# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Fc2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H26 Fe2 O2' _chemical_formula_moiety 'C28 H26 Fe2 O2' _chemical_formula_weight 506.21 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 15.1307(3) _cell_length_b 7.41141(13) _cell_length_c 20.2153(4) _cell_angle_alpha 90.0000 _cell_angle_beta 100.8429(7) _cell_angle_gamma 90.0000 _cell_volume 2226.47(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 42307 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 30.52 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.110 _exptl_crystal_density_diffrn 1.510 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1048.00 _exptl_absorpt_coefficient_mu 1.325 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.818 _exptl_absorpt_correction_T_max 0.864 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 47096 _diffrn_reflns_av_R_equivalents 0.0223 _diffrn_reflns_theta_max 30.51 _diffrn_reflns_theta_full 30.51 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6794 _reflns_number_gt 6465 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0305 _refine_ls_wR_factor_ref 0.0804 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6794 _refine_ls_number_parameters 363 _refine_ls_goodness_of_fit_ref 1.193 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.6250P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.000 _refine_diff_density_min -0.420 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.078116(10) -0.145394(19) 0.231348(7) 0.01136(5) Uani 1.0 4 d . . . Fe2 Fe 0.315216(10) 0.16213(2) 0.524033(8) 0.01355(5) Uani 1.0 4 d . . . O1 O -0.06369(6) 0.31992(12) 0.49761(4) 0.02038(16) Uani 1.0 4 d . . . O2 O -0.14305(6) 0.31062(14) 0.37288(4) 0.02279(17) Uani 1.0 4 d . . . C1 C -0.02637(9) 0.30563(18) 0.56780(6) 0.0239(3) Uani 1.0 4 d . . . C2 C -0.01342(7) 0.25231(14) 0.45397(5) 0.01547(18) Uani 1.0 4 d . . . C3 C 0.07456(7) 0.19382(15) 0.47144(5) 0.01542(18) Uani 1.0 4 d . . . C4 C 0.12304(7) 0.13109(13) 0.42294(5) 0.01323(17) Uani 1.0 4 d . . . C5 C 0.21597(7) 0.06552(14) 0.44720(5) 0.01374(18) Uani 1.0 4 d . . . C6 C 0.29617(7) 0.11092(15) 0.42312(5) 0.01561(18) Uani 1.0 4 d . . . C7 C 0.36843(7) 0.00392(16) 0.45899(6) 0.0182(2) Uani 1.0 4 d . . . C8 C 0.33339(8) -0.10527(15) 0.50602(6) 0.0195(2) Uani 1.0 4 d . . . C9 C 0.23989(8) -0.06708(15) 0.49917(6) 0.0179(2) Uani 1.0 4 d . . . C10 C 0.27750(9) 0.40816(18) 0.55660(7) 0.0259(3) Uani 1.0 4 d . . . C11 C 0.36371(9) 0.41932(17) 0.53848(7) 0.0273(3) Uani 1.0 4 d . . . C12 C 0.42206(9) 0.29604(19) 0.57956(7) 0.0272(3) Uani 1.0 4 d . . . C13 C 0.37213(9) 0.2074(2) 0.62272(6) 0.0275(3) Uani 1.0 4 d . . . C14 C 0.28254(9) 0.2772(2) 0.60854(6) 0.0272(3) Uani 1.0 4 d . . . C15 C -0.18846(9) 0.3094(3) 0.30466(7) 0.0365(4) Uani 1.0 4 d . . . C16 C -0.05656(7) 0.24792(15) 0.38566(5) 0.01549(18) Uani 1.0 4 d . . . C17 C -0.01013(7) 0.18349(14) 0.33794(5) 0.01403(18) Uani 1.0 4 d . . . C18 C 0.07984(7) 0.12350(13) 0.35521(5) 0.01229(17) Uani 1.0 4 d . . . C19 C 0.12275(6) 0.05716(13) 0.29992(5) 0.01229(17) Uani 1.0 4 d . . . C20 C 0.10263(7) 0.12497(14) 0.23195(5) 0.01324(18) Uani 1.0 4 d . . . C21 C 0.15821(7) 0.03309(15) 0.19318(5) 0.01593(19) Uani 1.0 4 d . . . C22 C 0.21196(7) -0.09388(16) 0.23600(6) 0.01742(19) Uani 1.0 4 d . . . C23 C 0.18979(7) -0.08085(15) 0.30144(5) 0.01558(18) Uani 1.0 4 d . . . C24 C -0.03661(8) -0.25741(16) 0.25412(6) 0.0194(2) Uani 1.0 4 d . . . C25 C -0.05408(7) -0.18170(16) 0.18799(6) 0.0192(2) Uani 1.0 4 d . . . C26 C 0.00364(7) -0.26905(15) 0.14960(5) 0.0181(2) Uani 1.0 4 d . . . C27 C 0.05663(8) -0.39878(15) 0.19192(6) 0.01765(19) Uani 1.0 4 d . . . C28 C 0.03180(8) -0.39144(15) 0.25656(6) 0.0188(2) Uani 1.0 4 d . . . H1A H 0.0287 0.3781 0.5782 0.0286 Uiso 1.0 4 calc R . . H1B H -0.0121 0.1791 0.5792 0.0286 Uiso 1.0 4 calc R . . H1C H -0.0701 0.3499 0.5941 0.0286 Uiso 1.0 4 calc R . . H20 H 0.0592 0.2109 0.2170 0.0213 Uiso 1.0 4 calc R . . H3 H 0.1032 0.1960 0.5175 0.0185 Uiso 1.0 4 calc R . . H21 H 0.1579 0.0538 0.1464 0.0221 Uiso 1.0 4 calc R . . H22 H 0.2536 -0.1761 0.2229 0.0232 Uiso 1.0 4 calc R . . H6 H 0.3022 0.1957 0.3897 0.0249 Uiso 1.0 4 calc R . . H7 H 0.4299 0.0112 0.4535 0.0308 Uiso 1.0 4 calc R . . H8 H 0.3676 -0.1841 0.5372 0.0244 Uiso 1.0 4 calc R . . H9 H 0.2011 -0.1203 0.5238 0.0283 Uiso 1.0 4 calc R . . H10 H 0.2273 0.4705 0.5391 0.0383 Uiso 1.0 4 calc R . . H11 H 0.3756 0.4989 0.5042 0.0402 Uiso 1.0 4 calc R . . H12 H 0.4832 0.2714 0.5763 0.0347 Uiso 1.0 4 calc R . . H13 H 0.3931 0.1135 0.6531 0.0457 Uiso 1.0 4 calc R . . H14 H 0.2329 0.2379 0.6287 0.0400 Uiso 1.0 4 calc R . . H15A H -0.1933 0.1850 0.2879 0.0438 Uiso 1.0 4 calc R . . H15B H -0.1546 0.3817 0.2774 0.0438 Uiso 1.0 4 calc R . . H15C H -0.2488 0.3605 0.3016 0.0438 Uiso 1.0 4 calc R . . H23 H 0.2130 -0.1566 0.3389 0.0217 Uiso 1.0 4 calc R . . H17 H -0.0396 0.1794 0.2921 0.0168 Uiso 1.0 4 calc R . . H24 H -0.0630 -0.2157 0.2915 0.0305 Uiso 1.0 4 calc R . . H25 H -0.0951 -0.0889 0.1726 0.0253 Uiso 1.0 4 calc R . . H26 H 0.0075 -0.2375 0.1043 0.0171 Uiso 1.0 4 calc R . . H27 H 0.1018 -0.4737 0.1816 0.0241 Uiso 1.0 4 calc R . . H28 H 0.0566 -0.4617 0.2952 0.0277 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.01104(8) 0.01058(8) 0.01139(8) -0.00037(4) -0.00062(5) -0.00027(4) Fe2 0.01401(8) 0.01282(8) 0.01206(8) 0.00101(5) -0.00207(6) -0.00173(5) O1 0.0189(4) 0.0282(5) 0.0156(4) -0.0004(3) 0.0069(3) -0.0038(3) O2 0.0133(4) 0.0359(5) 0.0189(4) 0.0069(4) 0.0022(3) -0.0030(4) C1 0.0307(6) 0.0267(6) 0.0157(5) -0.0043(5) 0.0084(5) -0.0029(5) C2 0.0156(5) 0.0168(5) 0.0149(5) -0.0019(4) 0.0052(4) -0.0013(4) C3 0.0159(5) 0.0175(5) 0.0124(5) -0.0011(4) 0.0012(4) -0.0001(4) C4 0.0128(4) 0.0130(4) 0.0132(5) -0.0003(4) 0.0005(4) 0.0007(4) C5 0.0140(4) 0.0131(4) 0.0123(4) 0.0004(4) -0.0021(4) -0.0009(4) C6 0.0147(5) 0.0185(5) 0.0124(5) 0.0009(4) -0.0006(4) -0.0008(4) C7 0.0151(5) 0.0198(5) 0.0176(5) 0.0036(4) -0.0020(4) -0.0051(4) C8 0.0205(5) 0.0129(5) 0.0215(5) 0.0029(4) -0.0052(4) -0.0001(4) C9 0.0184(5) 0.0145(5) 0.0184(5) -0.0019(4) -0.0027(4) 0.0031(4) C10 0.0254(6) 0.0210(6) 0.0276(6) 0.0072(5) -0.0048(5) -0.0105(5) C11 0.0312(7) 0.0165(5) 0.0325(7) -0.0042(5) 0.0011(5) -0.0083(5) C12 0.0190(6) 0.0272(6) 0.0320(7) -0.0003(5) -0.0044(5) -0.0159(6) C13 0.0300(6) 0.0309(7) 0.0166(5) 0.0073(5) -0.0079(5) -0.0075(5) C14 0.0265(6) 0.0344(7) 0.0195(6) 0.0043(5) 0.0016(5) -0.0097(5) C15 0.0173(6) 0.0646(11) 0.0249(7) 0.0151(6) -0.0028(5) -0.0068(7) C16 0.0118(4) 0.0172(5) 0.0170(5) 0.0008(4) 0.0018(4) -0.0003(4) C17 0.0128(5) 0.0154(5) 0.0131(5) 0.0010(4) 0.0007(4) -0.0003(4) C18 0.0124(4) 0.0115(4) 0.0124(4) -0.0001(4) 0.0009(4) -0.0003(4) C19 0.0109(4) 0.0120(4) 0.0131(4) 0.0003(3) -0.0001(3) -0.0014(4) C20 0.0139(5) 0.0115(4) 0.0140(5) -0.0011(4) 0.0016(4) 0.0002(4) C21 0.0149(5) 0.0172(5) 0.0161(5) -0.0034(4) 0.0040(4) -0.0021(4) C22 0.0117(5) 0.0199(5) 0.0199(5) 0.0007(4) 0.0007(4) -0.0066(4) C23 0.0125(4) 0.0162(5) 0.0158(5) 0.0031(4) -0.0031(4) -0.0036(4) C24 0.0183(5) 0.0199(5) 0.0206(5) -0.0048(4) 0.0052(4) 0.0002(4) C25 0.0129(5) 0.0212(5) 0.0217(5) -0.0033(4) -0.0016(4) 0.0019(4) C26 0.0181(5) 0.0197(5) 0.0145(5) -0.0065(4) -0.0020(4) -0.0008(4) C27 0.0227(5) 0.0130(5) 0.0166(5) -0.0035(4) 0.0022(4) -0.0021(4) C28 0.0249(6) 0.0144(5) 0.0166(5) -0.0035(4) 0.0026(4) 0.0014(4) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe1 C19 2.0686(10) yes . . Fe1 C20 2.0374(11) yes . . Fe1 C21 2.0410(12) yes . . Fe1 C22 2.0455(11) yes . . Fe1 C23 2.0472(10) yes . . Fe1 C24 2.0531(13) yes . . Fe1 C25 2.0450(11) yes . . Fe1 C26 2.0347(10) yes . . Fe1 C27 2.0421(12) yes . . Fe1 C28 2.0520(12) yes . . Fe2 C5 2.0743(10) yes . . Fe2 C6 2.0414(11) yes . . Fe2 C7 2.0372(13) yes . . Fe2 C8 2.0429(12) yes . . Fe2 C9 2.0547(12) yes . . Fe2 C10 2.0556(14) yes . . Fe2 C11 2.0436(13) yes . . Fe2 C12 2.0435(13) yes . . Fe2 C13 2.0464(12) yes . . Fe2 C14 2.0514(14) yes . . O1 C1 1.4290(14) yes . . O1 C2 1.3640(15) yes . . O2 C15 1.4204(16) yes . . O2 C16 1.3668(14) yes . . C2 C3 1.3813(15) yes . . C2 C16 1.4124(14) yes . . C3 C4 1.4093(16) yes . . C4 C5 1.4813(15) yes . . C4 C18 1.4030(14) yes . . C5 C6 1.4300(16) yes . . C5 C9 1.4344(16) yes . . C6 C7 1.4324(15) yes . . C7 C8 1.4246(18) yes . . C8 C9 1.4237(17) yes . . C10 C11 1.422(2) yes . . C10 C14 1.421(2) yes . . C11 C12 1.4241(19) yes . . C12 C13 1.418(2) yes . . C13 C14 1.429(2) yes . . C16 C17 1.3810(16) yes . . C17 C18 1.4121(15) yes . . C18 C19 1.4784(16) yes . . C19 C20 1.4408(14) yes . . C19 C23 1.4368(15) yes . . C20 C21 1.4259(16) yes . . C21 C22 1.4253(15) yes . . C22 C23 1.4279(17) yes . . C24 C25 1.4279(17) yes . . C24 C28 1.4288(17) yes . . C25 C26 1.4280(17) yes . . C26 C27 1.4287(15) yes . . C27 C28 1.4270(19) yes . . C1 H1A 0.980 no . . C1 H1B 0.980 no . . C1 H1C 0.980 no . . C3 H3 0.950 no . . C6 H6 0.940 no . . C7 H7 0.959 no . . C8 H8 0.940 no . . C9 H9 0.927 no . . C10 H10 0.903 no . . C11 H11 0.952 no . . C12 H12 0.958 no . . C13 H13 0.943 no . . C14 H14 0.965 no . . C15 H15A 0.980 no . . C15 H15B 0.980 no . . C15 H15C 0.980 no . . C17 H17 0.950 no . . C20 H20 0.924 no . . C21 H21 0.957 no . . C22 H22 0.949 no . . C23 H23 0.955 no . . C24 H24 0.969 no . . C25 H25 0.940 no . . C26 H26 0.958 no . . C27 H27 0.935 no . . C28 H28 0.955 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C19 Fe1 C20 41.08(4) yes . . . C19 Fe1 C21 68.95(5) yes . . . C19 Fe1 C22 68.79(5) yes . . . C19 Fe1 C23 40.86(4) yes . . . C19 Fe1 C24 109.05(5) yes . . . C19 Fe1 C25 123.53(5) yes . . . C19 Fe1 C26 158.79(4) yes . . . C19 Fe1 C27 159.53(5) yes . . . C19 Fe1 C28 124.21(5) yes . . . C20 Fe1 C21 40.93(5) yes . . . C20 Fe1 C22 68.81(5) yes . . . C20 Fe1 C23 68.93(4) yes . . . C20 Fe1 C24 123.85(5) yes . . . C20 Fe1 C25 107.11(5) yes . . . C20 Fe1 C26 121.35(4) yes . . . C20 Fe1 C27 157.25(5) yes . . . C20 Fe1 C28 160.53(5) yes . . . C21 Fe1 C22 40.82(5) yes . . . C21 Fe1 C23 68.82(4) yes . . . C21 Fe1 C24 159.08(5) yes . . . C21 Fe1 C25 121.72(5) yes . . . C21 Fe1 C26 105.21(5) yes . . . C21 Fe1 C27 120.71(5) yes . . . C21 Fe1 C28 157.62(5) yes . . . C22 Fe1 C23 40.84(5) yes . . . C22 Fe1 C24 159.50(5) yes . . . C22 Fe1 C25 157.57(5) yes . . . C22 Fe1 C26 120.91(5) yes . . . C22 Fe1 C27 105.85(5) yes . . . C22 Fe1 C28 122.40(5) yes . . . C23 Fe1 C24 124.19(5) yes . . . C23 Fe1 C25 160.19(5) yes . . . C23 Fe1 C26 157.87(5) yes . . . C23 Fe1 C27 122.35(5) yes . . . C23 Fe1 C28 108.16(5) yes . . . C24 Fe1 C25 40.78(5) yes . . . C24 Fe1 C26 68.75(5) yes . . . C24 Fe1 C27 68.68(5) yes . . . C24 Fe1 C28 40.74(5) yes . . . C25 Fe1 C26 40.98(5) yes . . . C25 Fe1 C27 68.94(5) yes . . . C25 Fe1 C28 68.73(5) yes . . . C26 Fe1 C27 41.03(5) yes . . . C26 Fe1 C28 68.81(5) yes . . . C27 Fe1 C28 40.80(5) yes . . . C5 Fe2 C6 40.65(5) yes . . . C5 Fe2 C7 68.68(5) yes . . . C5 Fe2 C8 68.56(5) yes . . . C5 Fe2 C9 40.65(5) yes . . . C5 Fe2 C10 109.91(5) yes . . . C5 Fe2 C11 128.23(5) yes . . . C5 Fe2 C12 164.90(6) yes . . . C5 Fe2 C13 154.05(6) yes . . . C5 Fe2 C14 120.88(5) yes . . . C6 Fe2 C7 41.12(5) yes . . . C6 Fe2 C8 68.90(5) yes . . . C6 Fe2 C9 68.55(5) yes . . . C6 Fe2 C10 119.31(5) yes . . . C6 Fe2 C11 107.19(6) yes . . . C6 Fe2 C12 125.99(6) yes . . . C6 Fe2 C13 163.55(5) yes . . . C6 Fe2 C14 153.98(5) yes . . . C7 Fe2 C8 40.87(5) yes . . . C7 Fe2 C9 68.57(5) yes . . . C7 Fe2 C10 152.19(6) yes . . . C7 Fe2 C11 117.01(6) yes . . . C7 Fe2 C12 105.44(6) yes . . . C7 Fe2 C13 125.36(5) yes . . . C7 Fe2 C14 164.42(5) yes . . . C8 Fe2 C9 40.66(5) yes . . . C8 Fe2 C10 166.51(6) yes . . . C8 Fe2 C11 150.87(6) yes . . . C8 Fe2 C12 116.74(5) yes . . . C8 Fe2 C13 106.67(6) yes . . . C8 Fe2 C14 127.84(6) yes . . . C9 Fe2 C10 129.58(6) yes . . . C9 Fe2 C11 166.86(5) yes . . . C9 Fe2 C12 151.76(5) yes . . . C9 Fe2 C13 119.10(6) yes . . . C9 Fe2 C14 109.76(6) yes . . . C10 Fe2 C11 40.60(6) yes . . . C10 Fe2 C12 68.40(6) yes . . . C10 Fe2 C13 68.50(6) yes . . . C10 Fe2 C14 40.49(6) yes . . . C11 Fe2 C12 40.78(6) yes . . . C11 Fe2 C13 68.52(6) yes . . . C11 Fe2 C14 68.25(6) yes . . . C12 Fe2 C13 40.58(6) yes . . . C12 Fe2 C14 68.30(6) yes . . . C13 Fe2 C14 40.81(6) yes . . . C1 O1 C2 116.79(10) yes . . . C15 O2 C16 116.90(10) yes . . . O1 C2 C3 125.30(9) yes . . . O1 C2 C16 115.43(9) yes . . . C3 C2 C16 119.25(10) yes . . . C2 C3 C4 121.90(9) yes . . . C3 C4 C5 117.63(9) yes . . . C3 C4 C18 118.96(10) yes . . . C5 C4 C18 123.29(10) yes . . . Fe2 C5 C4 130.02(8) yes . . . Fe2 C5 C6 68.44(6) yes . . . Fe2 C5 C9 68.94(6) yes . . . C4 C5 C6 128.57(10) yes . . . C4 C5 C9 124.07(10) yes . . . C6 C5 C9 107.29(10) yes . . . Fe2 C6 C5 70.91(6) yes . . . Fe2 C6 C7 69.28(7) yes . . . C5 C6 C7 108.25(10) yes . . . Fe2 C7 C6 69.60(7) yes . . . Fe2 C7 C8 69.78(7) yes . . . C6 C7 C8 107.93(10) yes . . . Fe2 C8 C7 69.35(7) yes . . . Fe2 C8 C9 70.12(7) yes . . . C7 C8 C9 108.05(10) yes . . . Fe2 C9 C5 70.41(6) yes . . . Fe2 C9 C8 69.22(7) yes . . . C5 C9 C8 108.46(11) yes . . . Fe2 C10 C11 69.25(8) yes . . . Fe2 C10 C14 69.60(8) yes . . . C11 C10 C14 107.80(12) yes . . . Fe2 C11 C10 70.15(8) yes . . . Fe2 C11 C12 69.60(8) yes . . . C10 C11 C12 108.09(13) yes . . . Fe2 C12 C11 69.61(8) yes . . . Fe2 C12 C13 69.82(8) yes . . . C11 C12 C13 108.20(13) yes . . . Fe2 C13 C12 69.60(8) yes . . . Fe2 C13 C14 69.78(7) yes . . . C12 C13 C14 107.70(12) yes . . . Fe2 C14 C10 69.91(8) yes . . . Fe2 C14 C13 69.41(8) yes . . . C10 C14 C13 108.21(13) yes . . . O2 C16 C2 115.27(10) yes . . . O2 C16 C17 125.47(9) yes . . . C2 C16 C17 119.25(10) yes . . . C16 C17 C18 121.98(9) yes . . . C4 C18 C17 118.63(10) yes . . . C4 C18 C19 124.12(10) yes . . . C17 C18 C19 117.25(9) yes . . . Fe1 C19 C18 127.85(7) yes . . . Fe1 C19 C20 68.30(6) yes . . . Fe1 C19 C23 68.77(6) yes . . . C18 C19 C20 124.12(9) yes . . . C18 C19 C23 129.00(9) yes . . . C20 C19 C23 106.88(9) yes . . . Fe1 C20 C19 70.62(6) yes . . . Fe1 C20 C21 69.67(7) yes . . . C19 C20 C21 108.48(9) yes . . . Fe1 C21 C20 69.40(7) yes . . . Fe1 C21 C22 69.76(7) yes . . . C20 C21 C22 108.04(10) yes . . . Fe1 C22 C21 69.42(6) yes . . . Fe1 C22 C23 69.64(7) yes . . . C21 C22 C23 108.14(10) yes . . . Fe1 C23 C19 70.37(6) yes . . . Fe1 C23 C22 69.52(6) yes . . . C19 C23 C22 108.44(9) yes . . . Fe1 C24 C25 69.30(7) yes . . . Fe1 C24 C28 69.59(7) yes . . . C25 C24 C28 108.11(11) yes . . . Fe1 C25 C24 69.91(7) yes . . . Fe1 C25 C26 69.13(6) yes . . . C24 C25 C26 107.83(10) yes . . . Fe1 C26 C25 69.90(6) yes . . . Fe1 C26 C27 69.76(6) yes . . . C25 C26 C27 108.14(10) yes . . . Fe1 C27 C26 69.21(6) yes . . . Fe1 C27 C28 69.97(7) yes . . . C26 C27 C28 107.93(11) yes . . . Fe1 C28 C24 69.67(7) yes . . . Fe1 C28 C27 69.23(7) yes . . . C24 C28 C27 107.98(10) yes . . . O1 C1 H1A 109.472 no . . . O1 C1 H1B 109.463 no . . . O1 C1 H1C 109.472 no . . . H1A C1 H1B 109.474 no . . . H1A C1 H1C 109.476 no . . . H1B C1 H1C 109.471 no . . . C2 C3 H3 119.051 no . . . C4 C3 H3 119.052 no . . . Fe2 C6 H6 125.412 no . . . C5 C6 H6 127.274 no . . . C7 C6 H6 124.475 no . . . Fe2 C7 H7 123.506 no . . . C6 C7 H7 125.096 no . . . C8 C7 H7 126.884 no . . . Fe2 C8 H8 124.018 no . . . C7 C8 H8 124.921 no . . . C9 C8 H8 126.969 no . . . Fe2 C9 H9 126.790 no . . . C5 C9 H9 125.974 no . . . C8 C9 H9 125.562 no . . . Fe2 C10 H10 126.366 no . . . C11 C10 H10 127.972 no . . . C14 C10 H10 124.229 no . . . Fe2 C11 H11 125.842 no . . . C10 C11 H11 122.073 no . . . C12 C11 H11 129.834 no . . . Fe2 C12 H12 123.018 no . . . C11 C12 H12 125.692 no . . . C13 C12 H12 125.979 no . . . Fe2 C13 H13 122.852 no . . . C12 C13 H13 126.179 no . . . C14 C13 H13 125.995 no . . . Fe2 C14 H14 123.703 no . . . C10 C14 H14 125.513 no . . . C13 C14 H14 126.186 no . . . O2 C15 H15A 109.474 no . . . O2 C15 H15B 109.476 no . . . O2 C15 H15C 109.476 no . . . H15A C15 H15B 109.467 no . . . H15A C15 H15C 109.473 no . . . H15B C15 H15C 109.460 no . . . C16 C17 H17 119.009 no . . . C18 C17 H17 119.011 no . . . Fe1 C20 H20 123.952 no . . . C19 C20 H20 124.218 no . . . C21 C20 H20 127.271 no . . . Fe1 C21 H21 125.761 no . . . C20 C21 H21 124.907 no . . . C22 C21 H21 127.050 no . . . Fe1 C22 H22 124.799 no . . . C21 C22 H22 126.009 no . . . C23 C22 H22 125.809 no . . . Fe1 C23 H23 122.949 no . . . C19 C23 H23 125.999 no . . . C22 C23 H23 125.453 no . . . Fe1 C24 H24 122.406 no . . . C25 C24 H24 125.001 no . . . C28 C24 H24 126.653 no . . . Fe1 C25 H25 125.289 no . . . C24 C25 H25 126.282 no . . . C26 C25 H25 125.870 no . . . Fe1 C26 H26 122.892 no . . . C25 C26 H26 124.227 no . . . C27 C26 H26 127.510 no . . . Fe1 C27 H27 124.342 no . . . C26 C27 H27 128.149 no . . . C28 C27 H27 123.866 no . . . Fe1 C28 H28 126.018 no . . . C24 C28 H28 125.317 no . . . C27 C28 H28 126.696 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C19 Fe1 C20 C19 0.00(4) no . . . . C19 Fe1 C20 C21 119.25(7) no . . . . C20 Fe1 C19 C18 117.09(10) no . . . . C20 Fe1 C19 C20 0.00(5) no . . . . C20 Fe1 C19 C23 -119.33(8) no . . . . C19 Fe1 C21 C20 -37.90(4) no . . . . C19 Fe1 C21 C22 81.52(5) no . . . . C21 Fe1 C19 C18 154.86(8) no . . . . C21 Fe1 C19 C20 37.77(4) no . . . . C21 Fe1 C19 C23 -81.56(5) no . . . . C19 Fe1 C22 C21 -81.94(5) no . . . . C19 Fe1 C22 C23 37.67(4) no . . . . C22 Fe1 C19 C18 -161.23(9) no . . . . C22 Fe1 C19 C20 81.68(5) no . . . . C22 Fe1 C19 C23 -37.65(5) no . . . . C19 Fe1 C23 C19 0.00(5) no . . . . C19 Fe1 C23 C22 -119.45(8) no . . . . C23 Fe1 C19 C18 -123.58(10) no . . . . C23 Fe1 C19 C20 119.33(8) no . . . . C23 Fe1 C19 C23 0.00(5) no . . . . C19 Fe1 C24 C25 119.63(5) no . . . . C19 Fe1 C24 C28 -120.69(5) no . . . . C24 Fe1 C19 C18 -2.95(9) no . . . . C24 Fe1 C19 C20 -120.04(5) no . . . . C24 Fe1 C19 C23 120.63(5) no . . . . C19 Fe1 C25 C24 -80.29(6) no . . . . C19 Fe1 C25 C26 160.48(4) no . . . . C25 Fe1 C19 C18 39.98(9) no . . . . C25 Fe1 C19 C20 -77.11(6) no . . . . C25 Fe1 C19 C23 163.56(5) no . . . . C19 Fe1 C26 C25 -50.35(14) no . . . . C19 Fe1 C26 C27 -169.58(10) no . . . . C26 Fe1 C19 C18 77.26(15) no . . . . C26 Fe1 C19 C20 -39.83(14) no . . . . C26 Fe1 C19 C23 -159.16(11) no . . . . C19 Fe1 C27 C26 169.21(10) no . . . . C19 Fe1 C27 C28 49.94(15) no . . . . C27 Fe1 C19 C18 -82.89(15) no . . . . C27 Fe1 C19 C20 160.02(12) no . . . . C27 Fe1 C19 C23 40.69(15) no . . . . C19 Fe1 C28 C24 79.37(6) no . . . . C19 Fe1 C28 C27 -161.12(4) no . . . . C28 Fe1 C19 C18 -45.68(9) no . . . . C28 Fe1 C19 C20 -162.77(5) no . . . . C28 Fe1 C19 C23 77.90(6) no . . . . C20 Fe1 C21 C20 -0.00(4) no . . . . C20 Fe1 C21 C22 119.42(7) no . . . . C21 Fe1 C20 C19 -119.25(7) no . . . . C21 Fe1 C20 C21 -0.00(4) no . . . . C20 Fe1 C22 C21 -37.74(5) no . . . . C20 Fe1 C22 C23 81.88(5) no . . . . C22 Fe1 C20 C19 -81.61(5) no . . . . C22 Fe1 C20 C21 37.64(5) no . . . . C20 Fe1 C23 C19 37.87(5) no . . . . C20 Fe1 C23 C22 -81.58(5) no . . . . C23 Fe1 C20 C19 -37.68(5) no . . . . C23 Fe1 C20 C21 81.57(5) no . . . . C20 Fe1 C24 C25 76.41(6) no . . . . C20 Fe1 C24 C28 -163.92(4) no . . . . C24 Fe1 C20 C19 80.14(6) no . . . . C24 Fe1 C20 C21 -160.61(5) no . . . . C20 Fe1 C25 C24 -122.37(5) no . . . . C20 Fe1 C25 C26 118.40(5) no . . . . C25 Fe1 C20 C19 121.77(5) no . . . . C25 Fe1 C20 C21 -118.98(5) no . . . . C20 Fe1 C26 C25 -79.87(6) no . . . . C20 Fe1 C26 C27 160.90(5) no . . . . C26 Fe1 C20 C19 164.25(5) no . . . . C26 Fe1 C20 C21 -76.50(6) no . . . . C20 Fe1 C27 C26 -46.27(14) no . . . . C20 Fe1 C27 C28 -165.54(9) no . . . . C27 Fe1 C20 C19 -162.01(10) no . . . . C27 Fe1 C20 C21 -42.76(13) no . . . . C21 Fe1 C22 C21 -0.00(5) no . . . . C21 Fe1 C22 C23 119.61(9) no . . . . C22 Fe1 C21 C20 -119.42(8) no . . . . C22 Fe1 C21 C22 -0.00(6) no . . . . C21 Fe1 C23 C19 81.89(5) no . . . . C21 Fe1 C23 C22 -37.56(5) no . . . . C23 Fe1 C21 C20 -81.85(5) no . . . . C23 Fe1 C21 C22 37.57(5) no . . . . C21 Fe1 C24 C25 38.89(15) no . . . . C21 Fe1 C24 C28 158.57(10) no . . . . C24 Fe1 C21 C20 50.53(14) no . . . . C24 Fe1 C21 C22 169.95(11) no . . . . C21 Fe1 C25 C24 -164.72(5) no . . . . C21 Fe1 C25 C26 76.05(6) no . . . . C25 Fe1 C21 C20 79.36(6) no . . . . C25 Fe1 C21 C22 -161.23(5) no . . . . C21 Fe1 C26 C25 -121.18(5) no . . . . C21 Fe1 C26 C27 119.59(5) no . . . . C26 Fe1 C21 C20 120.62(5) no . . . . C26 Fe1 C21 C22 -119.97(5) no . . . . C21 Fe1 C27 C26 -77.42(6) no . . . . C21 Fe1 C27 C28 163.30(4) no . . . . C27 Fe1 C21 C20 162.22(4) no . . . . C27 Fe1 C21 C22 -78.37(6) no . . . . C21 Fe1 C28 C24 -159.96(9) no . . . . C21 Fe1 C28 C27 -40.45(13) no . . . . C28 Fe1 C21 C20 -168.24(9) no . . . . C28 Fe1 C21 C22 -48.83(13) no . . . . C22 Fe1 C23 C19 119.45(8) no . . . . C22 Fe1 C23 C22 0.00(5) no . . . . C23 Fe1 C22 C21 -119.61(9) no . . . . C23 Fe1 C22 C23 0.00(5) no . . . . C22 Fe1 C24 C25 -160.13(12) no . . . . C22 Fe1 C24 C28 -40.45(16) no . . . . C24 Fe1 C22 C21 -169.74(12) no . . . . C24 Fe1 C22 C23 -50.13(16) no . . . . C22 Fe1 C25 C24 161.82(10) no . . . . C22 Fe1 C25 C26 42.59(15) no . . . . C25 Fe1 C22 C21 45.84(15) no . . . . C25 Fe1 C22 C23 165.45(10) no . . . . C22 Fe1 C26 C25 -162.49(5) no . . . . C22 Fe1 C26 C27 78.28(6) no . . . . C26 Fe1 C22 C21 76.99(6) no . . . . C26 Fe1 C22 C23 -163.40(5) no . . . . C22 Fe1 C27 C26 -119.15(6) no . . . . C22 Fe1 C27 C28 121.57(5) no . . . . C27 Fe1 C22 C21 118.91(5) no . . . . C27 Fe1 C22 C23 -121.48(5) no . . . . C22 Fe1 C28 C24 164.39(5) no . . . . C22 Fe1 C28 C27 -76.10(6) no . . . . C28 Fe1 C22 C21 160.16(5) no . . . . C28 Fe1 C22 C23 -80.23(7) no . . . . C23 Fe1 C24 C25 162.52(5) no . . . . C23 Fe1 C24 C28 -77.81(7) no . . . . C24 Fe1 C23 C19 -79.51(6) no . . . . C24 Fe1 C23 C22 161.04(5) no . . . . C23 Fe1 C26 C25 167.79(10) no . . . . C23 Fe1 C26 C27 48.56(14) no . . . . C26 Fe1 C23 C19 160.03(10) no . . . . C26 Fe1 C23 C22 40.58(14) no . . . . C23 Fe1 C27 C26 -160.47(5) no . . . . C23 Fe1 C27 C28 80.26(7) no . . . . C27 Fe1 C23 C19 -164.34(5) no . . . . C27 Fe1 C23 C22 76.21(7) no . . . . C23 Fe1 C28 C24 121.69(5) no . . . . C23 Fe1 C28 C27 -118.80(5) no . . . . C28 Fe1 C23 C19 -121.68(5) no . . . . C28 Fe1 C23 C22 118.87(5) no . . . . C24 Fe1 C25 C24 0.00(6) no . . . . C24 Fe1 C25 C26 -119.24(9) no . . . . C25 Fe1 C24 C25 0.00(6) no . . . . C25 Fe1 C24 C28 119.68(9) no . . . . C24 Fe1 C26 C25 37.70(5) no . . . . C24 Fe1 C26 C27 -81.53(5) no . . . . C26 Fe1 C24 C25 -37.88(5) no . . . . C26 Fe1 C24 C28 81.80(5) no . . . . C24 Fe1 C27 C26 81.71(6) no . . . . C24 Fe1 C27 C28 -37.56(5) no . . . . C27 Fe1 C24 C25 -82.06(6) no . . . . C27 Fe1 C24 C28 37.62(5) no . . . . C24 Fe1 C28 C24 0.00(5) no . . . . C24 Fe1 C28 C27 119.51(8) no . . . . C28 Fe1 C24 C25 -119.68(9) no . . . . C28 Fe1 C24 C28 0.00(5) no . . . . C25 Fe1 C26 C25 0.00(6) no . . . . C25 Fe1 C26 C27 -119.23(8) no . . . . C26 Fe1 C25 C24 119.24(8) no . . . . C26 Fe1 C25 C26 0.00(5) no . . . . C25 Fe1 C27 C26 37.82(5) no . . . . C25 Fe1 C27 C28 -81.45(6) no . . . . C27 Fe1 C25 C24 81.37(6) no . . . . C27 Fe1 C25 C26 -37.87(5) no . . . . C25 Fe1 C28 C24 -37.52(5) no . . . . C25 Fe1 C28 C27 82.00(6) no . . . . C28 Fe1 C25 C24 37.47(5) no . . . . C28 Fe1 C25 C26 -81.76(6) no . . . . C26 Fe1 C27 C26 -0.00(5) no . . . . C26 Fe1 C27 C28 -119.27(9) no . . . . C27 Fe1 C26 C25 119.23(9) no . . . . C27 Fe1 C26 C27 0.00(6) no . . . . C26 Fe1 C28 C24 -81.62(5) no . . . . C26 Fe1 C28 C27 37.89(5) no . . . . C28 Fe1 C26 C25 81.55(6) no . . . . C28 Fe1 C26 C27 -37.68(5) no . . . . C27 Fe1 C28 C24 -119.51(8) no . . . . C27 Fe1 C28 C27 0.00(5) no . . . . C28 Fe1 C27 C26 119.27(9) no . . . . C28 Fe1 C27 C28 0.00(5) no . . . . C5 Fe2 C6 C5 -0.00(5) no . . . . C5 Fe2 C6 C7 -119.03(8) no . . . . C6 Fe2 C5 C4 -122.93(11) no . . . . C6 Fe2 C5 C6 -0.00(5) no . . . . C6 Fe2 C5 C9 119.64(8) no . . . . C5 Fe2 C7 C6 37.70(5) no . . . . C5 Fe2 C7 C8 -81.45(5) no . . . . C7 Fe2 C5 C4 -161.05(10) no . . . . C7 Fe2 C5 C6 -38.12(5) no . . . . C7 Fe2 C5 C9 81.52(5) no . . . . C5 Fe2 C8 C7 81.77(5) no . . . . C5 Fe2 C8 C9 -37.47(5) no . . . . C8 Fe2 C5 C4 154.91(10) no . . . . C8 Fe2 C5 C6 -82.16(6) no . . . . C8 Fe2 C5 C9 37.48(5) no . . . . C5 Fe2 C9 C5 0.00(5) no . . . . C5 Fe2 C9 C8 119.64(9) no . . . . C9 Fe2 C5 C4 117.43(12) no . . . . C9 Fe2 C5 C6 -119.64(9) no . . . . C9 Fe2 C5 C9 0.00(6) no . . . . C5 Fe2 C10 C11 -126.08(5) no . . . . C5 Fe2 C10 C14 114.60(5) no . . . . C10 Fe2 C5 C4 -10.77(11) no . . . . C10 Fe2 C5 C6 112.17(6) no . . . . C10 Fe2 C5 C9 -128.19(6) no . . . . C5 Fe2 C11 C10 75.34(8) no . . . . C5 Fe2 C11 C12 -165.55(5) no . . . . C11 Fe2 C5 C4 -52.80(12) no . . . . C11 Fe2 C5 C6 70.13(8) no . . . . C11 Fe2 C5 C9 -170.23(6) no . . . . C5 Fe2 C13 C12 -173.02(8) no . . . . C5 Fe2 C13 C14 -54.16(14) no . . . . C13 Fe2 C5 C4 70.81(15) no . . . . C13 Fe2 C5 C6 -166.26(10) no . . . . C13 Fe2 C5 C9 -46.62(13) no . . . . C5 Fe2 C14 C10 -84.88(7) no . . . . C5 Fe2 C14 C13 155.59(5) no . . . . C14 Fe2 C5 C4 32.69(11) no . . . . C14 Fe2 C5 C6 155.63(6) no . . . . C14 Fe2 C5 C9 -84.73(7) no . . . . C6 Fe2 C7 C6 -0.00(5) no . . . . C6 Fe2 C7 C8 -119.15(8) no . . . . C7 Fe2 C6 C5 119.03(8) no . . . . C7 Fe2 C6 C7 0.00(5) no . . . . C6 Fe2 C8 C7 38.00(5) no . . . . C6 Fe2 C8 C9 -81.24(5) no . . . . C8 Fe2 C6 C5 81.25(6) no . . . . C8 Fe2 C6 C7 -37.78(5) no . . . . C6 Fe2 C9 C5 -37.47(5) no . . . . C6 Fe2 C9 C8 82.17(6) no . . . . C9 Fe2 C6 C5 37.47(5) no . . . . C9 Fe2 C6 C7 -81.56(5) no . . . . C6 Fe2 C10 C11 -82.30(6) no . . . . C6 Fe2 C10 C14 158.38(5) no . . . . C10 Fe2 C6 C5 -86.89(6) no . . . . C10 Fe2 C6 C7 154.08(5) no . . . . C6 Fe2 C11 C10 115.23(6) no . . . . C6 Fe2 C11 C12 -125.66(6) no . . . . C11 Fe2 C6 C5 -129.35(5) no . . . . C11 Fe2 C6 C7 111.62(6) no . . . . C6 Fe2 C12 C11 73.59(8) no . . . . C6 Fe2 C12 C13 -166.97(5) no . . . . C12 Fe2 C6 C5 -170.34(5) no . . . . C12 Fe2 C6 C7 70.63(7) no . . . . C6 Fe2 C14 C10 -47.08(14) no . . . . C6 Fe2 C14 C13 -166.61(9) no . . . . C14 Fe2 C6 C5 -53.85(13) no . . . . C14 Fe2 C6 C7 -172.88(10) no . . . . C7 Fe2 C8 C7 0.00(5) no . . . . C7 Fe2 C8 C9 -119.24(8) no . . . . C8 Fe2 C7 C6 119.15(8) no . . . . C8 Fe2 C7 C8 0.00(5) no . . . . C7 Fe2 C9 C5 -81.81(6) no . . . . C7 Fe2 C9 C8 37.83(5) no . . . . C9 Fe2 C7 C6 81.50(5) no . . . . C9 Fe2 C7 C8 -37.65(5) no . . . . C7 Fe2 C10 C11 -44.26(12) no . . . . C7 Fe2 C10 C14 -163.58(7) no . . . . C10 Fe2 C7 C6 -54.80(11) no . . . . C10 Fe2 C7 C8 -173.95(8) no . . . . C7 Fe2 C11 C10 158.57(5) no . . . . C7 Fe2 C11 C12 -82.32(7) no . . . . C11 Fe2 C7 C6 -85.44(6) no . . . . C11 Fe2 C7 C8 155.41(5) no . . . . C7 Fe2 C12 C11 113.66(6) no . . . . C7 Fe2 C12 C13 -126.90(6) no . . . . C12 Fe2 C7 C6 -127.63(6) no . . . . C12 Fe2 C7 C8 113.22(6) no . . . . C7 Fe2 C13 C12 70.93(8) no . . . . C7 Fe2 C13 C14 -170.21(5) no . . . . C13 Fe2 C7 C6 -167.26(6) no . . . . C13 Fe2 C7 C8 73.59(7) no . . . . C8 Fe2 C9 C5 -119.64(9) no . . . . C8 Fe2 C9 C8 0.00(6) no . . . . C9 Fe2 C8 C7 119.24(9) no . . . . C9 Fe2 C8 C9 0.00(6) no . . . . C8 Fe2 C11 C10 -167.42(8) no . . . . C8 Fe2 C11 C12 -48.31(13) no . . . . C11 Fe2 C8 C7 -49.61(12) no . . . . C11 Fe2 C8 C9 -168.86(9) no . . . . C8 Fe2 C12 C11 155.99(6) no . . . . C8 Fe2 C12 C13 -84.57(7) no . . . . C12 Fe2 C8 C7 -82.72(7) no . . . . C12 Fe2 C8 C9 158.04(6) no . . . . C8 Fe2 C13 C12 111.87(6) no . . . . C8 Fe2 C13 C14 -129.28(6) no . . . . C13 Fe2 C8 C7 -125.25(6) no . . . . C13 Fe2 C8 C9 115.51(6) no . . . . C8 Fe2 C14 C10 -170.58(5) no . . . . C8 Fe2 C14 C13 69.89(8) no . . . . C14 Fe2 C8 C7 -165.09(5) no . . . . C14 Fe2 C8 C9 75.67(7) no . . . . C9 Fe2 C10 C11 -167.70(5) no . . . . C9 Fe2 C10 C14 72.98(7) no . . . . C10 Fe2 C9 C5 73.48(8) no . . . . C10 Fe2 C9 C8 -166.88(6) no . . . . C9 Fe2 C12 C11 -173.01(9) no . . . . C9 Fe2 C12 C13 -53.57(14) no . . . . C12 Fe2 C9 C5 -164.54(10) no . . . . C12 Fe2 C9 C8 -44.90(14) no . . . . C9 Fe2 C13 C12 154.17(5) no . . . . C9 Fe2 C13 C14 -86.97(7) no . . . . C13 Fe2 C9 C5 158.66(6) no . . . . C13 Fe2 C9 C8 -81.70(7) no . . . . C9 Fe2 C14 C10 -128.45(5) no . . . . C9 Fe2 C14 C13 112.02(6) no . . . . C14 Fe2 C9 C5 114.75(6) no . . . . C14 Fe2 C9 C8 -125.61(6) no . . . . C10 Fe2 C11 C10 -0.00(6) no . . . . C10 Fe2 C11 C12 119.11(10) no . . . . C11 Fe2 C10 C11 -0.00(6) no . . . . C11 Fe2 C10 C14 -119.32(9) no . . . . C10 Fe2 C12 C11 -37.70(6) no . . . . C10 Fe2 C12 C13 81.74(7) no . . . . C12 Fe2 C10 C11 37.87(6) no . . . . C12 Fe2 C10 C14 -81.45(6) no . . . . C10 Fe2 C13 C12 -81.47(7) no . . . . C10 Fe2 C13 C14 37.39(6) no . . . . C13 Fe2 C10 C11 81.65(6) no . . . . C13 Fe2 C10 C14 -37.67(6) no . . . . C10 Fe2 C14 C10 0.00(6) no . . . . C10 Fe2 C14 C13 -119.53(10) no . . . . C14 Fe2 C10 C11 119.32(9) no . . . . C14 Fe2 C10 C14 0.00(6) no . . . . C11 Fe2 C12 C11 -0.00(7) no . . . . C11 Fe2 C12 C13 119.44(11) no . . . . C12 Fe2 C11 C10 -119.11(11) no . . . . C12 Fe2 C11 C12 0.00(7) no . . . . C11 Fe2 C13 C12 -37.69(6) no . . . . C11 Fe2 C13 C14 81.17(7) no . . . . C13 Fe2 C11 C10 -81.61(7) no . . . . C13 Fe2 C11 C12 37.50(6) no . . . . C11 Fe2 C14 C10 37.65(5) no . . . . C11 Fe2 C14 C13 -81.88(6) no . . . . C14 Fe2 C11 C10 -37.56(5) no . . . . C14 Fe2 C11 C12 81.55(7) no . . . . C12 Fe2 C13 C12 0.00(6) no . . . . C12 Fe2 C13 C14 118.85(11) no . . . . C13 Fe2 C12 C11 -119.44(11) no . . . . C13 Fe2 C12 C13 0.00(7) no . . . . C12 Fe2 C14 C10 81.71(7) no . . . . C12 Fe2 C14 C13 -37.82(6) no . . . . C14 Fe2 C12 C11 -81.41(7) no . . . . C14 Fe2 C12 C13 38.03(6) no . . . . C13 Fe2 C14 C10 119.53(11) no . . . . C13 Fe2 C14 C13 0.00(7) no . . . . C14 Fe2 C13 C12 -118.85(11) no . . . . C14 Fe2 C13 C14 -0.00(7) no . . . . C1 O1 C2 C3 -9.09(15) no . . . . C1 O1 C2 C16 172.45(9) no . . . . C15 O2 C16 C2 179.62(11) no . . . . C15 O2 C16 C17 -0.15(18) no . . . . O1 C2 C3 C4 -177.85(9) no . . . . O1 C2 C16 O2 -0.56(14) no . . . . O1 C2 C16 C17 179.23(9) no . . . . C3 C2 C16 O2 -179.12(9) no . . . . C3 C2 C16 C17 0.67(16) no . . . . C16 C2 C3 C4 0.55(16) no . . . . C2 C3 C4 C5 -177.94(9) no . . . . C2 C3 C4 C18 -1.70(16) no . . . . C3 C4 C5 Fe2 -37.98(15) no . . . . C3 C4 C5 C6 -131.18(11) no . . . . C3 C4 C5 C9 52.11(14) no . . . . C3 C4 C18 C17 1.59(14) no . . . . C3 C4 C18 C19 -178.79(9) no . . . . C5 C4 C18 C17 177.61(9) no . . . . C5 C4 C18 C19 -2.76(15) no . . . . C18 C4 C5 Fe2 145.95(9) no . . . . C18 C4 C5 C6 52.74(15) no . . . . C18 C4 C5 C9 -123.97(11) no . . . . Fe2 C5 C6 Fe2 0.0 no . . . . Fe2 C5 C6 C7 59.45(6) no . . . . Fe2 C5 C9 Fe2 0.0 no . . . . Fe2 C5 C9 C8 -58.95(6) no . . . . C4 C5 C6 Fe2 124.70(11) no . . . . C4 C5 C6 C7 -175.85(9) no . . . . C4 C5 C9 Fe2 -124.85(10) no . . . . C4 C5 C9 C8 176.20(9) no . . . . C6 C5 C9 Fe2 57.84(8) no . . . . C6 C5 C9 C8 -1.11(12) no . . . . C9 C5 C6 Fe2 -58.16(8) no . . . . C9 C5 C6 C7 1.29(11) no . . . . Fe2 C6 C7 Fe2 -0.0 no . . . . Fe2 C6 C7 C8 59.47(7) no . . . . C5 C6 C7 Fe2 -60.46(8) no . . . . C5 C6 C7 C8 -0.99(12) no . . . . Fe2 C7 C8 Fe2 0.0 no . . . . Fe2 C7 C8 C9 59.66(7) no . . . . C6 C7 C8 Fe2 -59.36(8) no . . . . C6 C7 C8 C9 0.30(12) no . . . . Fe2 C8 C9 Fe2 0.0 no . . . . Fe2 C8 C9 C5 59.68(7) no . . . . C7 C8 C9 Fe2 -59.18(8) no . . . . C7 C8 C9 C5 0.50(13) no . . . . Fe2 C10 C11 Fe2 -0.0 no . . . . Fe2 C10 C11 C12 -59.49(8) no . . . . Fe2 C10 C14 Fe2 -0.0 no . . . . Fe2 C10 C14 C13 59.03(8) no . . . . C11 C10 C14 Fe2 -58.91(10) no . . . . C11 C10 C14 C13 0.12(14) no . . . . C14 C10 C11 Fe2 59.13(10) no . . . . C14 C10 C11 C12 -0.36(14) no . . . . Fe2 C11 C12 Fe2 -0.0 no . . . . Fe2 C11 C12 C13 -59.37(8) no . . . . C10 C11 C12 Fe2 59.83(10) no . . . . C10 C11 C12 C13 0.46(15) no . . . . Fe2 C12 C13 Fe2 0.0 no . . . . Fe2 C12 C13 C14 -59.62(7) no . . . . C11 C12 C13 Fe2 59.24(10) no . . . . C11 C12 C13 C14 -0.38(15) no . . . . Fe2 C13 C14 Fe2 -0.0 no . . . . Fe2 C13 C14 C10 -59.34(8) no . . . . C12 C13 C14 Fe2 59.51(10) no . . . . C12 C13 C14 C10 0.16(15) no . . . . O2 C16 C17 C18 179.02(10) no . . . . C2 C16 C17 C18 -0.74(16) no . . . . C16 C17 C18 C4 -0.40(15) no . . . . C16 C17 C18 C19 179.95(9) no . . . . C4 C18 C19 Fe1 124.72(10) no . . . . C4 C18 C19 C20 -147.52(9) no . . . . C4 C18 C19 C23 32.48(15) no . . . . C17 C18 C19 Fe1 -55.65(13) no . . . . C17 C18 C19 C20 32.11(14) no . . . . C17 C18 C19 C23 -147.89(9) no . . . . Fe1 C19 C20 Fe1 0.0 no . . . . Fe1 C19 C20 C21 -59.61(6) no . . . . Fe1 C19 C23 Fe1 0.0 no . . . . Fe1 C19 C23 C22 59.30(6) no . . . . C18 C19 C20 Fe1 -121.87(9) no . . . . C18 C19 C20 C21 178.52(8) no . . . . C18 C19 C23 Fe1 122.17(11) no . . . . C18 C19 C23 C22 -178.53(9) no . . . . C20 C19 C23 Fe1 -57.83(7) no . . . . C20 C19 C23 C22 1.47(11) no . . . . C23 C19 C20 Fe1 58.13(7) no . . . . C23 C19 C20 C21 -1.49(11) no . . . . Fe1 C20 C21 Fe1 0.0 no . . . . Fe1 C20 C21 C22 -59.26(6) no . . . . C19 C20 C21 Fe1 60.21(7) no . . . . C19 C20 C21 C22 0.94(11) no . . . . Fe1 C21 C22 Fe1 -0.0 no . . . . Fe1 C21 C22 C23 -59.06(6) no . . . . C20 C21 C22 Fe1 59.04(8) no . . . . C20 C21 C22 C23 -0.02(12) no . . . . Fe1 C22 C23 Fe1 -0.0 no . . . . Fe1 C22 C23 C19 -59.83(6) no . . . . C21 C22 C23 Fe1 58.92(8) no . . . . C21 C22 C23 C19 -0.91(12) no . . . . Fe1 C24 C25 Fe1 0.0 no . . . . Fe1 C24 C25 C26 58.92(6) no . . . . Fe1 C24 C28 Fe1 0.0 no . . . . Fe1 C24 C28 C27 -58.81(7) no . . . . C25 C24 C28 Fe1 58.77(8) no . . . . C25 C24 C28 C27 -0.04(12) no . . . . C28 C24 C25 Fe1 -58.95(8) no . . . . C28 C24 C25 C26 -0.03(12) no . . . . Fe1 C25 C26 Fe1 0.0 no . . . . Fe1 C25 C26 C27 59.50(6) no . . . . C24 C25 C26 Fe1 -59.42(8) no . . . . C24 C25 C26 C27 0.08(12) no . . . . Fe1 C26 C27 Fe1 -0.0 no . . . . Fe1 C26 C27 C28 59.48(6) no . . . . C25 C26 C27 Fe1 -59.58(8) no . . . . C25 C26 C27 C28 -0.11(12) no . . . . Fe1 C27 C28 Fe1 0.0 no . . . . Fe1 C27 C28 C24 59.09(7) no . . . . C26 C27 C28 Fe1 -59.00(8) no . . . . C26 C27 C28 C24 0.09(12) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 O2 2.5817(11) no . . C1 C3 2.8165(18) no . . C2 C18 2.8193(16) no . . C3 C9 3.1278(16) no . . C3 C10 3.5954(17) no . . C3 C17 2.7623(14) no . . C4 C16 2.8164(15) no . . C4 C23 3.2332(16) no . . C5 C19 3.0459(14) no . . C5 C23 3.0947(15) no . . C6 C18 3.3040(14) no . . C6 C19 3.2845(13) no . . C6 C23 3.0285(14) no . . C15 C17 2.8143(18) no . . C17 C20 3.0109(16) no . . O1 O1 3.2832(13) no . 3_566 O1 C1 3.4619(17) no . 3_566 O1 C2 3.4556(14) no . 3_566 O1 C9 3.2694(15) no . 3_556 O2 C10 3.4067(18) no . 3_566 C1 O1 3.4619(17) no . 3_566 C1 C2 3.3749(17) no . 3_566 C1 C4 3.5712(17) no . 3_556 C1 C24 3.5644(17) no . 3_556 C2 O1 3.4556(14) no . 3_566 C2 C1 3.3749(17) no . 3_566 C4 C1 3.5712(17) no . 3_556 C6 C27 3.5104(18) no . 2_555 C7 C27 3.5233(18) no . 2_555 C8 C11 3.5976(17) no . 1_545 C9 O1 3.2694(15) no . 3_556 C10 O2 3.4067(18) no . 3_566 C11 C8 3.5976(17) no . 1_565 C12 C25 3.5787(19) no . 4_555 C20 C22 3.4566(15) no . 2_555 C21 C22 3.5347(16) no . 2_555 C22 C20 3.4566(15) no . 2_545 C22 C21 3.5347(16) no . 2_545 C24 C1 3.5644(17) no . 3_556 C25 C12 3.5787(19) no . 4_454 C27 C6 3.5104(18) no . 2_545 C27 C7 3.5233(18) no . 2_545 Fe1 H17 3.3615 no . . Fe2 H3 3.1952 no . . O1 H3 2.6461 no . . O2 H17 2.6500 no . . C1 H3 2.5081 no . . C2 H1A 2.6418 no . . C2 H1B 2.5859 no . . C2 H1C 3.1935 no . . C2 H17 3.2661 no . . C3 H1A 2.7510 no . . C3 H1B 2.7484 no . . C3 H9 3.0731 no . . C3 H10 3.1979 no . . C4 H6 2.9522 no . . C4 H9 2.8494 no . . C4 H10 3.5971 no . . C4 H23 3.1861 no . . C4 H17 3.2758 no . . C5 H3 2.6029 no . . C5 H7 3.2411 no . . C5 H8 3.2291 no . . C5 H10 3.5177 no . . C5 H23 2.7323 no . . C6 H8 3.2137 no . . C6 H9 3.2021 no . . C6 H11 3.4144 no . . C6 H23 2.7580 no . . C7 H9 3.1978 no . . C7 H12 3.3202 no . . C7 H23 3.2698 no . . C8 H6 3.2109 no . . C8 H13 3.3582 no . . C8 H23 3.5439 no . . C9 H3 2.9157 no . . C9 H6 3.2193 no . . C9 H7 3.2337 no . . C9 H14 3.4757 no . . C9 H23 3.2564 no . . C10 H3 3.0444 no . . C10 H12 3.2262 no . . C10 H13 3.2170 no . . C11 H6 3.4065 no . . C11 H13 3.2121 no . . C11 H14 3.2268 no . . C12 H7 3.3284 no . . C12 H10 3.1815 no . . C12 H14 3.2304 no . . C13 H8 3.3724 no . . C13 H10 3.1732 no . . C13 H11 3.2331 no . . C14 H3 3.0388 no . . C14 H9 3.5128 no . . C14 H11 3.2005 no . . C14 H12 3.2235 no . . C15 H17 2.5059 no . . C16 H3 3.2665 no . . C16 H15A 2.6207 no . . C16 H15B 2.5981 no . . C16 H15C 3.1915 no . . C17 H20 2.8437 no . . C17 H15A 2.7663 no . . C17 H15B 2.7249 no . . C17 H24 3.1614 no . . C18 H20 2.8277 no . . C18 H3 3.2768 no . . C18 H6 3.3482 no . . C18 H23 2.9537 no . . C18 H24 3.4067 no . . C19 H21 3.2456 no . . C19 H22 3.2390 no . . C19 H6 3.1414 no . . C19 H17 2.5952 no . . C19 H24 3.4410 no . . C20 H22 3.2231 no . . C20 H23 3.2341 no . . C20 H17 2.6942 no . . C20 H25 3.3990 no . . C21 H23 3.2286 no . . C21 H26 3.3033 no . . C22 H20 3.2022 no . . C22 H27 3.3498 no . . C23 H20 3.1972 no . . C23 H21 3.2376 no . . C23 H6 3.0228 no . . C23 H28 3.4569 no . . C24 H17 3.3296 no . . C24 H26 3.2250 no . . C24 H27 3.2036 no . . C25 H20 3.3720 no . . C25 H17 3.3864 no . . C25 H27 3.2218 no . . C25 H28 3.2312 no . . C26 H21 3.3516 no . . C26 H24 3.2385 no . . C26 H28 3.2333 no . . C27 H22 3.3610 no . . C27 H24 3.2464 no . . C27 H25 3.2191 no . . C28 H23 3.4057 no . . C28 H25 3.2202 no . . C28 H26 3.2382 no . . H1A H3 2.2632 no . . H1A H10 3.3185 no . . H1A H14 3.2379 no . . H1B H3 2.3319 no . . H1C H3 3.4793 no . . H20 H21 2.5335 no . . H20 H17 2.3349 no . . H20 H25 3.2259 no . . H3 H9 2.7626 no . . H3 H10 2.7469 no . . H3 H14 2.7096 no . . H21 H22 2.5600 no . . H21 H26 3.1364 no . . H22 H23 2.5374 no . . H22 H27 3.1803 no . . H6 H7 2.5160 no . . H6 H11 3.2669 no . . H6 H23 3.0288 no . . H7 H8 2.5385 no . . H7 H12 3.1275 no . . H8 H9 2.5284 no . . H8 H13 3.1890 no . . H9 H14 3.3750 no . . H10 H11 2.4848 no . . H10 H14 2.4902 no . . H11 H12 2.5933 no . . H12 H13 2.5374 no . . H13 H14 2.5526 no . . H15A H17 2.3117 no . . H15A H24 3.5582 no . . H15B H17 2.2731 no . . H15C H17 3.4766 no . . H23 H28 3.2723 no . . H17 H24 2.9497 no . . H17 H25 3.1194 no . . H24 H25 2.5405 no . . H24 H28 2.5598 no . . H25 H26 2.5175 no . . H26 H27 2.5892 no . . H27 H28 2.5183 no . . Fe1 H6 3.5102 no . 2_545 O1 H1A 2.8184 no . 3_566 O1 H9 2.5216 no . 3_556 O1 H10 2.8977 no . 3_566 O2 H1A 2.9414 no . 3_566 O2 H9 2.7948 no . 3_556 O2 H10 2.8757 no . 3_566 C1 H9 3.2346 no . 3_556 C1 H24 2.9863 no . 3_556 C1 H28 3.1138 no . 3_556 C2 H1A 2.8147 no . 3_566 C2 H1B 3.3046 no . 3_556 C2 H1C 3.4201 no . 3_566 C2 H9 3.1146 no . 3_556 C3 H1A 3.5948 no . 3_566 C3 H1B 3.0359 no . 3_556 C4 H1B 2.8420 no . 3_556 C5 H1B 3.5309 no . 3_556 C6 H22 3.3075 no . 2_555 C6 H26 3.3189 no . 2_555 C6 H27 2.9127 no . 2_555 C7 H7 3.2278 no . 3_656 C7 H12 3.2117 no . 3_656 C7 H26 3.1206 no . 2_555 C7 H27 2.9642 no . 2_555 C8 H7 3.5884 no . 3_656 C8 H11 3.0042 no . 1_545 C8 H26 3.2052 no . 4_545 C9 H1C 3.5676 no . 3_556 C9 H10 3.5344 no . 1_545 C10 H8 3.3687 no . 1_565 C10 H15C 3.4369 no . 3_566 C10 H25 3.0510 no . 4_555 C11 H8 2.9399 no . 1_565 C11 H25 2.9470 no . 4_555 C11 H26 3.3127 no . 4_555 C12 H20 3.1400 no . 4_555 C12 H7 3.3482 no . 3_656 C12 H25 2.9157 no . 4_555 C12 H26 3.5189 no . 4_555 C13 H20 3.1597 no . 4_555 C13 H15B 3.2945 no . 4_555 C13 H17 3.5344 no . 4_555 C13 H25 3.0113 no . 4_555 C14 H15A 3.5857 no . 4_555 C14 H15B 3.5672 no . 4_555 C14 H15C 3.3343 no . 3_566 C14 H25 3.0883 no . 4_555 C15 H13 3.5573 no . 4_454 C15 H14 3.5493 no . 4_454 C15 H25 3.4740 no . 2_455 C16 H1A 2.8772 no . 3_566 C16 H1B 3.3649 no . 3_556 C16 H1C 3.5257 no . 3_566 C16 H9 3.2450 no . 3_556 C16 H28 3.4764 no . 1_565 C17 H1B 3.1508 no . 3_556 C17 H28 3.0015 no . 1_565 C18 H1B 2.8893 no . 3_556 C18 H22 3.5425 no . 2_555 C18 H28 3.2995 no . 1_565 C19 H22 2.8188 no . 2_555 C20 H22 2.6438 no . 2_555 C20 H12 3.4078 no . 4_454 C20 H27 3.1432 no . 1_565 C20 H28 3.4407 no . 1_565 C21 H22 2.9067 no . 2_555 C21 H6 3.1298 no . 2_545 C21 H12 3.5123 no . 4_454 C21 H23 3.1601 no . 2_555 C22 H22 3.2224 no . 2_555 C22 H6 2.9548 no . 2_545 C22 H27 3.1212 no . 2_555 C23 H21 3.5834 no . 2_545 C23 H22 3.1831 no . 2_555 C23 H27 3.2066 no . 2_555 C24 H1A 3.4861 no . 3_556 C24 H1B 3.3610 no . 3_556 C24 H1C 3.2595 no . 3_556 C24 H13 3.3837 no . 4_444 C24 H15B 3.2979 no . 1_545 C24 H15C 3.3462 no . 2_445 C25 H8 3.2140 no . 4_444 C25 H13 3.3417 no . 4_444 C25 H15C 3.0450 no . 2_445 C26 H6 3.1949 no . 2_545 C26 H7 2.9655 no . 2_545 C26 H8 2.7859 no . 4_444 C26 H13 3.0606 no . 4_444 C27 H20 2.9362 no . 1_545 C27 H6 3.0169 no . 2_545 C27 H7 3.0582 no . 2_545 C27 H13 2.9229 no . 4_444 C28 H1C 2.9807 no . 3_556 C28 H20 3.1024 no . 1_545 C28 H13 3.1364 no . 4_444 C28 H15B 3.3767 no . 1_545 C28 H17 3.4774 no . 1_545 H1A O1 2.8184 no . 3_566 H1A O2 2.9414 no . 3_566 H1A C2 2.8147 no . 3_566 H1A C3 3.5948 no . 3_566 H1A C16 2.8772 no . 3_566 H1A C24 3.4861 no . 3_556 H1A H24 2.8538 no . 3_556 H1A H28 3.1374 no . 3_556 H1B C2 3.3046 no . 3_556 H1B C3 3.0359 no . 3_556 H1B C4 2.8420 no . 3_556 H1B C5 3.5309 no . 3_556 H1B C16 3.3649 no . 3_556 H1B C17 3.1508 no . 3_556 H1B C18 2.8893 no . 3_556 H1B C24 3.3610 no . 3_556 H1B H3 3.5263 no . 3_556 H1B H9 3.2347 no . 3_556 H1B H24 2.6609 no . 3_556 H1B H28 3.4538 no . 3_556 H1C C2 3.4201 no . 3_566 H1C C9 3.5676 no . 3_556 H1C C16 3.5257 no . 3_566 H1C C24 3.2595 no . 3_556 H1C C28 2.9807 no . 3_556 H1C H9 3.2756 no . 3_556 H1C H10 3.5035 no . 3_566 H1C H23 3.1080 no . 3_556 H1C H24 2.9394 no . 3_556 H1C H28 2.3590 no . 3_556 H20 C12 3.1400 no . 4_454 H20 C13 3.1597 no . 4_454 H20 C27 2.9362 no . 1_565 H20 C28 3.1024 no . 1_565 H20 H22 2.9835 no . 2_555 H20 H12 2.8629 no . 4_454 H20 H13 2.9090 no . 4_454 H20 H27 2.5626 no . 1_565 H20 H28 2.9005 no . 1_565 H3 H1B 3.5263 no . 3_556 H21 C23 3.5834 no . 2_555 H21 H22 3.3829 no . 2_555 H21 H6 2.8475 no . 2_545 H21 H11 3.0192 no . 2_545 H21 H12 3.0428 no . 4_454 H21 H23 2.8802 no . 2_555 H22 C6 3.3075 no . 2_545 H22 C18 3.5425 no . 2_545 H22 C19 2.8188 no . 2_545 H22 C20 2.6438 no . 2_545 H22 C21 2.9067 no . 2_545 H22 C22 3.2224 no . 2_545 H22 C23 3.1831 no . 2_545 H22 H20 2.9835 no . 2_545 H22 H21 3.3829 no . 2_545 H22 H6 2.4653 no . 2_545 H22 H27 3.0286 no . 2_555 H22 H28 3.3621 no . 2_555 H6 Fe1 3.5102 no . 2_555 H6 C21 3.1298 no . 2_555 H6 C22 2.9548 no . 2_555 H6 C26 3.1949 no . 2_555 H6 C27 3.0169 no . 2_555 H6 H21 2.8475 no . 2_555 H6 H22 2.4653 no . 2_555 H6 H26 2.9018 no . 2_555 H6 H27 2.5591 no . 2_555 H7 C7 3.2278 no . 3_656 H7 C8 3.5884 no . 3_656 H7 C12 3.3482 no . 3_656 H7 C26 2.9655 no . 2_555 H7 C27 3.0582 no . 2_555 H7 H7 2.5607 no . 3_656 H7 H8 3.2924 no . 3_656 H7 H12 2.6031 no . 3_656 H7 H26 2.4790 no . 2_555 H7 H27 2.6845 no . 2_555 H8 C10 3.3687 no . 1_545 H8 C11 2.9399 no . 1_545 H8 C25 3.2140 no . 4_545 H8 C26 2.7859 no . 4_545 H8 H7 3.2924 no . 3_656 H8 H10 3.3314 no . 1_545 H8 H11 2.4510 no . 1_545 H8 H12 3.5665 no . 3_656 H8 H25 3.1727 no . 4_545 H8 H26 2.3610 no . 4_545 H9 O1 2.5216 no . 3_556 H9 O2 2.7948 no . 3_556 H9 C1 3.2346 no . 3_556 H9 C2 3.1146 no . 3_556 H9 C16 3.2450 no . 3_556 H9 H1B 3.2347 no . 3_556 H9 H1C 3.2756 no . 3_556 H9 H10 3.0663 no . 1_545 H10 O1 2.8977 no . 3_566 H10 O2 2.8757 no . 3_566 H10 C9 3.5344 no . 1_565 H10 H1C 3.5035 no . 3_566 H10 H8 3.3314 no . 1_565 H10 H9 3.0663 no . 1_565 H10 H15C 3.4123 no . 3_566 H10 H25 3.5420 no . 4_555 H11 C8 3.0042 no . 1_565 H11 H21 3.0192 no . 2_555 H11 H8 2.4510 no . 1_565 H11 H12 3.3798 no . 3_666 H11 H25 3.4149 no . 4_555 H11 H26 3.5319 no . 2_555 H11 H26 3.1119 no . 4_555 H12 C7 3.2117 no . 3_656 H12 C20 3.4078 no . 4_555 H12 C21 3.5123 no . 4_555 H12 H20 2.8629 no . 4_555 H12 H21 3.0428 no . 4_555 H12 H7 2.6031 no . 3_656 H12 H8 3.5665 no . 3_656 H12 H11 3.3798 no . 3_666 H12 H25 3.4057 no . 4_555 H12 H26 3.5083 no . 4_555 H12 H27 3.3438 no . 4_545 H13 C15 3.5573 no . 4_555 H13 C24 3.3837 no . 4_545 H13 C25 3.3417 no . 4_545 H13 C26 3.0606 no . 4_545 H13 C27 2.9229 no . 4_545 H13 C28 3.1364 no . 4_545 H13 H20 2.9090 no . 4_555 H13 H15A 3.5636 no . 4_555 H13 H15B 2.7413 no . 4_555 H13 H17 3.1954 no . 4_555 H13 H25 3.5458 no . 4_555 H13 H26 3.5185 no . 4_545 H13 H27 3.2710 no . 4_545 H14 C15 3.5493 no . 4_555 H14 H15A 3.2519 no . 4_555 H14 H15B 3.2857 no . 4_555 H14 H15C 3.2827 no . 3_566 H14 H15C 3.5299 no . 4_555 H14 H24 3.2858 no . 3_556 H15A C14 3.5857 no . 4_454 H15A H13 3.5636 no . 4_454 H15A H14 3.2519 no . 4_454 H15A H15B 3.3089 no . 2_445 H15A H15C 3.0377 no . 2_445 H15B C13 3.2945 no . 4_454 H15B C14 3.5672 no . 4_454 H15B C24 3.2979 no . 1_565 H15B C28 3.3767 no . 1_565 H15B H13 2.7413 no . 4_454 H15B H14 3.2857 no . 4_454 H15B H15A 3.3089 no . 2_455 H15B H24 3.2790 no . 1_565 H15B H28 3.3541 no . 1_565 H15C C10 3.4369 no . 3_566 H15C C14 3.3343 no . 3_566 H15C C24 3.3462 no . 2_455 H15C C25 3.0450 no . 2_455 H15C H10 3.4123 no . 3_566 H15C H14 3.2827 no . 3_566 H15C H14 3.5299 no . 4_454 H15C H15A 3.0377 no . 2_455 H15C H24 3.1544 no . 2_455 H15C H25 2.5398 no . 2_455 H23 C21 3.1601 no . 2_545 H23 H1C 3.1080 no . 3_556 H23 H21 2.8802 no . 2_545 H23 H27 3.2091 no . 2_555 H17 C13 3.5344 no . 4_454 H17 C28 3.4774 no . 1_565 H17 H13 3.1954 no . 4_454 H17 H28 3.0270 no . 1_565 H24 C1 2.9863 no . 3_556 H24 H1A 2.8538 no . 3_556 H24 H1B 2.6609 no . 3_556 H24 H1C 2.9394 no . 3_556 H24 H14 3.2858 no . 3_556 H24 H15B 3.2790 no . 1_545 H24 H15C 3.1544 no . 2_445 H25 C10 3.0510 no . 4_454 H25 C11 2.9470 no . 4_454 H25 C12 2.9157 no . 4_454 H25 C13 3.0113 no . 4_454 H25 C14 3.0883 no . 4_454 H25 C15 3.4740 no . 2_445 H25 H8 3.1727 no . 4_444 H25 H10 3.5420 no . 4_454 H25 H11 3.4149 no . 4_454 H25 H12 3.4057 no . 4_454 H25 H13 3.5458 no . 4_454 H25 H15C 2.5398 no . 2_445 H26 C6 3.3189 no . 2_545 H26 C7 3.1206 no . 2_545 H26 C8 3.2052 no . 4_444 H26 C11 3.3127 no . 4_454 H26 C12 3.5189 no . 4_454 H26 H6 2.9018 no . 2_545 H26 H7 2.4790 no . 2_545 H26 H8 2.3610 no . 4_444 H26 H11 3.5319 no . 2_545 H26 H11 3.1119 no . 4_454 H26 H12 3.5083 no . 4_454 H26 H13 3.5185 no . 4_444 H27 C6 2.9127 no . 2_545 H27 C7 2.9642 no . 2_545 H27 C20 3.1432 no . 1_545 H27 C22 3.1212 no . 2_545 H27 C23 3.2066 no . 2_545 H27 H20 2.5626 no . 1_545 H27 H22 3.0286 no . 2_545 H27 H6 2.5591 no . 2_545 H27 H7 2.6845 no . 2_545 H27 H12 3.3438 no . 4_444 H27 H13 3.2710 no . 4_444 H27 H23 3.2091 no . 2_545 H28 C1 3.1138 no . 3_556 H28 C16 3.4764 no . 1_545 H28 C17 3.0015 no . 1_545 H28 C18 3.2995 no . 1_545 H28 C20 3.4407 no . 1_545 H28 H1A 3.1374 no . 3_556 H28 H1B 3.4538 no . 3_556 H28 H1C 2.3590 no . 3_556 H28 H20 2.9005 no . 1_545 H28 H22 3.3621 no . 2_545 H28 H15B 3.3541 no . 1_545 H28 H17 3.0270 no . 1_545 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 955166'