0.8598 0.2098 0.020 Uiso 1 1 calc R . . C13B C -0.3196(4) 0.9682(4) -0.1471(3) 0.0184(12) Uani 1 1 d . . . H13B H -0.3539 0.9423 -0.1631 0.028 Uiso 1 1 calc R . . C14A C -0.2213(4) 1.0466(4) 0.0580(3) 0.0135(11) Uani 1 1 d . . . H14A H -0.2186 1.0961 0.0198 0.020 Uiso 1 1 calc R . . C14B C -0.2173(4) 1.0381(3) -0.0994(3) 0.0166(10) Uani 1 1 d . . . H14B H -0.1799 1.0617 -0.0845 0.025 Uiso 1 1 calc R . . C15A C -0.2477(3) 0.9161(3) 0.0949(2) 0.0143(10) Uani 1 1 d . . . H15A H -0.2644 0.8751 0.0828 0.021 Uiso 1 1 calc R . . C15B C -0.3053(4) 0.9558(4) -0.0689(3) 0.0183(12) Uani 1 1 d . . . H15B H -0.3297 0.9227 -0.0329 0.027 Uiso 1 1 calc R . . C16A C -0.2411(4) 0.9851(4) 0.0369(3) 0.0131(11) Uani 1 1 d . . . C16B C -0.2546(5) 0.9931(4) -0.0449(3) 0.0162(12) Uani 1 1 d . . . C17A C -0.1726(4) 1.1299(4) 0.2963(3) 0.0121(2) Uani 1 1 d . . . C17B C -0.3825(4) 1.2714(4) -0.3644(3) 0.0121(2) Uani 1 1 d . . . C18A C -0.1145(4) 0.7174(4) 0.3693(3) 0.0121(2) Uani 1 1 d . . . C18B C -0.3304(4) 0.8629(4) -0.3024(3) 0.0121(2) Uani 1 1 d . . . Fe3 Fe 0.27601(7) 0.56241(7) -0.82081(5) 0.01101(17) Uani 1 1 d . . . Fe4 Fe 0.23288(7) 0.43590(7) -0.18659(5) 0.01162(19) Uani 1 1 d . . . S1C S 0.55443(12) 0.26731(10) -0.79945(8) 0.0149(3) Uani 1 1 d . . . S1D S 0.46489(14) 0.10955(12) -0.09032(9) 0.0218(3) Uani 1 1 d . . . S2C S 0.02985(13) 0.88498(11) -0.91029(8) 0.0162(3) Uani 1 1 d . . . S2D S -0.06010(13) 0.71424(10) -0.20248(8) 0.0159(3) Uani 1 1 d . . . N1C N 0.2717(3) 0.6248(3) -0.9403(2) 0.01389(15) Uani 1 1 d . . . N1D N 0.2312(3) 0.3800(3) -0.0664(2) 0.01389(15) Uani 1 1 d . . . N2C N 0.1805(3) 0.5338(3) -0.8798(2) 0.01389(15) Uani 1 1 d . . . N2D N 0.1356(3) 0.3758(3) -0.1786(2) 0.01389(15) Uani 1 1 d . . . N3C N 0.3632(3) 0.6340(3) -0.8280(2) 0.01389(15) Uani 1 1 d . . . N3D N 0.3306(3) 0.4616(3) -0.1285(2) 0.01389(15) Uani 1 1 d . . . N4C N 0.2738(4) 0.5183(3) -0.6997(3) 0.0167(10) Uani 1 1 d . . . N4D N 0.2471(4) 0.4684(4) -0.3072(2) 0.0178(11) Uani 1 1 d . . . N5C N 0.3965(3) 0.4357(3) -0.8093(2) 0.01389(15) Uani 1 1 d . . . N5D N 0.3425(3) 0.2965(3) -0.1675(3) 0.01389(15) Uani 1 1 d . . . N6C N 0.1578(3) 0.6981(3) -0.8336(3) 0.01389(15) Uani 1 1 d . . . N6D N 0.1158(3) 0.5677(3) -0.2053(2) 0.01389(15) Uani 1 1 d . . . N7C N 0.1239(4) 0.4955(3) -0.8638(3) 0.0136(10) Uani 1 1 d . . . H7CN H 0.1205 0.4661 -0.8168 0.016 Uiso 1 1 calc R . . N7D N 0.0857(4) 0.3591(4) -0.2248(3) 0.0153(10) Uani 1 1 d . . . H7DN H 0.0798 0.3784 -0.2752 0.018 Uiso 1 1 calc R . . N8C N 0.4042(4) 0.6588(3) -0.7825(2) 0.0125(10) Uani 1 1 d . . . H8CN H 0.4114 0.6383 -0.7320 0.015 Uiso 1 1 calc R . . N8D N 0.3910(3) 0.4970(3) -0.1443(3) 0.0109(9) Uani 1 1 d . . . H8DN H 0.3957 0.5254 -0.1911 0.013 Uiso 1 1 calc R . . C1C C 0.2689(4) 0.7006(4) -1.0955(3) 0.0110(10) Uani 1 1 d U . . H1C H 0.2710 0.7242 -1.1485 0.013 Uiso 1 1 calc R . . C1D C 0.2445(5) 0.2929(4) 0.0883(3) 0.0162(12) Uani 1 1 d . . . H1D H 0.2473 0.2642 0.1415 0.024 Uiso 1 1 calc R . . C2C C 0.2141(4) 0.6575(4) -1.0717(3) 0.0119(10) Uani 1 1 d U . . H2C H 0.1753 0.6539 -1.1078 0.018 Uiso 1 1 calc R . . C2D C 0.1842(4) 0.2935(4) 0.0345(3) 0.0159(12) Uani 1 1 d . . . H2D H 0.1450 0.2658 0.0499 0.024 Uiso 1 1 calc R . . C3C C 0.3208(4) 0.7089(4) -1.0408(3) 0.0122(11) Uani 1 1 d U . . H3C H 0.3575 0.7395 -1.0558 0.018 Uiso 1 1 calc R . . C3D C 0.3014(4) 0.3343(4) 0.0646(3) 0.0127(11) Uani 1 1 d . . . H3D H 0.3447 0.3330 0.1004 0.019 Uiso 1 1 calc R . . C4C C 0.2179(4) 0.6195(4) -0.9924(3) 0.0106(10) Uani 1 1 d U . . C4D C 0.1828(4) 0.3357(4) -0.0422(3) 0.0114(11) Uani 1 1 d . . . C5C C 0.3175(4) 0.6715(4) -0.9641(3) 0.0105(10) Uani 1 1 d U . . C5D C 0.2913(4) 0.3777(4) -0.0142(3) 0.0118(11) Uani 1 1 d . . . C6C C 0.1640(5) 0.5716(4) -0.9581(3) 0.0130(10) Uani 1 1 d U . . C6D C 0.1258(4) 0.3351(4) -0.1068(3) 0.0128(11) Uani 1 1 d . . . C7C C 0.3665(4) 0.6809(4) -0.9002(3) 0.0126(10) Uani 1 1 d U . . C7D C 0.3473(4) 0.4242(4) -0.0499(3) 0.0134(11) Uani 1 1 d . . . C8C C 0.0972(4) 0.5563(4) -0.9904(3) 0.0121(10) Uani 1 1 d U . . H8C H 0.0737 0.5750 -1.0433 0.018 Uiso 1 1 calc R . . C8D C 0.0710(4) 0.2922(4) -0.1076(3) 0.0161(12) Uani 1 1 d . . . H8D H 0.0542 0.2586 -0.0648 0.024 Uiso 1 1 calc R . . C9C C 0.4096(4) 0.7347(4) -0.9006(3) 0.0133(10) Uani 1 1 d U . . H9C H 0.4203 0.7734 -0.9439 0.020 Uiso 1 1 calc R . . C9D C 0.4164(4) 0.4358(4) -0.0170(3) 0.0109(10) Uani 1 1 d . . . H9D H 0.4404 0.4161 0.0360 0.016 Uiso 1 1 calc R . . C10C C 0.0729(4) 0.5071(4) -0.9269(3) 0.0141(11) Uani 1 1 d U . . H10C H 0.0283 0.4857 -0.9284 0.021 Uiso 1 1 calc R . . C10D C 0.0465(4) 0.3097(4) -0.1848(3) 0.0139(11) Uani 1 1 d . . . H10D H 0.0086 0.2901 -0.2056 0.021 Uiso 1 1 calc R . . C11C C 0.4333(4) 0.7191(4) -0.8233(3) 0.0151(11) Uani 1 1 d U . . H11C H 0.4638 0.7454 -0.8031 0.023 Uiso 1 1 calc R . . C11D C 0.4426(4) 0.4838(4) -0.0806(3) 0.0124(11) Uani 1 1 d . . . H11D H 0.4886 0.5034 -0.0787 0.019 Uiso 1 1 calc R . . C12C C 0.1917(4) 0.5481(4) -0.6746(3) 0.0190(11) Uani 1 1 d . . . H12C H 0.1351 0.5778 -0.7109 0.028 Uiso 1 1 calc R . . C12D C 0.1746(4) 0.5343(4) -0.3637(3) 0.0175(12) Uani 1 1 d . . . H12D H 0.1184 0.5751 -0.3499 0.026 Uiso 1 1 calc R . . C13C C 0.3538(4) 0.4699(4) -0.6464(3) 0.0165(12) Uani 1 1 d . . . H13C H 0.4137 0.4435 -0.6626 0.025 Uiso 1 1 calc R . . C13D C 0.3265(4) 0.4133(4) -0.3282(3) 0.0251(13) Uani 1 1 d . . . H13D H 0.3794 0.3672 -0.2894 0.038 Uiso 1 1 calc R . . C14C C 0.1831(4) 0.5386(4) -0.5988(3) 0.0213(12) Uani 1 1 d . . . H14C H 0.1219 0.5621 -0.5841 0.032 Uiso 1 1 calc R . . C14D C 0.1768(4) 0.5463(4) -0.4402(3) 0.0187(13) Uani 1 1 d . . . H14D H 0.1232 0.5942 -0.4777 0.028 Uiso 1 1 calc R . . C15C C 0.3519(4) 0.4572(4) -0.5696(3) 0.0160(12) Uani 1 1 d . . . H15C H 0.4096 0.4233 -0.5339 0.024 Uiso 1 1 calc R . . C15D C 0.3351(4) 0.4202(4) -0.4038(3) 0.0215(12) Uani 1 1 d . . . H15D H 0.3927 0.3795 -0.4161 0.032 Uiso 1 1 calc R . . C16C C 0.2643(4) 0.4947(4) -0.5442(3) 0.0149(12) Uani 1 1 d . . . C16D C 0.2580(4) 0.4878(4) -0.4623(3) 0.0170(12) Uani 1 1 d . . . C17C C 0.4601(4) 0.3658(4) -0.8048(3) 0.0121(2) Uani 1 1 d . . . C17D C 0.3911(4) 0.2225(4) -0.1314(3) 0.0121(2) Uani 1 1 d . . . C18C C 0.1051(4) 0.7751(4) -0.8671(3) 0.0121(2) Uani 1 1 d . . . C18D C 0.0445(4) 0.6283(4) -0.2037(3) 0.0121(2) Uani 1 1 d . . . O1M O 0.5061(2) 0.0954(2) -0.79703(17) 0.0145(7) Uani 1 1 d . . . H1O H 0.4722 0.1485 -0.7951 0.022 Uiso 1 1 calc R . . C1M C 0.5284(4) 0.1027(3) -0.8724(2) 0.0165(10) Uani 1 1 d . . . H13M H 0.5764 0.1231 -0.8800 0.025 Uiso 1 1 calc R . . H11M H 0.4707 0.1478 -0.9103 0.025 Uiso 1 1 calc R . . H12M H 0.5533 0.0424 -0.8786 0.025 Uiso 1 1 calc R . . O2M O -0.0478(3) 0.8985(3) -0.2099(2) 0.0264(9) Uani 1 1 d . . . H2O H -0.0459 0.8472 -0.2006 0.040 Uiso 1 1 calc R . . C2M C 0.0119(4) 0.8933(4) -0.1492(3) 0.0213(11) Uani 1 1 d . . . H22M H -0.0028 0.8663 -0.0996 0.032 Uiso 1 1 calc R . . H23M H 0.0006 0.9555 -0.1549 0.032 Uiso 1 1 calc R . . H21M H 0.0789 0.8545 -0.1516 0.032 Uiso 1 1 calc R . . O3M O 0.3867(4) 0.6031(3) -0.2942(2) 0.0343(11) Uani 1 1 d . . . H3O H 0.3460 0.6539 -0.2913 0.052 Uiso 1 1 calc R . . C3M C 0.3722(4) 0.6030(4) -0.3713(3) 0.0259(13) Uani 1 1 d . . . H33M H 0.3868 0.6480 -0.4073 0.039 Uiso 1 1 calc R . . H31M H 0.3057 0.6197 -0.3857 0.039 Uiso 1 1 calc R . . H32M H 0.4142 0.5412 -0.3731 0.039 Uiso 1 1 calc R . . O4M O -0.1501(3) 0.5972(2) -0.29161(19) 0.0216(9) Uani 1 1 d . . . H4O H -0.1933 0.6495 -0.2934 0.032 Uiso 1 1 calc R . . C4M C -0.0979(4) 0.6077(4) -0.3517(3) 0.0287(13) Uani 1 1 d . . . H43M H -0.0657 0.6415 -0.3441 0.043 Uiso 1 1 calc R . . H41M H -0.1414 0.6423 -0.4009 0.043 Uiso 1 1 calc R . . H42M H -0.0504 0.5467 -0.3517 0.043 Uiso 1 1 calc R . . C7B C -0.5368(4) 1.1671(4) -0.4002(3) 0.0119(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0111(4) 0.0082(4) 0.0096(3) -0.0033(3) 0.0027(3) -0.0044(3) Fe2 0.0271(5) 0.0140(4) 0.0104(4) -0.0057(3) 0.0064(3) -0.0139(4) S1A 0.0339(8) 0.0136(6) 0.0155(6) -0.0040(5) -0.0025(5) -0.0139(6) S1B 0.0182(7) 0.0125(7) 0.0139(6) -0.0030(5) 0.0019(6) -0.0064(6) S2A 0.0192(7) 0.0105(7) 0.0162(6) -0.0034(5) 0.0027(6) -0.0072(6) S2B 0.0237(8) 0.0130(6) 0.0176(6) -0.0051(5) 0.0012(5) -0.0118(6) N1A 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N1B 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N2A 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N2B 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N3A 0.0069(16) 0.0076(16) 0.0140(16) -0.0029(13) -0.0012(13) 0.0001(14) N3B 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N4A 0.011(2) 0.016(2) 0.0115(19) -0.0056(17) 0.0030(16) -0.0079(19) N4B 0.020(2) 0.017(2) 0.015(2) -0.0064(18) 0.0048(18) -0.010(2) N5A 0.018(2) 0.019(2) 0.0147(17) -0.0044(15) -0.0004(15) -0.0088(17) N5B 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N6A 0.0162(19) 0.022(2) 0.0160(17) -0.0099(16) 0.0019(15) -0.0107(17) N6B 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N7A 0.016(2) 0.019(2) 0.011(2) -0.0065(18) 0.0060(18) -0.010(2) N7B 0.015(2) 0.013(2) 0.031(3) -0.006(2) -0.003(2) -0.005(2) N8A 0.010(2) 0.012(2) 0.0123(19) -0.0036(17) -0.0023(17) -0.0025(19) N8B 0.021(3) 0.022(3) 0.018(2) -0.0068(19) 0.0052(19) -0.010(2) C1A 0.018(3) 0.013(3) 0.013(2) -0.003(2) 0.002(2) -0.009(2) C1B 0.032(3) 0.018(3) 0.013(2) -0.006(2) 0.004(2) -0.017(3) C2A 0.009(3) 0.009(3) 0.018(3) -0.007(2) 0.004(2) 0.000(2) C2B 0.015(3) 0.018(3) 0.030(3) -0.009(2) 0.001(2) -0.005(2) C3A 0.009(3) 0.009(2) 0.019(2) -0.0068(19) 0.0047(19) -0.004(2) C3B 0.019(3) 0.015(3) 0.022(3) -0.008(2) 0.005(2) -0.005(2) C4A 0.010(3) 0.012(3) 0.017(2) -0.006(2) 0.004(2) -0.005(2) C4B 0.025(3) 0.009(2) 0.021(3) -0.009(2) 0.010(2) -0.009(2) C5A 0.012(3) 0.009(2) 0.013(2) -0.0079(19) 0.007(2) -0.004(2) C5B 0.023(3) 0.010(3) 0.021(3) -0.008(2) 0.004(2) -0.007(2) C6A 0.013(3) 0.014(2) 0.013(2) -0.0074(19) 0.002(2) -0.008(2) C6B 0.022(3) 0.012(3) 0.021(3) -0.007(2) 0.011(2) -0.010(3) C7A 0.011(3) 0.005(2) 0.012(2) -0.0030(18) 0.0018(19) -0.002(2) C8A 0.011(3) 0.015(2) 0.013(2) -0.0037(19) -0.0013(19) -0.005(2) C8B 0.031(3) 0.027(3) 0.021(3) -0.014(2) 0.016(2) -0.020(3) C9A 0.019(3) 0.011(2) 0.013(2) -0.0040(19) 0.006(2) -0.004(2) C9B 0.022(3) 0.033(3) 0.013(2) -0.009(2) 0.003(2) -0.018(3) C10A 0.005(2) 0.018(3) 0.019(2) -0.009(2) 0.0063(19) -0.003(2) C10B 0.020(3) 0.011(3) 0.020(3) -0.004(2) 0.002(2) -0.006(2) C11A 0.012(3) 0.012(3) 0.027(3) -0.009(2) 0.005(2) -0.003(2) C11B 0.016(3) 0.025(3) 0.032(3) -0.015(3) 0.010(2) -0.007(2) C12A 0.016(3) 0.011(2) 0.014(2) -0.0027(19) 0.000(2) -0.006(2) C12B 0.024(3) 0.020(3) 0.018(2) -0.007(2) 0.008(2) -0.015(2) C13A 0.016(2) 0.010(2) 0.014(2) -0.0030(18) 0.0049(18) -0.008(2) C13B 0.026(3) 0.025(3) 0.014(2) -0.008(2) 0.005(2) -0.019(3) C14A 0.019(3) 0.013(2) 0.011(2) -0.0035(19) 0.002(2) -0.011(2) C14B 0.023(3) 0.018(3) 0.013(2) -0.007(2) 0.0060(19) -0.012(2) C15A 0.020(3) 0.018(3) 0.013(2) -0.0079(19) 0.0058(18) -0.013(2) C15B 0.024(3) 0.015(3) 0.018(2) -0.002(2) 0.007(2) -0.013(2) C16A 0.015(3) 0.013(3) 0.011(2) -0.006(2) 0.0050(19) -0.005(2) C16B 0.024(3) 0.014(3) 0.011(2) -0.004(2) 0.006(2) -0.009(2) C17A 0.0117(11) 0.0150(6) 0.0105(5) -0.0036(4) 0.0027(10) -0.0076(11) C17B 0.0117(11) 0.0150(6) 0.0105(5) -0.0036(4) 0.0027(10) -0.0076(11) C18A 0.0117(11) 0.0150(6) 0.0105(5) -0.0036(4) 0.0027(10) -0.0076(11) C18B 0.0117(11) 0.0150(6) 0.0105(5) -0.0036(4) 0.0027(10) -0.0076(11) Fe3 0.0125(4) 0.0094(4) 0.0104(3) -0.0025(3) 0.0007(3) -0.0052(3) Fe4 0.0126(4) 0.0148(4) 0.0110(3) -0.0054(3) 0.0030(3) -0.0089(4) S1C 0.0149(7) 0.0139(6) 0.0157(6) -0.0048(5) 0.0065(5) -0.0070(5) S1D 0.0242(8) 0.0164(7) 0.0205(7) -0.0047(6) 0.0003(6) -0.0075(7) S2C 0.0182(8) 0.0116(7) 0.0156(6) -0.0036(5) 0.0002(6) -0.0053(6) S2D 0.0167(7) 0.0175(7) 0.0181(6) -0.0085(5) 0.0079(5) -0.0104(6) N1C 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N1D 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N2C 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N2D 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N3C 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N3D 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N4C 0.021(3) 0.015(2) 0.016(2) -0.0057(18) 0.0034(19) -0.010(2) N4D 0.019(3) 0.025(3) 0.013(2) -0.0067(19) 0.0016(18) -0.014(2) N5C 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N5D 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N6C 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N6D 0.0129(6) 0.0132(4) 0.0148(3) -0.0063(3) 0.0007(6) -0.0048(6) N7C 0.018(2) 0.015(2) 0.0103(19) -0.0026(17) 0.0014(17) -0.011(2) N7D 0.018(2) 0.025(3) 0.0118(19) -0.0099(18) 0.0046(18) -0.016(2) N8C 0.013(2) 0.014(2) 0.0105(19) -0.0058(17) 0.0030(17) -0.0064(19) N8D 0.012(2) 0.013(2) 0.0090(18) -0.0046(17) -0.0012(16) -0.0060(19) C1C 0.010(2) 0.012(2) 0.0091(18) -0.0031(16) 0.0032(16) -0.0044(17) C1D 0.020(3) 0.014(3) 0.013(2) -0.004(2) 0.002(2) -0.008(2) C2C 0.008(2) 0.015(2) 0.0088(18) -0.0049(16) -0.0015(16) -0.0028(17) C2D 0.013(3) 0.020(3) 0.016(2) -0.007(2) 0.010(2) -0.009(2) C3C 0.009(2) 0.011(2) 0.011(2) -0.0019(17) 0.0039(17) -0.0019(18) C3D 0.015(3) 0.014(2) 0.008(2) -0.0063(19) 0.0001(19) -0.005(2) C4C 0.006(2) 0.011(2) 0.014(2) -0.0037(17) 0.0044(17) -0.0040(17) C4D 0.009(3) 0.010(3) 0.017(3) -0.008(2) 0.004(2) -0.004(2) C5C 0.005(2) 0.011(2) 0.011(2) -0.0036(18) -0.0027(17) 0.0002(18) C5D 0.008(2) 0.005(2) 0.016(2) -0.001(2) 0.004(2) 0.000(2) C6C 0.014(2) 0.011(2) 0.0117(19) -0.0063(17) 0.0039(17) -0.0026(18) C6D 0.006(2) 0.013(2) 0.015(2) -0.007(2) 0.0020(19) -0.001(2) C7C 0.009(2) 0.013(2) 0.013(2) -0.0044(17) 0.0010(17) -0.0025(18) C7D 0.011(3) 0.008(2) 0.017(2) -0.004(2) 0.002(2) -0.002(2) C8C 0.011(2) 0.014(2) 0.016(2) -0.0059(16) 0.0081(16) -0.0098(17) C8D 0.011(3) 0.019(3) 0.024(3) -0.012(2) 0.005(2) -0.009(2) C9C 0.010(2) 0.015(2) 0.018(2) -0.0077(17) 0.0039(17) -0.0075(17) C9D 0.014(3) 0.007(2) 0.015(2) -0.0045(18) 0.0028(19) -0.007(2) C10C 0.010(2) 0.016(2) 0.020(2) -0.0073(19) 0.0032(18) -0.0082(19) C10D 0.008(2) 0.016(3) 0.014(2) -0.0039(19) 0.0002(18) -0.003(2) C11C 0.013(2) 0.020(2) 0.014(2) -0.0081(18) 0.0076(17) -0.007(2) C11D 0.013(3) 0.014(3) 0.017(2) -0.007(2) 0.0047(19) -0.010(2) C12C 0.015(3) 0.022(3) 0.016(2) -0.007(2) 0.0017(19) -0.007(2) C12D 0.021(3) 0.014(3) 0.026(3) -0.014(2) 0.009(2) -0.011(2) C13C 0.023(3) 0.006(2) 0.014(2) -0.0024(19) -0.002(2) -0.003(2) C13D 0.019(3) 0.042(4) 0.015(2) -0.009(2) 0.004(2) -0.016(3) C14C 0.010(2) 0.027(3) 0.025(3) -0.010(2) 0.009(2) -0.008(2) C14D 0.024(3) 0.014(3) 0.019(2) -0.007(2) -0.005(2) -0.009(2) C15C 0.021(3) 0.014(2) 0.016(2) -0.010(2) 0.007(2) -0.008(2) C15D 0.019(3) 0.030(3) 0.016(2) -0.009(2) 0.0054(19) -0.012(3) C16C 0.022(3) 0.012(3) 0.013(2) -0.003(2) 0.000(2) -0.012(3) C16D 0.024(3) 0.022(3) 0.015(2) -0.007(2) 0.007(2) -0.018(3) C17C 0.0117(11) 0.0150(6) 0.0105(5) -0.0036(4) 0.0027(10) -0.0076(11) C17D 0.0117(11) 0.0150(6) 0.0105(5) -0.0036(4) 0.0027(10) -0.0076(11) C18C 0.0117(11) 0.0150(6) 0.0105(5) -0.0036(4) 0.0027(10) -0.0076(11) C18D 0.0117(11) 0.0150(6) 0.0105(5) -0.0036(4) 0.0027(10) -0.0076(11) O1M 0.0126(17) 0.0178(17) 0.0105(14) -0.0054(13) 0.0018(13) -0.0050(14) C1M 0.020(3) 0.016(2) 0.014(2) -0.0038(19) 0.0017(19) -0.010(2) O2M 0.031(2) 0.023(2) 0.0251(19) -0.0090(16) 0.0026(17) -0.0124(19) C2M 0.016(3) 0.024(3) 0.020(2) -0.009(2) -0.002(2) -0.006(2) O3M 0.063(3) 0.0144(19) 0.0160(17) -0.0059(15) -0.0031(19) -0.011(2) C3M 0.035(3) 0.028(3) 0.023(3) -0.014(2) 0.004(2) -0.019(3) O4M 0.029(2) 0.0125(17) 0.0198(17) -0.0068(14) 0.0098(16) -0.0070(17) C4M 0.022(3) 0.019(3) 0.038(3) -0.011(2) 0.011(3) -0.004(2) C7B 0.015(3) 0.010(2) 0.011(2) -0.0027(18) 0.0002(19) -0.007(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N5A 2.106(5) . ? Fe1 N6A 2.146(5) . ? Fe1 N1A 2.155(4) . ? Fe1 N4A 2.187(4) . ? Fe1 N3A 2.214(4) . ? Fe1 N2A 2.214(5) . ? Fe2 N6B 2.118(4) . ? Fe2 N5B 2.132(4) . ? Fe2 N1B 2.143(4) . ? Fe2 N4B 2.156(4) . ? Fe2 N3B 2.196(5) . ? Fe2 N2B 2.227(5) . ? S1A C17A 1.632(5) . ? S1B C17B 1.651(5) . ? S2A C18A 1.662(5) . ? S2B C18B 1.621(5) . ? N1A C5A 1.350(7) . ? N1A C4A 1.374(8) . ? N1B C4B 1.317(7) . ? N1B C5B 1.409(8) . ? N2A C6A 1.343(7) . ? N2A N7A 1.349(7) . ? N2B C6B 1.325(7) . ? N2B N7B 1.359(7) . ? N3A C7A 1.334(6) . ? N3A N8A 1.351(7) . ? N3B N8B 1.345(7) . ? N3B C7B 1.341(6) . ? N4A C12A 1.343(7) . ? N4A C13A 1.352(6) . ? N4B C13B 1.339(7) . ? N4B C12B 1.356(7) . ? N5A C17A 1.184(6) . ? N5B C17B 1.195(7) . ? N6A C18A 1.157(7) . ? N6B C18B 1.181(6) . ? N7A C10A 1.352(7) . ? N7A H7AN 0.8800 . ? N7B C10B 1.320(8) . ? N7B H7BN 0.8800 . ? N8A C11A 1.347(7) . ? N8A H8AN 0.8800 . ? N8B C11B 1.358(8) . ? N8B H8BN 0.8800 . ? C1A C2A 1.391(8) . ? C1A C3A 1.387(8) . ? C1A H1A 0.9500 . ? C1B C2B 1.376(9) . ? C1B C3B 1.413(8) . ? C1B H1B 0.9500 . ? C2A C4A 1.405(8) . ? C2A H2A 0.9500 . ? C2B C4B 1.412(8) . ? C2B H2B 0.9500 . ? C3A C5A 1.399(7) . ? C3A H3A 0.9500 . ? C3B C5B 1.387(8) . ? C3B H3B 0.9500 . ? C4A C6A 1.437(8) . ? C4B C6B 1.431(9) . ? C5A C7A 1.459(8) . ? C5B C7B 1.414(8) . ? C6A C8A 1.409(8) . ? C6B C8B 1.444(9) . ? C7A C9A 1.425(8) . ? C8A C10A 1.363(7) . ? C8A H8A 0.9500 . ? C8B C10B 1.348(9) . ? C8B H8B 0.9500 . ? C9A C11A 1.358(8) . ? C9A H9A 0.9500 . ? C9B C11B 1.352(8) . ? C9B C7B 1.417(9) . ? C9B H9B 0.9500 . ? C10A H10A 0.9500 . ? C10B H10B 0.9500 . ? C11A H11A 0.9500 . ? C11B H11B 0.9500 . ? C12A C14A 1.405(7) . ? C12A H12A 0.9500 . ? C12B C14B 1.383(6) . ? C12B H12B 0.9500 . ? C13A C15A 1.388(6) . ? C13A H13A 0.9500 . ? C13B C15B 1.403(7) . ? C13B H13B 0.9500 . ? C14A C16A 1.400(7) . ? C14A H14A 0.9500 . ? C14B C16B 1.393(7) . ? C14B H14B 0.9500 . ? C15A C16A 1.391(7) . ? C15A H15A 0.9500 . ? C15B C16B 1.392(8) . ? C15B H15B 0.9500 . ? C16A C16B 1.488(8) . ? Fe3 N5C 2.102(4) . ? Fe3 N1C 2.133(4) . ? Fe3 N4C 2.146(4) . ? Fe3 N6C 2.178(5) . ? Fe3 N2C 2.198(5) . ? Fe3 N3C 2.241(5) . ? Fe4 N6D 2.107(4) . ? Fe4 N1D 2.148(4) . ? Fe4 N5D 2.152(5) . ? Fe4 N4D 2.173(4) . ? Fe4 N3D 2.182(5) . ? Fe4 N2D 2.227(5) . ? S1C C17C 1.654(5) . ? S1D C17D 1.666(6) . ? S2C C18C 1.638(6) . ? S2D C18D 1.660(5) . ? N1C C5C 1.311(8) . ? N1C C4C 1.349(7) . ? N1D C4D 1.317(8) . ? N1D C5D 1.346(7) . ? N2C N7C 1.338(7) . ? N2C C6C 1.367(6) . ? N2D C6D 1.350(7) . ? N2D N7D 1.351(6) . ? N3C N8C 1.349(6) . ? N3C C7C 1.353(7) . ? N3D N8D 1.356(7) . ? N3D C7D 1.372(6) . ? N4C C12C 1.317(7) . ? N4C C13C 1.354(7) . ? N4D C13D 1.340(8) . ? N4D C12D 1.343(7) . ? N5C C17C 1.147(7) . ? N5D C17D 1.121(7) . ? N6C C18C 1.157(7) . ? N6D C18D 1.152(6) . ? N7C C10C 1.338(7) . ? N7C H7CN 0.8800 . ? N7D C10D 1.339(7) . ? N7D H7DN 0.8800 . ? N8C C11C 1.360(7) . ? N8C H8CN 0.8800 . ? N8D C11D 1.341(7) . ? N8D H8DN 0.8800 . ? C1C C2C 1.391(8) . ? C1C C3C 1.396(8) . ? C1C H1C 0.9500 . ? C1D C3D 1.397(8) . ? C1D C2D 1.385(8) . ? C1D H1D 0.9500 . ? C2C C4C 1.403(7) . ? C2C H2C 0.9500 . ? C2D C4D 1.383(8) . ? C2D H2D 0.9500 . ? C3C C5C 1.383(7) . ? C3C H3C 0.9500 . ? C3D C5D 1.394(7) . ? C3D H3D 0.9500 . ? C4C C6C 1.477(8) . ? C4D C6D 1.513(8) . ? C5C C7C 1.513(8) . ? C5D C7D 1.496(8) . ? C6C C8C 1.393(8) . ? C6D C8D 1.392(8) . ? C7C C9C 1.393(8) . ? C7D C9D 1.388(8) . ? C8C C10C 1.400(7) . ? C8C H8C 0.9500 . ? C8D C10D 1.388(7) . ? C8D H8D 0.9500 . ? C9C C11C 1.393(7) . ? C9C H9C 0.9500 . ? C9D C11D 1.409(7) . ? C9D H9D 0.9500 . ? C10C H10C 0.9500 . ? C10D H10D 0.9500 . ? C11C H11C 0.9500 . ? C11D H11D 0.9500 . ? C12C C14C 1.380(7) . ? C12C H12C 0.9500 . ? C12D C14D 1.373(7) . ? C12D H12D 0.9500 . ? C13C C15C 1.376(7) . ? C13C H13C 0.9500 . ? C13D C15D 1.382(7) . ? C13D H13D 0.9500 . ? C14C C16C 1.385(7) . ? C14C H14C 0.9500 . ? C14D C16D 1.390(8) . ? C14D H14D 0.9500 . ? C15C C16C 1.401(8) . ? C15C H15C 0.9500 . ? C15D C16D 1.403(8) . ? C15D H15D 0.9500 . ? C16C C16D 1.495(8) . ? O1M C1M 1.424(5) . ? O1M H1O 0.8400 . ? C1M H13M 0.9800 . ? C1M H11M 0.9800 . ? C1M H12M 0.9800 . ? O2M C2M 1.433(6) . ? O2M H2O 0.8400 . ? C2M H22M 0.9800 . ? C2M H23M 0.9800 . ? C2M H21M 0.9800 . ? O3M C3M 1.450(6) . ? O3M H3O 0.8400 . ? C3M H33M 0.9800 . ? C3M H31M 0.9800 . ? C3M H32M 0.9800 . ? O4M C4M 1.411(6) . ? O4M H4O 0.8400 . ? C4M H43M 0.9800 . ? C4M H41M 0.9800 . ? C4M H42M 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 N5A Fe1 N6A 177.56(18) . . ? N5A Fe1 N1A 95.68(16) . . ? N6A Fe1 N1A 82.63(18) . . ? N5A Fe1 N4A 92.33(15) . . ? N6A Fe1 N4A 89.28(17) . . ? N1A Fe1 N4A 171.56(17) . . ? N5A Fe1 N3A 92.51(16) . . ? N6A Fe1 N3A 88.73(17) . . ? N1A Fe1 N3A 74.12(16) . . ? N4A Fe1 N3A 108.24(17) . . ? N5A Fe1 N2A 92.09(16) . . ? N6A Fe1 N2A 85.75(18) . . ? N1A Fe1 N2A 74.00(17) . . ? N4A Fe1 N2A 103.10(16) . . ? N3A Fe1 N2A 148.09(16) . . ? N6B Fe2 N5B 178.01(17) . . ? N6B Fe2 N1B 96.80(16) . . ? N5B Fe2 N1B 83.91(17) . . ? N6B Fe2 N4B 91.68(16) . . ? N5B Fe2 N4B 87.54(17) . . ? N1B Fe2 N4B 171.19(17) . . ? N6B Fe2 N3B 92.47(16) . . ? N5B Fe2 N3B 85.90(17) . . ? N1B Fe2 N3B 75.73(17) . . ? N4B Fe2 N3B 101.60(17) . . ? N6B Fe2 N2B 93.76(15) . . ? N5B Fe2 N2B 88.22(17) . . ? N1B Fe2 N2B 73.47(16) . . ? N4B Fe2 N2B 108.45(18) . . ? N3B Fe2 N2B 149.08(16) . . ? C5A N1A C4A 122.0(5) . . ? C5A N1A Fe1 119.1(4) . . ? C4A N1A Fe1 118.7(4) . . ? C4B N1B C5B 123.3(5) . . ? C4B N1B Fe2 119.8(4) . . ? C5B N1B Fe2 116.9(3) . . ? C6A N2A N7A 105.3(5) . . ? C6A N2A Fe1 114.9(4) . . ? N7A N2A Fe1 138.7(3) . . ? C6B N2B N7B 107.1(5) . . ? C6B N2B Fe2 113.4(4) . . ? N7B N2B Fe2 139.3(4) . . ? C7A N3A N8A 106.2(4) . . ? C7A N3A Fe1 114.8(4) . . ? N8A N3A Fe1 139.0(3) . . ? N8B N3B C7B 105.8(5) . . ? N8B N3B Fe2 140.4(3) . . ? C7B N3B Fe2 113.1(4) . . ? C12A N4A C13A 117.0(4) . . ? C12A N4A Fe1 123.2(4) . . ? C13A N4A Fe1 119.4(3) . . ? C13B N4B C12B 117.4(4) . . ? C13B N4B Fe2 122.6(4) . . ? C12B N4B Fe2 119.1(3) . . ? C17A N5A Fe1 168.1(4) . . ? C17B N5B Fe2 151.8(4) . . ? C18A N6A Fe1 158.3(4) . . ? C18B N6B Fe2 166.2(4) . . ? N2A N7A C10A 111.8(4) . . ? N2A N7A H7AN 124.1 . . ? C10A N7A H7AN 124.1 . . ? C10B N7B N2B 110.9(5) . . ? C10B N7B H7BN 124.5 . . ? N2B N7B H7BN 124.5 . . ? C11A N8A N3A 110.9(5) . . ? C11A N8A H8AN 124.5 . . ? N3A N8A H8AN 124.5 . . ? N3B N8B C11B 112.3(5) . . ? N3B N8B H8BN 123.9 . . ? C11B N8B H8BN 123.9 . . ? C2A C1A C3A 121.2(5) . . ? C2A C1A H1A 119.4 . . ? C3A C1A H1A 119.4 . . ? C2B C1B C3B 122.1(6) . . ? C2B C1B H1B 118.9 . . ? C3B C1B H1B 118.9 . . ? C1A C2A C4A 118.5(6) . . ? C1A C2A H2A 120.7 . . ? C4A C2A H2A 120.7 . . ? C1B C2B C4B 117.8(6) . . ? C1B C2B H2B 121.1 . . ? C4B C2B H2B 121.1 . . ? C1A C3A C5A 118.8(5) . . ? C1A C3A H3A 120.6 . . ? C5A C3A H3A 120.6 . . ? C5B C3B C1B 118.3(6) . . ? C5B C3B H3B 120.8 . . ? C1B C3B H3B 120.8 . . ? N1A C4A C2A 119.4(5) . . ? N1A C4A C6A 113.5(5) . . ? C2A C4A C6A 127.0(6) . . ? N1B C4B C2B 120.4(6) . . ? N1B C4B C6B 113.9(5) . . ? C2B C4B C6B 125.7(5) . . ? N1A C5A C3A 120.1(5) . . ? N1A C5A C7A 113.3(4) . . ? C3A C5A C7A 126.6(5) . . ? C3B C5B N1B 118.1(6) . . ? C3B C5B C7B 128.8(6) . . ? N1B C5B C7B 112.8(5) . . ? N2A C6A C8A 110.2(5) . . ? N2A C6A C4A 118.5(5) . . ? C8A C6A C4A 131.2(5) . . ? N2B C6B C4B 119.4(5) . . ? N2B C6B C8B 107.9(6) . . ? C4B C6B C8B 132.7(5) . . ? N3A C7A C9A 109.7(5) . . ? N3A C7A C5A 118.6(5) . . ? C9A C7A C5A 131.6(4) . . ? C10A C8A C6A 105.5(5) . . ? C10A C8A H8A 127.3 . . ? C6A C8A H8A 127.3 . . ? C10B C8B C6B 105.3(5) . . ? C10B C8B H8B 127.4 . . ? C6B C8B H8B 127.4 . . ? C11A C9A C7A 104.8(5) . . ? C11A C9A H9A 127.6 . . ? C7A C9A H9A 127.6 . . ? C11B C9B C7B 106.9(5) . . ? C11B C9B H9B 126.5 . . ? C7B C9B H9B 126.5 . . ? N7A C10A C8A 107.2(5) . . ? N7A C10A H10A 126.4 . . ? C8A C10A H10A 126.4 . . ? N7B C10B C8B 108.8(6) . . ? N7B C10B H10B 125.6 . . ? C8B C10B H10B 125.6 . . ? N8A C11A C9A 108.3(5) . . ? N8A C11A H11A 125.8 . . ? C9A C11A H11A 125.8 . . ? C9B C11B N8B 106.1(5) . . ? C9B C11B H11B 127.0 . . ? N8B C11B H11B 127.0 . . ? N4A C12A C14A 122.8(5) . . ? N4A C12A H12A 118.6 . . ? C14A C12A H12A 118.6 . . ? N4B C12B C14B 123.2(4) . . ? N4B C12B H12B 118.4 . . ? C14B C12B H12B 118.4 . . ? N4A C13A C15A 124.0(4) . . ? N4A C13A H13A 118.0 . . ? C15A C13A H13A 118.0 . . ? N4B C13B C15B 123.0(5) . . ? N4B C13B H13B 118.5 . . ? C15B C13B H13B 118.5 . . ? C16A C14A C12A 119.2(5) . . ? C16A C14A H14A 120.4 . . ? C12A C14A H14A 120.4 . . ? C12B C14B C16B 119.2(5) . . ? C12B C14B H14B 120.4 . . ? C16B C14B H14B 120.4 . . ? C13A C15A C16A 118.9(4) . . ? C13A C15A H15A 120.6 . . ? C16A C15A H15A 120.5 . . ? C16B C15B C13B 118.8(5) . . ? C16B C15B H15B 120.6 . . ? C13B C15B H15B 120.6 . . ? C15A C16A C14A 118.0(5) . . ? C15A C16A C16B 120.8(5) . . ? C14A C16A C16B 121.2(5) . . ? C15B C16B C14B 118.3(5) . . ? C15B C16B C16A 120.7(6) . . ? C14B C16B C16A 121.0(6) . . ? N5A C17A S1A 178.4(5) . . ? N5B C17B S1B 176.5(5) . . ? N6A C18A S2A 177.3(5) . . ? N6B C18B S2B 179.0(4) . . ? N5C Fe3 N1C 95.09(16) . . ? N5C Fe3 N4C 91.39(17) . . ? N1C Fe3 N4C 172.02(17) . . ? N5C Fe3 N6C 175.90(17) . . ? N1C Fe3 N6C 83.61(18) . . ? N4C Fe3 N6C 89.61(17) . . ? N5C Fe3 N2C 93.64(16) . . ? N1C Fe3 N2C 74.92(17) . . ? N4C Fe3 N2C 109.36(18) . . ? N6C Fe3 N2C 89.78(17) . . ? N5C Fe3 N3C 92.41(16) . . ? N1C Fe3 N3C 74.01(17) . . ? N4C Fe3 N3C 101.11(17) . . ? N6C Fe3 N3C 83.50(17) . . ? N2C Fe3 N3C 148.75(17) . . ? N6D Fe4 N1D 95.99(16) . . ? N6D Fe4 N5D 174.38(17) . . ? N1D Fe4 N5D 82.77(18) . . ? N6D Fe4 N4D 92.89(17) . . ? N1D Fe4 N4D 170.37(18) . . ? N5D Fe4 N4D 88.03(18) . . ? N6D Fe4 N3D 94.11(16) . . ? N1D Fe4 N3D 75.05(17) . . ? N5D Fe4 N3D 90.87(17) . . ? N4D Fe4 N3D 108.07(18) . . ? N6D Fe4 N2D 90.41(16) . . ? N1D Fe4 N2D 73.77(16) . . ? N5D Fe4 N2D 83.98(17) . . ? N4D Fe4 N2D 102.50(17) . . ? N3D Fe4 N2D 148.79(16) . . ? C5C N1C C4C 119.2(5) . . ? C5C N1C Fe3 121.2(4) . . ? C4C N1C Fe3 119.5(4) . . ? C4D N1D C5D 118.5(5) . . ? C4D N1D Fe4 121.1(4) . . ? C5D N1D Fe4 119.6(4) . . ? N7C N2C C6C 104.8(4) . . ? N7C N2C Fe3 140.0(3) . . ? C6C N2C Fe3 115.0(4) . . ? C6D N2D N7D 104.8(5) . . ? C6D N2D Fe4 115.7(4) . . ? N7D N2D Fe4 139.3(3) . . ? N8C N3C C7C 104.5(4) . . ? N8C N3C Fe3 139.6(3) . . ? C7C N3C Fe3 114.9(4) . . ? N8D N3D C7D 103.9(4) . . ? N8D N3D Fe4 140.5(3) . . ? C7D N3D Fe4 115.2(4) . . ? C12C N4C C13C 117.1(4) . . ? C12C N4C Fe3 119.6(4) . . ? C13C N4C Fe3 122.8(4) . . ? C13D N4D C12D 116.9(4) . . ? C13D N4D Fe4 119.6(4) . . ? C12D N4D Fe4 122.8(4) . . ? C17C N5C Fe3 177.2(4) . . ? C17D N5D Fe4 154.3(4) . . ? C18C N6C Fe3 154.4(4) . . ? C18D N6D Fe4 164.6(4) . . ? N2C N7C C10C 112.5(4) . . ? N2C N7C H7CN 123.8 . . ? C10C N7C H7CN 123.8 . . ? C10D N7D N2D 111.9(4) . . ? C10D N7D H7DN 124.0 . . ? N2D N7D H7DN 124.0 . . ? N3C N8C C11C 112.3(4) . . ? N3C N8C H8CN 123.8 . . ? C11C N8C H8CN 123.8 . . ? C11D N8D N3D 112.4(4) . . ? C11D N8D H8DN 123.8 . . ? N3D N8D H8DN 123.8 . . ? C2C C1C C3C 119.3(5) . . ? C2C C1C H1C 120.3 . . ? C3C C1C H1C 120.3 . . ? C3D C1D C2D 120.3(5) . . ? C3D C1D H1D 119.9 . . ? C2D C1D H1D 119.9 . . ? C1C C2C C4C 117.7(5) . . ? C1C C2C H2C 121.1 . . ? C4C C2C H2C 121.1 . . ? C4D C2D C1D 117.9(6) . . ? C4D C2D H2D 121.1 . . ? C1D C2D H2D 121.1 . . ? C5C C3C C1C 118.3(5) . . ? C5C C3C H3C 120.8 . . ? C1C C3C H3C 120.8 . . ? C1D C3D C5D 116.7(5) . . ? C1D C3D H3D 121.7 . . ? C5D C3D H3D 121.7 . . ? N1C C4C C2C 122.0(5) . . ? N1C C4C C6C 113.8(5) . . ? C2C C4C C6C 124.2(5) . . ? N1D C4D C2D 123.3(5) . . ? N1D C4D C6D 113.4(5) . . ? C2D C4D C6D 123.3(5) . . ? N1C C5C C3C 123.1(5) . . ? N1C C5C C7C 114.1(5) . . ? C3C C5C C7C 122.8(5) . . ? N1D C5D C3D 123.1(5) . . ? N1D C5D C7D 112.9(5) . . ? C3D C5D C7D 124.0(5) . . ? N2C C6C C8C 111.2(5) . . ? N2C C6C C4C 116.6(5) . . ? C8C C6C C4C 132.3(5) . . ? N2D C6D C8D 111.3(5) . . ? N2D C6D C4D 116.0(5) . . ? C8D C6D C4D 132.4(5) . . ? N3C C7C C9C 111.9(5) . . ? N3C C7C C5C 115.6(5) . . ? C9C C7C C5C 132.3(5) . . ? N3D C7D C9D 112.2(5) . . ? N3D C7D C5D 116.8(5) . . ? C9D C7D C5D 131.0(5) . . ? C6C C8C C10C 103.9(5) . . ? C6C C8C H8C 128.0 . . ? C10C C8C H8C 128.0 . . ? C10D C8D C6D 104.3(5) . . ? C10D C8D H8D 127.8 . . ? C6D C8D H8D 127.8 . . ? C11C C9C C7C 104.6(5) . . ? C11C C9C H9C 127.7 . . ? C7C C9C H9C 127.7 . . ? C7D C9D C11D 103.6(5) . . ? C7D C9D H9D 128.2 . . ? C11D C9D H9D 128.2 . . ? N7C C10C C8C 107.6(5) . . ? N7C C10C H10C 126.2 . . ? C8C C10C H10C 126.2 . . ? N7D C10D C8D 107.6(5) . . ? N7D C10D H10D 126.2 . . ? C8D C10D H10D 126.2 . . ? N8C C11C C9C 106.8(5) . . ? N8C C11C H11C 126.6 . . ? C9C C11C H11C 126.6 . . ? N8D C11D C9D 107.9(5) . . ? N8D C11D H11D 126.1 . . ? C9D C11D H11D 126.1 . . ? N4C C12C C14C 124.0(5) . . ? N4C C12C H12C 118.0 . . ? C14C C12C H12C 118.0 . . ? N4D C12D C14D 123.9(5) . . ? N4D C12D H12D 118.0 . . ? C14D C12D H12D 118.0 . . ? N4C C13C C15C 122.7(5) . . ? N4C C13C H13C 118.7 . . ? C15C C13C H13C 118.7 . . ? N4D C13D C15D 123.1(5) . . ? N4D C13D H13D 118.5 . . ? C15D C13D H13D 118.5 . . ? C12C C14C C16C 119.4(5) . . ? C12C C14C H14C 120.3 . . ? C16C C14C H14C 120.3 . . ? C12D C14D C16D 119.4(6) . . ? C12D C14D H14D 120.3 . . ? C16D C14D H14D 120.3 . . ? C13C C15C C16C 119.6(5) . . ? C13C C15C H15C 120.2 . . ? C16C C15C H15C 120.2 . . ? C13D C15D C16D 119.5(5) . . ? C13D C15D H15D 120.2 . . ? C16D C15D H15D 120.2 . . ? C14C C16C C15C 116.9(5) . . ? C14C C16C C16D 121.2(6) . . ? C15C C16C C16D 121.9(6) . . ? C14D C16D C15D 117.1(5) . . ? C14D C16D C16C 122.4(6) . . ? C15D C16D C16C 120.6(5) . . ? N5C C17C S1C 177.7(5) . . ? N5D C17D S1D 171.4(5) . . ? N6C C18C S2C 177.1(5) . . ? N6D C18D S2D 178.1(5) . . ? C1M O1M H1O 109.5 . . ? O1M C1M H13M 109.5 . . ? O1M C1M H11M 109.5 . . ? H13M C1M H11M 109.5 . . ? O1M C1M H12M 109.5 . . ? H13M C1M H12M 109.5 . . ? H11M C1M H12M 109.5 . . ? C2M O2M H2O 109.5 . . ? O2M C2M H22M 109.5 . . ? O2M C2M H23M 109.5 . . ? H22M C2M H23M 109.5 . . ? O2M C2M H21M 109.5 . . ? H22M C2M H21M 109.5 . . ? H23M C2M H21M 109.5 . . ? C3M O3M H3O 109.5 . . ? O3M C3M H33M 109.5 . . ? O3M C3M H31M 109.5 . . ? H33M C3M H31M 109.5 . . ? O3M C3M H32M 109.5 . . ? H33M C3M H32M 109.5 . . ? H31M C3M H32M 109.5 . . ? C4M O4M H4O 109.5 . . ? O4M C4M H43M 109.5 . . ? O4M C4M H41M 109.5 . . ? H43M C4M H41M 109.5 . . ? O4M C4M H42M 109.5 . . ? H43M C4M H42M 109.5 . . ? H41M C4M H42M 109.5 . . ? N3B C7B C9B 108.9(5) . . ? N3B C7B C5B 121.4(6) . . ? C9B C7B C5B 129.7(5) . . ? _diffrn_measured_fraction_theta_max 0.861 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 1.353 _refine_diff_density_min -0.663 _refine_diff_density_rms 0.093 # Attachment 'phaseII.cif' data_febppncs _database_code_depnum_ccdc_archive 'CCDC 740070' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C152 H136 Fe8 N64 O8 S16' _chemical_formula_weight 3947.01 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 Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 30.958(3) _cell_length_b 16.109(1) _cell_length_c 19.613(2) _cell_angle_alpha 90.000 _cell_angle_beta 117.500(5) _cell_angle_gamma 90.000 _cell_volume 8676(4) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 35986 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour red-brown _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.511 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4048 _exptl_absorpt_coefficient_mu 0.917 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.712 _exptl_absorpt_correction_T_max 0.871 _exptl_absorpt_process_details scalepack _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f scans, and \w scans with \k' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12014 _diffrn_reflns_av_R_equivalents 0.0859 _diffrn_reflns_av_sigmaI/netI 0.0343 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 26.37 _reflns_number_total 12013 _reflns_number_gt 10753 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD Server Software (Nonius, 1997)' _computing_cell_refinement 'KappaCCD Server Software (Nonius, 1997)' _computing_data_reduction DENZO-SMN _computing_structure_solution 'Shelxs-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997) and Mercury (CCDC)' _computing_publication_material 'ORTEP-3 (Farrugia, 1997) and Mercury (CCDC)' _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^)+(0.0454P)^2^+7.7178P] 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 0.00 _refine_ls_number_reflns 12013 _refine_ls_number_parameters 1029 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0416 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0972 _refine_ls_wR_factor_gt 0.0905 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe2A Fe 0.19860(7) 0.32525(4) 0.97212(10) 0.01960(17) Uani 1 1 d . . . Fe2B Fe 0.20083(7) 0.81787(4) 0.97778(10) 0.01866(16) Uani 1 1 d . . . Fe1B Fe -0.05073(7) 0.92842(5) 0.34138(10) 0.01918(17) Uani 1 1 d . . . Fe1A Fe -0.05611(7) 0.42894(5) 0.33791(10) 0.01972(17) Uani 1 1 d . . . S2B S -0.18701(9) 1.06294(10) 0.35696(14) 0.0336(3) Uani 1 1 d . . . S1A S 0.06039(9) 0.35317(12) 0.24952(13) 0.0346(3) Uani 1 1 d . . . S3B S 0.33502(9) 0.68344(10) 0.95430(14) 0.0334(3) Uani 1 1 d . . . S4A S 0.08432(9) 0.39425(13) 1.06818(14) 0.0389(4) Uani 1 1 d . . . S4B S 0.08561(9) 0.90356(12) 1.06740(13) 0.0338(3) Uani 1 1 d . . . S1B S 0.06296(9) 0.84974(12) 0.24467(13) 0.0365(4) Uani 1 1 d . . . S2A S -0.18623(9) 0.57780(10) 0.35919(14) 0.0341(3) Uani 1 1 d . . . S3A S 0.33058(9) 0.17553(10) 0.95914(14) 0.0350(4) Uani 1 1 d . . . N3B N -0.0840(2) 0.9545(3) 0.2209(3) 0.0195(9) Uani 1 1 d . . . N11A N 0.2308(2) 0.2964(3) 1.0926(3) 0.0188(9) Uani 1 1 d . . . N3A N -0.0846(2) 0.4527(3) 0.2182(3) 0.0201(9) Uani 1 1 d . . . C27B C 0.2596(2) 0.8499(4) 1.1496(3) 0.0198(10) Uani 1 1 d . . . C22A C 0.1882(2) 0.1709(4) 1.0524(4) 0.0234(12) Uani 1 1 d . . . N2B N -0.0953(2) 0.8191(3) 0.2831(3) 0.0209(10) Uani 1 1 d . . . N7A N -0.1137(2) 0.4810(3) 0.3508(3) 0.0296(11) Uani 1 1 d . . . O1B O -0.0774 0.6837 0.4544 0.0372(6) Uani 1 1 d . . . H30B H -0.1049 0.6877 0.4503 0.056 Uiso 1 1 calc R . . N5A N 0.0027 0.6104 0.3732 0.030 Uani 1 1 d D . . C27A C 0.2567(2) 0.3574(4) 1.1436(3) 0.0228(11) Uani 1 1 d . . . C28A C 0.2609(2) 0.4327(3) 1.1085(3) 0.0195(11) Uani 1 1 d . . . N11B N 0.23071(19) 0.7916(3) 1.0983(3) 0.0168(9) Uani 1 1 d . . . N2A N -0.0975(2) 0.3186(3) 0.2789(3) 0.0224(10) Uani 1 1 d . . . N16A N 0.1551(2) 0.3537(3) 0.8518(3) 0.0257(9) Uani 1 1 d . . . N5B N 0.0093 1.1083 0.3732 0.027 Uani 1 1 d D . . N13B N 0.2544 1.0032 1.0158 0.024 Uani 1 1 d D . . C23B C 0.2189(2) 0.7235(4) 1.1209(3) 0.0212(11) Uani 1 1 d . . . C24B C 0.2388(2) 0.7029(4) 1.2000(4) 0.0235(11) Uani 1 1 d . . . H16B H 0.2320 0.6524 1.2160 0.028 Uiso 1 1 calc R . . C12A C 0.0271(2) 0.3714(3) 0.2941(3) 0.0229(11) Uani 1 1 d . . . C23A C 0.2209(2) 0.2269(4) 1.1153(3) 0.0203(11) Uani 1 1 d . . . N6A N 0.0054(2) 0.3828(3) 0.3267(3) 0.0262(10) Uani 1 1 d . . . O2B O 0.2271 1.0230 0.8650 0.0474(8) Uani 1 1 d . . . H34B H 0.2533 1.0133 0.8656 0.071 Uiso 1 1 calc R . . N10B N 0.17161(19) 0.6951(3) 0.9880(3) 0.0214(9) Uani 1 1 d . . . N1B N -0.1064 0.7425 0.2997 0.027 Uani 1 1 d D . . N13A N 0.2486 0.5131 1.0108 0.022 Uani 1 1 d D . . N12A N 0.2403(2) 0.4377(3) 1.0298(3) 0.0206(10) Uani 1 1 d . . . N7B N -0.10656(19) 0.9803(3) 0.3593(3) 0.0286(10) Uani 1 1 d . . . C5B C -0.1333(2) 0.9129(4) 0.0918(3) 0.0228(11) Uani 1 1 d . . . H3B H -0.1533 0.8732 0.0572 0.027 Uiso 1 1 calc R . . N6B N 0.0075(2) 0.8815(3) 0.3208(3) 0.0254(10) Uani 1 1 d . . . C36A C 0.1263(3) 0.3202(3) 0.7183(4) 0.0288(12) Uani 1 1 d . . . H25A H 0.1306 0.2903 0.6813 0.035 Uiso 1 1 calc R . . N15B N 0.1414(2) 0.8682(3) 0.9922(3) 0.0262(10) Uani 1 1 d . . . N15A N 0.1394(2) 0.3675(3) 0.9907(3) 0.0291(11) Uani 1 1 d . . . C4B C -0.1113(2) 0.8987(3) 0.1706(3) 0.0182(10) Uani 1 1 d . . . N9A N 0.1402 0.1405 0.9320 0.026 Uani 1 1 d D . . C13A C -0.1441(2) 0.5212(3) 0.3546(3) 0.0206(11) Uani 1 1 d . . . N14B N 0.2585(2) 0.7635(3) 0.9642(3) 0.0297(11) Uani 1 1 d . . . N8B N -0.00705(17) 0.9000(3) 0.4632(3) 0.0248(9) Uani 1 1 d . . . N4A N -0.0273(2) 0.5531(3) 0.3314(3) 0.0262(10) Uani 1 1 d . . . C16A C 0.0500(2) 0.3835(3) 0.6142(3) 0.0226(10) Uani 1 1 d . . . N4B N -0.02262(19) 1.0530(3) 0.3326(3) 0.0225(9) Uani 1 1 d . . . C19B C -0.0439 0.7034 0.5278 0.0484(11) Uani 1 1 d . . . H29B H -0.0117 0.6958 0.5333 0.073 Uiso 1 1 calc R . . H28B H -0.0484 0.6680 0.5634 0.073 Uiso 1 1 calc R . . H27B H -0.0481 0.7602 0.5382 0.073 Uiso 1 1 calc R . . C16B C 0.0593(2) 0.8776(4) 0.6188(3) 0.0222(10) Uani 1 1 d . . . C31B C 0.2902(2) 0.7315(4) 0.9596(3) 0.0234(12) Uani 1 1 d . . . N9B N 0.1354 0.6401 0.9384 0.028 Uani 1 1 d D . . C22B C 0.1836(2) 0.6697(4) 1.0590(4) 0.0234(11) Uani 1 1 d . . . C12B C 0.0292(2) 0.8694(4) 0.2880(3) 0.0236(11) Uani 1 1 d . . . C24A C 0.2391(3) 0.2072(4) 1.1939(4) 0.0269(13) Uani 1 1 d . . . H16A H 0.2334 0.1558 1.2098 0.032 Uiso 1 1 calc R . . C30B C 0.2827(2) 1.0487(4) 1.0819(4) 0.0290(12) Uani 1 1 d . . . H20B H 0.2949 1.1019 1.0838 0.035 Uiso 1 1 calc R . . C32A C 0.1164(2) 0.3780(3) 1.0237(3) 0.0203(11) Uani 1 1 d . . . N8A N -0.01675(17) 0.4035(3) 0.4592(3) 0.0243(9) Uani 1 1 d . . . N1A N -0.1084 0.2414 0.2957 0.026 Uani 1 1 d D . . C25B C 0.2691(3) 0.7617(4) 1.2531(4) 0.0286(12) Uani 1 1 d . . . H17B H 0.2830 0.7502 1.3055 0.034 Uiso 1 1 calc R . . N14A N 0.2559(2) 0.2751(3) 0.9549(3) 0.0302(11) Uani 1 1 d . . . C26B C 0.2787(2) 0.8364(4) 1.2285(3) 0.0261(11) Uani 1 1 d . . . H18B H 0.2974 0.8769 1.2637 0.031 Uiso 1 1 calc R . . C29A C 0.2829(2) 0.5107(4) 1.1389(4) 0.0253(11) Uani 1 1 d . . . H19A H 0.2992 0.5256 1.1905 0.030 Uiso 1 1 calc R . . N12B N 0.2444(2) 0.9286(3) 1.0351(3) 0.0212(10) Uani 1 1 d . . . N16B N 0.1608(2) 0.8438(3) 0.8571(3) 0.0266(10) Uani 1 1 d . . . C36B C 0.1282(2) 0.7997(4) 0.7258(4) 0.0318(12) Uani 1 1 d . . . H25B H 0.1283 0.7617 0.6901 0.038 Uiso 1 1 calc R . . C28B C 0.2650(2) 0.9247(3) 1.1138(3) 0.0169(10) Uani 1 1 d . . . C9B C -0.0386(2) 1.0795(3) 0.2585(4) 0.0215(11) Uani 1 1 d . . . C37B C 0.1599(2) 0.7894(3) 0.8033(3) 0.0262(10) Uani 1 1 d . . . H26B H 0.1811 0.7443 0.8188 0.031 Uiso 1 1 calc R . . C20A C 0.1367(2) 0.0777(3) 0.9765(4) 0.0305(12) Uani 1 1 d . . . H14A H 0.1172 0.0308 0.9576 0.037 Uiso 1 1 calc R . . C2B C -0.1413(3) 0.7476(4) 0.1749(4) 0.0273(12) Uani 1 1 d . . . H2B H -0.1592 0.7347 0.1230 0.033 Uiso 1 1 calc R . . N10A N 0.17376(19) 0.1984(3) 0.9816(3) 0.0231(10) Uani 1 1 d . . . C14A C -0.0143(2) 0.4568(4) 0.5125(4) 0.0305(11) Uani 1 1 d . . . H10A H -0.0361 0.5009 0.4970 0.037 Uiso 1 1 calc R . . C17B C 0.06573(15) 0.8355(3) 0.5611(2) 0.0259(9) Uani 1 1 d . . . H12B H 0.0917 0.7993 0.5735 0.031 Uiso 1 1 calc R . . C26A C 0.2744(2) 0.3445(4) 1.2225(3) 0.0267(11) Uani 1 1 d . . . H18A H 0.2913 0.3860 1.2578 0.032 Uiso 1 1 calc R . . C5A C -0.1280(2) 0.4084(4) 0.0889(3) 0.0271(12) Uani 1 1 d . . . H3A H -0.1465 0.3680 0.0537 0.032 Uiso 1 1 calc R . . C8A C -0.0736(2) 0.5271(3) 0.1941(3) 0.0209(11) Uani 1 1 d . . . C20B C 0.1282(2) 0.5815(3) 0.9830(4) 0.0335(13) Uani 1 1 d . . . H14B H 0.1065 0.5372 0.9643 0.040 Uiso 1 1 calc R . . C32B C 0.1182(2) 0.8823(3) 1.0248(3) 0.0194(10) Uani 1 1 d . . . C4A C -0.1096(2) 0.3951(3) 0.1675(3) 0.0182(10) Uani 1 1 d . . . C8B C -0.0737(2) 1.0292(3) 0.1958(3) 0.0200(11) Uani 1 1 d . . . C34A C 0.0847(2) 0.4191(3) 0.7530(3) 0.0420(14) Uani 1 1 d . . . H24A H 0.0600 0.4581 0.7407 0.050 Uiso 1 1 calc R . . C6B C -0.1244(2) 0.9892(4) 0.0662(3) 0.0244(11) Uani 1 1 d . . . H4B H -0.1389 1.0012 0.0140 0.029 Uiso 1 1 calc R . . C18A C 0.01159(18) 0.3365(3) 0.4827(3) 0.0324(10) Uani 1 1 d . . . H13A H 0.0086 0.2966 0.4466 0.039 Uiso 1 1 calc R . . C11B C 0.0177(2) 1.1679(4) 0.3340(4) 0.0316(12) Uani 1 1 d . . . H7B H 0.0400 1.2112 0.3535 0.038 Uiso 1 1 calc R . . C25A C 0.2660(3) 0.2686(4) 1.2465(4) 0.0328(13) Uani 1 1 d . . . H17A H 0.2785 0.2581 1.2989 0.039 Uiso 1 1 calc R . . C3A C -0.1166(2) 0.3172(3) 0.2035(4) 0.0239(12) Uani 1 1 d . . . C7B C -0.0938(3) 1.0465(4) 0.1192(4) 0.0268(12) Uani 1 1 d . . . H5B H -0.0871 1.0966 0.1026 0.032 Uiso 1 1 calc R . . C9A C -0.0411(2) 0.5794(3) 0.2580(4) 0.0212(11) Uani 1 1 d . . . C21A C 0.1658(2) 0.0939(4) 1.0520(4) 0.0293(11) Uani 1 1 d . . . H15A H 0.1700 0.0618 1.0941 0.035 Uiso 1 1 calc R . . C31A C 0.2869(2) 0.2359(4) 0.9566(3) 0.0249(13) Uani 1 1 d . . . C17A C 0.0456(2) 0.3237(3) 0.5593(3) 0.0357(12) Uani 1 1 d . . . H12A H 0.0650 0.2763 0.5737 0.043 Uiso 1 1 calc R . . C6A C -0.1180(2) 0.4832(4) 0.0645(3) 0.0290(12) Uani 1 1 d . . . H4A H -0.1303 0.4937 0.0122 0.035 Uiso 1 1 calc R . . C15A C 0.0187(2) 0.4509(3) 0.5896(3) 0.0261(11) Uani 1 1 d . . . H11A H 0.0198 0.4913 0.6242 0.031 Uiso 1 1 calc R . . C18B C 0.03202(19) 0.8496(3) 0.4852(3) 0.0351(11) Uani 1 1 d . . . H13B H 0.0366 0.8228 0.4470 0.042 Uiso 1 1 calc R . . O1A O -0.0826 0.2163 0.4502 0.0676(12) Uani 1 1 d . . . H30A H -0.1069 0.2301 0.4542 0.101 Uiso 1 1 calc R . . C7A C -0.0898(3) 0.5426(4) 0.1176(4) 0.0286(13) Uani 1 1 d . . . H5A H -0.0820 0.5921 0.1015 0.034 Uiso 1 1 calc R . . C2A C -0.1388(2) 0.2433(4) 0.1712(4) 0.0278(12) Uani 1 1 d . . . H2A H -0.1546 0.2290 0.1194 0.033 Uiso 1 1 calc R . . C34B C 0.09983(18) 0.9221(3) 0.7562(3) 0.0340(10) Uani 1 1 d . . . H24B H 0.0808 0.9699 0.7421 0.041 Uiso 1 1 calc R . . C37A C 0.1589(2) 0.3101(4) 0.7955(3) 0.0325(12) Uani 1 1 d . . . H26A H 0.1843 0.2722 0.8092 0.039 Uiso 1 1 calc R . . C29B C 0.2895(2) 1.0005(4) 1.1441(4) 0.0260(11) Uani 1 1 d . . . H19B H 0.3068 1.0148 1.1957 0.031 Uiso 1 1 calc R . . C14B C -0.0132(2) 0.9357(3) 0.5192(3) 0.0281(11) Uani 1 1 d . . . H10B H -0.0409 0.9678 0.5057 0.034 Uiso 1 1 calc R . . C21B C 0.1575(2) 0.5978(4) 1.0588(3) 0.0275(11) Uani 1 1 d . . . H15B H 0.1599 0.5682 1.1010 0.033 Uiso 1 1 calc R . . C10B C -0.0138(2) 1.1512(4) 0.2582(4) 0.0312(12) Uani 1 1 d . . . H6B H -0.0177 1.1818 0.2155 0.037 Uiso 1 1 calc R . . C13B C -0.1401(2) 1.0155(4) 0.3586(3) 0.0218(11) Uani 1 1 d . . . C35B C 0.0961(2) 0.8666(4) 0.7011(3) 0.0252(11) Uani 1 1 d . . . C30A C 0.2751(2) 0.5596(4) 1.0766(4) 0.0284(12) Uani 1 1 d . . . H20A H 0.2857 0.6140 1.0784 0.034 Uiso 1 1 calc R . . C10A C -0.0178(3) 0.6524(4) 0.2585(4) 0.0356(13) Uani 1 1 d . . . H6A H -0.0211 0.6833 0.2162 0.043 Uiso 1 1 calc R . . C1B C -0.1327(3) 0.6982(4) 0.2377(4) 0.0284(12) Uani 1 1 d . . . H1B H -0.1435 0.6441 0.2364 0.034 Uiso 1 1 calc R . . C19A C -0.0540 0.1684 0.5104 0.0610(15) Uani 1 1 d . . . H29A H -0.0263 0.1506 0.5047 0.091 Uiso 1 1 calc R . . H28A H -0.0721 0.1208 0.5123 0.091 Uiso 1 1 calc R . . H27A H -0.0433 0.1998 0.5571 0.091 Uiso 1 1 calc R . . C35A C 0.0872(2) 0.3749(4) 0.6958(3) 0.0245(11) Uani 1 1 d . . . C15B C 0.0192(3) 0.9280(4) 0.5961(4) 0.0331(13) Uani 1 1 d . . . H11B H 0.0139 0.9568 0.6326 0.040 Uiso 1 1 calc R . . C33A C 0.1178(2) 0.4072(3) 0.8284(3) 0.0362(11) Uani 1 1 d . . . H23A H 0.1142 0.4381 0.8656 0.043 Uiso 1 1 calc R . . C1A C -0.1321(3) 0.1953(4) 0.2339(4) 0.0290(12) Uani 1 1 d . . . H1A H -0.1424 0.1408 0.2327 0.035 Uiso 1 1 calc R . . C11A C 0.0117(3) 0.6700(4) 0.3355(4) 0.0401(14) Uani 1 1 d . . . H7A H 0.0332 0.7143 0.3560 0.048 Uiso 1 1 calc R . . C3B C -0.1171(2) 0.8206(3) 0.2076(4) 0.0231(12) Uani 1 1 d . . . C38B C 0.1978 1.0704 0.7996 0.079(2) Uani 1 1 d . . . H31B H 0.1652 1.0723 0.7931 0.118 Uiso 1 1 calc R . . H32B H 0.1978 1.0456 0.7550 0.118 Uiso 1 1 calc R . . H33B H 0.2106 1.1258 0.8060 0.118 Uiso 1 1 calc R . . O2A O 0.2267 0.5560 0.8634 0.0843(15) Uani 1 1 d . . . H34A H 0.2520 0.5349 0.8679 0.127 Uiso 1 1 calc R . . C33B C 0.1314(2) 0.9080(3) 0.8323(3) 0.0404(14) Uani 1 1 d . . . H23B H 0.1319 0.9461 0.8683 0.048 Uiso 1 1 calc R . . C38A C 0.1905 0.5502 0.7862 0.0441(10) Uani 1 1 d . . . H31A H 0.1589 0.5516 0.7840 0.066 Uiso 1 1 calc R . . H32A H 0.1944 0.4991 0.7645 0.066 Uiso 1 1 calc R . . H33A H 0.1937 0.5961 0.7575 0.066 Uiso 1 1 calc R . . H22A H 0.2391 0.5252 0.9659 0.337 Uiso 1 1 d D . . H21A H 0.1235 0.1465 0.8825 0.097 Uiso 1 1 d D . . H8B H -0.0930 0.7277 0.3478 0.000 Uiso 1 1 d D . . H8A H -0.0970 0.2235 0.3436 0.000 Uiso 1 1 d D . . H9A H 0.0204 0.6061 0.4281 0.016 Uiso 1 1 d D . . H9B H 0.0248 1.1022 0.4306 0.013 Uiso 1 1 d D . . H22B H 0.2394 1.0215 0.9640 0.586 Uiso 1 1 d D . . H21B H 0.1189 0.6450 0.8819 0.108 Uiso 1 1 d 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 Fe2A 0.0205(3) 0.0217(3) 0.0153(4) -0.0002(3) 0.0072(3) -0.0007(3) Fe2B 0.0191(3) 0.0208(3) 0.0134(3) -0.0004(3) 0.0052(3) -0.0002(3) Fe1B 0.0166(4) 0.0244(3) 0.0142(3) -0.0017(2) 0.0050(3) -0.0018(3) Fe1A 0.0167(4) 0.0248(3) 0.0142(3) -0.0027(2) 0.0041(3) -0.0003(3) S2B 0.0273(6) 0.0415(7) 0.0301(6) 0.0070(5) 0.0116(5) 0.0137(6) S1A 0.0334(8) 0.0422(8) 0.0343(7) -0.0027(6) 0.0209(6) 0.0008(6) S3B 0.0302(7) 0.0422(7) 0.0287(6) 0.0096(5) 0.0141(5) 0.0139(5) S4A 0.0348(8) 0.0511(9) 0.0381(8) -0.0021(7) 0.0230(7) 0.0050(7) S4B 0.0324(7) 0.0403(7) 0.0351(7) -0.0047(6) 0.0210(6) -0.0012(6) S1B 0.0349(8) 0.0464(8) 0.0369(8) -0.0056(6) 0.0240(7) -0.0007(6) S2A 0.0295(7) 0.0388(6) 0.0329(7) 0.0080(5) 0.0136(5) 0.0122(5) S3A 0.0284(7) 0.0406(6) 0.0334(7) 0.0095(5) 0.0122(6) 0.0114(5) N3B 0.014(2) 0.021(2) 0.020(2) 0.0040(16) 0.0046(18) 0.0023(16) N11A 0.017(2) 0.024(2) 0.014(2) -0.0037(16) 0.0064(17) 0.0012(17) N3A 0.014(2) 0.021(2) 0.020(2) 0.0018(16) 0.0043(18) 0.0012(16) C27B 0.012(2) 0.027(2) 0.017(2) -0.0033(18) 0.0045(17) 0.0010(18) C22A 0.022(2) 0.021(2) 0.027(3) -0.0022(18) 0.011(2) 0.0010(18) N2B 0.021(2) 0.0169(19) 0.026(2) 0.0013(14) 0.0116(18) -0.0022(14) N7A 0.029(2) 0.034(2) 0.0220(19) -0.0059(16) 0.0083(16) 0.0005(17) O1B 0.0346(16) 0.0458(16) 0.0314(14) 0.0036(12) 0.0153(13) -0.0067(13) N5A 0.023 0.031 0.020 -0.008 -0.003 -0.004 C27A 0.016(2) 0.033(3) 0.018(2) -0.0048(19) 0.0065(18) 0.0007(19) C28A 0.013(2) 0.025(2) 0.015(2) -0.0092(16) 0.0018(17) 0.0003(16) N11B 0.016(2) 0.020(2) 0.0123(19) -0.0028(15) 0.0051(16) -0.0004(16) N2A 0.022(2) 0.021(2) 0.026(2) 0.0022(14) 0.0121(19) -0.0007(15) N16A 0.034(2) 0.021(2) 0.0196(19) -0.0020(15) 0.0099(15) -0.0021(16) N5B 0.028 0.029 0.017 -0.006 0.005 -0.004 N13B 0.025 0.020 0.032 -0.003 0.016 -0.005 C23B 0.012(2) 0.030(2) 0.019(2) -0.0029(18) 0.0051(18) 0.0061(18) C24B 0.025(3) 0.024(2) 0.021(2) 0.0041(19) 0.010(2) 0.0011(19) C12A 0.022(3) 0.020(2) 0.022(2) 0.0010(19) 0.005(2) 0.0042(19) C23A 0.013(2) 0.031(3) 0.015(2) 0.0029(18) 0.0051(17) 0.0060(18) N6A 0.022(2) 0.033(2) 0.022(2) 0.0016(18) 0.0084(18) 0.0019(19) O2B 0.0340(17) 0.072(2) 0.0396(17) 0.0155(15) 0.0196(14) 0.0089(16) N10B 0.0186(19) 0.0182(18) 0.018(2) -0.0059(15) 0.0004(15) -0.0057(15) N1B 0.031 0.028 0.020 0.004 0.012 -0.004 N13A 0.019 0.020 0.027 0.001 0.010 0.001 N12A 0.021(2) 0.024(2) 0.015(2) 0.0012(14) 0.0064(16) 0.0018(15) N7B 0.023(2) 0.037(2) 0.0246(19) -0.0053(16) 0.0101(16) 0.0030(17) C5B 0.019(2) 0.029(2) 0.019(2) -0.0068(17) 0.0083(17) -0.0012(17) N6B 0.022(2) 0.033(2) 0.022(2) 0.0052(18) 0.0099(18) 0.0013(19) C36A 0.029(3) 0.036(3) 0.022(2) -0.0027(18) 0.0120(19) 0.002(2) N15B 0.021(2) 0.028(2) 0.024(2) -0.0002(18) 0.0059(18) 0.0041(18) N15A 0.026(2) 0.033(3) 0.024(2) 0.0035(19) 0.0076(19) 0.008(2) C4B 0.017(2) 0.019(2) 0.017(2) -0.0006(17) 0.0064(18) 0.0005(17) N9A 0.030 0.022 0.023 -0.007 0.010 -0.007 C13A 0.025(3) 0.017(2) 0.016(2) 0.0024(17) 0.0066(19) 0.0005(19) N14B 0.028(2) 0.034(2) 0.026(2) -0.0017(16) 0.0114(16) 0.0026(17) N8B 0.0223(19) 0.035(2) 0.0138(17) -0.0017(15) 0.0056(14) -0.0038(16) N4A 0.027(2) 0.028(2) 0.021(2) 0.0012(17) 0.0096(18) 0.0021(17) C16A 0.029(2) 0.022(2) 0.0182(19) 0.0008(16) 0.0129(18) -0.0030(18) N4B 0.018(2) 0.027(2) 0.020(2) 0.0021(16) 0.0060(16) 0.0016(16) C19B 0.030(2) 0.068(3) 0.042(2) -0.003(2) 0.0130(19) -0.007(2) C16B 0.024(2) 0.027(2) 0.0143(17) 0.0003(15) 0.0081(16) -0.0077(17) C31B 0.022(3) 0.032(3) 0.012(2) -0.0010(18) 0.0051(18) -0.005(2) N9B 0.023 0.018 0.033 -0.006 0.005 -0.007 C22B 0.019(2) 0.023(2) 0.026(3) -0.0014(18) 0.008(2) 0.0016(18) C12B 0.021(3) 0.021(2) 0.022(2) 0.0030(19) 0.004(2) 0.0015(19) C24A 0.030(3) 0.025(3) 0.025(3) 0.006(2) 0.013(2) 0.003(2) C30B 0.026(2) 0.027(2) 0.032(3) -0.007(2) 0.011(2) -0.007(2) C32A 0.018(2) 0.021(2) 0.018(2) 0.0039(18) 0.0054(18) 0.0020(18) N8A 0.0217(19) 0.031(2) 0.0188(19) -0.0004(15) 0.0078(15) -0.0029(15) N1A 0.026 0.028 0.022 0.006 0.010 0.000 C25B 0.028(2) 0.035(3) 0.016(2) 0.0006(18) 0.0048(18) -0.0015(19) N14A 0.030(2) 0.037(2) 0.028(2) -0.0031(16) 0.0166(17) -0.0012(18) C26B 0.022(2) 0.035(3) 0.016(2) -0.0041(18) 0.0036(17) 0.0001(19) C29A 0.019(2) 0.024(2) 0.027(2) -0.0087(18) 0.0060(18) -0.0046(17) N12B 0.019(2) 0.029(2) 0.014(2) -0.0032(14) 0.0068(17) 0.0001(15) N16B 0.033(2) 0.0258(19) 0.0153(18) -0.0016(15) 0.0065(15) -0.0039(16) C36B 0.022(2) 0.050(3) 0.022(2) -0.008(2) 0.0092(18) 0.003(2) C28B 0.0121(19) 0.019(2) 0.013(2) -0.0050(15) -0.0004(15) 0.0011(15) C9B 0.022(2) 0.023(2) 0.017(2) 0.0047(17) 0.0062(19) 0.0022(18) C37B 0.025(2) 0.032(2) 0.020(2) -0.0027(17) 0.0086(16) 0.0017(18) C20A 0.032(3) 0.017(2) 0.044(3) -0.0008(18) 0.019(2) -0.0015(17) C2B 0.030(2) 0.026(2) 0.025(2) -0.0014(18) 0.012(2) -0.0019(18) N10A 0.020(2) 0.0183(19) 0.024(2) -0.0067(16) 0.0045(17) -0.0073(15) C14A 0.020(2) 0.044(3) 0.023(2) -0.0033(18) 0.0058(17) 0.0063(18) C17B 0.024(2) 0.0307(19) 0.0186(17) 0.0014(14) 0.0064(16) 0.0090(16) C26A 0.027(2) 0.030(2) 0.019(2) -0.0009(18) 0.0068(19) 0.004(2) C5A 0.026(3) 0.033(2) 0.017(2) -0.0053(18) 0.0059(19) 0.000(2) C8A 0.023(2) 0.014(2) 0.025(3) 0.0035(17) 0.010(2) 0.0018(17) C20B 0.036(3) 0.019(2) 0.038(3) -0.0020(18) 0.010(2) -0.0071(18) C32B 0.018(2) 0.019(2) 0.017(2) 0.0017(18) 0.0047(18) 0.0020(18) C4A 0.016(2) 0.021(2) 0.017(2) -0.0024(17) 0.0077(17) 0.0021(17) C8B 0.023(2) 0.0108(19) 0.024(3) 0.0051(16) 0.009(2) 0.0029(17) C34A 0.063(4) 0.030(2) 0.023(2) 0.0035(16) 0.012(2) 0.011(2) C6B 0.026(2) 0.031(2) 0.014(2) 0.0049(17) 0.0071(16) 0.0068(18) C18A 0.034(3) 0.028(2) 0.026(2) -0.0049(15) 0.0061(18) -0.0003(19) C11B 0.026(2) 0.025(2) 0.034(3) -0.0025(18) 0.006(2) -0.0069(18) C25A 0.037(3) 0.034(3) 0.021(2) 0.003(2) 0.008(2) 0.004(2) C3A 0.022(2) 0.027(2) 0.027(3) 0.0035(18) 0.014(2) 0.0005(18) C7B 0.027(3) 0.027(3) 0.022(3) 0.006(2) 0.008(2) 0.004(2) C9A 0.018(2) 0.022(2) 0.019(2) 0.0058(17) 0.0049(18) 0.0029(17) C21A 0.030(2) 0.021(2) 0.033(2) 0.0027(18) 0.012(2) 0.0002(19) C31A 0.025(3) 0.034(3) 0.013(2) -0.0020(19) 0.007(2) -0.008(2) C17A 0.053(3) 0.0200(19) 0.0193(19) 0.0006(14) 0.004(2) 0.0067(19) C6A 0.032(3) 0.039(3) 0.014(2) 0.0028(18) 0.0095(19) 0.002(2) C15A 0.027(2) 0.029(2) 0.019(2) -0.0033(17) 0.0083(17) -0.0009(19) C18B 0.047(3) 0.038(2) 0.0184(18) 0.0018(16) 0.0132(19) 0.015(2) O1A 0.038(2) 0.138(4) 0.0338(19) 0.000(2) 0.0226(17) 0.003(2) C7A 0.028(3) 0.030(3) 0.025(3) 0.006(2) 0.010(2) 0.004(2) C2A 0.026(2) 0.031(2) 0.026(2) -0.0045(18) 0.0125(19) -0.0035(18) C34B 0.038(3) 0.032(2) 0.025(2) 0.0013(15) 0.0085(19) 0.0097(18) C37A 0.026(2) 0.051(3) 0.022(2) -0.0088(19) 0.0128(19) -0.001(2) C29B 0.020(2) 0.028(2) 0.025(2) -0.0082(18) 0.0061(18) -0.0071(18) C14B 0.022(2) 0.042(3) 0.017(2) 0.0020(18) 0.0053(16) 0.0058(19) C21B 0.024(2) 0.023(2) 0.032(2) 0.0037(18) 0.0095(19) -0.0040(17) C10B 0.036(3) 0.022(2) 0.032(2) 0.0042(18) 0.012(2) -0.0012(19) C13B 0.023(3) 0.024(2) 0.015(2) 0.0025(18) 0.0059(19) -0.001(2) C35B 0.026(2) 0.029(2) 0.0178(19) 0.0004(17) 0.0071(17) -0.0103(19) C30A 0.028(3) 0.024(2) 0.033(3) -0.0046(19) 0.014(2) -0.0028(19) C10A 0.040(3) 0.024(2) 0.037(3) 0.005(2) 0.013(2) -0.002(2) C1B 0.031(3) 0.022(2) 0.033(3) -0.0019(19) 0.016(2) -0.0064(19) C19A 0.053(3) 0.055(3) 0.087(4) 0.023(3) 0.042(3) 0.005(3) C35A 0.028(2) 0.023(2) 0.0203(19) 0.0035(16) 0.0094(17) -0.0042(17) C15B 0.027(3) 0.055(4) 0.016(2) -0.005(2) 0.0087(19) 0.004(2) C33A 0.052(3) 0.029(2) 0.020(2) -0.0008(15) 0.0108(19) 0.011(2) C1A 0.029(3) 0.022(2) 0.036(3) -0.0003(19) 0.015(2) -0.0046(18) C11A 0.035(3) 0.029(3) 0.041(3) -0.006(2) 0.004(2) -0.009(2) C3B 0.022(2) 0.028(2) 0.025(3) 0.0023(17) 0.016(2) -0.0014(17) C38B 0.053(3) 0.115(5) 0.085(4) 0.069(4) 0.045(3) 0.040(3) O2A 0.029(2) 0.189(5) 0.0329(19) -0.010(2) 0.0123(16) -0.016(2) C33B 0.065(4) 0.029(2) 0.0188(19) 0.0007(16) 0.012(2) 0.017(2) C38A 0.038(2) 0.051(3) 0.045(2) 0.008(2) 0.020(2) 0.000(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe2A N14A 2.112(5) . ? Fe2A N15A 2.140(6) . ? Fe2A N11A 2.148(5) . ? Fe2A N16A 2.158(5) . ? Fe2A N12A 2.209(5) . ? Fe2A N10A 2.222(5) . ? Fe2B N14B 2.114(5) . ? Fe2B N11B 2.145(5) . ? Fe2B N15B 2.145(6) . ? Fe2B N16B 2.146(5) . ? Fe2B N12B 2.205(5) . ? Fe2B N10B 2.222(5) . ? Fe1B N7B 2.091(5) . ? Fe1B N3B 2.139(5) . ? Fe1B N6B 2.158(5) . ? Fe1B N8B 2.183(5) . ? Fe1B N2B 2.203(5) . ? Fe1B N4B 2.225(5) . ? Fe1A N7A 2.088(6) . ? Fe1A N3A 2.127(5) . ? Fe1A N6A 2.149(6) . ? Fe1A N8A 2.152(5) . ? Fe1A N2A 2.184(5) . ? Fe1A N4A 2.217(6) . ? S2B C13B 1.629(6) . ? S1A C12A 1.658(6) . ? S3B C31B 1.635(7) . ? S4A C32A 1.617(6) . ? S4B C32B 1.615(6) . ? S1B C12B 1.652(6) . ? S2A C13A 1.627(6) . ? S3A C31A 1.648(7) . ? N3B C4B 1.314(7) . ? N3B C8B 1.390(7) . ? N11A C23A 1.295(8) . ? N11A C27A 1.366(8) . ? N3A C4A 1.319(7) . ? N3A C8A 1.387(7) . ? C27B N11B 1.366(7) . ? C27B C26B 1.396(8) . ? C27B C28B 1.444(8) . ? C22A N10A 1.322(8) . ? C22A C21A 1.420(8) . ? C22A C23A 1.485(8) . ? N2B C3B 1.315(8) . ? N2B N1B 1.361(5) . ? N7A C13A 1.174(8) . ? O1B C19B 1.3678(3) . ? O1B H30B 0.8200 . ? N5A N4A 1.298(5) . ? N5A C11A 1.319(7) . ? N5A H9A 0.9582(2) . ? C27A C26A 1.400(8) . ? C27A C28A 1.430(8) . ? C28A N12A 1.373(7) . ? C28A C29A 1.422(8) . ? N11B C23B 1.298(8) . ? N2A C3A 1.315(8) . ? N2A N1A 1.368(5) . ? N16A C33A 1.340(7) . ? N16A C37A 1.360(8) . ? N5B N4B 1.294(5) . ? N5B C11B 1.328(6) . ? N5B H9B 1.0040(3) . ? N13B N12B 1.338(5) . ? N13B C30B 1.392(6) . ? N13B H22B 0.9484(2) . ? C23B C24B 1.420(8) . ? C23B C22B 1.481(8) . ? C24B C25B 1.399(9) . ? C24B H16B 0.9300 . ? C12A N6A 1.134(8) . ? C23A C24A 1.411(8) . ? O2B C38B 1.4054(3) . ? O2B H34B 0.8200 . ? N10B C22B 1.328(8) . ? N10B N9B 1.408(4) . ? N1B C1B 1.318(7) . ? N1B H8B 0.8695(2) . ? N13A N12A 1.330(5) . ? N13A C30A 1.387(6) . ? N13A H22A 0.8123(2) . ? N7B C13B 1.177(8) . ? C5B C4B 1.391(8) . ? C5B C6B 1.402(9) . ? C5B H3B 0.9300 . ? N6B C12B 1.143(8) . ? C36A C37A 1.389(8) . ? C36A C35A 1.395(8) . ? C36A H25A 0.9300 . ? N15B C32B 1.185(7) . ? N15A C32A 1.174(8) . ? C4B C3B 1.504(7) . ? N9A C20A 1.374(6) . ? N9A N10A 1.401(5) . ? N9A H21A 0.8686(2) . ? N14B C31B 1.146(8) . ? N8B C14B 1.328(8) . ? N8B C18B 1.351(7) . ? N4A C9A 1.367(8) . ? C16A C15A 1.385(8) . ? C16A C17A 1.404(7) . ? C16A C35A 1.484(4) . ? N4B C9B 1.370(7) . ? C19B H29B 0.9600 . ? C19B H28B 0.9600 . ? C19B H27B 0.9600 . ? C16B C15B 1.374(9) . ? C16B C17B 1.411(7) . ? C16B C35B 1.495(4) . ? N9B C20B 1.373(6) . ? N9B H21B 0.9859(3) . ? C22B C21B 1.410(8) . ? C24A C25A 1.394(9) . ? C24A H16A 0.9300 . ? C30B C29B 1.377(9) . ? C30B H20B 0.9300 . ? N8A C14A 1.327(8) . ? N8A C18A 1.332(7) . ? N1A C1A 1.318(7) . ? N1A H8A 0.8850(2) . ? C25B C26B 1.379(10) . ? C25B H17B 0.9300 . ? N14A C31A 1.137(8) . ? C26B H18B 0.9300 . ? C29A C30A 1.379(9) . ? C29A H19A 0.9300 . ? N12B C28B 1.373(7) . ? N16B C33B 1.315(8) . ? N16B C37B 1.362(7) . ? C36B C37B 1.387(8) . ? C36B C35B 1.393(9) . ? C36B H25B 0.9300 . ? C28B C29B 1.414(8) . ? C9B C10B 1.389(9) . ? C9B C8B 1.455(8) . ? C37B H26B 0.9300 . ? C20A C21A 1.356(8) . ? C20A H14A 0.9300 . ? C2B C3B 1.383(9) . ? C2B C1B 1.385(9) . ? C2B H2B 0.9300 . ? C14A C15A 1.383(8) . ? C14A H10A 0.9300 . ? C17B C18B 1.386(6) . ? C17B H12B 0.9300 . ? C26A C25A 1.376(10) . ? C26A H18A 0.9300 . ? C5A C6A 1.384(9) . ? C5A C4A 1.391(8) . ? C5A H3A 0.9300 . ? C8A C7A 1.367(8) . ? C8A C9A 1.459(8) . ? C20B C21B 1.363(8) . ? C20B H14B 0.9300 . ? C4A C3A 1.504(8) . ? C8B C7B 1.363(8) . ? C34A C35A 1.361(8) . ? C34A C33A 1.370(7) . ? C34A H24A 0.9300 . ? C6B C7B 1.385(9) . ? C6B H4B 0.9300 . ? C18A C17A 1.395(6) . ? C18A H13A 0.9300 . ? C11B C10B 1.377(8) . ? C11B H7B 0.9300 . ? C25A H17A 0.9300 . ? C3A C2A 1.373(9) . ? C7B H5B 0.9300 . ? C9A C10A 1.378(9) . ? C21A H15A 0.9300 . ? C17A H12A 0.9300 . ? C6A C7A 1.386(9) . ? C6A H4A 0.9300 . ? C15A H11A 0.9300 . ? C18B H13B 0.9300 . ? O1A C19A 1.3442(2) . ? O1A H30A 0.8200 . ? C7A H5A 0.9300 . ? C2A C1A 1.386(9) . ? C2A H2A 0.9300 . ? C34B C35B 1.367(8) . ? C34B C33B 1.373(7) . ? C34B H24B 0.9300 . ? C37A H26A 0.9300 . ? C29B H19B 0.9300 . ? C14B C15B 1.378(7) . ? C14B H10B 0.9300 . ? C21B H15B 0.9300 . ? C10B H6B 0.9300 . ? C30A H20A 0.9300 . ? C10A C11A 1.386(9) . ? C10A H6A 0.9300 . ? C1B H1B 0.9300 . ? C19A H29A 0.9600 . ? C19A H28A 0.9600 . ? C19A H27A 0.9600 . ? C15B H11B 0.9300 . ? C33A H23A 0.9300 . ? C1A H1A 0.9300 . ? C11A H7A 0.9300 . ? C38B H31B 0.9600 . ? C38B H32B 0.9600 . ? C38B H33B 0.9600 . ? O2A C38A 1.4101(3) . ? O2A H34A 0.8200 . ? C33B H23B 0.9300 . ? C38A H31A 0.9600 . ? C38A H32A 0.9600 . ? C38A H33A 0.9600 . ? 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 N14A Fe2A N15A 176.1(2) . . ? N14A Fe2A N11A 95.48(19) . . ? N15A Fe2A N11A 83.2(2) . . ? N14A Fe2A N16A 93.0(2) . . ? N15A Fe2A N16A 88.1(2) . . ? N11A Fe2A N16A 170.6(2) . . ? N14A Fe2A N12A 93.5(2) . . ? N15A Fe2A N12A 89.7(2) . . ? N11A Fe2A N12A 75.49(18) . . ? N16A Fe2A N12A 107.92(19) . . ? N14A Fe2A N10A 90.6(2) . . ? N15A Fe2A N10A 85.5(2) . . ? N11A Fe2A N10A 73.24(18) . . ? N16A Fe2A N10A 102.81(19) . . ? N12A Fe2A N10A 148.71(18) . . ? N14B Fe2B N11B 95.6(2) . . ? N14B Fe2B N15B 177.7(2) . . ? N11B Fe2B N15B 83.67(19) . . ? N14B Fe2B N16B 91.8(2) . . ? N11B Fe2B N16B 171.7(2) . . ? N15B Fe2B N16B 88.8(2) . . ? N14B Fe2B N12B 92.6(2) . . ? N11B Fe2B N12B 75.37(18) . . ? N15B Fe2B N12B 89.3(2) . . ? N16B Fe2B N12B 108.06(19) . . ? N14B Fe2B N10B 92.6(2) . . ? N11B Fe2B N10B 73.19(17) . . ? N15B Fe2B N10B 85.1(2) . . ? N16B Fe2B N10B 102.81(18) . . ? N12B Fe2B N10B 148.48(18) . . ? N7B Fe1B N3B 95.4(2) . . ? N7B Fe1B N6B 176.9(2) . . ? N3B Fe1B N6B 83.09(19) . . ? N7B Fe1B N8B 92.40(19) . . ? N3B Fe1B N8B 171.75(19) . . ? N6B Fe1B N8B 88.99(18) . . ? N7B Fe1B N2B 92.2(2) . . ? N3B Fe1B N2B 73.57(19) . . ? N6B Fe1B N2B 90.0(2) . . ? N8B Fe1B N2B 108.86(19) . . ? N7B Fe1B N4B 92.0(2) . . ? N3B Fe1B N4B 75.14(18) . . ? N6B Fe1B N4B 84.93(19) . . ? N8B Fe1B N4B 101.94(18) . . ? N2B Fe1B N4B 148.68(19) . . ? N7A Fe1A N3A 96.8(2) . . ? N7A Fe1A N6A 176.4(2) . . ? N3A Fe1A N6A 83.40(19) . . ? N7A Fe1A N8A 91.28(19) . . ? N3A Fe1A N8A 171.34(19) . . ? N6A Fe1A N8A 88.32(19) . . ? N7A Fe1A N2A 93.8(2) . . ? N3A Fe1A N2A 73.66(19) . . ? N6A Fe1A N2A 89.7(2) . . ? N8A Fe1A N2A 108.96(19) . . ? N7A Fe1A N4A 91.9(2) . . ? N3A Fe1A N4A 75.35(19) . . ? N6A Fe1A N4A 84.7(2) . . ? N8A Fe1A N4A 101.39(19) . . ? N2A Fe1A N4A 148.9(2) . . ? C4B N3B C8B 120.0(5) . . ? C4B N3B Fe1B 120.6(4) . . ? C8B N3B Fe1B 119.3(4) . . ? C23A N11A C27A 121.5(5) . . ? C23A N11A Fe2A 120.1(4) . . ? C27A N11A Fe2A 117.9(4) . . ? C4A N3A C8A 120.1(5) . . ? C4A N3A Fe1A 120.4(4) . . ? C8A N3A Fe1A 119.3(4) . . ? N11B C27B C26B 120.6(6) . . ? N11B C27B C28B 113.5(5) . . ? C26B C27B C28B 125.8(5) . . ? N10A C22A C21A 111.0(6) . . ? N10A C22A C23A 116.0(5) . . ? C21A C22A C23A 132.7(6) . . ? C3B N2B N1B 103.3(4) . . ? C3B N2B Fe1B 116.3(4) . . ? N1B N2B Fe1B 140.1(4) . . ? C13A N7A Fe1A 169.9(5) . . ? C19B O1B H30B 109.5 . . ? N4A N5A C11A 116.0(4) . . ? N4A N5A H9A 121.9(2) . . ? C11A N5A H9A 121.6(3) . . ? N11A C27A C26A 120.1(6) . . ? N11A C27A C28A 114.2(5) . . ? C26A C27A C28A 125.6(5) . . ? N12A C28A C29A 107.6(5) . . ? N12A C28A C27A 119.5(5) . . ? C29A C28A C27A 132.8(5) . . ? C23B N11B C27B 121.4(5) . . ? C23B N11B Fe2B 119.9(4) . . ? C27B N11B Fe2B 118.6(4) . . ? C3A N2A N1A 102.8(4) . . ? C3A N2A Fe1A 117.4(4) . . ? N1A N2A Fe1A 139.6(4) . . ? C33A N16A C37A 116.1(5) . . ? C33A N16A Fe2A 121.0(4) . . ? C37A N16A Fe2A 122.2(4) . . ? N4B N5B C11B 116.1(3) . . ? N4B N5B H9B 117.1(2) . . ? C11B N5B H9B 126.7(3) . . ? N12B N13B C30B 109.8(4) . . ? N12B N13B H22B 121.3(2) . . ? C30B N13B H22B 128.4(3) . . ? N11B C23B C24B 121.5(5) . . ? N11B C23B C22B 115.6(5) . . ? C24B C23B C22B 122.9(6) . . ? C25B C24B C23B 117.3(6) . . ? C25B C24B H16B 121.3 . . ? C23B C24B H16B 121.3 . . ? N6A C12A S1A 177.7(6) . . ? N11A C23A C24A 122.1(5) . . ? N11A C23A C22A 114.8(5) . . ? C24A C23A C22A 123.1(5) . . ? C12A N6A Fe1A 153.6(5) . . ? C38B O2B H34B 109.5 . . ? C22B N10B N9B 106.2(4) . . ? C22B N10B Fe2B 116.1(4) . . ? N9B N10B Fe2B 136.5(3) . . ? C1B N1B N2B 112.7(4) . . ? C1B N1B H8B 129.4(3) . . ? N2B N1B H8B 117.5(2) . . ? N12A N13A C30A 109.9(4) . . ? N12A N13A H22A 120.2(2) . . ? C30A N13A H22A 129.9(3) . . ? N13A N12A C28A 108.7(4) . . ? N13A N12A Fe2A 138.4(3) . . ? C28A N12A Fe2A 112.7(4) . . ? C13B N7B Fe1B 169.6(5) . . ? C4B C5B C6B 117.7(5) . . ? C4B C5B H3B 121.1 . . ? C6B C5B H3B 121.1 . . ? C12B N6B Fe1B 157.7(5) . . ? C37A C36A C35A 120.5(6) . . ? C37A C36A H25A 119.8 . . ? C35A C36A H25A 119.8 . . ? C32B N15B Fe2B 156.2(4) . . ? C32A N15A Fe2A 157.6(5) . . ? N3B C4B C5B 122.5(5) . . ? N3B C4B C3B 112.9(5) . . ? C5B C4B C3B 124.6(5) . . ? C20A N9A N10A 107.4(3) . . ? C20A N9A H21A 127.7(3) . . ? N10A N9A H21A 124.8(2) . . ? N7A C13A S2A 179.2(6) . . ? C31B N14B Fe2B 176.7(5) . . ? C14B N8B C18B 116.5(4) . . ? C14B N8B Fe1B 124.1(4) . . ? C18B N8B Fe1B 119.1(3) . . ? N5A N4A C9A 103.2(4) . . ? N5A N4A Fe1A 142.7(3) . . ? C9A N4A Fe1A 113.7(4) . . ? C15A C16A C17A 117.8(5) . . ? C15A C16A C35A 121.2(4) . . ? C17A C16A C35A 121.0(4) . . ? N5B N4B C9B 103.7(4) . . ? N5B N4B Fe1B 142.0(3) . . ? C9B N4B Fe1B 113.6(4) . . ? O1B C19B H29B 109.5 . . ? O1B C19B H28B 109.5 . . ? H29B C19B H28B 109.5 . . ? O1B C19B H27B 109.5 . . ? H29B C19B H27B 109.5 . . ? H28B C19B H27B 109.5 . . ? C15B C16B C17B 117.7(5) . . ? C15B C16B C35B 123.0(4) . . ? C17B C16B C35B 119.3(4) . . ? N14B C31B S3B 178.3(6) . . ? C20B N9B N10B 107.7(3) . . ? C20B N9B H21B 128.2(3) . . ? N10B N9B H21B 124.1(2) . . ? N10B C22B C21B 111.5(5) . . ? N10B C22B C23B 115.0(5) . . ? C21B C22B C23B 133.4(6) . . ? N6B C12B S1B 177.0(6) . . ? C25A C24A C23A 116.8(6) . . ? C25A C24A H16A 121.6 . . ? C23A C24A H16A 121.6 . . ? C29B C30B N13B 107.5(5) . . ? C29B C30B H20B 126.3 . . ? N13B C30B H20B 126.3 . . ? N15A C32A S4A 178.7(6) . . ? C14A N8A C18A 117.5(5) . . ? C14A N8A Fe1A 123.0(4) . . ? C18A N8A Fe1A 118.9(4) . . ? C1A N1A N2A 112.7(4) . . ? C1A N1A H8A 124.9(3) . . ? N2A N1A H8A 122.0(2) . . ? C26B C25B C24B 120.6(6) . . ? C26B C25B H17B 119.7 . . ? C24B C25B H17B 119.7 . . ? C31A N14A Fe2A 165.4(5) . . ? C25B C26B C27B 118.3(6) . . ? C25B C26B H18B 120.8 . . ? C27B C26B H18B 120.8 . . ? C30A C29A C28A 106.2(5) . . ? C30A C29A H19A 126.9 . . ? C28A C29A H19A 126.9 . . ? N13B N12B C28B 108.0(4) . . ? N13B N12B Fe2B 138.5(3) . . ? C28B N12B Fe2B 113.2(3) . . ? C33B N16B C37B 117.2(5) . . ? C33B N16B Fe2B 120.6(4) . . ? C37B N16B Fe2B 121.6(4) . . ? C37B C36B C35B 120.2(6) . . ? C37B C36B H25B 119.9 . . ? C35B C36B H25B 119.9 . . ? N12B C28B C29B 108.3(5) . . ? N12B C28B C27B 119.1(5) . . ? C29B C28B C27B 132.5(5) . . ? N4B C9B C10B 109.5(6) . . ? N4B C9B C8B 119.1(5) . . ? C10B C9B C8B 131.2(6) . . ? N16B C37B C36B 121.6(5) . . ? N16B C37B H26B 119.2 . . ? C36B C37B H26B 119.2 . . ? C21A C20A N9A 110.2(5) . . ? C21A C20A H14A 124.9 . . ? N9A C20A H14A 124.9 . . ? C3B C2B C1B 103.6(5) . . ? C3B C2B H2B 128.2 . . ? C1B C2B H2B 128.2 . . ? C22A N10A N9A 106.8(4) . . ? C22A N10A Fe2A 115.7(4) . . ? N9A N10A Fe2A 136.7(3) . . ? N8A C14A C15A 124.2(5) . . ? N8A C14A H10A 117.9 . . ? C15A C14A H10A 117.9 . . ? C18B C17B C16B 117.8(4) . . ? C18B C17B H12B 121.1 . . ? C16B C17B H12B 121.1 . . ? C25A C26A C27A 118.1(6) . . ? C25A C26A H18A 120.9 . . ? C27A C26A H18A 120.9 . . ? C6A C5A C4A 118.4(5) . . ? C6A C5A H3A 120.8 . . ? C4A C5A H3A 120.8 . . ? C7A C8A N3A 120.6(5) . . ? C7A C8A C9A 126.5(5) . . ? N3A C8A C9A 112.8(5) . . ? C21B C20B N9B 109.8(5) . . ? C21B C20B H14B 125.1 . . ? N9B C20B H14B 125.1 . . ? N15B C32B S4B 178.3(5) . . ? N3A C4A C5A 121.6(5) . . ? N3A C4A C3A 113.3(5) . . ? C5A C4A C3A 125.1(5) . . ? C7B C8B N3B 120.3(5) . . ? C7B C8B C9B 126.9(5) . . ? N3B C8B C9B 112.7(5) . . ? C35A C34A C33A 121.2(5) . . ? C35A C34A H24A 119.4 . . ? C33A C34A H24A 119.4 . . ? C7B C6B C5B 119.7(6) . . ? C7B C6B H4B 120.2 . . ? C5B C6B H4B 120.2 . . ? N8A C18A C17A 122.9(5) . . ? N8A C18A H13A 118.5 . . ? C17A C18A H13A 118.5 . . ? N5B C11B C10B 104.6(5) . . ? N5B C11B H7B 127.7 . . ? C10B C11B H7B 127.7 . . ? C26A C25A C24A 121.2(6) . . ? C26A C25A H17A 119.4 . . ? C24A C25A H17A 119.4 . . ? N2A C3A C2A 113.8(5) . . ? N2A C3A C4A 115.2(5) . . ? C2A C3A C4A 131.0(6) . . ? C8B C7B C6B 119.7(6) . . ? C8B C7B H5B 120.1 . . ? C6B C7B H5B 120.1 . . ? N4A C9A C10A 110.5(6) . . ? N4A C9A C8A 118.8(5) . . ? C10A C9A C8A 130.6(6) . . ? C20A C21A C22A 104.5(5) . . ? C20A C21A H15A 127.7 . . ? C22A C21A H15A 127.7 . . ? N14A C31A S3A 177.5(6) . . ? C18A C17A C16A 118.7(5) . . ? C18A C17A H12A 120.6 . . ? C16A C17A H12A 120.6 . . ? C5A C6A C7A 120.3(6) . . ? C5A C6A H4A 119.9 . . ? C7A C6A H4A 119.9 . . ? C14A C15A C16A 118.7(5) . . ? C14A C15A H11A 120.7 . . ? C16A C15A H11A 120.7 . . ? N8B C18B C17B 124.1(4) . . ? N8B C18B H13B 118.0 . . ? C17B C18B H13B 118.0 . . ? C19A O1A H30A 109.5 . . ? C8A C7A C6A 118.9(6) . . ? C8A C7A H5A 120.5 . . ? C6A C7A H5A 120.5 . . ? C3A C2A C1A 103.7(6) . . ? C3A C2A H2A 128.2 . . ? C1A C2A H2A 128.2 . . ? C35B C34B C33B 120.6(5) . . ? C35B C34B H24B 119.7 . . ? C33B C34B H24B 119.7 . . ? N16A C37A C36A 122.2(6) . . ? N16A C37A H26A 118.9 . . ? C36A C37A H26A 118.9 . . ? C30B C29B C28B 106.4(5) . . ? C30B C29B H19B 126.8 . . ? C28B C29B H19B 126.8 . . ? N8B C14B C15B 123.7(5) . . ? N8B C14B H10B 118.1 . . ? C15B C14B H10B 118.1 . . ? C20B C21B C22B 104.8(5) . . ? C20B C21B H15B 127.6 . . ? C22B C21B H15B 127.6 . . ? C11B C10B C9B 106.0(6) . . ? C11B C10B H6B 127.0 . . ? C9B C10B H6B 127.0 . . ? N7B C13B S2B 179.1(6) . . ? C34B C35B C36B 116.5(5) . . ? C34B C35B C16B 121.4(4) . . ? C36B C35B C16B 122.1(4) . . ? C29A C30A N13A 107.6(5) . . ? C29A C30A H20A 126.2 . . ? N13A C30A H20A 126.2 . . ? C9A C10A C11A 105.2(6) . . ? C9A C10A H6A 127.4 . . ? C11A C10A H6A 127.4 . . ? N1B C1B C2B 107.1(5) . . ? N1B C1B H1B 126.5 . . ? C2B C1B H1B 126.5 . . ? O1A C19A H29A 109.5 . . ? O1A C19A H28A 109.5 . . ? H29A C19A H28A 109.5 . . ? O1A C19A H27A 109.5 . . ? H29A C19A H27A 109.5 . . ? H28A C19A H27A 109.5 . . ? C34A C35A C36A 116.2(5) . . ? C34A C35A C16A 122.0(5) . . ? C36A C35A C16A 121.8(4) . . ? C16B C15B C14B 120.1(5) . . ? C16B C15B H11B 120.0 . . ? C14B C15B H11B 120.0 . . ? N16A C33A C34A 123.8(5) . . ? N16A C33A H23A 118.1 . . ? C34A C33A H23A 118.1 . . ? N1A C1A C2A 107.0(5) . . ? N1A C1A H1A 126.5 . . ? C2A C1A H1A 126.5 . . ? N5A C11A C10A 105.0(5) . . ? N5A C11A H7A 127.5 . . ? C10A C11A H7A 127.5 . . ? N2B C3B C2B 113.2(5) . . ? N2B C3B C4B 116.4(5) . . ? C2B C3B C4B 130.4(6) . . ? O2B C38B H31B 109.5 . . ? O2B C38B H32B 109.5 . . ? H31B C38B H32B 109.5 . . ? O2B C38B H33B 109.5 . . ? H31B C38B H33B 109.5 . . ? H32B C38B H33B 109.5 . . ? C38A O2A H34A 109.5 . . ? N16B C33B C34B 123.8(5) . . ? N16B C33B H23B 118.1 . . ? C34B C33B H23B 118.1 . . ? O2A C38A H31A 109.5 . . ? O2A C38A H32A 109.5 . . ? H31A C38A H32A 109.5 . . ? O2A C38A H33A 109.5 . . ? H31A C38A H33A 109.5 . . ? H32A C38A H33A 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 N7B Fe1B N3B C4B -93.6(5) . . . . ? N6B Fe1B N3B C4B 89.1(5) . . . . ? N8B Fe1B N3B C4B 105.4(14) . . . . ? N2B Fe1B N3B C4B -2.9(5) . . . . ? N4B Fe1B N3B C4B 175.7(5) . . . . ? N7B Fe1B N3B C8B 90.6(5) . . . . ? N6B Fe1B N3B C8B -86.7(5) . . . . ? N8B Fe1B N3B C8B -70.4(15) . . . . ? N2B Fe1B N3B C8B -178.7(5) . . . . ? N4B Fe1B N3B C8B -0.1(4) . . . . ? N14A Fe2A N11A C23A -91.8(5) . . . . ? N15A Fe2A N11A C23A 84.5(5) . . . . ? N16A Fe2A N11A C23A 63.4(13) . . . . ? N12A Fe2A N11A C23A 176.0(5) . . . . ? N10A Fe2A N11A C23A -2.8(4) . . . . ? N14A Fe2A N11A C27A 96.3(4) . . . . ? N15A Fe2A N11A C27A -87.4(4) . . . . ? N16A Fe2A N11A C27A -108.4(12) . . . . ? N12A Fe2A N11A C27A 4.1(4) . . . . ? N10A Fe2A N11A C27A -174.7(5) . . . . ? N7A Fe1A N3A C4A -95.2(5) . . . . ? N6A Fe1A N3A C4A 88.4(5) . . . . ? N8A Fe1A N3A C4A 105.7(13) . . . . ? N2A Fe1A N3A C4A -3.3(5) . . . . ? N4A Fe1A N3A C4A 174.6(5) . . . . ? N7A Fe1A N3A C8A 89.6(5) . . . . ? N6A Fe1A N3A C8A -86.8(5) . . . . ? N8A Fe1A N3A C8A -69.5(14) . . . . ? N2A Fe1A N3A C8A -178.5(5) . . . . ? N4A Fe1A N3A C8A -0.6(5) . . . . ? N7B Fe1B N2B C3B 98.4(4) . . . . ? N3B Fe1B N2B C3B 3.4(4) . . . . ? N6B Fe1B N2B C3B -79.4(5) . . . . ? N8B Fe1B N2B C3B -168.3(4) . . . . ? N4B Fe1B N2B C3B 0.8(7) . . . . ? N7B Fe1B N2B N1B -87.6(6) . . . . ? N3B Fe1B N2B N1B 177.4(6) . . . . ? N6B Fe1B N2B N1B 94.6(6) . . . . ? N8B Fe1B N2B N1B 5.7(6) . . . . ? N4B Fe1B N2B N1B 174.8(4) . . . . ? N3A Fe1A N7A C13A -62(3) . . . . ? N6A Fe1A N7A C13A 31(5) . . . . ? N8A Fe1A N7A C13A 115(3) . . . . ? N2A Fe1A N7A C13A -136(3) . . . . ? N4A Fe1A N7A C13A 13(3) . . . . ? C23A N11A C27A C26A 2.1(9) . . . . ? Fe2A N11A C27A C26A 173.8(4) . . . . ? C23A N11A C27A C28A -175.0(5) . . . . ? Fe2A N11A C27A C28A -3.2(7) . . . . ? N11A C27A C28A N12A -0.9(8) . . . . ? C26A C27A C28A N12A -177.7(6) . . . . ? N11A C27A C28A C29A 178.1(6) . . . . ? C26A C27A C28A C29A 1.2(10) . . . . ? C26B C27B N11B C23B 2.3(9) . . . . ? C28B C27B N11B C23B -174.5(5) . . . . ? C26B C27B N11B Fe2B 178.2(4) . . . . ? C28B C27B N11B Fe2B 1.4(6) . . . . ? N14B Fe2B N11B C23B -92.2(5) . . . . ? N15B Fe2B N11B C23B 85.7(5) . . . . ? N16B Fe2B N11B C23B 61.1(15) . . . . ? N12B Fe2B N11B C23B 176.6(5) . . . . ? N10B Fe2B N11B C23B -1.1(4) . . . . ? N14B Fe2B N11B C27B 91.9(4) . . . . ? N15B Fe2B N11B C27B -90.3(4) . . . . ? N16B Fe2B N11B C27B -114.8(13) . . . . ? N12B Fe2B N11B C27B 0.6(4) . . . . ? N10B Fe2B N11B C27B -177.1(5) . . . . ? N7A Fe1A N2A C3A 99.5(5) . . . . ? N3A Fe1A N2A C3A 3.5(4) . . . . ? N6A Fe1A N2A C3A -79.7(5) . . . . ? N8A Fe1A N2A C3A -167.9(4) . . . . ? N4A Fe1A N2A C3A -0.6(7) . . . . ? N7A Fe1A N2A N1A -87.1(6) . . . . ? N3A Fe1A N2A N1A 176.9(6) . . . . ? N6A Fe1A N2A N1A 93.7(6) . . . . ? N8A Fe1A N2A N1A 5.6(6) . . . . ? N4A Fe1A N2A N1A 172.8(4) . . . . ? N14A Fe2A N16A C33A -162.8(5) . . . . ? N15A Fe2A N16A C33A 21.0(5) . . . . ? N11A Fe2A N16A C33A 41.9(14) . . . . ? N12A Fe2A N16A C33A -68.1(5) . . . . ? N10A Fe2A N16A C33A 105.9(5) . . . . ? N14A Fe2A N16A C37A 27.3(5) . . . . ? N15A Fe2A N16A C37A -148.9(5) . . . . ? N11A Fe2A N16A C37A -128.0(11) . . . . ? N12A Fe2A N16A C37A 122.0(5) . . . . ? N10A Fe2A N16A C37A -64.0(5) . . . . ? C27B N11B C23B C24B -5.7(9) . . . . ? Fe2B N11B C23B C24B 178.5(4) . . . . ? C27B N11B C23B C22B 174.2(5) . . . . ? Fe2B N11B C23B C22B -1.6(7) . . . . ? N11B C23B C24B C25B 4.3(9) . . . . ? C22B C23B C24B C25B -175.6(6) . . . . ? C27A N11A C23A C24A -4.9(9) . . . . ? Fe2A N11A C23A C24A -176.5(4) . . . . ? C27A N11A C23A C22A 173.9(5) . . . . ? Fe2A N11A C23A C22A 2.3(7) . . . . ? N10A C22A C23A N11A 0.4(8) . . . . ? C21A C22A C23A N11A -174.3(6) . . . . ? N10A C22A C23A C24A 179.2(6) . . . . ? C21A C22A C23A C24A 4.5(10) . . . . ? S1A C12A N6A Fe1A 177(100) . . . . ? N7A Fe1A N6A C12A -86(3) . . . . ? N3A Fe1A N6A C12A 7.2(12) . . . . ? N8A Fe1A N6A C12A -170.2(12) . . . . ? N2A Fe1A N6A C12A 80.8(12) . . . . ? N4A Fe1A N6A C12A -68.6(12) . . . . ? N14B Fe2B N10B C22B 99.0(4) . . . . ? N11B Fe2B N10B C22B 4.0(4) . . . . ? N15B Fe2B N10B C22B -80.9(4) . . . . ? N16B Fe2B N10B C22B -168.5(4) . . . . ? N12B Fe2B N10B C22B -0.3(7) . . . . ? N14B Fe2B N10B N9B -95.7(5) . . . . ? N11B Fe2B N10B N9B 169.3(5) . . . . ? N15B Fe2B N10B N9B 84.4(5) . . . . ? N16B Fe2B N10B N9B -3.2(5) . . . . ? N12B Fe2B N10B N9B 165.0(4) . . . . ? C3B N2B N1B C1B 1.4(6) . . . . ? Fe1B N2B N1B C1B -173.1(5) . . . . ? C30A N13A N12A C28A 0.3(5) . . . . ? C30A N13A N12A Fe2A 173.6(5) . . . . ? C29A C28A N12A N13A 0.3(6) . . . . ? C27A C28A N12A N13A 179.5(5) . . . . ? C29A C28A N12A Fe2A -174.9(4) . . . . ? C27A C28A N12A Fe2A 4.3(6) . . . . ? N14A Fe2A N12A N13A 87.7(5) . . . . ? N15A Fe2A N12A N13A -94.5(5) . . . . ? N11A Fe2A N12A N13A -177.5(6) . . . . ? N16A Fe2A N12A N13A -6.6(6) . . . . ? N10A Fe2A N12A N13A -175.4(4) . . . . ? N14A Fe2A N12A C28A -99.1(4) . . . . ? N15A Fe2A N12A C28A 78.7(4) . . . . ? N11A Fe2A N12A C28A -4.3(4) . . . . ? N16A Fe2A N12A C28A 166.6(4) . . . . ? N10A Fe2A N12A C28A -2.2(7) . . . . ? N3B Fe1B N7B C13B -17(3) . . . . ? N6B Fe1B N7B C13B 44(6) . . . . ? N8B Fe1B N7B C13B 160(3) . . . . ? N2B Fe1B N7B C13B -91(3) . . . . ? N4B Fe1B N7B C13B 58(3) . . . . ? N7B Fe1B N6B C12B -51(5) . . . . ? N3B Fe1B N6B C12B 10.7(13) . . . . ? N8B Fe1B N6B C12B -167.0(13) . . . . ? N2B Fe1B N6B C12B 84.1(13) . . . . ? N4B Fe1B N6B C12B -64.9(13) . . . . ? N14B Fe2B N15B C32B 62(6) . . . . ? N11B Fe2B N15B C32B -9.2(12) . . . . ? N16B Fe2B N15B C32B 167.3(12) . . . . ? N12B Fe2B N15B C32B -84.6(12) . . . . ? N10B Fe2B N15B C32B 64.3(12) . . . . ? N14A Fe2A N15A C32A 61(4) . . . . ? N11A Fe2A N15A C32A -9.0(13) . . . . ? N16A Fe2A N15A C32A 167.6(14) . . . . ? N12A Fe2A N15A C32A -84.4(14) . . . . ? N10A Fe2A N15A C32A 64.6(14) . . . . ? C8B N3B C4B C5B -3.8(9) . . . . ? Fe1B N3B C4B C5B -179.5(4) . . . . ? C8B N3B C4B C3B 177.8(5) . . . . ? Fe1B N3B C4B C3B 2.1(7) . . . . ? C6B C5B C4B N3B 1.8(8) . . . . ? C6B C5B C4B C3B 180.0(6) . . . . ? Fe1A N7A C13A S2A 24(62) . . . . ? N11B Fe2B N14B C31B 29(10) . . . . ? N15B Fe2B N14B C31B -42(13) . . . . ? N16B Fe2B N14B C31B -147(10) . . . . ? N12B Fe2B N14B C31B 105(10) . . . . ? N10B Fe2B N14B C31B -44(10) . . . . ? N7B Fe1B N8B C14B -19.3(5) . . . . ? N3B Fe1B N8B C14B 141.7(12) . . . . ? N6B Fe1B N8B C14B 157.9(5) . . . . ? N2B Fe1B N8B C14B -112.5(5) . . . . ? N4B Fe1B N8B C14B 73.3(5) . . . . ? N7B Fe1B N8B C18B 167.9(5) . . . . ? N3B Fe1B N8B C18B -31.1(16) . . . . ? N6B Fe1B N8B C18B -14.9(4) . . . . ? N2B Fe1B N8B C18B 74.8(5) . . . . ? N4B Fe1B N8B C18B -99.5(4) . . . . ? C11A N5A N4A C9A -2.4(6) . . . . ? C11A N5A N4A Fe1A 169.2(6) . . . . ? N7A Fe1A N4A N5A 91.3(6) . . . . ? N3A Fe1A N4A N5A -172.1(7) . . . . ? N6A Fe1A N4A N5A -87.6(6) . . . . ? N8A Fe1A N4A N5A -0.4(7) . . . . ? N2A Fe1A N4A N5A -168.1(5) . . . . ? N7A Fe1A N4A C9A -97.6(4) . . . . ? N3A Fe1A N4A C9A -1.1(4) . . . . ? N6A Fe1A N4A C9A 83.5(4) . . . . ? N8A Fe1A N4A C9A 170.7(4) . . . . ? N2A Fe1A N4A C9A 3.0(7) . . . . ? C11B N5B N4B C9B -2.2(6) . . . . ? C11B N5B N4B Fe1B 166.5(5) . . . . ? N7B Fe1B N4B N5B 94.6(6) . . . . ? N3B Fe1B N4B N5B -170.3(6) . . . . ? N6B Fe1B N4B N5B -86.2(6) . . . . ? N8B Fe1B N4B N5B 1.7(6) . . . . ? N2B Fe1B N4B N5B -167.8(4) . . . . ? N7B Fe1B N4B C9B -97.4(4) . . . . ? N3B Fe1B N4B C9B -2.4(4) . . . . ? N6B Fe1B N4B C9B 81.8(4) . . . . ? N8B Fe1B N4B C9B 169.7(4) . . . . ? N2B Fe1B N4B C9B 0.2(7) . . . . ? Fe2B N14B C31B S3B 23(30) . . . . ? C22B N10B N9B C20B -1.7(5) . . . . ? Fe2B N10B N9B C20B -167.9(5) . . . . ? N9B N10B C22B C21B 1.6(6) . . . . ? Fe2B N10B C22B C21B 171.1(4) . . . . ? N9B N10B C22B C23B -175.6(4) . . . . ? Fe2B N10B C22B C23B -6.0(6) . . . . ? N11B C23B C22B N10B 5.1(8) . . . . ? C24B C23B C22B N10B -174.9(5) . . . . ? N11B C23B C22B C21B -171.2(6) . . . . ? C24B C23B C22B C21B 8.7(10) . . . . ? Fe1B N6B C12B S1B 172(10) . . . . ? N11A C23A C24A C25A 4.0(9) . . . . ? C22A C23A C24A C25A -174.7(6) . . . . ? N12B N13B C30B C29B -1.3(6) . . . . ? Fe2A N15A C32A S4A 151(28) . . . . ? N7A Fe1A N8A C14A -41.8(5) . . . . ? N3A Fe1A N8A C14A 117.4(13) . . . . ? N6A Fe1A N8A C14A 134.6(5) . . . . ? N2A Fe1A N8A C14A -136.2(5) . . . . ? N4A Fe1A N8A C14A 50.4(5) . . . . ? N7A Fe1A N8A C18A 147.2(4) . . . . ? N3A Fe1A N8A C18A -53.6(15) . . . . ? N6A Fe1A N8A C18A -36.4(4) . . . . ? N2A Fe1A N8A C18A 52.7(4) . . . . ? N4A Fe1A N8A C18A -120.6(4) . . . . ? C3A N2A N1A C1A 1.0(6) . . . . ? Fe1A N2A N1A C1A -173.1(5) . . . . ? C23B C24B C25B C26B 0.4(10) . . . . ? N15A Fe2A N14A C31A -33(5) . . . . ? N11A Fe2A N14A C31A 37(2) . . . . ? N16A Fe2A N14A C31A -140(2) . . . . ? N12A Fe2A N14A C31A 112(2) . . . . ? N10A Fe2A N14A C31A -37(2) . . . . ? C24B C25B C26B C27B -3.5(9) . . . . ? N11B C27B C26B C25B 2.4(9) . . . . ? C28B C27B C26B C25B 178.7(6) . . . . ? N12A C28A C29A C30A -0.8(7) . . . . ? C27A C28A C29A C30A -179.9(6) . . . . ? C30B N13B N12B C28B 1.4(5) . . . . ? C30B N13B N12B Fe2B 175.2(5) . . . . ? N14B Fe2B N12B N13B 88.7(5) . . . . ? N11B Fe2B N12B N13B -176.2(5) . . . . ? N15B Fe2B N12B N13B -92.6(5) . . . . ? N16B Fe2B N12B N13B -4.1(6) . . . . ? N10B Fe2B N12B N13B -172.0(4) . . . . ? N14B Fe2B N12B C28B -97.8(4) . . . . ? N11B Fe2B N12B C28B -2.7(4) . . . . ? N15B Fe2B N12B C28B 81.0(4) . . . . ? N16B Fe2B N12B C28B 169.4(4) . . . . ? N10B Fe2B N12B C28B 1.5(6) . . . . ? N14B Fe2B N16B C33B -150.1(5) . . . . ? N11B Fe2B N16B C33B 56.5(15) . . . . ? N15B Fe2B N16B C33B 32.1(5) . . . . ? N12B Fe2B N16B C33B -56.7(5) . . . . ? N10B Fe2B N16B C33B 116.8(5) . . . . ? N14B Fe2B N16B C37B 38.6(5) . . . . ? N11B Fe2B N16B C37B -114.8(13) . . . . ? N15B Fe2B N16B C37B -139.2(5) . . . . ? N12B Fe2B N16B C37B 132.0(4) . . . . ? N10B Fe2B N16B C37B -54.5(5) . . . . ? N13B N12B C28B C29B -1.0(6) . . . . ? Fe2B N12B C28B C29B -176.6(4) . . . . ? N13B N12B C28B C27B -180.0(5) . . . . ? Fe2B N12B C28B C27B 4.5(6) . . . . ? N11B C27B C28B N12B -4.0(7) . . . . ? C26B C27B C28B N12B 179.4(6) . . . . ? N11B C27B C28B C29B 177.4(6) . . . . ? C26B C27B C28B C29B 0.8(10) . . . . ? N5B N4B C9B C10B 1.2(6) . . . . ? Fe1B N4B C9B C10B -171.2(4) . . . . ? N5B N4B C9B C8B 177.0(5) . . . . ? Fe1B N4B C9B C8B 4.6(7) . . . . ? C33B N16B C37B C36B -2.0(8) . . . . ? Fe2B N16B C37B C36B 169.6(4) . . . . ? C35B C36B C37B N16B -0.1(9) . . . . ? N10A N9A C20A C21A 1.2(5) . . . . ? C21A C22A N10A N9A 1.2(6) . . . . ? C23A C22A N10A N9A -174.6(4) . . . . ? C21A C22A N10A Fe2A 173.0(4) . . . . ? C23A C22A N10A Fe2A -2.8(7) . . . . ? C20A N9A N10A C22A -1.5(5) . . . . ? C20A N9A N10A Fe2A -170.7(5) . . . . ? N14A Fe2A N10A C22A 98.5(4) . . . . ? N15A Fe2A N10A C22A -81.3(4) . . . . ? N11A Fe2A N10A C22A 2.9(4) . . . . ? N16A Fe2A N10A C22A -168.3(4) . . . . ? N12A Fe2A N10A C22A 0.8(7) . . . . ? N14A Fe2A N10A N9A -93.0(5) . . . . ? N15A Fe2A N10A N9A 87.3(5) . . . . ? N11A Fe2A N10A N9A 171.5(5) . . . . ? N16A Fe2A N10A N9A 0.3(5) . . . . ? N12A Fe2A N10A N9A 169.3(4) . . . . ? C18A N8A C14A C15A 5.9(9) . . . . ? Fe1A N8A C14A C15A -165.2(5) . . . . ? C15B C16B C17B C18B 2.0(7) . . . . ? C35B C16B C17B C18B -177.4(4) . . . . ? N11A C27A C26A C25A 1.6(9) . . . . ? C28A C27A C26A C25A 178.3(6) . . . . ? C4A N3A C8A C7A 2.0(9) . . . . ? Fe1A N3A C8A C7A 177.3(5) . . . . ? C4A N3A C8A C9A -173.1(5) . . . . ? Fe1A N3A C8A C9A 2.1(7) . . . . ? N10B N9B C20B C21B 1.1(6) . . . . ? Fe2B N15B C32B S4B 168(20) . . . . ? C8A N3A C4A C5A -3.8(9) . . . . ? Fe1A N3A C4A C5A -178.9(4) . . . . ? C8A N3A C4A C3A 177.8(5) . . . . ? Fe1A N3A C4A C3A 2.6(7) . . . . ? C6A C5A C4A N3A 2.3(9) . . . . ? C6A C5A C4A C3A -179.4(6) . . . . ? C4B N3B C8B C7B 3.1(9) . . . . ? Fe1B N3B C8B C7B 178.9(5) . . . . ? C4B N3B C8B C9B -173.4(5) . . . . ? Fe1B N3B C8B C9B 2.4(7) . . . . ? N4B C9B C8B C7B 179.2(6) . . . . ? C10B C9B C8B C7B -6.1(11) . . . . ? N4B C9B C8B N3B -4.6(8) . . . . ? C10B C9B C8B N3B 170.1(6) . . . . ? C4B C5B C6B C7B 1.0(8) . . . . ? C14A N8A C18A C17A -4.7(8) . . . . ? Fe1A N8A C18A C17A 166.9(4) . . . . ? N4B N5B C11B C10B 2.3(6) . . . . ? C27A C26A C25A C24A -2.4(10) . . . . ? C23A C24A C25A C26A -0.2(10) . . . . ? N1A N2A C3A C2A -0.4(7) . . . . ? Fe1A N2A C3A C2A 175.2(5) . . . . ? N1A N2A C3A C4A -179.0(5) . . . . ? Fe1A N2A C3A C4A -3.3(7) . . . . ? N3A C4A C3A N2A 0.6(7) . . . . ? C5A C4A C3A N2A -177.8(6) . . . . ? N3A C4A C3A C2A -177.6(7) . . . . ? C5A C4A C3A C2A 4.0(10) . . . . ? N3B C8B C7B C6B -0.3(10) . . . . ? C9B C8B C7B C6B 175.6(6) . . . . ? C5B C6B C7B C8B -1.6(10) . . . . ? N5A N4A C9A C10A 0.8(7) . . . . ? Fe1A N4A C9A C10A -173.6(5) . . . . ? N5A N4A C9A C8A 177.0(5) . . . . ? Fe1A N4A C9A C8A 2.6(7) . . . . ? C7A C8A C9A N4A -177.9(6) . . . . ? N3A C8A C9A N4A -3.1(8) . . . . ? C7A C8A C9A C10A -2.6(11) . . . . ? N3A C8A C9A C10A 172.2(7) . . . . ? N9A C20A C21A C22A -0.5(6) . . . . ? N10A C22A C21A C20A -0.5(7) . . . . ? C23A C22A C21A C20A 174.4(6) . . . . ? Fe2A N14A C31A S3A 41(14) . . . . ? N8A C18A C17A C16A 0.5(8) . . . . ? C15A C16A C17A C18A 2.7(8) . . . . ? C35A C16A C17A C18A -177.2(4) . . . . ? C4A C5A C6A C7A 0.9(9) . . . . ? N8A C14A C15A C16A -2.8(9) . . . . ? C17A C16A C15A C14A -1.6(8) . . . . ? C35A C16A C15A C14A 178.3(4) . . . . ? C14B N8B C18B C17B -1.6(8) . . . . ? Fe1B N8B C18B C17B 171.7(4) . . . . ? C16B C17B C18B N8B -1.4(8) . . . . ? N3A C8A C7A C6A 1.1(10) . . . . ? C9A C8A C7A C6A 175.5(6) . . . . ? C5A C6A C7A C8A -2.5(10) . . . . ? N2A C3A C2A C1A -0.2(8) . . . . ? C4A C3A C2A C1A 178.0(7) . . . . ? C33A N16A C37A C36A 0.1(9) . . . . ? Fe2A N16A C37A C36A 170.4(4) . . . . ? C35A C36A C37A N16A -1.6(9) . . . . ? N13B C30B C29B C28B 0.6(7) . . . . ? N12B C28B C29B C30B 0.2(7) . . . . ? C27B C28B C29B C30B 179.0(6) . . . . ? C18B N8B C14B C15B 4.1(8) . . . . ? Fe1B N8B C14B C15B -168.9(4) . . . . ? N9B C20B C21B C22B -0.2(6) . . . . ? N10B C22B C21B C20B -0.9(7) . . . . ? C23B C22B C21B C20B 175.5(6) . . . . ? N5B C11B C10B C9B -1.3(7) . . . . ? N4B C9B C10B C11B 0.0(7) . . . . ? C8B C9B C10B C11B -175.0(6) . . . . ? Fe1B N7B C13B S2B 93(38) . . . . ? C33B C34B C35B C36B -4.5(8) . . . . ? C33B C34B C35B C16B 175.3(4) . . . . ? C37B C36B C35B C34B 3.4(9) . . . . ? C37B C36B C35B C16B -176.5(4) . . . . ? C15B C16B C35B C34B -18.5(6) . . . . ? C17B C16B C35B C34B 160.9(6) . . . . ? C15B C16B C35B C36B 161.3(8) . . . . ? C17B C16B C35B C36B -19.2(5) . . . . ? C28A C29A C30A N13A 1.0(7) . . . . ? N12A N13A C30A C29A -0.8(6) . . . . ? N4A C9A C10A C11A 0.8(8) . . . . ? C8A C9A C10A C11A -174.8(6) . . . . ? N2B N1B C1B C2B -1.5(7) . . . . ? C3B C2B C1B N1B 0.9(7) . . . . ? C33A C34A C35A C36A -2.7(8) . . . . ? C33A C34A C35A C16A 176.5(4) . . . . ? C37A C36A C35A C34A 2.9(9) . . . . ? C37A C36A C35A C16A -176.4(4) . . . . ? C15A C16A C35A C34A 16.9(6) . . . . ? C17A C16A C35A C34A -163.2(6) . . . . ? C15A C16A C35A C36A -163.9(7) . . . . ? C17A C16A C35A C36A 16.0(6) . . . . ? C17B C16B C15B C14B 0.2(9) . . . . ? C35B C16B C15B C14B 179.6(4) . . . . ? N8B C14B C15B C16B -3.5(9) . . . . ? C37A N16A C33A C34A 0.1(9) . . . . ? Fe2A N16A C33A C34A -170.4(4) . . . . ? C35A C34A C33A N16A 1.3(9) . . . . ? N2A N1A C1A C2A -1.1(7) . . . . ? C3A C2A C1A N1A 0.7(7) . . . . ? N4A N5A C11A C10A 3.0(7) . . . . ? C9A C10A C11A N5A -2.2(7) . . . . ? N1B N2B C3B C2B -0.7(7) . . . . ? Fe1B N2B C3B C2B 175.3(4) . . . . ? N1B N2B C3B C4B -179.6(5) . . . . ? Fe1B N2B C3B C4B -3.5(7) . . . . ? C1B C2B C3B N2B -0.1(8) . . . . ? C1B C2B C3B C4B 178.6(7) . . . . ? N3B C4B C3B N2B 1.1(8) . . . . ? C5B C4B C3B N2B -177.3(6) . . . . ? N3B C4B C3B C2B -177.6(6) . . . . ? C5B C4B C3B C2B 4.1(10) . . . . ? C37B N16B C33B C34B 0.8(9) . . . . ? Fe2B N16B C33B C34B -170.9(4) . . . . ? C35B C34B C33B N16B 2.6(9) . . . . ? _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.910 _refine_diff_density_max 0.648 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.054