Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global # 1. SUBMISSION DETAILS _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' _publ_contact_author_name 'Dr Martha Elena Sosa-Torres' _publ_contact_author_address ; ivision de Estudios de Posgrado, Facultad de Quimica Universidad Nacional Autonoma de Mexico Ciudad Universitaria Mexico, D.F. 04510 MEXICO ; loop_ _publ_author_name 'Bernes, Sylvain' 'Ortiz-Frade, Luis' 'Sosa-Torres, Martha Elena' 'Ugalde-Saldivar' 'Victor Manuel' _publ_contact_author_phone ? _publ_contact_author_fax ? _publ_contact_author_email 'MEST@SERVIDOR.UNAM.MX' _publ_requested_coeditor_name ? _publ_contact_letter ; ; _publ_section_title ; Novel iron(II) complexes with hexadentate nitrogen ligands obtained via intramolecular redox reactions ; #============================================================================ #============================================================================ # 3. TITLE AND AUTHOR LIST _publ_section_title ; # Aqui viene el titulo de su articulo ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Dr. Yosoy Anonimo' ; # Aqui viene la direccion donde trabaja (?) el Dr. Anonimo ; #============================================================================ # 4. TEXT # En esta parte viene todo el texto de su articulo en caso de qurer publicar # en Acta Cryst. Necesitaran probablemente los siguientes items: # _publ_section_abstract # _publ_section_comment # _publ_section_exptl_prep # _publ_section_references # _publ_section_figure_captions # _publ_section_acknowledgements # Las referencias para la resolucion y el refinamiento de la(s) # estructura(s) son: _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1992). SIR92 Users manual, University of Bari, Italy. Fait, J. (1991). XSCANS Users Manual, Siemens Analytical X-ray Instruments Inc., Madison, WI, USA. Sheldrick, G.M. (1995). SHELXTL-plus, release 5.03, Siemens Analytical X-ray Instruments Inc., Madison, WI, USA. Sheldrick, G.M. (1997). SHELX97 Users Manual, University of G\"ottingen, Germany. ; # En caso de usar este archivo como material suplementario para su(s) # estructura(s), esta parte puede quedarse vacia. #=========================================================================== # LOS SIGUIENTES "data" CORRESPONDEN A SU(S) ESTRUCTURA(S) CON UNA # CLAVE QUE SIEMPRE EL LA QUE SE USO EN LA USAI #=========================================================================== data_msunom _database_code_CSD 168495 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C71 H68 B2 Fe N6 O' _chemical_formula_weight 1098.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.850(5) _cell_length_b 12.015(3) _cell_length_c 26.864(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.227(5) _cell_angle_gamma 90.00 _cell_volume 5760(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.39 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.267 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2320 _exptl_absorpt_coefficient_mu 0.313 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54868 _diffrn_reflns_av_R_equivalents 0.1093 _diffrn_reflns_av_sigmaI/netI 0.1308 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10155 _reflns_number_gt 5011 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0174P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00000(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10155 _refine_ls_number_parameters 732 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1337 _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.0817 _refine_ls_wR_factor_gt 0.0672 _refine_ls_goodness_of_fit_ref 0.829 _refine_ls_restrained_S_all 0.829 _refine_ls_shift/su_max 10.879 _refine_ls_shift/su_mean 0.015 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 0.25956(2) 0.84652(4) 0.612744(17) 0.03709(14) Uani 1 1 d . . . N1 N 0.28288(13) 0.7704(2) 0.67666(9) 0.0366(7) Uani 1 1 d . . . N2 N 0.30189(15) 0.9797(2) 0.64906(10) 0.0488(8) Uani 1 1 d . . . H200 H 0.3327 1.0168 0.6282 0.059 Uiso 1 1 calc R . . N3 N 0.15896(13) 0.9074(2) 0.62932(10) 0.0408(7) Uani 1 1 d . . . N4 N 0.24821(16) 0.9238(2) 0.55359(10) 0.0473(8) Uani 1 1 d . . . N5 N 0.35252(14) 0.7998(2) 0.58138(10) 0.0395(7) Uani 1 1 d . . . N6 N 0.19854(15) 0.7231(2) 0.58749(9) 0.0417(7) Uani 1 1 d . . . O1 O 0.03539(12) 0.82953(18) 0.64217(8) 0.0571(7) Uani 1 1 d . . . C1 C 0.26709(16) 0.6649(3) 0.68975(13) 0.0454(9) Uani 1 1 d . . . H1 H 0.2411 0.6204 0.6669 0.055 Uiso 1 1 calc R . . C2 C 0.28703(19) 0.6199(3) 0.73444(16) 0.0614(12) Uani 1 1 d . . . H2 H 0.2751 0.5465 0.7419 0.074 Uiso 1 1 calc R . . C3 C 0.3250(2) 0.6848(4) 0.76817(15) 0.0793(15) Uani 1 1 d . . . H3 H 0.3385 0.6566 0.7993 0.095 Uiso 1 1 calc R . . C4 C 0.3428(2) 0.7917(4) 0.75564(15) 0.0702(13) Uani 1 1 d . . . H4 H 0.3691 0.8367 0.7781 0.084 Uiso 1 1 calc R . . C5 C 0.32185(18) 0.8318(3) 0.71009(14) 0.0448(9) Uani 1 1 d . . . C6 C 0.34614(19) 0.9427(3) 0.69246(14) 0.0650(12) Uani 1 1 d . . . H6A H 0.3411 0.9964 0.7191 0.078 Uiso 1 1 calc R . . H6B H 0.3986 0.9394 0.6839 0.078 Uiso 1 1 calc R . . C7 C 0.23915(19) 1.0552(3) 0.66226(13) 0.0630(11) Uani 1 1 d . . . H7A H 0.2291 1.1070 0.6353 0.076 Uiso 1 1 calc R . . H7B H 0.2525 1.0975 0.6919 0.076 Uiso 1 1 calc R . . C8 C 0.17060(18) 0.9856(3) 0.67152(12) 0.0559(11) Uani 1 1 d . . . H8A H 0.1772 0.9443 0.7023 0.067 Uiso 1 1 calc R . . H8B H 0.1271 1.0334 0.6746 0.067 Uiso 1 1 calc R . . C9 C 0.12545(18) 0.9633(3) 0.58384(13) 0.0581(11) Uani 1 1 d . . . H9A H 0.0977 1.0286 0.5940 0.070 Uiso 1 1 calc R . . H9B H 0.0904 0.9127 0.5675 0.070 Uiso 1 1 calc R . . C10 C 0.18445(19) 0.9978(3) 0.54713(13) 0.0669(12) Uani 1 1 d . . . H10A H 0.1645 0.9926 0.5133 0.080 Uiso 1 1 calc R . . H10B H 0.1996 1.0742 0.5533 0.080 Uiso 1 1 calc R . . C11 C 0.2976(2) 0.9108(3) 0.51992(13) 0.0620(11) Uani 1 1 d . . . H11 H 0.2942 0.9451 0.4889 0.074 Uiso 1 1 calc R . . C12 C 0.3581(2) 0.8394(3) 0.53415(14) 0.0518(10) Uani 1 1 d . . . C13 C 0.4168(2) 0.8112(3) 0.50407(14) 0.0687(12) Uani 1 1 d . . . H13 H 0.4187 0.8388 0.4718 0.082 Uiso 1 1 calc R . . C14 C 0.4723(2) 0.7424(3) 0.52203(16) 0.0721(13) Uani 1 1 d . . . H14 H 0.5122 0.7224 0.5022 0.087 Uiso 1 1 calc R . . C15 C 0.46785(19) 0.7037(3) 0.56987(15) 0.0564(11) Uani 1 1 d . . . H15 H 0.5052 0.6580 0.5832 0.068 Uiso 1 1 calc R . . C16 C 0.40762(19) 0.7333(3) 0.59782(12) 0.0456(9) Uani 1 1 d . . . H16 H 0.4050 0.7055 0.6300 0.055 Uiso 1 1 calc R . . C17 C 0.11207(18) 0.8100(3) 0.64206(12) 0.0422(9) Uani 1 1 d . . . H17 H 0.1279 0.7825 0.6750 0.051 Uiso 1 1 calc R . . C18 C 0.1279(2) 0.7222(3) 0.60414(12) 0.0412(9) Uani 1 1 d . . . C19 C 0.07557(19) 0.6464(3) 0.58745(13) 0.0572(10) Uani 1 1 d . . . H19 H 0.0272 0.6473 0.5997 0.069 Uiso 1 1 calc R . . C20 C 0.0955(2) 0.5693(3) 0.55244(15) 0.0740(13) Uani 1 1 d . . . H20 H 0.0605 0.5184 0.5401 0.089 Uiso 1 1 calc R . . C21 C 0.1672(2) 0.5684(3) 0.53603(14) 0.0700(12) Uani 1 1 d . . . H21 H 0.1822 0.5158 0.5128 0.084 Uiso 1 1 calc R . . C22 C 0.21685(19) 0.6456(3) 0.55412(13) 0.0553(10) Uani 1 1 d . . . H22 H 0.2657 0.6443 0.5427 0.066 Uiso 1 1 calc R . . C23 C 0.00636(18) 0.8731(3) 0.68724(14) 0.0708(12) Uani 1 1 d . . . H23A H 0.0333 0.8416 0.7152 0.106 Uiso 1 1 calc R . . H23B H -0.0458 0.8544 0.6893 0.106 Uiso 1 1 calc R . . H23C H 0.0120 0.9525 0.6876 0.106 Uiso 1 1 calc R . . B1 B 0.4157(2) 0.3012(3) 0.63040(14) 0.0379(10) Uani 1 1 d . . . C30 C 0.34638(19) 0.3101(2) 0.66984(13) 0.0419(9) Uani 1 1 d . . . C31 C 0.2744(2) 0.3424(3) 0.65624(13) 0.0596(11) Uani 1 1 d . . . H31 H 0.2646 0.3598 0.6230 0.071 Uiso 1 1 calc R . . C32 C 0.2162(2) 0.3504(3) 0.68910(19) 0.0795(14) Uani 1 1 d . . . H32 H 0.1688 0.3714 0.6776 0.095 Uiso 1 1 calc R . . C33 C 0.2280(3) 0.3275(3) 0.73835(19) 0.0802(15) Uani 1 1 d . . . H33 H 0.1890 0.3320 0.7607 0.096 Uiso 1 1 calc R . . C34 C 0.2983(3) 0.2978(3) 0.75406(15) 0.0849(15) Uani 1 1 d . . . H34 H 0.3078 0.2831 0.7876 0.102 Uiso 1 1 calc R . . C35 C 0.3551(2) 0.2895(3) 0.72064(15) 0.0706(12) Uani 1 1 d . . . H35 H 0.4023 0.2689 0.7327 0.085 Uiso 1 1 calc R . . C36 C 0.45470(16) 0.1761(3) 0.63251(13) 0.0399(9) Uani 1 1 d . . . C37 C 0.49161(19) 0.1384(3) 0.67520(14) 0.0575(10) Uani 1 1 d . . . H37 H 0.4914 0.1839 0.7032 0.069 Uiso 1 1 calc R . . C38 C 0.52864(19) 0.0376(4) 0.67883(16) 0.0675(12) Uani 1 1 d . . . H38 H 0.5517 0.0172 0.7088 0.081 Uiso 1 1 calc R . . C39 C 0.5316(2) -0.0316(3) 0.6391(2) 0.0712(13) Uani 1 1 d . . . H39 H 0.5558 -0.1000 0.6415 0.085 Uiso 1 1 calc R . . C40 C 0.4984(2) 0.0017(3) 0.59582(17) 0.0684(12) Uani 1 1 d . . . H40 H 0.5010 -0.0436 0.5678 0.082 Uiso 1 1 calc R . . C41 C 0.46006(18) 0.1033(3) 0.59252(13) 0.0549(10) Uani 1 1 d . . . H41 H 0.4373 0.1228 0.5623 0.066 Uiso 1 1 calc R . . C42 C 0.38285(17) 0.3280(3) 0.57455(12) 0.0432(9) Uani 1 1 d . . . C43 C 0.33233(19) 0.2582(3) 0.54926(14) 0.0595(11) Uani 1 1 d . . . H43 H 0.3168 0.1938 0.5653 0.071 Uiso 1 1 calc R . . C44 C 0.3041(2) 0.2790(4) 0.50212(16) 0.0695(12) Uani 1 1 d . . . H44 H 0.2713 0.2288 0.4868 0.083 Uiso 1 1 calc R . . C45 C 0.3248(2) 0.3741(4) 0.47786(14) 0.0717(13) Uani 1 1 d . . . H45 H 0.3061 0.3887 0.4459 0.086 Uiso 1 1 calc R . . C46 C 0.3728(2) 0.4474(3) 0.50068(15) 0.0672(12) Uani 1 1 d . . . H46 H 0.3866 0.5126 0.4846 0.081 Uiso 1 1 calc R . . C47 C 0.40098(18) 0.4240(3) 0.54790(14) 0.0526(10) Uani 1 1 d . . . H47 H 0.4338 0.4748 0.5628 0.063 Uiso 1 1 calc R . . C48 C 0.48082(19) 0.3910(3) 0.64470(12) 0.0394(9) Uani 1 1 d . . . C49 C 0.5523(2) 0.3819(3) 0.62561(12) 0.0498(10) Uani 1 1 d . . . H49 H 0.5627 0.3213 0.6054 0.060 Uiso 1 1 calc R . . C50 C 0.6085(2) 0.4584(3) 0.63513(13) 0.0603(11) Uani 1 1 d . . . H50 H 0.6554 0.4484 0.6212 0.072 Uiso 1 1 calc R . . C51 C 0.5960(3) 0.5482(3) 0.66467(15) 0.0719(13) Uani 1 1 d . . . H51 H 0.6339 0.5996 0.6714 0.086 Uiso 1 1 calc R . . C52 C 0.5265(3) 0.5609(3) 0.68422(14) 0.0701(12) Uani 1 1 d . . . H52 H 0.5167 0.6221 0.7042 0.084 Uiso 1 1 calc R . . C53 C 0.4702(2) 0.4833(3) 0.67454(13) 0.0555(10) Uani 1 1 d . . . H53 H 0.4236 0.4938 0.6887 0.067 Uiso 1 1 calc R . . #data_publicidad_para_la_USAI #============================================================================ data_mex1 _database_code_CSD 168496 _audit_creation_method SHELXL-97 _audit_creation_date '1997-12-11' loop_ _audit_contact_author_name _audit_contact_author_address _audit_contact_author_email _audit_contact_author_fax _audit_contact_author_phone 'Bernes, Sylvain' ; Facultad de Quimica, USAI Universidad Nacional Autonoma de Mexico Coyoacan 04510 Mexico, D.F. ; 'sbernes@HunabKu.pquim.unam.mx' '(525)6232521' '(525)6232524' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H70 B2 Fe N6 O' _chemical_formula_structural '[C24 H30 N6 O Fe] [B (C6 H5)4 ]2' _chemical_formula_weight 1112.81 _chemical_melting_point ? _chemical_compound_source ? 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' 'B' 'B' 0.0013 0.0007 '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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.1077(2) _cell_length_b 17.24550(10) _cell_length_c 39.8316(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.0977(7) _cell_angle_gamma 90.00 _cell_volume 12438.4(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'needle' _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.188 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4704 _exptl_absorpt_coefficient_mu 0.291 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_T_max 0.96 _exptl_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_source_current 45 _diffrn_source_voltage 50 _diffrn_source_power 2.25 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART-CCD' _diffrn_measurement_method ? _diffrn_detector 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8970 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0761 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 18.00 _reflns_number_total 8537 _reflns_number_gt 6217 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'XSCANS 2.10b (Fait, 1991)' _computing_cell_refinement 'XSCANS 2.10b (Fait, 1991)' _computing_data_reduction 'XSCANS 2.10b (Fait, 1991)' _computing_structure_solution 'SIR92 (Altomare et al., 1992)' _computing_structure_refinement 'SHELX97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL 5.03 (Sheldrick, 1995)' _computing_publication_material 'SHELX97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+14.4650P] 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 SHELXL _refine_ls_extinction_coef 0.00068(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 8537 _refine_ls_number_parameters 1479 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1121 _refine_ls_R_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.1505 _refine_ls_wR_factor_obs 0.1338 _refine_ls_goodness_of_fit_ref 1.160 _refine_ls_restrained_S_all 1.160 _refine_ls_shift/su_max 0.945 _refine_ls_shift/su_mean 0.025 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.72746(8) -0.06268(8) -0.14644(3) 0.0633(5) Uani 1 d . . . N1 N 0.6478(7) -0.0173(5) -0.1189(3) 0.067(3) Uani 1 d . . . C1 C 0.6516(8) 0.0091(7) -0.0871(4) 0.088(4) Uani 1 d . . . H1A H 0.6969 0.0055 -0.0761 0.105 Uiso 1 calc R . . C2 C 0.5956(11) 0.0399(8) -0.0701(3) 0.095(5) Uani 1 d . . . H2A H 0.6031 0.0608 -0.0489 0.114 Uiso 1 calc R . . C3 C 0.5256(10) 0.0406(7) -0.0845(5) 0.099(5) Uani 1 d . . . H3A H 0.4849 0.0593 -0.0729 0.119 Uiso 1 calc R . . C4 C 0.5188(8) 0.0121(8) -0.1171(5) 0.087(4) Uani 1 d . . . H4A H 0.4730 0.0128 -0.1277 0.104 Uiso 1 calc R . . C5 C 0.5796(10) -0.0174(6) -0.1340(4) 0.067(3) Uani 1 d . . . C6 C 0.5766(7) -0.0528(6) -0.1684(3) 0.084(4) Uani 1 d . . . H6A H 0.5565 -0.1048 -0.1670 0.100 Uiso 1 calc R . . H6B H 0.5444 -0.0222 -0.1827 0.100 Uiso 1 calc R . . N2 N 0.6514(5) -0.0556(5) -0.1830(2) 0.067(3) Uani 1 d . . . H2B H 0.6546 -0.0995 -0.1956 0.081 Uiso 1 calc R . . C7 C 0.6693(7) 0.0110(8) -0.2051(3) 0.088(4) Uani 1 d . . . H7A H 0.6244 0.0321 -0.2148 0.106 Uiso 1 calc R . . H7B H 0.7011 -0.0059 -0.2233 0.106 Uiso 1 calc R . . C8 C 0.7078(7) 0.0720(7) -0.1847(3) 0.090(4) Uani 1 d . . . H8A H 0.7277 0.1116 -0.1994 0.108 Uiso 1 calc R . . H8B H 0.6728 0.0963 -0.1696 0.108 Uiso 1 calc R . . N3 N 0.7686(6) 0.0360(6) -0.1650(3) 0.084(3) Uani 1 d . . . C9 C 0.8369(7) 0.0186(9) -0.1855(3) 0.106(4) Uani 1 d . . . H9A H 0.8393 0.0543 -0.2042 0.127 Uiso 1 calc R . . H9B H 0.8803 0.0268 -0.1717 0.127 Uiso 1 calc R . . C10 C 0.8376(7) -0.0633(10) -0.1986(3) 0.110(5) Uani 1 d . . . H10A H 0.8166 -0.0652 -0.2210 0.132 Uiso 1 calc R . . H10B H 0.8877 -0.0829 -0.1995 0.132 Uiso 1 calc R . . N4 N 0.7933(5) -0.1097(8) -0.1755(2) 0.071(3) Uani 1 d . . . C11 C 0.7972(8) -0.1841(12) -0.1753(3) 0.092(5) Uani 1 d . . . H11A H 0.8302 -0.2107 -0.1889 0.111 Uiso 1 calc R . . C12 C 0.7475(8) -0.2249(12) -0.1527(3) 0.073(4) Uani 1 d . . . C13 C 0.7407(9) -0.3024(12) -0.1479(4) 0.095(5) Uani 1 d . . . H13A H 0.7687 -0.3376 -0.1601 0.114 Uiso 1 calc R . . C14 C 0.6911(12) -0.3265(9) -0.1243(5) 0.105(5) Uani 1 d . . . H14A H 0.6856 -0.3793 -0.1205 0.126 Uiso 1 calc R . . C15 C 0.6490(7) -0.2750(14) -0.1061(3) 0.089(5) Uani 1 d . . . H15A H 0.6156 -0.2923 -0.0900 0.106 Uiso 1 calc R . . C16 C 0.6582(8) -0.1963(9) -0.1126(4) 0.081(4) Uani 1 d . . . H16A H 0.6296 -0.1607 -0.1008 0.097 Uiso 1 calc R . . N5 N 0.7068(6) -0.1700(5) -0.1352(3) 0.065(3) Uani 1 d . . . C17 C 0.7885(7) 0.0839(9) -0.1350(4) 0.094(4) Uani 1 d . . . H17A H 0.7427 0.1016 -0.1244 0.113 Uiso 1 calc R . . C18 C 0.8273(9) 0.0308(11) -0.1111(4) 0.076(4) Uani 1 d . . . C19 C 0.8827(10) 0.0516(8) -0.0899(5) 0.099(4) Uani 1 d . . . H19A H 0.8994 0.1025 -0.0895 0.119 Uiso 1 calc R . . C20 C 0.9142(8) -0.0034(16) -0.0688(4) 0.108(6) Uani 1 d . . . H20A H 0.9514 0.0107 -0.0539 0.130 Uiso 1 calc R . . C21 C 0.8901(11) -0.0786(12) -0.0702(4) 0.107(5) Uani 1 d . . . H21A H 0.9114 -0.1163 -0.0566 0.128 Uiso 1 calc R . . C22 C 0.8343(9) -0.0976(8) -0.0919(4) 0.079(4) Uani 1 d . . . H22A H 0.8179 -0.1487 -0.0927 0.094 Uiso 1 calc R . . N6 N 0.8021(5) -0.0443(10) -0.1122(2) 0.068(3) Uani 1 d . . . O1 O 0.8311(5) 0.1480(8) -0.1420(2) 0.142(4) Uani 1 d . . . C23 C 0.7909(13) 0.2231(12) -0.1404(9) 0.38(2) Uani 1 d . . . H23A H 0.7701 0.2326 -0.1625 0.451 Uiso 1 calc R . . H23B H 0.7496 0.2160 -0.1252 0.451 Uiso 1 calc R . . C24 C 0.8220(14) 0.2800(13) -0.1321(8) 0.331(18) Uani 1 d . . . H24A H 0.7914 0.3242 -0.1366 0.496 Uiso 1 calc R . . H24B H 0.8673 0.2846 -0.1444 0.496 Uiso 1 calc R . . H24C H 0.8326 0.2776 -0.1085 0.496 Uiso 1 calc R . . Fe2 Fe -0.23211(8) 0.52713(8) 0.09451(4) 0.0648(5) Uani 1 d . . . N51 N -0.1496(6) 0.5669(5) 0.1223(3) 0.060(3) Uani 1 d . . . C51 C -0.1516(7) 0.5924(7) 0.1541(5) 0.075(4) Uani 1 d . . . H51A H -0.1967 0.5899 0.1652 0.090 Uiso 1 calc R . . C52 C -0.0923(12) 0.6221(7) 0.1718(3) 0.086(4) Uani 1 d . . . H52A H -0.0967 0.6377 0.1940 0.104 Uiso 1 calc R . . C53 C -0.0269(10) 0.6272(7) 0.1549(5) 0.089(4) Uani 1 d . . . H53A H 0.0146 0.6480 0.1653 0.106 Uiso 1 calc R . . C54 C -0.0234(8) 0.6008(7) 0.1217(4) 0.072(3) Uani 1 d . . . H54A H 0.0210 0.6031 0.1101 0.086 Uiso 1 calc R . . C55 C -0.0852(10) 0.5714(6) 0.1063(4) 0.061(4) Uani 1 d . . . C56 C -0.0824(7) 0.5390(6) 0.0721(3) 0.071(3) Uani 1 d . . . H56A H -0.0509 0.5710 0.0581 0.086 Uiso 1 calc R . . H56B H -0.0616 0.4872 0.0728 0.086 Uiso 1 calc R . . N52 N -0.1571(5) 0.5361(5) 0.05773(19) 0.060(2) Uani 1 d . . . H52B H -0.1603 0.4926 0.0449 0.072 Uiso 1 calc R . . C57 C -0.1757(6) 0.6037(7) 0.0360(3) 0.077(3) Uani 1 d . . . H57A H -0.2092 0.5878 0.0183 0.092 Uiso 1 calc R . . H57B H -0.1312 0.6241 0.0257 0.092 Uiso 1 calc R . . C58 C -0.2115(6) 0.6652(6) 0.0575(3) 0.078(4) Uani 1 d . . . H58A H -0.1746 0.6890 0.0719 0.094 Uiso 1 calc R . . H58B H -0.2324 0.7053 0.0432 0.094 Uiso 1 calc R . . N53 N -0.2702(5) 0.6302(5) 0.0782(3) 0.072(3) Uani 1 d . . . C59 C -0.3413(7) 0.6166(9) 0.0593(3) 0.095(4) Uani 1 d . . . H59A H -0.3463 0.6555 0.0419 0.114 Uiso 1 calc R . . H59B H -0.3825 0.6223 0.0746 0.114 Uiso 1 calc R . . C60 C -0.3441(7) 0.5361(10) 0.0434(3) 0.103(4) Uani 1 d . . . H60A H -0.3947 0.5178 0.0422 0.123 Uiso 1 calc R . . H60B H -0.3240 0.5376 0.0208 0.123 Uiso 1 calc R . . N54 N -0.3000(6) 0.4850(9) 0.0647(3) 0.085(4) Uani 1 d . . . C61 C -0.3057(8) 0.4127(13) 0.0626(3) 0.094(5) Uani 1 d . . . H61A H -0.3388 0.3885 0.0482 0.112 Uiso 1 calc R . . C62 C -0.2566(9) 0.3699(11) 0.0846(4) 0.080(4) Uani 1 d . . . C63 C -0.2524(9) 0.2898(13) 0.0876(4) 0.101(5) Uani 1 d . . . H63A H -0.2826 0.2582 0.0746 0.121 Uiso 1 calc R . . C64 C -0.2037(12) 0.2578(10) 0.1098(5) 0.111(5) Uani 1 d . . . H64A H -0.1996 0.2042 0.1116 0.133 Uiso 1 calc R . . C65 C -0.1607(7) 0.3052(14) 0.1296(4) 0.094(4) Uani 1 d . . . H65A H -0.1283 0.2842 0.1453 0.112 Uiso 1 calc R . . C66 C -0.1663(8) 0.3856(11) 0.1257(4) 0.084(4) Uani 1 d . . . H66A H -0.1368 0.4177 0.1388 0.100 Uiso 1 calc R . . N55 N -0.2132(7) 0.4177(5) 0.1035(3) 0.071(3) Uani 1 d . . . C67 C -0.2870(7) 0.6763(10) 0.1089(4) 0.082(4) Uani 1 d . . . H67A H -0.2404 0.6932 0.1190 0.098 Uiso 1 calc R . . C68 C -0.3246(8) 0.6215(12) 0.1325(4) 0.078(4) Uani 1 d . . . C69 C -0.3741(10) 0.6456(10) 0.1565(5) 0.111(5) Uani 1 d . . . H69A H -0.3868 0.6978 0.1579 0.133 Uiso 1 calc R . . C70 C -0.4051(9) 0.5936(16) 0.1786(5) 0.130(6) Uani 1 d . . . H70A H -0.4379 0.6096 0.1951 0.156 Uiso 1 calc R . . C71 C -0.3854(10) 0.5162(13) 0.1752(4) 0.110(5) Uani 1 d . . . H71A H -0.4063 0.4794 0.1893 0.132 Uiso 1 calc R . . C72 C -0.3339(8) 0.4926(9) 0.1506(5) 0.089(4) Uani 1 d . . . H72A H -0.3203 0.4407 0.1489 0.107 Uiso 1 calc R . . N56 N -0.3045(5) 0.5458(9) 0.1294(2) 0.073(3) Uani 1 d . . . O51 O -0.3315(4) 0.7409(7) 0.1037(2) 0.107(3) Uani 1 d . . . C73 C -0.2919(9) 0.8120(12) 0.1013(7) 0.269(15) Uani 1 d . . . H73A H -0.2493 0.8090 0.1161 0.323 Uiso 1 calc R . . H73B H -0.2735 0.8172 0.0786 0.323 Uiso 1 calc R . . C74 C -0.3283(10) 0.8730(11) 0.1087(6) 0.249(11) Uani 1 d . . . H74A H -0.2987 0.9180 0.1041 0.373 Uiso 1 calc R . . H74B H -0.3412 0.8720 0.1320 0.373 Uiso 1 calc R . . H74C H -0.3725 0.8749 0.0953 0.373 Uiso 1 calc R . . B1 B 0.5175(7) 0.2389(7) 0.0131(3) 0.051(3) Uani 1 d . . . C101 C 0.5074(7) 0.3137(8) 0.0387(4) 0.064(3) Uani 1 d . . . C102 C 0.5315(6) 0.3188(8) 0.0722(4) 0.073(3) Uani 1 d . . . H10C H 0.5553 0.2764 0.0817 0.087 Uiso 1 calc R . . C103 C 0.5210(7) 0.3848(11) 0.0914(3) 0.085(4) Uani 1 d . . . H10D H 0.5373 0.3853 0.1136 0.102 Uiso 1 calc R . . C104 C 0.4874(9) 0.4492(8) 0.0785(5) 0.097(5) Uani 1 d . . . H10E H 0.4808 0.4935 0.0914 0.116 Uiso 1 calc R . . C105 C 0.4633(7) 0.4461(10) 0.0455(5) 0.099(5) Uani 1 d . . . H10F H 0.4395 0.4887 0.0360 0.119 Uiso 1 calc R . . C106 C 0.4745(7) 0.3809(11) 0.0267(3) 0.086(4) Uani 1 d . . . H10G H 0.4590 0.3815 0.0044 0.103 Uiso 1 calc R . . C107 C 0.5357(7) 0.2717(7) -0.0239(3) 0.057(3) Uani 1 d . . . C108 C 0.5015(6) 0.2501(6) -0.0542(4) 0.069(3) Uani 1 d . . . H10H H 0.4646 0.2127 -0.0532 0.082 Uiso 1 calc R . . C109 C 0.5190(8) 0.2806(9) -0.0856(3) 0.078(4) Uani 1 d . . . H10I H 0.4937 0.2645 -0.1047 0.094 Uiso 1 calc R . . C110 C 0.5747(10) 0.3353(8) -0.0877(4) 0.083(4) Uani 1 d . . . H11B H 0.5879 0.3562 -0.1084 0.100 Uiso 1 calc R . . C111 C 0.6103(7) 0.3582(7) -0.0591(5) 0.090(4) Uani 1 d . . . H11C H 0.6489 0.3936 -0.0602 0.108 Uiso 1 calc R . . C112 C 0.5886(8) 0.3284(8) -0.0284(3) 0.079(4) Uani 1 d . . . H11D H 0.6115 0.3482 -0.0093 0.095 Uiso 1 calc R . . C113 C 0.4398(8) 0.1902(9) 0.0115(2) 0.061(3) Uani 1 d . . . C114 C 0.3694(11) 0.2187(7) 0.0186(2) 0.075(4) Uani 1 d . . . H11E H 0.3650 0.2693 0.0265 0.090 Uiso 1 calc R . . C115 C 0.3053(9) 0.1750(13) 0.0145(3) 0.097(4) Uani 1 d . . . H11F H 0.2595 0.1970 0.0189 0.116 Uiso 1 calc R . . C116 C 0.3097(10) 0.0989(12) 0.0038(3) 0.094(4) Uani 1 d . . . H11G H 0.2672 0.0691 0.0012 0.112 Uiso 1 calc R . . C117 C 0.3772(12) 0.0685(8) -0.0028(3) 0.094(4) Uani 1 d . . . H11H H 0.3808 0.0174 -0.0101 0.113 Uiso 1 calc R . . C118 C 0.4410(8) 0.1120(10) 0.0012(3) 0.075(3) Uani 1 d . . . H11I H 0.4863 0.0887 -0.0030 0.090 Uiso 1 calc R . . C119 C 0.5839(8) 0.1835(7) 0.0273(4) 0.063(3) Uani 1 d . . . C120 C 0.5750(7) 0.1400(9) 0.0565(4) 0.073(3) Uani 1 d . . . H12A H 0.5292 0.1403 0.0671 0.087 Uiso 1 calc R . . C121 C 0.6312(12) 0.0966(7) 0.0704(3) 0.087(4) Uani 1 d . . . H12B H 0.6236 0.0706 0.0906 0.105 Uiso 1 calc R . . C122 C 0.6983(10) 0.0916(7) 0.0547(5) 0.093(4) Uani 1 d . . . H12D H 0.7361 0.0615 0.0637 0.111 Uiso 1 calc R . . C123 C 0.7081(8) 0.1317(9) 0.0258(5) 0.094(4) Uani 1 d . . . H12E H 0.7535 0.1295 0.0149 0.113 Uiso 1 calc R . . C124 C 0.6516(10) 0.1759(7) 0.0122(3) 0.070(3) Uani 1 d . . . H12F H 0.6599 0.2015 -0.0080 0.084 Uiso 1 calc R . . B2 B -0.0124(7) 0.2651(7) 0.0136(3) 0.046(3) Uani 1 d . . . C125 C -0.0467(6) 0.1863(7) 0.0307(4) 0.061(3) Uani 1 d . . . C126 C -0.0686(6) 0.1205(10) 0.0118(3) 0.072(3) Uani 1 d . . . H12G H -0.0633 0.1223 -0.0114 0.087 Uiso 1 calc R . . C127 C -0.0976(7) 0.0535(8) 0.0262(4) 0.084(4) Uani 1 d . . . H12H H -0.1112 0.0116 0.0128 0.100 Uiso 1 calc R . . C128 C -0.1058(6) 0.0505(8) 0.0599(5) 0.079(4) Uani 1 d . . . H12I H -0.1239 0.0055 0.0697 0.095 Uiso 1 calc R . . C129 C -0.0883(7) 0.1113(11) 0.0796(3) 0.086(4) Uani 1 d . . . H12J H -0.0956 0.1095 0.1026 0.103 Uiso 1 calc R . . C130 C -0.0586(6) 0.1778(7) 0.0641(4) 0.066(3) Uani 1 d . . . H13B H -0.0462 0.2193 0.0779 0.079 Uiso 1 calc R . . C131 C -0.0781(7) 0.3268(8) 0.0032(2) 0.051(3) Uani 1 d . . . C132 C -0.1500(10) 0.3059(7) 0.0002(3) 0.086(4) Uani 1 d . . . H13C H -0.1640 0.2560 0.0064 0.103 Uiso 1 calc R . . C133 C -0.2033(7) 0.3564(12) -0.0117(4) 0.110(5) Uani 1 d . . . H13D H -0.2523 0.3402 -0.0128 0.131 Uiso 1 calc R . . C134 C -0.1848(9) 0.4318(10) -0.0222(3) 0.098(4) Uani 1 d . . . H13E H -0.2200 0.4653 -0.0311 0.117 Uiso 1 calc R . . C135 C -0.1135(10) 0.4531(7) -0.0187(3) 0.067(3) Uani 1 d . . . H13F H -0.0995 0.5030 -0.0249 0.081 Uiso 1 calc R . . C136 C -0.0614(6) 0.4036(9) -0.0063(2) 0.056(3) Uani 1 d . . . H13G H -0.0131 0.4211 -0.0040 0.067 Uiso 1 calc R . . C137 C 0.0427(8) 0.3083(6) 0.0397(3) 0.052(3) Uani 1 d . . . C138 C 0.1191(9) 0.3076(6) 0.0381(3) 0.067(3) Uani 1 d . . . H13H H 0.1416 0.2803 0.0208 0.080 Uiso 1 calc R . . C139 C 0.1636(7) 0.3458(8) 0.0612(4) 0.083(4) Uani 1 d . . . H13I H 0.2146 0.3445 0.0585 0.100 Uiso 1 calc R . . C140 C 0.1347(10) 0.3849(7) 0.0877(4) 0.087(4) Uani 1 d . . . H14B H 0.1649 0.4086 0.1036 0.104 Uiso 1 calc R . . C141 C 0.0592(10) 0.3882(6) 0.0902(3) 0.073(4) Uani 1 d . . . H14C H 0.0372 0.4159 0.1075 0.087 Uiso 1 calc R . . C142 C 0.0159(6) 0.3502(6) 0.0668(4) 0.065(3) Uani 1 d . . . H14D H -0.0351 0.3529 0.0695 0.077 Uiso 1 calc R . . C143 C 0.0282(7) 0.2364(7) -0.0212(3) 0.053(3) Uani 1 d . . . C144 C 0.0874(8) 0.1837(7) -0.0204(3) 0.058(3) Uani 1 d . . . H14E H 0.1058 0.1684 0.0004 0.070 Uiso 1 calc R . . C145 C 0.1198(6) 0.1533(5) -0.0492(4) 0.063(3) Uani 1 d . . . H14F H 0.1600 0.1200 -0.0474 0.076 Uiso 1 calc R . . C146 C 0.0922(9) 0.1724(8) -0.0804(3) 0.075(4) Uani 1 d . . . H14G H 0.1130 0.1517 -0.0998 0.090 Uiso 1 calc R . . C147 C 0.0340(9) 0.2224(8) -0.0824(3) 0.072(4) Uani 1 d . . . H14H H 0.0145 0.2354 -0.1032 0.087 Uiso 1 calc R . . C148 C 0.0030(6) 0.2543(5) -0.0533(4) 0.062(3) Uani 1 d . . . H14I H -0.0361 0.2889 -0.0556 0.074 Uiso 1 calc R . . B3 B 0.0038(8) 0.8238(9) 0.2658(4) 0.072(4) Uani 1 d . . . C149 C 0.0733(9) 0.7658(8) 0.2576(2) 0.063(4) Uani 1 d . . . C150 C 0.1469(11) 0.7842(8) 0.2589(3) 0.087(4) Uani 1 d . . . H15B H 0.1605 0.8327 0.2671 0.104 Uiso 1 calc R . . C151 C 0.2015(7) 0.7341(12) 0.2487(3) 0.095(4) Uani 1 d . . . H15C H 0.2507 0.7496 0.2488 0.114 Uiso 1 calc R . . C152 C 0.1823(11) 0.6608(10) 0.2382(3) 0.081(4) Uani 1 d . . . H15D H 0.2188 0.6258 0.2320 0.098 Uiso 1 calc R . . C153 C 0.1100(12) 0.6396(8) 0.2370(3) 0.087(4) Uani 1 d . . . H15E H 0.0966 0.5907 0.2292 0.104 Uiso 1 calc R . . C154 C 0.0573(7) 0.6912(11) 0.2473(3) 0.077(4) Uani 1 d . . . H15F H 0.0083 0.6752 0.2475 0.093 Uiso 1 calc R . . C155 C -0.0351(8) 0.8511(8) 0.2305(4) 0.082(4) Uani 1 d . . . C156 C -0.0974(12) 0.8980(10) 0.2303(4) 0.128(5) Uani 1 d . . . H15G H -0.1197 0.9084 0.2509 0.154 Uiso 1 calc R . . C157 C -0.1296(9) 0.9311(10) 0.2016(7) 0.147(6) Uani 1 d . . . H15H H -0.1716 0.9617 0.2035 0.176 Uiso 1 calc R . . C158 C -0.0985(14) 0.9179(11) 0.1710(5) 0.153(7) Uani 1 d . . . H15I H -0.1186 0.9389 0.1516 0.183 Uiso 1 calc R . . C159 C -0.0354(13) 0.8716(10) 0.1701(4) 0.137(6) Uani 1 d . . . H15J H -0.0130 0.8612 0.1496 0.165 Uiso 1 calc R . . C160 C -0.0054(7) 0.8407(7) 0.1991(5) 0.096(4) Uani 1 d . . . H16C H 0.0375 0.8112 0.1973 0.115 Uiso 1 calc R . . C161 C 0.0345(6) 0.9027(8) 0.2838(4) 0.067(3) Uani 1 d . . . C162 C 0.0468(7) 0.9708(12) 0.2660(3) 0.087(4) Uani 1 d . . . H16D H 0.0349 0.9714 0.2433 0.105 Uiso 1 calc R . . C163 C 0.0759(7) 1.0380(8) 0.2801(4) 0.087(4) Uani 1 d . . . H16E H 0.0815 1.0823 0.2671 0.104 Uiso 1 calc R . . C164 C 0.0961(6) 1.0385(8) 0.3131(5) 0.076(4) Uani 1 d . . . H16F H 0.1160 1.0831 0.3226 0.092 Uiso 1 calc R . . C165 C 0.0872(7) 0.9737(11) 0.3320(3) 0.082(4) Uani 1 d . . . H16G H 0.1008 0.9734 0.3545 0.099 Uiso 1 calc R . . C166 C 0.0573(7) 0.9078(9) 0.3172(4) 0.082(4) Uani 1 d . . . H16H H 0.0521 0.8639 0.3305 0.098 Uiso 1 calc R . . C167 C -0.0547(9) 0.7795(7) 0.2913(4) 0.090(4) Uani 1 d . . . C168 C -0.1240(12) 0.7686(11) 0.2855(6) 0.221(11) Uani 1 d . . . H16I H -0.1416 0.7855 0.2648 0.265 Uiso 1 calc R . . C169 C -0.1760(17) 0.7340(17) 0.3072(10) 0.39(3) Uani 1 d . . . H16K H -0.2262 0.7426 0.3042 0.469 Uiso 1 calc R . . C170 C -0.1537(13) 0.6924(14) 0.3300(11) 0.28(2) Uani 1 d . . . H17B H -0.1846 0.6540 0.3384 0.341 Uiso 1 calc R . . C171 C -0.0836(17) 0.7012(10) 0.3435(4) 0.197(11) Uani 1 d . . . H17C H -0.0710 0.6835 0.3648 0.236 Uiso 1 calc R . . C172 C -0.0303(10) 0.7410(10) 0.3212(5) 0.157(7) Uani 1 d . . . H17E H 0.0196 0.7410 0.3267 0.189 Uiso 1 calc R . . B4 B 0.0164(7) 0.3527(8) 0.2265(3) 0.056(4) Uani 1 d . . . C173 C 0.0058(7) 0.2746(7) 0.2031(4) 0.069(4) Uani 1 d . . . C174 C -0.0295(8) 0.2112(12) 0.2163(3) 0.099(4) Uani 1 d . . . H17F H -0.0478 0.2156 0.2380 0.119 Uiso 1 calc R . . C175 C -0.0400(9) 0.1416(12) 0.2000(6) 0.137(7) Uani 1 d . . . H17G H -0.0624 0.1003 0.2109 0.165 Uiso 1 calc R . . C176 C -0.0171(11) 0.1343(11) 0.1677(6) 0.134(7) Uani 1 d . . . H17H H -0.0263 0.0885 0.1561 0.161 Uiso 1 calc R . . C177 C 0.0196(9) 0.1940(13) 0.1520(4) 0.114(6) Uani 1 d . . . H17D H 0.0375 0.1886 0.1302 0.137 Uiso 1 calc R . . C178 C 0.0288(6) 0.2631(8) 0.1699(4) 0.080(4) Uani 1 d . . . H17K H 0.0518 0.3043 0.1590 0.096 Uiso 1 calc R . . C179 C -0.0580(9) 0.4052(10) 0.2279(3) 0.082(4) Uani 1 d . . . C180 C -0.1272(13) 0.3778(9) 0.2187(3) 0.109(5) Uani 1 d . . . H18A H -0.1298 0.3288 0.2090 0.130 Uiso 1 calc R . . C181 C -0.1928(14) 0.4184(16) 0.2228(5) 0.155(8) Uani 1 d . . . H18B H -0.2378 0.3962 0.2169 0.186 Uiso 1 calc R . . C182 C -0.1900(14) 0.4899(17) 0.2354(6) 0.159(9) Uani 1 d . . . H18D H -0.2334 0.5185 0.2367 0.191 Uiso 1 calc R . . C183 C -0.1254(14) 0.5229(9) 0.2465(4) 0.118(5) Uani 1 d . . . H18E H -0.1252 0.5712 0.2568 0.142 Uiso 1 calc R . . C184 C -0.0589(8) 0.4806(11) 0.2418(3) 0.096(4) Uani 1 d . . . H18F H -0.0143 0.5033 0.2480 0.115 Uiso 1 calc R . . C185 C 0.0380(8) 0.3227(7) 0.2641(3) 0.059(3) Uani 1 d . . . C186 C 0.0037(6) 0.3463(6) 0.2938(5) 0.078(4) Uani 1 d . . . H18G H -0.0350 0.3815 0.2923 0.094 Uiso 1 calc R . . C187 C 0.0240(10) 0.3203(9) 0.3256(4) 0.091(4) Uani 1 d . . . H18I H -0.0019 0.3373 0.3443 0.109 Uiso 1 calc R . . C188 C 0.0814(11) 0.2706(10) 0.3294(4) 0.096(5) Uani 1 d . . . H18J H 0.0962 0.2550 0.3507 0.115 Uiso 1 calc R . . C189 C 0.1171(7) 0.2438(6) 0.3017(5) 0.074(4) Uani 1 d . . . H18K H 0.1559 0.2087 0.3037 0.089 Uiso 1 calc R . . C190 C 0.0948(7) 0.2695(8) 0.2707(4) 0.067(3) Uani 1 d . . . H19B H 0.1198 0.2496 0.2523 0.081 Uiso 1 calc R . . C191 C 0.0843(8) 0.4037(7) 0.2101(3) 0.054(3) Uani 1 d . . . C192 C 0.1573(9) 0.4055(6) 0.2208(2) 0.057(3) Uani 1 d . . . H19C H 0.1698 0.3759 0.2395 0.068 Uiso 1 calc R . . C193 C 0.2132(6) 0.4483(8) 0.2055(4) 0.063(3) Uani 1 d . . . H19D H 0.2613 0.4459 0.2137 0.076 Uiso 1 calc R . . C194 C 0.1966(8) 0.4938(6) 0.1785(4) 0.063(3) Uani 1 d . . . H19E H 0.2331 0.5231 0.1680 0.076 Uiso 1 calc R . . C195 C 0.1261(10) 0.4957(7) 0.1670(3) 0.068(3) Uani 1 d . . . H19F H 0.1144 0.5258 0.1484 0.082 Uiso 1 calc R . . C196 C 0.0711(7) 0.4532(8) 0.1827(4) 0.068(3) Uani 1 d . . . H19G H 0.0230 0.4577 0.1748 0.082 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0662(11) 0.0707(12) 0.0529(10) 0.0097(9) 0.0044(9) 0.0147(10) N1 0.079(10) 0.059(6) 0.062(9) 0.008(6) 0.016(7) 0.019(6) C1 0.088(12) 0.100(11) 0.075(13) 0.002(8) 0.026(10) 0.051(9) C2 0.089(11) 0.114(12) 0.082(11) -0.002(9) -0.008(13) 0.018(10) C3 0.122(18) 0.094(11) 0.080(12) -0.004(9) 0.050(11) 0.025(10) C4 0.061(11) 0.099(11) 0.101(13) 0.024(9) 0.012(10) 0.014(9) C5 0.051(10) 0.058(8) 0.091(12) 0.021(8) 0.030(12) 0.015(8) C6 0.096(12) 0.087(10) 0.068(10) -0.018(8) -0.012(9) 0.013(8) N2 0.071(7) 0.071(7) 0.059(6) 0.002(6) 0.006(6) 0.006(6) C7 0.097(10) 0.099(11) 0.069(9) 0.038(9) -0.006(8) -0.005(9) C8 0.112(11) 0.072(10) 0.088(9) 0.027(8) -0.009(9) 0.002(9) N3 0.075(8) 0.105(9) 0.073(8) 0.040(7) -0.024(8) -0.006(7) C9 0.076(11) 0.154(15) 0.087(11) 0.023(10) 0.014(9) -0.013(11) C10 0.095(11) 0.167(16) 0.069(10) 0.034(11) 0.033(9) 0.004(11) N4 0.056(7) 0.101(9) 0.056(7) 0.011(7) 0.017(5) 0.031(7) C11 0.100(12) 0.131(15) 0.046(9) -0.003(11) -0.007(9) 0.056(12) C12 0.116(12) 0.066(13) 0.037(9) -0.012(10) 0.001(8) 0.033(12) C13 0.136(15) 0.059(14) 0.089(12) -0.025(9) -0.011(11) 0.027(11) C14 0.126(15) 0.080(14) 0.108(14) 0.010(13) -0.051(11) -0.025(13) C15 0.062(10) 0.115(17) 0.089(11) 0.011(12) 0.001(8) -0.002(10) C16 0.099(13) 0.047(12) 0.097(12) 0.019(8) -0.018(10) 0.002(8) N5 0.077(7) 0.067(8) 0.050(6) 0.008(7) 0.009(5) -0.004(7) C17 0.093(11) 0.097(12) 0.093(12) 0.042(11) -0.042(9) -0.024(10) C18 0.070(11) 0.092(16) 0.065(11) 0.007(10) -0.007(9) 0.000(10) C19 0.095(12) 0.127(14) 0.075(10) -0.002(12) -0.029(9) -0.005(11) C20 0.078(11) 0.20(2) 0.050(11) -0.023(13) -0.022(8) 0.026(15) C21 0.113(16) 0.135(18) 0.073(13) -0.019(11) -0.001(12) 0.040(12) C22 0.085(11) 0.106(13) 0.045(9) 0.002(10) 0.000(8) 0.006(11) N6 0.070(7) 0.086(10) 0.048(7) 0.011(7) -0.002(6) 0.016(8) O1 0.136(9) 0.118(9) 0.173(9) 0.042(7) -0.043(7) -0.056(8) C23 0.19(2) 0.068(17) 0.87(7) 0.10(3) -0.21(3) -0.026(16) C24 0.28(3) 0.13(2) 0.58(5) 0.05(3) -0.20(3) -0.05(2) Fe2 0.0622(11) 0.0684(12) 0.0638(11) 0.0078(9) -0.0035(10) -0.0179(10) N51 0.055(9) 0.057(6) 0.069(9) 0.002(6) -0.008(7) -0.006(6) C51 0.052(10) 0.089(10) 0.085(12) 0.001(8) -0.018(9) -0.017(8) C52 0.094(12) 0.092(11) 0.073(10) -0.001(8) -0.018(13) -0.002(10) C53 0.095(15) 0.074(10) 0.097(15) 0.019(9) -0.041(11) -0.024(9) C54 0.071(13) 0.077(9) 0.067(11) 0.031(8) 0.000(9) 0.004(9) C55 0.037(10) 0.050(8) 0.096(13) 0.019(8) -0.035(12) -0.020(7) C56 0.075(11) 0.078(9) 0.062(9) -0.001(7) -0.001(8) 0.002(7) N52 0.078(7) 0.054(7) 0.047(6) 0.004(5) -0.014(5) -0.007(5) C57 0.077(9) 0.086(10) 0.068(9) 0.022(9) 0.008(7) -0.003(8) C58 0.074(9) 0.075(10) 0.087(9) 0.040(8) 0.020(8) 0.004(8) N53 0.055(7) 0.086(8) 0.074(7) 0.015(7) 0.000(7) -0.004(6) C59 0.073(11) 0.127(14) 0.085(10) 0.020(9) -0.006(8) 0.000(9) C60 0.081(10) 0.134(14) 0.093(10) 0.029(12) -0.033(9) -0.023(10) N54 0.078(9) 0.095(10) 0.081(8) 0.013(8) -0.005(7) -0.039(8) C61 0.072(11) 0.135(17) 0.073(10) 0.012(12) -0.015(8) -0.036(12) C62 0.092(12) 0.049(14) 0.101(12) -0.013(11) 0.015(10) -0.037(11) C63 0.108(14) 0.083(17) 0.112(13) -0.025(10) 0.014(11) -0.038(11) C64 0.104(14) 0.085(14) 0.145(16) -0.005(14) 0.022(11) -0.008(13) C65 0.073(11) 0.102(16) 0.106(12) 0.027(12) 0.012(9) 0.004(11) C66 0.089(12) 0.063(14) 0.099(12) 0.020(9) 0.016(10) -0.015(9) N55 0.075(8) 0.058(8) 0.080(7) 0.013(8) -0.004(6) -0.023(8) C67 0.071(11) 0.096(12) 0.080(11) 0.010(10) 0.014(9) -0.009(11) C68 0.049(10) 0.102(16) 0.084(12) -0.003(11) 0.001(10) 0.009(10) C69 0.071(11) 0.157(16) 0.106(13) 0.010(13) 0.026(10) -0.001(12) C70 0.079(12) 0.19(2) 0.121(16) -0.004(17) 0.034(11) -0.004(15) C71 0.084(13) 0.18(2) 0.068(11) 0.020(12) 0.010(10) -0.051(13) C72 0.059(10) 0.136(14) 0.072(10) 0.018(12) -0.022(9) -0.027(10) N56 0.069(8) 0.083(10) 0.067(8) 0.022(8) -0.003(6) -0.021(8) O51 0.083(7) 0.088(8) 0.150(8) 0.019(6) 0.024(6) 0.027(7) C73 0.115(16) 0.078(15) 0.61(5) 0.08(2) 0.11(2) 0.050(13) C74 0.174(19) 0.142(19) 0.43(3) 0.01(2) 0.09(2) 0.051(15) B1 0.054(11) 0.048(10) 0.052(10) 0.000(8) 0.004(8) -0.008(9) C101 0.075(9) 0.044(10) 0.073(12) 0.007(9) -0.006(7) -0.013(7) C102 0.074(9) 0.071(12) 0.073(11) -0.009(9) -0.017(8) -0.014(7) C103 0.103(11) 0.069(11) 0.084(10) -0.028(12) 0.001(8) -0.023(9) C104 0.142(13) 0.040(11) 0.108(16) -0.027(10) 0.054(11) -0.005(9) C105 0.124(12) 0.099(16) 0.075(12) 0.006(11) 0.009(10) -0.008(9) C106 0.135(12) 0.070(11) 0.053(9) -0.033(11) 0.018(8) -0.009(10) C107 0.059(9) 0.048(9) 0.063(12) -0.011(8) 0.009(8) -0.016(7) C108 0.066(9) 0.067(9) 0.073(10) -0.013(9) 0.004(9) -0.011(7) C109 0.091(11) 0.111(12) 0.032(10) -0.012(8) 0.000(8) 0.002(10) C110 0.109(12) 0.068(10) 0.073(13) 0.010(8) 0.025(11) -0.008(9) C111 0.084(10) 0.087(11) 0.100(12) -0.034(12) -0.017(11) -0.015(8) C112 0.111(13) 0.089(12) 0.037(10) 0.004(8) 0.008(8) -0.001(10) C113 0.068(13) 0.065(11) 0.049(7) -0.005(7) 0.006(7) -0.008(9) C114 0.065(10) 0.089(11) 0.071(8) -0.017(7) -0.009(8) 0.006(12) C115 0.059(13) 0.121(15) 0.111(11) 0.011(11) -0.015(8) 0.009(12) C116 0.076(15) 0.097(15) 0.108(11) 0.017(10) -0.037(9) -0.034(11) C117 0.076(11) 0.084(11) 0.122(11) 0.011(8) -0.034(10) -0.006(13) C118 0.064(12) 0.085(13) 0.076(9) 0.001(8) 0.000(7) -0.009(10) C119 0.047(11) 0.061(9) 0.081(11) -0.012(9) -0.003(9) 0.003(8) C120 0.064(11) 0.079(10) 0.075(11) 0.002(8) -0.009(9) 0.001(9) C121 0.091(12) 0.076(11) 0.096(11) 0.022(8) -0.016(12) 0.002(10) C122 0.085(15) 0.048(10) 0.145(15) 0.000(11) -0.034(12) -0.006(9) C123 0.073(13) 0.060(10) 0.150(15) 0.002(10) -0.003(11) -0.002(10) C124 0.067(10) 0.050(9) 0.092(10) 0.002(7) 0.000(11) 0.009(8) B2 0.061(10) 0.040(9) 0.037(9) -0.006(8) 0.004(8) -0.014(8) C125 0.080(9) 0.057(11) 0.046(10) 0.010(9) 0.005(8) 0.007(7) C126 0.090(9) 0.064(10) 0.063(9) 0.002(10) 0.010(7) -0.013(8) C127 0.111(11) 0.059(12) 0.081(13) -0.005(9) 0.005(8) -0.021(8) C128 0.096(10) 0.066(12) 0.076(12) 0.007(10) 0.011(9) 0.000(8) C129 0.107(11) 0.081(11) 0.070(10) 0.001(12) 0.010(9) 0.008(9) C130 0.083(9) 0.051(10) 0.064(11) 0.004(8) 0.000(7) -0.012(7) C131 0.044(10) 0.058(11) 0.052(7) -0.002(7) -0.007(6) 0.000(8) C132 0.069(11) 0.062(10) 0.126(11) 0.014(8) -0.023(9) -0.006(10) C133 0.063(12) 0.107(14) 0.158(13) 0.028(11) -0.018(9) -0.007(12) C134 0.057(12) 0.101(15) 0.134(12) 0.022(10) -0.024(9) 0.017(10) C135 0.073(11) 0.054(9) 0.075(8) 0.012(7) -0.014(8) 0.016(10) C136 0.061(10) 0.046(10) 0.060(8) 0.004(6) 0.001(7) -0.008(9) C137 0.067(11) 0.039(8) 0.051(9) -0.003(7) 0.001(8) 0.004(7) C138 0.088(13) 0.062(9) 0.050(9) -0.002(7) -0.020(9) 0.001(8) C139 0.084(11) 0.086(10) 0.079(10) -0.008(8) -0.010(11) 0.014(9) C140 0.094(14) 0.089(11) 0.076(12) -0.016(9) -0.046(10) 0.010(9) C141 0.109(14) 0.058(9) 0.052(9) -0.018(7) -0.022(9) 0.014(9) C142 0.086(10) 0.036(8) 0.073(9) -0.011(7) 0.007(10) 0.007(7) C143 0.060(9) 0.043(8) 0.055(11) 0.014(7) -0.007(8) -0.003(7) C144 0.082(10) 0.046(8) 0.046(10) -0.001(7) -0.004(8) -0.003(8) C145 0.082(9) 0.045(8) 0.062(9) -0.007(8) 0.008(9) 0.011(6) C146 0.120(12) 0.061(10) 0.044(11) -0.005(7) 0.020(9) -0.002(9) C147 0.117(12) 0.043(9) 0.057(11) -0.012(7) -0.017(9) 0.014(8) C148 0.082(9) 0.034(7) 0.070(9) -0.008(9) -0.010(9) 0.000(6) B3 0.080(12) 0.065(12) 0.070(11) -0.005(10) -0.009(10) 0.000(11) C149 0.094(15) 0.033(10) 0.061(8) -0.016(7) -0.002(8) -0.002(10) C150 0.071(11) 0.092(13) 0.098(10) -0.031(8) 0.002(9) -0.022(12) C151 0.060(11) 0.098(14) 0.127(11) -0.032(10) 0.014(9) 0.004(11) C152 0.114(17) 0.064(13) 0.066(9) -0.009(8) 0.007(9) 0.031(10) C153 0.088(12) 0.082(13) 0.090(10) -0.010(8) -0.013(10) -0.023(13) C154 0.056(10) 0.092(14) 0.084(9) -0.008(9) 0.008(8) 0.007(11) C155 0.055(10) 0.099(11) 0.094(16) -0.017(9) 0.002(9) 0.027(8) C156 0.146(18) 0.160(16) 0.079(14) -0.028(11) -0.011(12) 0.021(14) C157 0.150(16) 0.183(18) 0.107(14) -0.046(16) -0.018(15) 0.045(13) C158 0.21(2) 0.149(17) 0.103(18) -0.047(12) -0.069(15) 0.057(15) C159 0.21(2) 0.126(14) 0.072(14) -0.040(10) -0.032(13) 0.057(13) C160 0.108(11) 0.121(12) 0.059(10) -0.033(10) -0.016(12) 0.007(9) C161 0.073(9) 0.060(12) 0.068(12) 0.005(10) 0.027(8) 0.014(8) C162 0.133(12) 0.079(11) 0.050(9) -0.027(12) 0.016(8) 0.001(10) C163 0.147(12) 0.073(13) 0.041(11) 0.007(9) 0.022(8) 0.023(10) C164 0.091(9) 0.066(12) 0.073(12) -0.006(10) 0.021(9) -0.002(7) C165 0.113(11) 0.081(11) 0.053(9) 0.006(12) -0.009(8) 0.001(9) C166 0.107(11) 0.069(12) 0.070(13) 0.018(9) -0.012(8) 0.002(8) C167 0.070(11) 0.073(10) 0.128(13) -0.007(10) 0.033(11) -0.006(9) C168 0.100(16) 0.188(19) 0.38(3) 0.158(18) 0.125(19) 0.035(14) C169 0.23(3) 0.28(3) 0.66(6) 0.33(4) 0.23(4) 0.18(3) C170 0.12(2) 0.120(19) 0.61(7) -0.03(3) 0.11(3) -0.023(18) C171 0.39(4) 0.131(16) 0.075(11) 0.038(10) 0.081(18) -0.06(2) C172 0.189(19) 0.134(15) 0.150(16) 0.022(13) 0.027(16) 0.028(14) B4 0.043(10) 0.052(10) 0.072(11) -0.004(9) 0.004(8) 0.002(9) C173 0.068(9) 0.051(10) 0.087(13) 0.010(10) -0.016(8) -0.022(8) C174 0.134(13) 0.081(12) 0.083(10) -0.029(12) -0.008(9) -0.016(10) C175 0.194(18) 0.094(18) 0.124(15) 0.013(14) -0.058(15) -0.030(12) C176 0.174(18) 0.070(14) 0.16(2) -0.029(15) -0.088(16) 0.000(12) C177 0.132(14) 0.107(14) 0.102(13) -0.070(14) -0.027(11) 0.047(12) C178 0.078(9) 0.097(14) 0.064(10) -0.010(9) -0.011(8) 0.032(8) C179 0.073(14) 0.098(14) 0.075(9) 0.009(9) 0.008(8) -0.003(11) C180 0.092(13) 0.121(14) 0.114(11) 0.000(9) 0.012(12) 0.016(14) C181 0.10(2) 0.19(2) 0.167(18) 0.027(18) 0.029(13) -0.02(2) C182 0.088(18) 0.21(3) 0.18(2) 0.07(2) 0.010(15) 0.02(2) C183 0.137(15) 0.092(12) 0.125(13) 0.012(10) 0.050(13) 0.039(16) C184 0.086(13) 0.080(12) 0.120(11) 0.005(10) 0.029(9) 0.006(11) C185 0.071(10) 0.067(10) 0.039(10) -0.011(8) 0.014(8) -0.016(8) C186 0.103(10) 0.053(9) 0.079(11) 0.009(10) 0.024(11) -0.016(7) C187 0.143(15) 0.075(12) 0.056(13) -0.001(9) 0.037(10) -0.021(10) C188 0.148(16) 0.082(12) 0.058(12) 0.026(10) 0.014(12) -0.013(10) C189 0.095(10) 0.058(9) 0.069(10) 0.024(9) 0.000(11) 0.005(7) C190 0.068(10) 0.067(10) 0.066(12) -0.005(8) -0.001(8) -0.002(8) C191 0.067(12) 0.051(8) 0.045(8) -0.007(7) -0.015(8) 0.006(8) C192 0.075(10) 0.057(9) 0.038(7) -0.009(6) -0.015(9) 0.008(8) C193 0.051(9) 0.059(9) 0.080(10) -0.003(8) 0.011(9) -0.001(8) C194 0.076(13) 0.048(9) 0.065(10) 0.004(8) 0.004(8) 0.004(7) C195 0.072(10) 0.085(11) 0.048(8) 0.000(7) -0.009(10) 0.008(10) C196 0.062(10) 0.064(9) 0.080(11) -0.024(8) 0.002(9) 0.012(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N4 1.850(9) . ? Fe1 N5 1.940(9) . ? Fe1 N6 1.945(9) . ? Fe1 N1 1.974(9) . ? Fe1 N3 2.000(9) . ? Fe1 N2 2.007(8) . ? N1 C1 1.350(13) . ? N1 C5 1.373(12) . ? C1 C2 1.331(14) . ? C2 C3 1.390(15) . ? C3 C4 1.394(14) . ? C4 C5 1.387(14) . ? C5 C6 1.499(14) . ? C6 N2 1.477(12) . ? N2 C7 1.484(11) . ? C7 C8 1.501(13) . ? C8 N3 1.487(12) . ? N3 C17 1.494(13) . ? N3 C9 1.512(13) . ? C9 C10 1.506(15) . ? C10 N4 1.460(13) . ? N4 C11 1.285(14) . ? C11 C12 1.453(16) . ? C12 C13 1.356(15) . ? C12 N5 1.388(13) . ? C13 C14 1.365(16) . ? C14 C15 1.379(16) . ? C15 C16 1.393(15) . ? C16 N5 1.340(13) . ? C17 O1 1.377(12) . ? C17 C18 1.495(15) . ? C18 C19 1.357(15) . ? C18 N6 1.375(13) . ? C19 C20 1.389(17) . ? C20 C21 1.370(17) . ? C21 C22 1.367(16) . ? C22 N6 1.356(13) . ? O1 C23 1.49(2) . ? C23 C24 1.18(2) . ? Fe2 N54 1.856(10) . ? Fe2 N56 1.939(10) . ? Fe2 N55 1.951(10) . ? Fe2 N51 1.980(9) . ? Fe2 N52 2.006(8) . ? Fe2 N53 2.013(8) . ? N51 C55 1.331(12) . ? N51 C51 1.343(13) . ? C51 C52 1.382(14) . ? C52 C53 1.364(14) . ? C53 C54 1.401(14) . ? C54 C55 1.372(14) . ? C55 C56 1.475(13) . ? C56 N52 1.468(11) . ? N52 C57 1.491(11) . ? C57 C58 1.511(12) . ? C58 N53 1.478(11) . ? N53 C67 1.488(13) . ? N53 C59 1.508(12) . ? C59 C60 1.527(14) . ? C60 N54 1.460(14) . ? N54 C61 1.254(15) . ? C61 C62 1.449(16) . ? C62 N55 1.364(13) . ? C62 C63 1.389(16) . ? C63 C64 1.366(16) . ? C64 C65 1.375(16) . ? C65 C66 1.397(15) . ? C66 N55 1.344(14) . ? C67 O51 1.390(13) . ? C67 C68 1.498(15) . ? C68 N56 1.361(13) . ? C68 C69 1.378(16) . ? C69 C70 1.375(17) . ? C70 C71 1.387(17) . ? C71 C72 1.414(16) . ? C72 N56 1.355(14) . ? O51 C73 1.423(17) . ? C73 C74 1.277(17) . ? B1 C107 1.616(15) . ? B1 C119 1.637(15) . ? B1 C113 1.639(15) . ? B1 C101 1.654(15) . ? C101 C106 1.388(14) . ? C101 C102 1.405(13) . ? C102 C103 1.385(14) . ? C103 C104 1.367(14) . ? C104 C105 1.387(15) . ? C105 C106 1.367(14) . ? C107 C112 1.382(13) . ? C107 C108 1.405(13) . ? C108 C109 1.392(13) . ? C109 C110 1.385(14) . ? C110 C111 1.368(14) . ? C111 C112 1.382(14) . ? C113 C114 1.396(13) . ? C113 C118 1.409(13) . ? C114 C115 1.393(15) . ? C115 C116 1.381(15) . ? C116 C117 1.357(15) . ? C117 C118 1.386(14) . ? C119 C124 1.372(13) . ? C119 C120 1.394(13) . ? C120 C121 1.379(14) . ? C121 C122 1.370(14) . ? C122 C123 1.355(14) . ? C123 C124 1.386(14) . ? B2 C137 1.620(14) . ? B2 C125 1.643(14) . ? B2 C143 1.646(14) . ? B2 C131 1.649(14) . ? C125 C130 1.355(12) . ? C125 C126 1.417(13) . ? C126 C127 1.393(13) . ? C127 C128 1.353(13) . ? C128 C129 1.345(13) . ? C129 C130 1.409(13) . ? C131 C132 1.357(13) . ? C131 C136 1.409(12) . ? C132 C133 1.383(14) . ? C133 C134 1.406(15) . ? C134 C135 1.350(13) . ? C135 C136 1.365(12) . ? C137 C138 1.386(12) . ? C137 C142 1.389(12) . ? C138 C139 1.388(13) . ? C139 C140 1.358(14) . ? C140 C141 1.372(14) . ? C141 C142 1.381(13) . ? C143 C148 1.392(12) . ? C143 C144 1.405(12) . ? C144 C145 1.392(12) . ? C145 C146 1.379(12) . ? C146 C147 1.364(13) . ? C147 C148 1.399(12) . ? B3 C161 1.636(16) . ? B3 C155 1.638(17) . ? B3 C149 1.641(17) . ? B3 C167 1.655(18) . ? C149 C150 1.370(13) . ? C149 C154 1.382(13) . ? C150 C151 1.375(14) . ? C151 C152 1.376(14) . ? C152 C153 1.361(14) . ? C153 C154 1.369(14) . ? C155 C160 1.375(14) . ? C155 C156 1.389(17) . ? C156 C157 1.403(17) . ? C157 C158 1.362(18) . ? C158 C159 1.395(17) . ? C159 C160 1.384(16) . ? C161 C162 1.390(14) . ? C161 C166 1.393(14) . ? C162 C163 1.390(14) . ? C163 C164 1.364(13) . ? C164 C165 1.357(13) . ? C165 C166 1.390(14) . ? C167 C168 1.289(19) . ? C167 C172 1.433(19) . ? C168 C169 1.41(3) . ? C169 C170 1.22(4) . ? C170 C171 1.39(3) . ? C171 C172 1.48(2) . ? B4 C179 1.624(16) . ? B4 C185 1.629(15) . ? B4 C191 1.650(15) . ? B4 C173 1.650(16) . ? C173 C174 1.372(15) . ? C173 C178 1.401(14) . ? C174 C175 1.378(17) . ? C175 C176 1.358(19) . ? C176 C177 1.375(18) . ? C177 C178 1.400(15) . ? C179 C180 1.388(16) . ? C179 C184 1.412(15) . ? C180 C181 1.39(2) . ? C181 C182 1.33(2) . ? C182 C183 1.37(2) . ? C183 C184 1.422(16) . ? C185 C186 1.399(13) . ? C185 C190 1.403(13) . ? C186 C187 1.390(15) . ? C187 C188 1.355(15) . ? C188 C189 1.362(14) . ? C189 C190 1.370(13) . ? C191 C192 1.387(12) . ? C191 C196 1.404(13) . ? C192 C193 1.393(12) . ? C193 C194 1.367(12) . ? C194 C195 1.355(13) . ? C195 C196 1.386(13) . ? 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 N4 Fe1 N5 81.4(6) . . ? N4 Fe1 N6 93.6(4) . . ? N5 Fe1 N6 97.4(6) . . ? N4 Fe1 N1 173.2(5) . . ? N5 Fe1 N1 96.2(5) . . ? N6 Fe1 N1 93.1(5) . . ? N4 Fe1 N3 84.3(5) . . ? N5 Fe1 N3 165.7(5) . . ? N6 Fe1 N3 82.0(6) . . ? N1 Fe1 N3 98.1(4) . . ? N4 Fe1 N2 90.9(4) . . ? N5 Fe1 N2 95.3(3) . . ? N6 Fe1 N2 167.1(6) . . ? N1 Fe1 N2 83.0(5) . . ? N3 Fe1 N2 86.3(4) . . ? C1 N1 C5 117.1(11) . . ? C1 N1 Fe1 128.3(12) . . ? C5 N1 Fe1 114.5(11) . . ? C2 C1 N1 125.1(12) . . ? C1 C2 C3 119.3(13) . . ? C2 C3 C4 117.4(12) . . ? C5 C4 C3 120.8(12) . . ? N1 C5 C4 120.1(12) . . ? N1 C5 C6 115.6(13) . . ? C4 C5 C6 124.3(16) . . ? N2 C6 C5 110.0(10) . . ? C6 N2 C7 114.2(8) . . ? C6 N2 Fe1 110.1(6) . . ? C7 N2 Fe1 109.1(7) . . ? N2 C7 C8 108.8(9) . . ? N3 C8 C7 109.7(9) . . ? C8 N3 C17 111.6(11) . . ? C8 N3 C9 113.8(9) . . ? C17 N3 C9 110.1(10) . . ? C8 N3 Fe1 105.9(7) . . ? C17 N3 Fe1 105.4(8) . . ? C9 N3 Fe1 109.6(8) . . ? C10 C9 N3 112.4(11) . . ? N4 C10 C9 106.8(11) . . ? C11 N4 C10 121.4(13) . . ? C11 N4 Fe1 117.9(10) . . ? C10 N4 Fe1 120.6(10) . . ? N4 C11 C12 117.0(13) . . ? C13 C12 N5 123.6(13) . . ? C13 C12 C11 128.3(18) . . ? N5 C12 C11 108.1(15) . . ? C12 C13 C14 117.2(14) . . ? C13 C14 C15 122.1(15) . . ? C14 C15 C16 117.6(14) . . ? N5 C16 C15 122.3(13) . . ? C16 N5 C12 117.2(11) . . ? C16 N5 Fe1 127.3(11) . . ? C12 N5 Fe1 115.6(12) . . ? O1 C17 N3 114.6(11) . . ? O1 C17 C18 111.0(13) . . ? N3 C17 C18 106.4(12) . . ? C19 C18 N6 120.9(12) . . ? C19 C18 C17 125.5(18) . . ? N6 C18 C17 113.7(16) . . ? C18 C19 C20 119.9(14) . . ? C21 C20 C19 119.5(15) . . ? C22 C21 C20 119.1(16) . . ? N6 C22 C21 122.1(13) . . ? C22 N6 C18 118.6(11) . . ? C22 N6 Fe1 127.3(14) . . ? C18 N6 Fe1 113.9(12) . . ? C17 O1 C23 114.5(13) . . ? C24 C23 O1 120(2) . . ? N54 Fe2 N56 94.4(4) . . ? N54 Fe2 N55 81.7(7) . . ? N56 Fe2 N55 98.4(6) . . ? N54 Fe2 N51 172.5(5) . . ? N56 Fe2 N51 93.0(5) . . ? N55 Fe2 N51 95.8(5) . . ? N54 Fe2 N52 90.7(4) . . ? N56 Fe2 N52 166.0(5) . . ? N55 Fe2 N52 95.2(3) . . ? N51 Fe2 N52 82.5(5) . . ? N54 Fe2 N53 85.0(6) . . ? N56 Fe2 N53 81.6(5) . . ? N55 Fe2 N53 166.6(6) . . ? N51 Fe2 N53 97.6(4) . . ? N52 Fe2 N53 85.9(4) . . ? C55 N51 C51 117.2(11) . . ? C55 N51 Fe2 114.5(11) . . ? C51 N51 Fe2 128.2(11) . . ? N51 C51 C52 125.5(12) . . ? C53 C52 C51 116.6(12) . . ? C52 C53 C54 119.0(13) . . ? C55 C54 C53 120.3(12) . . ? N51 C55 C54 121.4(12) . . ? N51 C55 C56 116.8(13) . . ? C54 C55 C56 121.7(16) . . ? N52 C56 C55 109.9(9) . . ? C56 N52 C57 114.0(8) . . ? C56 N52 Fe2 110.1(6) . . ? C57 N52 Fe2 109.4(6) . . ? N52 C57 C58 108.4(8) . . ? N53 C58 C57 109.8(9) . . ? C58 N53 C67 112.9(10) . . ? C58 N53 C59 113.5(9) . . ? C67 N53 C59 108.4(9) . . ? C58 N53 Fe2 107.2(6) . . ? C67 N53 Fe2 106.1(8) . . ? C59 N53 Fe2 108.4(7) . . ? N53 C59 C60 112.2(10) . . ? N54 C60 C59 106.8(11) . . ? C61 N54 C60 121.1(14) . . ? C61 N54 Fe2 119.0(12) . . ? C60 N54 Fe2 119.8(10) . . ? N54 C61 C62 114.6(15) . . ? N55 C62 C63 121.5(15) . . ? N55 C62 C61 112.2(15) . . ? C63 C62 C61 126(2) . . ? C64 C63 C62 119.5(15) . . ? C63 C64 C65 119.6(16) . . ? C64 C65 C66 119.1(14) . . ? N55 C66 C65 121.8(13) . . ? C66 N55 C62 118.4(12) . . ? C66 N55 Fe2 129.1(12) . . ? C62 N55 Fe2 112.5(13) . . ? O51 C67 N53 115.2(11) . . ? O51 C67 C68 109.6(12) . . ? N53 C67 C68 105.8(12) . . ? N56 C68 C69 121.7(14) . . ? N56 C68 C67 115.3(15) . . ? C69 C68 C67 122.9(18) . . ? C70 C69 C68 120.9(16) . . ? C69 C70 C71 117.4(18) . . ? C70 C71 C72 121.0(16) . . ? N56 C72 C71 119.7(14) . . ? C72 N56 C68 119.2(12) . . ? C72 N56 Fe2 126.9(14) . . ? C68 N56 Fe2 113.8(11) . . ? C67 O51 C73 114.1(11) . . ? C74 C73 O51 115.7(17) . . ? C107 B1 C119 111.6(10) . . ? C107 B1 C113 108.6(9) . . ? C119 B1 C113 110.2(10) . . ? C107 B1 C101 108.2(9) . . ? C119 B1 C101 109.0(10) . . ? C113 B1 C101 109.2(10) . . ? C106 C101 C102 114.1(11) . . ? C106 C101 B1 119.1(13) . . ? C102 C101 B1 126.8(14) . . ? C103 C102 C101 122.3(11) . . ? C104 C103 C102 121.4(12) . . ? C103 C104 C105 117.7(12) . . ? C106 C105 C104 120.3(13) . . ? C105 C106 C101 124.2(12) . . ? C112 C107 C108 112.5(10) . . ? C112 C107 B1 120.5(13) . . ? C108 C107 B1 126.9(13) . . ? C109 C108 C107 124.7(10) . . ? C110 C109 C108 118.7(11) . . ? C111 C110 C109 119.1(12) . . ? C110 C111 C112 119.8(12) . . ? C111 C112 C107 125.0(11) . . ? C114 C113 C118 114.2(10) . . ? C114 C113 B1 126.6(14) . . ? C118 C113 B1 119.2(14) . . ? C115 C114 C113 123.1(12) . . ? C116 C115 C114 120.2(13) . . ? C117 C116 C115 118.6(14) . . ? C116 C117 C118 121.3(13) . . ? C117 C118 C113 122.6(12) . . ? C124 C119 C120 114.8(11) . . ? C124 C119 B1 124.2(15) . . ? C120 C119 B1 121.0(15) . . ? C121 C120 C119 122.7(12) . . ? C122 C121 C120 120.3(13) . . ? C123 C122 C121 118.3(14) . . ? C122 C123 C124 121.0(14) . . ? C119 C124 C123 122.7(12) . . ? C137 B2 C125 110.3(9) . . ? C137 B2 C143 113.8(9) . . ? C125 B2 C143 105.7(9) . . ? C137 B2 C131 107.9(9) . . ? C125 B2 C131 111.4(9) . . ? C143 B2 C131 107.7(9) . . ? C130 C125 C126 112.9(10) . . ? C130 C125 B2 123.9(13) . . ? C126 C125 B2 123.2(12) . . ? C127 C126 C125 123.5(10) . . ? C128 C127 C126 118.7(11) . . ? C129 C128 C127 121.5(12) . . ? C128 C129 C130 118.0(11) . . ? C125 C130 C129 125.3(11) . . ? C132 C131 C136 115.6(10) . . ? C132 C131 B2 122.9(13) . . ? C136 C131 B2 121.3(13) . . ? C131 C132 C133 122.1(11) . . ? C132 C133 C134 121.1(12) . . ? C135 C134 C133 116.8(12) . . ? C134 C135 C136 121.8(11) . . ? C135 C136 C131 122.5(10) . . ? C138 C137 C142 113.0(10) . . ? C138 C137 B2 125.5(13) . . ? C142 C137 B2 121.6(13) . . ? C137 C138 C139 123.0(11) . . ? C140 C139 C138 121.7(12) . . ? C139 C140 C141 117.5(12) . . ? C140 C141 C142 119.8(12) . . ? C141 C142 C137 124.9(11) . . ? C148 C143 C144 114.4(10) . . ? C148 C143 B2 124.1(13) . . ? C144 C143 B2 121.1(12) . . ? C145 C144 C143 123.2(10) . . ? C146 C145 C144 120.1(10) . . ? C147 C146 C145 118.7(11) . . ? C146 C147 C148 120.9(11) . . ? C143 C148 C147 122.7(10) . . ? C161 B3 C155 106.4(11) . . ? C161 B3 C149 109.5(11) . . ? C155 B3 C149 109.5(11) . . ? C161 B3 C167 109.3(11) . . ? C155 B3 C167 112.6(12) . . ? C149 B3 C167 109.5(11) . . ? C150 C149 C154 115.5(11) . . ? C150 C149 B3 126.7(15) . . ? C154 C149 B3 117.7(16) . . ? C149 C150 C151 122.9(12) . . ? C152 C151 C150 119.1(12) . . ? C153 C152 C151 120.1(13) . . ? C152 C153 C154 119.0(13) . . ? C153 C154 C149 123.3(12) . . ? C160 C155 C156 112.9(13) . . ? C160 C155 B3 125.0(15) . . ? C156 C155 B3 121.4(17) . . ? C155 C156 C157 125.3(14) . . ? C158 C157 C156 119.3(17) . . ? C157 C158 C159 117.4(16) . . ? C160 C159 C158 121.2(15) . . ? C155 C160 C159 123.8(13) . . ? C162 C161 C166 112.7(11) . . ? C162 C161 B3 122.2(15) . . ? C166 C161 B3 124.9(15) . . ? C161 C162 C163 124.0(11) . . ? C164 C163 C162 119.6(11) . . ? C165 C164 C163 119.8(12) . . ? C164 C165 C166 119.0(11) . . ? C161 C166 C165 124.8(11) . . ? C168 C167 C172 112.2(15) . . ? C168 C167 B3 125.6(17) . . ? C172 C167 B3 121.9(15) . . ? C167 C168 C169 127(2) . . ? C170 C169 C168 119(3) . . ? C169 C170 C171 122(3) . . ? C170 C171 C172 114(2) . . ? C167 C172 C171 120.9(17) . . ? C179 B4 C185 110.1(10) . . ? C179 B4 C191 109.6(11) . . ? C185 B4 C191 110.8(10) . . ? C179 B4 C173 112.3(11) . . ? C185 B4 C173 106.7(10) . . ? C191 B4 C173 107.3(10) . . ? C174 C173 C178 112.9(11) . . ? C174 C173 B4 119.1(14) . . ? C178 C173 B4 127.9(14) . . ? C173 C174 C175 125.2(14) . . ? C176 C175 C174 119.1(17) . . ? C175 C176 C177 120.6(18) . . ? C176 C177 C178 117.6(16) . . ? C173 C178 C177 124.4(13) . . ? C180 C179 C184 114.0(13) . . ? C180 C179 B4 123.3(17) . . ? C184 C179 B4 122.4(15) . . ? C181 C180 C179 124.6(17) . . ? C182 C181 C180 119(3) . . ? C181 C182 C183 123(3) . . ? C182 C183 C184 117.8(18) . . ? C179 C184 C183 122.3(14) . . ? C186 C185 C190 110.8(10) . . ? C186 C185 B4 125.3(15) . . ? C190 C185 B4 123.8(13) . . ? C187 C186 C185 124.0(12) . . ? C188 C187 C186 120.5(13) . . ? C187 C188 C189 119.2(14) . . ? C188 C189 C190 118.6(12) . . ? C189 C190 C185 126.7(11) . . ? C192 C191 C196 112.7(10) . . ? C192 C191 B4 126.9(14) . . ? C196 C191 B4 120.4(14) . . ? C191 C192 C193 124.8(10) . . ? C194 C193 C192 119.2(11) . . ? C195 C194 C193 119.0(11) . . ? C194 C195 C196 120.8(11) . . ? C195 C196 C191 123.4(11) . . ? 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 N4 Fe1 N1 C1 163(4) . . . . ? N5 Fe1 N1 C1 93.5(9) . . . . ? N6 Fe1 N1 C1 -4.3(10) . . . . ? N3 Fe1 N1 C1 -86.6(9) . . . . ? N2 Fe1 N1 C1 -171.9(9) . . . . ? N4 Fe1 N1 C5 -13(4) . . . . ? N5 Fe1 N1 C5 -82.4(7) . . . . ? N6 Fe1 N1 C5 179.9(8) . . . . ? N3 Fe1 N1 C5 97.5(8) . . . . ? N2 Fe1 N1 C5 12.2(7) . . . . ? C5 N1 C1 C2 -5.0(17) . . . . ? Fe1 N1 C1 C2 179.2(9) . . . . ? N1 C1 C2 C3 5.3(19) . . . . ? C1 C2 C3 C4 -3.3(19) . . . . ? C2 C3 C4 C5 1.6(17) . . . . ? C1 N1 C5 C4 2.9(15) . . . . ? Fe1 N1 C5 C4 179.3(7) . . . . ? C1 N1 C5 C6 -175.5(9) . . . . ? Fe1 N1 C5 C6 0.9(11) . . . . ? C3 C4 C5 N1 -1.4(16) . . . . ? C3 C4 C5 C6 176.8(11) . . . . ? N1 C5 C6 N2 -19.2(13) . . . . ? C4 C5 C6 N2 162.4(10) . . . . ? C5 C6 N2 C7 -95.3(10) . . . . ? C5 C6 N2 Fe1 27.9(10) . . . . ? N4 Fe1 N2 C6 154.8(8) . . . . ? N5 Fe1 N2 C6 73.3(8) . . . . ? N6 Fe1 N2 C6 -95.2(18) . . . . ? N1 Fe1 N2 C6 -22.4(7) . . . . ? N3 Fe1 N2 C6 -121.0(8) . . . . ? N4 Fe1 N2 C7 -79.1(8) . . . . ? N5 Fe1 N2 C7 -160.6(8) . . . . ? N6 Fe1 N2 C7 31(2) . . . . ? N1 Fe1 N2 C7 103.8(7) . . . . ? N3 Fe1 N2 C7 5.1(8) . . . . ? C6 N2 C7 C8 93.7(11) . . . . ? Fe1 N2 C7 C8 -30.1(11) . . . . ? N2 C7 C8 N3 49.2(12) . . . . ? C7 C8 N3 C17 -157.3(10) . . . . ? C7 C8 N3 C9 77.3(12) . . . . ? C7 C8 N3 Fe1 -43.2(11) . . . . ? N4 Fe1 N3 C8 112.0(8) . . . . ? N5 Fe1 N3 C8 117.8(16) . . . . ? N6 Fe1 N3 C8 -153.6(9) . . . . ? N1 Fe1 N3 C8 -61.7(9) . . . . ? N2 Fe1 N3 C8 20.7(8) . . . . ? N4 Fe1 N3 C17 -129.7(8) . . . . ? N5 Fe1 N3 C17 -123.8(17) . . . . ? N6 Fe1 N3 C17 -35.3(8) . . . . ? N1 Fe1 N3 C17 56.7(9) . . . . ? N2 Fe1 N3 C17 139.1(8) . . . . ? N4 Fe1 N3 C9 -11.2(8) . . . . ? N5 Fe1 N3 C9 -5(2) . . . . ? N6 Fe1 N3 C9 83.2(8) . . . . ? N1 Fe1 N3 C9 175.2(9) . . . . ? N2 Fe1 N3 C9 -102.4(8) . . . . ? C8 N3 C9 C10 -94.1(13) . . . . ? C17 N3 C9 C10 139.7(11) . . . . ? Fe1 N3 C9 C10 24.2(13) . . . . ? N3 C9 C10 N4 -26.6(14) . . . . ? C9 C10 N4 C11 -163.6(11) . . . . ? C9 C10 N4 Fe1 18.5(13) . . . . ? N5 Fe1 N4 C11 -1.0(9) . . . . ? N6 Fe1 N4 C11 96.0(10) . . . . ? N1 Fe1 N4 C11 -71(4) . . . . ? N3 Fe1 N4 C11 177.6(10) . . . . ? N2 Fe1 N4 C11 -96.2(9) . . . . ? N5 Fe1 N4 C10 177.0(9) . . . . ? N6 Fe1 N4 C10 -86.1(10) . . . . ? N1 Fe1 N4 C10 107(4) . . . . ? N3 Fe1 N4 C10 -4.4(9) . . . . ? N2 Fe1 N4 C10 81.8(9) . . . . ? C10 N4 C11 C12 -176.3(9) . . . . ? Fe1 N4 C11 C12 1.7(14) . . . . ? N4 C11 C12 C13 179.9(12) . . . . ? N4 C11 C12 N5 -1.6(14) . . . . ? N5 C12 C13 C14 -0.3(18) . . . . ? C11 C12 C13 C14 178.0(11) . . . . ? C12 C13 C14 C15 0.3(19) . . . . ? C13 C14 C15 C16 0.4(19) . . . . ? C14 C15 C16 N5 -1.1(17) . . . . ? C15 C16 N5 C12 1.1(15) . . . . ? C15 C16 N5 Fe1 -178.6(8) . . . . ? C13 C12 N5 C16 -0.3(15) . . . . ? C11 C12 N5 C16 -179.0(9) . . . . ? C13 C12 N5 Fe1 179.4(9) . . . . ? C11 C12 N5 Fe1 0.8(10) . . . . ? N4 Fe1 N5 C16 179.7(9) . . . . ? N6 Fe1 N5 C16 87.2(9) . . . . ? N1 Fe1 N5 C16 -6.7(10) . . . . ? N3 Fe1 N5 C16 173.8(15) . . . . ? N2 Fe1 N5 C16 -90.2(9) . . . . ? N4 Fe1 N5 C12 0.0(7) . . . . ? N6 Fe1 N5 C12 -92.5(7) . . . . ? N1 Fe1 N5 C12 173.6(8) . . . . ? N3 Fe1 N5 C12 -6(2) . . . . ? N2 Fe1 N5 C12 90.1(7) . . . . ? C8 N3 C17 O1 -77.7(13) . . . . ? C9 N3 C17 O1 49.7(14) . . . . ? Fe1 N3 C17 O1 167.9(9) . . . . ? C8 N3 C17 C18 159.3(10) . . . . ? C9 N3 C17 C18 -73.3(12) . . . . ? Fe1 N3 C17 C18 44.8(11) . . . . ? O1 C17 C18 C19 21.7(18) . . . . ? N3 C17 C18 C19 147.0(12) . . . . ? O1 C17 C18 N6 -158.1(11) . . . . ? N3 C17 C18 N6 -32.7(13) . . . . ? N6 C18 C19 C20 -0.4(17) . . . . ? C17 C18 C19 C20 179.9(11) . . . . ? C18 C19 C20 C21 1.4(19) . . . . ? C19 C20 C21 C22 -1(2) . . . . ? C20 C21 C22 N6 0.3(19) . . . . ? C21 C22 N6 C18 0.8(15) . . . . ? C21 C22 N6 Fe1 175.3(8) . . . . ? C19 C18 N6 C22 -0.8(16) . . . . ? C17 C18 N6 C22 179.0(9) . . . . ? C19 C18 N6 Fe1 -176.0(8) . . . . ? C17 C18 N6 Fe1 3.8(12) . . . . ? N4 Fe1 N6 C22 -72.5(9) . . . . ? N5 Fe1 N6 C22 9.3(9) . . . . ? N1 Fe1 N6 C22 106.0(8) . . . . ? N3 Fe1 N6 C22 -156.3(9) . . . . ? N2 Fe1 N6 C22 177.7(14) . . . . ? N4 Fe1 N6 C18 102.2(8) . . . . ? N5 Fe1 N6 C18 -176.0(8) . . . . ? N1 Fe1 N6 C18 -79.3(8) . . . . ? N3 Fe1 N6 C18 18.4(8) . . . . ? N2 Fe1 N6 C18 -8(2) . . . . ? N3 C17 O1 C23 105.8(18) . . . . ? C18 C17 O1 C23 -133.6(17) . . . . ? C17 O1 C23 C24 149(4) . . . . ? N54 Fe2 N51 C55 17(4) . . . . ? N56 Fe2 N51 C55 -174.4(8) . . . . ? N55 Fe2 N51 C55 86.8(7) . . . . ? N52 Fe2 N51 C55 -7.7(7) . . . . ? N53 Fe2 N51 C55 -92.5(8) . . . . ? N54 Fe2 N51 C51 -166(4) . . . . ? N56 Fe2 N51 C51 2.4(10) . . . . ? N55 Fe2 N51 C51 -96.3(9) . . . . ? N52 Fe2 N51 C51 169.2(9) . . . . ? N53 Fe2 N51 C51 84.3(9) . . . . ? C55 N51 C51 C52 -0.8(16) . . . . ? Fe2 N51 C51 C52 -177.6(8) . . . . ? N51 C51 C52 C53 1.6(18) . . . . ? C51 C52 C53 C54 -1.7(17) . . . . ? C52 C53 C54 C55 1.1(16) . . . . ? C51 N51 C55 C54 0.1(14) . . . . ? Fe2 N51 C55 C54 177.3(7) . . . . ? C51 N51 C55 C56 176.5(9) . . . . ? Fe2 N51 C55 C56 -6.3(11) . . . . ? C53 C54 C55 N51 -0.3(15) . . . . ? C53 C54 C55 C56 -176.5(10) . . . . ? N51 C55 C56 N52 22.4(12) . . . . ? C54 C55 C56 N52 -161.3(9) . . . . ? C55 C56 N52 C57 96.4(10) . . . . ? C55 C56 N52 Fe2 -27.0(10) . . . . ? N54 Fe2 N52 C56 -157.4(8) . . . . ? N56 Fe2 N52 C56 91.4(17) . . . . ? N55 Fe2 N52 C56 -75.7(8) . . . . ? N51 Fe2 N52 C56 19.4(6) . . . . ? N53 Fe2 N52 C56 117.6(7) . . . . ? N54 Fe2 N52 C57 76.6(8) . . . . ? N56 Fe2 N52 C57 -34.6(19) . . . . ? N55 Fe2 N52 C57 158.3(8) . . . . ? N51 Fe2 N52 C57 -106.6(7) . . . . ? N53 Fe2 N52 C57 -8.4(7) . . . . ? C56 N52 C57 C58 -91.5(10) . . . . ? Fe2 N52 C57 C58 32.2(10) . . . . ? N52 C57 C58 N53 -48.5(11) . . . . ? C57 C58 N53 C67 156.9(10) . . . . ? C57 C58 N53 C59 -79.2(11) . . . . ? C57 C58 N53 Fe2 40.4(10) . . . . ? N54 Fe2 N53 C58 -108.6(8) . . . . ? N56 Fe2 N53 C58 156.2(8) . . . . ? N55 Fe2 N53 C58 -112.8(17) . . . . ? N51 Fe2 N53 C58 64.2(8) . . . . ? N52 Fe2 N53 C58 -17.6(7) . . . . ? N54 Fe2 N53 C67 130.5(8) . . . . ? N56 Fe2 N53 C67 35.3(7) . . . . ? N55 Fe2 N53 C67 126.3(17) . . . . ? N51 Fe2 N53 C67 -56.6(8) . . . . ? N52 Fe2 N53 C67 -138.5(8) . . . . ? N54 Fe2 N53 C59 14.2(8) . . . . ? N56 Fe2 N53 C59 -81.0(8) . . . . ? N55 Fe2 N53 C59 10(2) . . . . ? N51 Fe2 N53 C59 -172.9(8) . . . . ? N52 Fe2 N53 C59 105.2(8) . . . . ? C58 N53 C59 C60 90.9(11) . . . . ? C67 N53 C59 C60 -142.8(11) . . . . ? Fe2 N53 C59 C60 -28.1(11) . . . . ? N53 C59 C60 N54 29.6(13) . . . . ? C59 C60 N54 C61 163.2(12) . . . . ? C59 C60 N54 Fe2 -18.7(12) . . . . ? N56 Fe2 N54 C61 -97.9(11) . . . . ? N55 Fe2 N54 C61 0.0(10) . . . . ? N51 Fe2 N54 C61 71(4) . . . . ? N52 Fe2 N54 C61 95.2(10) . . . . ? N53 Fe2 N54 C61 -179.0(11) . . . . ? N56 Fe2 N54 C60 84.0(10) . . . . ? N55 Fe2 N54 C60 -178.1(9) . . . . ? N51 Fe2 N54 C60 -108(4) . . . . ? N52 Fe2 N54 C60 -83.0(9) . . . . ? N53 Fe2 N54 C60 2.8(9) . . . . ? C60 N54 C61 C62 178.1(10) . . . . ? Fe2 N54 C61 C62 -0.1(16) . . . . ? N54 C61 C62 N55 0.1(16) . . . . ? N54 C61 C62 C63 179.0(12) . . . . ? N55 C62 C63 C64 -0.3(18) . . . . ? C61 C62 C63 C64 -179.2(12) . . . . ? C62 C63 C64 C65 2(2) . . . . ? C63 C64 C65 C66 -1.9(19) . . . . ? C64 C65 C66 N55 0.8(18) . . . . ? C65 C66 N55 C62 0.5(16) . . . . ? C65 C66 N55 Fe2 178.5(8) . . . . ? C63 C62 N55 C66 -0.7(16) . . . . ? C61 C62 N55 C66 178.3(10) . . . . ? C63 C62 N55 Fe2 -179.1(9) . . . . ? C61 C62 N55 Fe2 0.0(11) . . . . ? N54 Fe2 N55 C66 -178.1(10) . . . . ? N56 Fe2 N55 C66 -84.9(9) . . . . ? N51 Fe2 N55 C66 9.0(10) . . . . ? N52 Fe2 N55 C66 92.0(9) . . . . ? N53 Fe2 N55 C66 -173.9(16) . . . . ? N54 Fe2 N55 C62 0.0(7) . . . . ? N56 Fe2 N55 C62 93.2(7) . . . . ? N51 Fe2 N55 C62 -172.8(8) . . . . ? N52 Fe2 N55 C62 -89.9(7) . . . . ? N53 Fe2 N55 C62 4(2) . . . . ? C58 N53 C67 O51 79.0(12) . . . . ? C59 N53 C67 O51 -47.7(13) . . . . ? Fe2 N53 C67 O51 -163.9(8) . . . . ? C58 N53 C67 C68 -159.8(9) . . . . ? C59 N53 C67 C68 73.5(12) . . . . ? Fe2 N53 C67 C68 -42.7(11) . . . . ? O51 C67 C68 N56 154.3(10) . . . . ? N53 C67 C68 N56 29.5(13) . . . . ? O51 C67 C68 C69 -28.0(16) . . . . ? N53 C67 C68 C69 -152.7(11) . . . . ? N56 C68 C69 C70 0.2(19) . . . . ? C67 C68 C69 C70 -177.4(12) . . . . ? C68 C69 C70 C71 -1(2) . . . . ? C69 C70 C71 C72 2(2) . . . . ? C70 C71 C72 N56 -1.5(19) . . . . ? C71 C72 N56 C68 0.6(15) . . . . ? C71 C72 N56 Fe2 178.8(8) . . . . ? C69 C68 N56 C72 0.0(16) . . . . ? C67 C68 N56 C72 177.8(9) . . . . ? C69 C68 N56 Fe2 -178.4(8) . . . . ? C67 C68 N56 Fe2 -0.7(12) . . . . ? N54 Fe2 N56 C72 77.4(10) . . . . ? N55 Fe2 N56 C72 -4.8(10) . . . . ? N51 Fe2 N56 C72 -101.1(8) . . . . ? N52 Fe2 N56 C72 -171.8(13) . . . . ? N53 Fe2 N56 C72 161.7(9) . . . . ? N54 Fe2 N56 C68 -104.3(9) . . . . ? N55 Fe2 N56 C68 173.5(9) . . . . ? N51 Fe2 N56 C68 77.3(8) . . . . ? N52 Fe2 N56 C68 7(2) . . . . ? N53 Fe2 N56 C68 -20.0(8) . . . . ? N53 C67 O51 C73 -99.0(16) . . . . ? C68 C67 O51 C73 141.9(15) . . . . ? C67 O51 C73 C74 -156(2) . . . . ? C107 B1 C101 C106 36.0(13) . . . . ? C119 B1 C101 C106 157.6(11) . . . . ? C113 B1 C101 C106 -82.0(12) . . . . ? C107 B1 C101 C102 -141.4(11) . . . . ? C119 B1 C101 C102 -19.9(15) . . . . ? C113 B1 C101 C102 100.5(12) . . . . ? C106 C101 C102 C103 1.6(15) . . . . ? B1 C101 C102 C103 179.2(10) . . . . ? C101 C102 C103 C104 -0.9(17) . . . . ? C102 C103 C104 C105 0.5(18) . . . . ? C103 C104 C105 C106 -1.0(18) . . . . ? C104 C105 C106 C101 2.0(19) . . . . ? C102 C101 C106 C105 -2.2(17) . . . . ? B1 C101 C106 C105 -180.0(10) . . . . ? C119 B1 C107 C112 -72.6(13) . . . . ? C113 B1 C107 C112 165.7(11) . . . . ? C101 B1 C107 C112 47.3(13) . . . . ? C119 B1 C107 C108 109.0(12) . . . . ? C113 B1 C107 C108 -12.7(15) . . . . ? C101 B1 C107 C108 -131.1(11) . . . . ? C112 C107 C108 C109 1.0(15) . . . . ? B1 C107 C108 C109 179.6(10) . . . . ? C107 C108 C109 C110 1.2(17) . . . . ? C108 C109 C110 C111 -0.7(17) . . . . ? C109 C110 C111 C112 -2.0(17) . . . . ? C110 C111 C112 C107 4.7(18) . . . . ? C108 C107 C112 C111 -4.0(16) . . . . ? B1 C107 C112 C111 177.4(11) . . . . ? C107 B1 C113 C114 -94.5(12) . . . . ? C119 B1 C113 C114 142.9(11) . . . . ? C101 B1 C113 C114 23.2(15) . . . . ? C107 B1 C113 C118 83.9(12) . . . . ? C119 B1 C113 C118 -38.7(13) . . . . ? C101 B1 C113 C118 -158.3(10) . . . . ? C118 C113 C114 C115 -2.9(15) . . . . ? B1 C113 C114 C115 175.6(10) . . . . ? C113 C114 C115 C116 2.0(18) . . . . ? C114 C115 C116 C117 -0.7(19) . . . . ? C115 C116 C117 C118 0.5(19) . . . . ? C116 C117 C118 C113 -1.6(18) . . . . ? C114 C113 C118 C117 2.7(15) . . . . ? B1 C113 C118 C117 -176.0(10) . . . . ? C107 B1 C119 C124 10.0(15) . . . . ? C113 B1 C119 C124 130.7(11) . . . . ? C101 B1 C119 C124 -109.5(11) . . . . ? C107 B1 C119 C120 -170.4(10) . . . . ? C113 B1 C119 C120 -49.7(13) . . . . ? C101 B1 C119 C120 70.2(12) . . . . ? C124 C119 C120 C121 4.0(15) . . . . ? B1 C119 C120 C121 -175.7(10) . . . . ? C119 C120 C121 C122 -3.3(18) . . . . ? C120 C121 C122 C123 1.5(18) . . . . ? C121 C122 C123 C124 -0.8(18) . . . . ? C120 C119 C124 C123 -3.2(15) . . . . ? B1 C119 C124 C123 176.4(10) . . . . ? C122 C123 C124 C119 1.8(18) . . . . ? C137 B2 C125 C130 30.0(14) . . . . ? C143 B2 C125 C130 153.5(10) . . . . ? C131 B2 C125 C130 -89.7(12) . . . . ? C137 B2 C125 C126 -151.6(10) . . . . ? C143 B2 C125 C126 -28.2(13) . . . . ? C131 B2 C125 C126 88.6(12) . . . . ? C130 C125 C126 C127 -1.5(15) . . . . ? B2 C125 C126 C127 179.9(10) . . . . ? C125 C126 C127 C128 0.2(17) . . . . ? C126 C127 C128 C129 1.7(18) . . . . ? C127 C128 C129 C130 -2.2(18) . . . . ? C126 C125 C130 C129 1.1(15) . . . . ? B2 C125 C130 C129 179.6(10) . . . . ? C128 C129 C130 C125 0.7(17) . . . . ? C137 B2 C131 C132 -138.8(10) . . . . ? C125 B2 C131 C132 -17.6(14) . . . . ? C143 B2 C131 C132 98.0(11) . . . . ? C137 B2 C131 C136 47.3(12) . . . . ? C125 B2 C131 C136 168.5(9) . . . . ? C143 B2 C131 C136 -76.0(11) . . . . ? C136 C131 C132 C133 0.7(16) . . . . ? B2 C131 C132 C133 -173.6(10) . . . . ? C131 C132 C133 C134 2(2) . . . . ? C132 C133 C134 C135 -2.8(19) . . . . ? C133 C134 C135 C136 1.4(18) . . . . ? C134 C135 C136 C131 1.0(16) . . . . ? C132 C131 C136 C135 -2.1(14) . . . . ? B2 C131 C136 C135 172.3(9) . . . . ? C125 B2 C137 C138 104.3(11) . . . . ? C143 B2 C137 C138 -14.3(14) . . . . ? C131 B2 C137 C138 -133.8(10) . . . . ? C125 B2 C137 C142 -75.0(12) . . . . ? C143 B2 C137 C142 166.4(9) . . . . ? C131 B2 C137 C142 46.9(12) . . . . ? C142 C137 C138 C139 -0.7(15) . . . . ? B2 C137 C138 C139 -180.0(9) . . . . ? C137 C138 C139 C140 1.9(17) . . . . ? C138 C139 C140 C141 -2.6(17) . . . . ? C139 C140 C141 C142 2.2(17) . . . . ? C140 C141 C142 C137 -1.1(16) . . . . ? C138 C137 C142 C141 0.3(14) . . . . ? B2 C137 C142 C141 179.7(9) . . . . ? C137 B2 C143 C148 -127.6(10) . . . . ? C125 B2 C143 C148 111.2(10) . . . . ? C131 B2 C143 C148 -8.0(13) . . . . ? C137 B2 C143 C144 59.9(12) . . . . ? C125 B2 C143 C144 -61.3(12) . . . . ? C131 B2 C143 C144 179.5(10) . . . . ? C148 C143 C144 C145 1.8(14) . . . . ? B2 C143 C144 C145 175.0(9) . . . . ? C143 C144 C145 C146 -2.4(15) . . . . ? C144 C145 C146 C147 1.1(15) . . . . ? C145 C146 C147 C148 0.6(16) . . . . ? C144 C143 C148 C147 0.0(14) . . . . ? B2 C143 C148 C147 -173.0(9) . . . . ? C146 C147 C148 C143 -1.2(16) . . . . ? C161 B3 C149 C150 -12.3(16) . . . . ? C155 B3 C149 C150 104.1(13) . . . . ? C167 B3 C149 C150 -132.1(13) . . . . ? C161 B3 C149 C154 169.7(10) . . . . ? C155 B3 C149 C154 -73.9(13) . . . . ? C167 B3 C149 C154 49.9(14) . . . . ? C154 C149 C150 C151 4.2(17) . . . . ? B3 C149 C150 C151 -173.8(11) . . . . ? C149 C150 C151 C152 -3.4(19) . . . . ? C150 C151 C152 C153 2.2(18) . . . . ? C151 C152 C153 C154 -2.1(18) . . . . ? C152 C153 C154 C149 3.2(18) . . . . ? C150 C149 C154 C153 -4.1(16) . . . . ? B3 C149 C154 C153 174.1(11) . . . . ? C161 B3 C155 C160 105.7(14) . . . . ? C149 B3 C155 C160 -12.6(18) . . . . ? C167 B3 C155 C160 -134.6(12) . . . . ? C161 B3 C155 C156 -64.3(15) . . . . ? C149 B3 C155 C156 177.4(13) . . . . ? C167 B3 C155 C156 55.4(16) . . . . ? C160 C155 C156 C157 1(2) . . . . ? B3 C155 C156 C157 172.6(14) . . . . ? C155 C156 C157 C158 0(3) . . . . ? C156 C157 C158 C159 0(3) . . . . ? C157 C158 C159 C160 0(3) . . . . ? C156 C155 C160 C159 -2.0(19) . . . . ? B3 C155 C160 C159 -172.7(13) . . . . ? C158 C159 C160 C155 2(2) . . . . ? C155 B3 C161 C162 -20.3(16) . . . . ? C149 B3 C161 C162 98.0(13) . . . . ? C167 B3 C161 C162 -142.1(12) . . . . ? C155 B3 C161 C166 165.9(11) . . . . ? C149 B3 C161 C166 -75.8(14) . . . . ? C167 B3 C161 C166 44.1(16) . . . . ? C166 C161 C162 C163 -2.5(16) . . . . ? B3 C161 C162 C163 -177.0(11) . . . . ? C161 C162 C163 C164 2.0(18) . . . . ? C162 C163 C164 C165 -0.6(17) . . . . ? C163 C164 C165 C166 0.0(17) . . . . ? C162 C161 C166 C165 1.9(17) . . . . ? B3 C161 C166 C165 176.2(11) . . . . ? C164 C165 C166 C161 -0.7(18) . . . . ? C161 B3 C167 C168 116.0(17) . . . . ? C155 B3 C167 C168 -2(2) . . . . ? C149 B3 C167 C168 -124.1(17) . . . . ? C161 B3 C167 C172 -71.2(16) . . . . ? C155 B3 C167 C172 170.7(13) . . . . ? C149 B3 C167 C172 48.7(16) . . . . ? C172 C167 C168 C169 9(3) . . . . ? B3 C167 C168 C169 -177(2) . . . . ? C167 C168 C169 C170 -20(6) . . . . ? C168 C169 C170 C171 26(6) . . . . ? C169 C170 C171 C172 -22(5) . . . . ? C168 C167 C172 C171 -6(2) . . . . ? B3 C167 C172 C171 -179.4(13) . . . . ? C170 C171 C172 C167 11(3) . . . . ? C179 B4 C173 C174 -80.0(13) . . . . ? C185 B4 C173 C174 40.8(14) . . . . ? C191 B4 C173 C174 159.6(11) . . . . ? C179 B4 C173 C178 99.9(13) . . . . ? C185 B4 C173 C178 -139.4(11) . . . . ? C191 B4 C173 C178 -20.6(15) . . . . ? C178 C173 C174 C175 2.3(18) . . . . ? B4 C173 C174 C175 -177.8(12) . . . . ? C173 C174 C175 C176 -3(2) . . . . ? C174 C175 C176 C177 3(3) . . . . ? C175 C176 C177 C178 -3(2) . . . . ? C174 C173 C178 C177 -2.1(16) . . . . ? B4 C173 C178 C177 178.1(11) . . . . ? C176 C177 C178 C173 3(2) . . . . ? C185 B4 C179 C180 -102.0(13) . . . . ? C191 B4 C179 C180 135.9(12) . . . . ? C173 B4 C179 C180 16.8(16) . . . . ? C185 B4 C179 C184 71.8(14) . . . . ? C191 B4 C179 C184 -50.3(14) . . . . ? C173 B4 C179 C184 -169.4(11) . . . . ? C184 C179 C180 C181 -1(2) . . . . ? B4 C179 C180 C181 173.0(14) . . . . ? C179 C180 C181 C182 3(3) . . . . ? C180 C181 C182 C183 -5(3) . . . . ? C181 C182 C183 C184 5(3) . . . . ? C180 C179 C184 C183 1.8(17) . . . . ? B4 C179 C184 C183 -172.5(11) . . . . ? C182 C183 C184 C179 -4(2) . . . . ? C179 B4 C185 C186 -7.6(16) . . . . ? C191 B4 C185 C186 113.8(11) . . . . ? C173 B4 C185 C186 -129.7(11) . . . . ? C179 B4 C185 C190 172.9(11) . . . . ? C191 B4 C185 C190 -65.6(13) . . . . ? C173 B4 C185 C190 50.8(13) . . . . ? C190 C185 C186 C187 0.3(15) . . . . ? B4 C185 C186 C187 -179.2(10) . . . . ? C185 C186 C187 C188 1.7(18) . . . . ? C186 C187 C188 C189 -3(2) . . . . ? C187 C188 C189 C190 1.4(18) . . . . ? C188 C189 C190 C185 0.8(17) . . . . ? C186 C185 C190 C189 -1.6(15) . . . . ? B4 C185 C190 C189 177.9(10) . . . . ? C179 B4 C191 C192 138.6(11) . . . . ? C185 B4 C191 C192 16.9(15) . . . . ? C173 B4 C191 C192 -99.2(11) . . . . ? C179 B4 C191 C196 -40.0(13) . . . . ? C185 B4 C191 C196 -161.7(9) . . . . ? C173 B4 C191 C196 82.1(11) . . . . ? C196 C191 C192 C193 -2.9(14) . . . . ? B4 C191 C192 C193 178.4(9) . . . . ? C191 C192 C193 C194 1.5(15) . . . . ? C192 C193 C194 C195 -0.5(14) . . . . ? C193 C194 C195 C196 1.1(15) . . . . ? C194 C195 C196 C191 -2.7(16) . . . . ? C192 C191 C196 C195 3.4(14) . . . . ? B4 C191 C196 C195 -177.8(9) . . . . ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 18.00 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 0.255 _refine_diff_density_min -0.169 _refine_diff_density_rms 0.043 ######################################################## # End of Crystallographic Information File (CIF) # ########################################################