# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Kuan-Jiuh Lin' _publ_contact_author_address ; Chemistry National Chung-Hsing University Chemistry National Chung-Hsing University Taichung 402 TAIWAN ; _publ_contact_author_email KJLIN@DRAGON.NCHU.EDU.TW _publ_section_title ; A Coordination pi-pi Framework Exhibiting Spontaneous Magnetization ; loop_ _publ_author_name 'Kuan-Jiuh Lin' 'Lu-Lin Li' 'Hung-Duen Yang' # Attachment 'B515681E-CIF.CIF' data_kj170m _database_code_depnum_ccdc_archive 'CCDC 256613' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H16 Fe2 N4 O8' _chemical_formula_weight 648.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.2288(8) _cell_length_b 13.5778(12) _cell_length_c 10.2001(9) _cell_angle_alpha 90.00 _cell_angle_beta 94.310(2) _cell_angle_gamma 90.00 _cell_volume 1274.53(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.502 _cell_measurement_theta_max 22.8705 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.125 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.689 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656 _exptl_absorpt_coefficient_mu 1.201 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max 0.491515 _exptl_absorpt_process_details 0.405351 _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 8155 _diffrn_reflns_av_R_equivalents 0.0653 _diffrn_reflns_av_sigmaI/netI 0.1354 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 27.55 _reflns_number_total 5235 _reflns_number_gt 2737 _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^)+(0.0611P)^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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.05(4) _refine_ls_number_reflns 5235 _refine_ls_number_parameters 379 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1367 _refine_ls_R_factor_gt 0.0637 _refine_ls_wR_factor_ref 0.1564 _refine_ls_wR_factor_gt 0.1275 _refine_ls_goodness_of_fit_ref 0.964 _refine_ls_restrained_S_all 0.964 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.13560(12) 0.96779(9) 0.39790(11) 0.0362(3) Uani 1 1 d . . . Fe2 Fe 0.61045(12) 0.98127(9) 0.10076(11) 0.0355(3) Uani 1 1 d . . . O1 O 0.2314(8) 1.0586(5) 0.2528(7) 0.051(2) Uani 1 1 d . . . O2 O 0.3208(6) 0.8871(4) 0.3582(6) 0.0375(14) Uani 1 1 d . . . O3 O 0.4978(7) 0.8827(5) 0.2224(7) 0.0418(17) Uani 1 1 d . . . O4 O 0.4204(7) 1.0624(4) 0.1313(6) 0.0407(15) Uani 1 1 d . . . O5 O 0.8015(6) 0.8947(4) 0.1293(6) 0.0394(15) Uani 1 1 d . . . O6 O -0.0574(6) 1.0524(4) 0.3767(6) 0.0397(15) Uani 1 1 d . . . O7 O 0.7283(8) 1.0579(5) 0.2581(7) 0.0457(18) Uani 1 1 d . . . O8 O 0.0051(7) 0.8825(5) 0.2602(7) 0.0421(17) Uani 1 1 d . . . N1 N 0.0621(9) 0.8919(6) 0.5695(8) 0.041(2) Uani 1 1 d . . . N2 N 0.2246(8) 1.0548(5) 0.5593(7) 0.0375(18) Uani 1 1 d . . . N3 N 0.7014(8) 1.0762(5) -0.0442(7) 0.0368(18) Uani 1 1 d . . . N4 N 0.5436(9) 0.9115(6) -0.0853(8) 0.043(2) Uani 1 1 d . . . C1 C 0.3123(11) 1.1323(7) 0.5575(10) 0.050(3) Uani 1 1 d . . . H1 H 0.3473 1.1501 0.4777 0.060 Uiso 1 1 calc . . . C2 C 0.3548(13) 1.1885(7) 0.6677(12) 0.064(3) Uani 1 1 d . . . H2 H 0.4199 1.2403 0.6619 0.077 Uiso 1 1 calc . . . C3 C 0.2990(14) 1.1662(9) 0.7860(13) 0.063(3) Uani 1 1 d . . . H3 H 0.3194 1.2056 0.8596 0.076 Uiso 1 1 calc . . . C4 C 0.2123(12) 1.0840(7) 0.7922(10) 0.051(3) Uani 1 1 d . . . C5 C 0.1559(14) 1.0544(10) 0.9109(11) 0.066(3) Uani 1 1 d . . . H5 H 0.1788 1.0906 0.9871 0.079 Uiso 1 1 calc . . . C6 C 0.0690(13) 0.9740(13) 0.9161(9) 0.072(3) Uani 1 1 d . . . H6 H 0.0332 0.9562 0.9956 0.086 Uiso 1 1 calc . . . C7 C 0.0323(12) 0.9175(8) 0.8040(11) 0.055(3) Uani 1 1 d . . . C8 C -0.0519(12) 0.8307(10) 0.8014(12) 0.067(3) Uani 1 1 d . . . H8 H -0.0897 0.8096 0.8786 0.080 Uiso 1 1 calc . . . C9 C -0.0788(14) 0.7785(9) 0.6935(16) 0.075(4) Uani 1 1 d . . . H9 H -0.1367 0.7225 0.6935 0.090 Uiso 1 1 calc . . . C10 C -0.0168(10) 0.8103(7) 0.5768(10) 0.055(3) Uani 1 1 d . . . H10 H -0.0324 0.7719 0.5016 0.066 Uiso 1 1 calc . . . C11 C 0.0860(9) 0.9426(7) 0.6833(8) 0.038(2) Uani 1 1 d . . . C12 C 0.1768(10) 1.0310(7) 0.6785(9) 0.038(2) Uani 1 1 d . . . C13 C 0.7824(12) 1.1558(7) -0.0201(9) 0.048(3) Uani 1 1 d . . . H13 H 0.8010 1.1765 0.0664 0.057 Uiso 1 1 calc . . . C14 C 0.8406(11) 1.2095(7) -0.1206(11) 0.055(3) Uani 1 1 d . . . H14 H 0.8982 1.2645 -0.1007 0.066 Uiso 1 1 calc . . . C15 C 0.8126(13) 1.1811(8) -0.2468(13) 0.054(3) Uani 1 1 d . . . H15 H 0.8468 1.2184 -0.3145 0.064 Uiso 1 1 calc . . . C16 C 0.7312(10) 1.0944(7) -0.2761(9) 0.043(2) Uani 1 1 d . . . C17 C 0.7005(12) 1.0582(9) -0.4043(10) 0.055(3) Uani 1 1 d . . . H17 H 0.7373 1.0909 -0.4747 0.066 Uiso 1 1 calc . . . C18 C 0.6185(9) 0.9767(11) -0.4271(8) 0.053(2) Uani 1 1 d . . . H18 H 0.5987 0.9549 -0.5130 0.063 Uiso 1 1 calc . . . C19 C 0.5607(10) 0.9226(7) -0.3200(9) 0.042(2) Uani 1 1 d . . . C20 C 0.4766(11) 0.8379(8) -0.3392(10) 0.057(3) Uani 1 1 d . . . H20 H 0.4524 0.8140 -0.4235 0.068 Uiso 1 1 calc . . . C21 C 0.4301(13) 0.7904(9) -0.2311(12) 0.060(3) Uani 1 1 d . . . H21 H 0.3747 0.7333 -0.2409 0.072 Uiso 1 1 calc . . . C22 C 0.4668(11) 0.8286(8) -0.1086(10) 0.053(3) Uani 1 1 d . . . H22 H 0.4362 0.7945 -0.0365 0.063 Uiso 1 1 calc . . . C23 C 0.5895(8) 0.9583(7) -0.1926(8) 0.035(2) Uani 1 1 d . . . C24 C 0.6752(10) 1.0451(7) -0.1680(9) 0.037(2) Uani 1 1 d . . . C25 C 0.3902(11) 0.9203(7) 0.2690(9) 0.039(3) Uani 1 1 d . . . C26 C 0.3455(11) 1.0242(6) 0.2129(10) 0.035(2) Uani 1 1 d . . . C27 C 0.8475(11) 1.0202(6) 0.2913(9) 0.032(2) Uani 1 1 d . . . C28 C 0.8875(10) 0.9236(7) 0.2212(10) 0.036(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0351(7) 0.0388(7) 0.0354(7) -0.0056(7) 0.0081(5) -0.0020(7) Fe2 0.0353(7) 0.0386(7) 0.0337(7) 0.0027(7) 0.0092(5) 0.0003(7) O1 0.054(5) 0.046(4) 0.058(5) 0.010(4) 0.031(4) 0.007(4) O2 0.032(3) 0.045(4) 0.037(4) 0.007(3) 0.009(3) 0.000(3) O3 0.035(4) 0.044(4) 0.048(4) 0.018(3) 0.017(3) 0.009(3) O4 0.038(4) 0.039(4) 0.046(4) 0.015(3) 0.010(3) 0.007(3) O5 0.045(4) 0.037(4) 0.036(4) -0.004(3) 0.004(3) -0.003(3) O6 0.029(3) 0.045(4) 0.045(4) -0.019(3) 0.004(3) 0.001(3) O7 0.043(4) 0.039(4) 0.055(4) -0.008(4) 0.007(3) 0.010(3) O8 0.029(4) 0.045(4) 0.051(4) -0.011(3) -0.005(3) 0.010(3) N1 0.050(5) 0.034(4) 0.041(5) 0.000(4) 0.009(4) -0.008(4) N2 0.040(5) 0.032(4) 0.040(5) -0.006(3) 0.002(3) -0.005(4) N3 0.040(5) 0.026(4) 0.046(5) 0.005(3) 0.020(4) -0.002(3) N4 0.049(5) 0.039(5) 0.041(5) 0.003(4) 0.007(4) -0.007(4) C1 0.055(7) 0.041(6) 0.054(6) -0.009(5) 0.004(5) -0.020(5) C2 0.067(8) 0.043(6) 0.079(9) -0.015(6) -0.013(6) -0.019(5) C3 0.062(8) 0.065(8) 0.061(8) -0.023(6) -0.006(6) 0.014(6) C4 0.073(7) 0.039(6) 0.039(6) -0.017(5) -0.013(5) 0.014(5) C5 0.075(9) 0.081(9) 0.041(7) -0.008(7) -0.001(6) 0.030(7) C6 0.094(8) 0.102(9) 0.021(5) 0.013(8) 0.014(5) 0.039(10) C7 0.059(7) 0.054(6) 0.052(7) 0.019(6) 0.011(5) 0.007(5) C8 0.061(8) 0.076(9) 0.067(8) 0.018(7) 0.036(6) 0.009(6) C9 0.065(9) 0.056(8) 0.108(12) 0.016(8) 0.035(8) -0.017(6) C10 0.038(6) 0.052(6) 0.074(8) -0.010(6) 0.011(5) -0.009(5) C11 0.039(5) 0.047(6) 0.028(5) 0.001(4) 0.006(4) 0.006(4) C12 0.041(6) 0.046(6) 0.028(5) -0.007(4) 0.003(4) 0.011(4) C13 0.068(7) 0.037(5) 0.040(6) -0.001(4) 0.013(5) -0.009(5) C14 0.050(6) 0.054(6) 0.062(8) -0.002(5) 0.016(5) -0.009(5) C15 0.049(7) 0.044(6) 0.068(8) 0.009(5) 0.008(6) 0.000(5) C16 0.040(6) 0.049(6) 0.042(6) 0.009(5) 0.022(4) -0.004(4) C17 0.066(8) 0.067(7) 0.034(6) 0.003(5) 0.017(5) -0.004(6) C18 0.053(5) 0.069(7) 0.036(5) -0.009(6) 0.006(4) -0.005(7) C19 0.037(5) 0.050(6) 0.039(6) -0.008(5) 0.008(4) -0.004(4) C20 0.060(7) 0.061(7) 0.050(7) -0.010(5) 0.010(5) -0.011(6) C21 0.061(7) 0.062(8) 0.058(8) -0.011(6) 0.017(6) -0.019(6) C22 0.049(6) 0.060(7) 0.050(7) 0.010(5) 0.009(5) -0.009(5) C23 0.034(5) 0.039(6) 0.033(5) 0.001(4) 0.008(3) 0.005(4) C24 0.046(6) 0.035(5) 0.032(5) 0.004(4) 0.013(4) 0.003(4) C25 0.048(7) 0.040(5) 0.031(6) 0.001(4) 0.007(5) -0.001(4) C26 0.039(6) 0.033(5) 0.035(5) -0.006(4) 0.012(5) 0.000(4) C27 0.035(5) 0.026(4) 0.035(5) 0.003(4) 0.012(4) -0.008(4) C28 0.031(5) 0.042(5) 0.037(6) -0.007(4) 0.010(4) -0.001(4) _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 O2 2.095(6) . ? Fe1 O6 2.117(6) . ? Fe1 O8 2.124(7) . ? Fe1 N2 2.140(7) . ? Fe1 O1 2.165(7) . ? Fe1 N1 2.183(8) . ? Fe2 O4 2.114(6) . ? Fe2 O5 2.121(6) . ? Fe2 O7 2.139(7) . ? Fe2 O3 2.146(6) . ? Fe2 N4 2.168(8) . ? Fe2 N3 2.177(7) . ? O1 C26 1.248(11) . ? O2 C25 1.236(10) . ? O3 C25 1.243(10) . ? O4 C26 1.236(10) . ? O5 C28 1.246(11) . ? O6 C27 1.267(11) 1_455 ? O7 C27 1.238(11) . ? O8 C28 1.257(11) 1_455 ? N1 C10 1.331(12) . ? N1 C11 1.353(11) . ? N2 C1 1.329(11) . ? N2 C12 1.363(11) . ? N3 C13 1.326(11) . ? N3 C24 1.336(11) . ? N4 C22 1.342(13) . ? N4 C23 1.360(10) . ? C1 C2 1.391(14) . ? C2 C3 1.380(17) . ? C3 C4 1.377(15) . ? C4 C12 1.383(12) . ? C4 C5 1.412(16) . ? C5 C6 1.358(19) . ? C6 C7 1.397(16) . ? C7 C11 1.403(13) . ? C7 C8 1.411(16) . ? C8 C9 1.316(16) . ? C9 C10 1.426(15) . ? C11 C12 1.466(12) . ? C13 C14 1.399(13) . ? C14 C15 1.350(15) . ? C15 C16 1.416(13) . ? C16 C17 1.406(13) . ? C16 C24 1.420(11) . ? C17 C18 1.351(16) . ? C18 C19 1.451(14) . ? C19 C20 1.393(13) . ? C19 C23 1.394(12) . ? C20 C21 1.373(14) . ? C21 C22 1.372(14) . ? C23 C24 1.431(12) . ? C25 C26 1.566(10) . ? C27 O6 1.267(10) 1_655 ? C27 C28 1.552(10) . ? C28 O8 1.257(11) 1_655 ? 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 O2 Fe1 O6 163.0(2) . . ? O2 Fe1 O8 91.0(2) . . ? O6 Fe1 O8 78.3(2) . . ? O2 Fe1 N2 99.5(3) . . ? O6 Fe1 N2 92.9(3) . . ? O8 Fe1 N2 167.4(3) . . ? O2 Fe1 O1 77.6(2) . . ? O6 Fe1 O1 90.3(3) . . ? O8 Fe1 O1 95.7(3) . . ? N2 Fe1 O1 93.4(3) . . ? O2 Fe1 N1 102.4(3) . . ? O6 Fe1 N1 91.6(3) . . ? O8 Fe1 N1 94.5(3) . . ? N2 Fe1 N1 76.6(3) . . ? O1 Fe1 N1 169.9(3) . . ? O4 Fe2 O5 163.5(2) . . ? O4 Fe2 O7 90.9(3) . . ? O5 Fe2 O7 78.2(2) . . ? O4 Fe2 O3 78.3(2) . . ? O5 Fe2 O3 90.5(2) . . ? O7 Fe2 O3 96.4(3) . . ? O4 Fe2 N4 99.9(3) . . ? O5 Fe2 N4 93.3(3) . . ? O7 Fe2 N4 164.5(3) . . ? O3 Fe2 N4 96.6(3) . . ? O4 Fe2 N3 99.1(2) . . ? O5 Fe2 N3 93.6(3) . . ? O7 Fe2 N3 91.2(3) . . ? O3 Fe2 N3 172.0(3) . . ? N4 Fe2 N3 76.3(3) . . ? C26 O1 Fe1 114.1(6) . . ? C25 O2 Fe1 115.3(6) . . ? C25 O3 Fe2 113.6(6) . . ? C26 O4 Fe2 113.1(6) . . ? C28 O5 Fe2 113.9(6) . . ? C27 O6 Fe1 114.6(6) 1_455 . ? C27 O7 Fe2 113.3(6) . . ? C28 O8 Fe1 113.6(6) 1_455 . ? C10 N1 C11 115.5(8) . . ? C10 N1 Fe1 130.0(7) . . ? C11 N1 Fe1 114.0(6) . . ? C1 N2 C12 116.1(8) . . ? C1 N2 Fe1 128.7(6) . . ? C12 N2 Fe1 115.1(6) . . ? C13 N3 C24 119.5(8) . . ? C13 N3 Fe2 126.6(7) . . ? C24 N3 Fe2 113.8(6) . . ? C22 N4 C23 116.2(8) . . ? C22 N4 Fe2 129.3(7) . . ? C23 N4 Fe2 114.5(6) . . ? N2 C1 C2 123.9(9) . . ? C3 C2 C1 119.0(10) . . ? C4 C3 C2 118.3(10) . . ? C3 C4 C12 119.0(10) . . ? C3 C4 C5 121.5(10) . . ? C12 C4 C5 119.5(11) . . ? C6 C5 C4 121.3(11) . . ? C5 C6 C7 121.1(9) . . ? C6 C7 C11 120.4(10) . . ? C6 C7 C8 125.0(11) . . ? C11 C7 C8 114.6(10) . . ? C9 C8 C7 122.3(10) . . ? C8 C9 C10 118.2(10) . . ? N1 C10 C9 123.6(10) . . ? N1 C11 C7 125.7(9) . . ? N1 C11 C12 116.4(7) . . ? C7 C11 C12 117.9(9) . . ? N2 C12 C4 123.5(9) . . ? N2 C12 C11 116.6(8) . . ? C4 C12 C11 119.8(9) . . ? N3 C13 C14 122.1(9) . . ? C15 C14 C13 119.6(9) . . ? C14 C15 C16 119.9(10) . . ? C17 C16 C15 123.6(9) . . ? C17 C16 C24 119.8(9) . . ? C15 C16 C24 116.5(9) . . ? C18 C17 C16 121.2(9) . . ? C17 C18 C19 121.2(8) . . ? C20 C19 C23 118.9(9) . . ? C20 C19 C18 123.0(10) . . ? C23 C19 C18 118.1(9) . . ? C21 C20 C19 118.6(10) . . ? C22 C21 C20 119.0(10) . . ? N4 C22 C21 124.7(9) . . ? N4 C23 C19 122.6(9) . . ? N4 C23 C24 116.4(8) . . ? C19 C23 C24 120.9(8) . . ? N3 C24 C16 122.3(9) . . ? N3 C24 C23 119.0(8) . . ? C16 C24 C23 118.7(9) . . ? O2 C25 O3 127.2(10) . . ? O2 C25 C26 117.4(8) . . ? O3 C25 C26 115.3(8) . . ? O4 C26 O1 126.3(9) . . ? O4 C26 C25 118.6(8) . . ? O1 C26 C25 115.1(8) . . ? O7 C27 O6 127.0(9) . 1_655 ? O7 C27 C28 117.4(8) . . ? O6 C27 C28 115.6(8) 1_655 . ? O5 C28 O8 125.8(9) . 1_655 ? O5 C28 C27 116.9(8) . . ? O8 C28 C27 117.3(8) 1_655 . ? 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 O2 Fe1 O1 C26 0.4(7) . . . . ? O6 Fe1 O1 C26 -167.7(7) . . . . ? O8 Fe1 O1 C26 -89.4(7) . . . . ? N2 Fe1 O1 C26 99.4(7) . . . . ? N1 Fe1 O1 C26 91.5(18) . . . . ? O6 Fe1 O2 C25 39.8(12) . . . . ? O8 Fe1 O2 C25 90.3(7) . . . . ? N2 Fe1 O2 C25 -96.7(7) . . . . ? O1 Fe1 O2 C25 -5.3(7) . . . . ? N1 Fe1 O2 C25 -174.9(7) . . . . ? O4 Fe2 O3 C25 -9.5(7) . . . . ? O5 Fe2 O3 C25 158.4(7) . . . . ? O7 Fe2 O3 C25 80.2(7) . . . . ? N4 Fe2 O3 C25 -108.3(7) . . . . ? N3 Fe2 O3 C25 -81(2) . . . . ? O5 Fe2 O4 C26 -39.7(12) . . . . ? O7 Fe2 O4 C26 -88.2(7) . . . . ? O3 Fe2 O4 C26 8.1(7) . . . . ? N4 Fe2 O4 C26 102.9(7) . . . . ? N3 Fe2 O4 C26 -179.5(6) . . . . ? O4 Fe2 O5 C28 -47.7(12) . . . . ? O7 Fe2 O5 C28 2.2(6) . . . . ? O3 Fe2 O5 C28 -94.2(6) . . . . ? N4 Fe2 O5 C28 169.1(6) . . . . ? N3 Fe2 O5 C28 92.7(6) . . . . ? O2 Fe1 O6 C27 47.6(11) . . . 1_455 ? O8 Fe1 O6 C27 -4.3(6) . . . 1_455 ? N2 Fe1 O6 C27 -175.2(6) . . . 1_455 ? O1 Fe1 O6 C27 91.4(6) . . . 1_455 ? N1 Fe1 O6 C27 -98.6(6) . . . 1_455 ? O4 Fe2 O7 C27 168.2(6) . . . . ? O5 Fe2 O7 C27 0.7(6) . . . . ? O3 Fe2 O7 C27 89.9(7) . . . . ? N4 Fe2 O7 C27 -56.9(15) . . . . ? N3 Fe2 O7 C27 -92.7(7) . . . . ? O2 Fe1 O8 C28 -160.0(6) . . . 1_455 ? O6 Fe1 O8 C28 6.7(6) . . . 1_455 ? N2 Fe1 O8 C28 53.1(16) . . . 1_455 ? O1 Fe1 O8 C28 -82.4(7) . . . 1_455 ? N1 Fe1 O8 C28 97.5(7) . . . 1_455 ? O2 Fe1 N1 C10 -82.0(9) . . . . ? O6 Fe1 N1 C10 88.5(9) . . . . ? O8 Fe1 N1 C10 10.1(9) . . . . ? N2 Fe1 N1 C10 -179.0(9) . . . . ? O1 Fe1 N1 C10 -170.8(14) . . . . ? O2 Fe1 N1 C11 107.1(6) . . . . ? O6 Fe1 N1 C11 -82.5(6) . . . . ? O8 Fe1 N1 C11 -160.9(6) . . . . ? N2 Fe1 N1 C11 10.0(6) . . . . ? O1 Fe1 N1 C11 18(2) . . . . ? O2 Fe1 N2 C1 75.0(9) . . . . ? O6 Fe1 N2 C1 -93.4(9) . . . . ? O8 Fe1 N2 C1 -138.6(12) . . . . ? O1 Fe1 N2 C1 -2.9(9) . . . . ? N1 Fe1 N2 C1 175.6(9) . . . . ? O2 Fe1 N2 C12 -109.7(6) . . . . ? O6 Fe1 N2 C12 81.9(6) . . . . ? O8 Fe1 N2 C12 36.7(17) . . . . ? O1 Fe1 N2 C12 172.3(6) . . . . ? N1 Fe1 N2 C12 -9.1(6) . . . . ? O4 Fe2 N3 C13 83.9(8) . . . . ? O5 Fe2 N3 C13 -85.6(8) . . . . ? O7 Fe2 N3 C13 -7.3(8) . . . . ? O3 Fe2 N3 C13 154.0(17) . . . . ? N4 Fe2 N3 C13 -178.0(8) . . . . ? O4 Fe2 N3 C24 -99.3(6) . . . . ? O5 Fe2 N3 C24 91.2(6) . . . . ? O7 Fe2 N3 C24 169.5(6) . . . . ? O3 Fe2 N3 C24 -29(2) . . . . ? N4 Fe2 N3 C24 -1.3(6) . . . . ? O4 Fe2 N4 C22 -84.1(9) . . . . ? O5 Fe2 N4 C22 86.0(9) . . . . ? O7 Fe2 N4 C22 141.9(11) . . . . ? O3 Fe2 N4 C22 -4.9(9) . . . . ? N3 Fe2 N4 C22 178.9(10) . . . . ? O4 Fe2 N4 C23 97.4(6) . . . . ? O5 Fe2 N4 C23 -92.5(6) . . . . ? O7 Fe2 N4 C23 -36.6(15) . . . . ? O3 Fe2 N4 C23 176.6(6) . . . . ? N3 Fe2 N4 C23 0.4(6) . . . . ? C12 N2 C1 C2 -0.5(15) . . . . ? Fe1 N2 C1 C2 174.8(8) . . . . ? N2 C1 C2 C3 -2.9(18) . . . . ? C1 C2 C3 C4 5.2(18) . . . . ? C2 C3 C4 C12 -4.2(16) . . . . ? C2 C3 C4 C5 177.5(11) . . . . ? C3 C4 C5 C6 179.1(11) . . . . ? C12 C4 C5 C6 0.9(16) . . . . ? C4 C5 C6 C7 0.1(18) . . . . ? C5 C6 C7 C11 0.5(16) . . . . ? C5 C6 C7 C8 177.1(11) . . . . ? C6 C7 C8 C9 -177.6(12) . . . . ? C11 C7 C8 C9 -0.7(17) . . . . ? C7 C8 C9 C10 1.7(19) . . . . ? C11 N1 C10 C9 2.5(15) . . . . ? Fe1 N1 C10 C9 -168.3(9) . . . . ? C8 C9 C10 N1 -2.7(18) . . . . ? C10 N1 C11 C7 -1.5(14) . . . . ? Fe1 N1 C11 C7 170.8(7) . . . . ? C10 N1 C11 C12 178.0(8) . . . . ? Fe1 N1 C11 C12 -9.6(9) . . . . ? C6 C7 C11 N1 177.6(10) . . . . ? C8 C7 C11 N1 0.7(14) . . . . ? C6 C7 C11 C12 -1.9(14) . . . . ? C8 C7 C11 C12 -178.9(8) . . . . ? C1 N2 C12 C4 1.5(13) . . . . ? Fe1 N2 C12 C4 -174.4(7) . . . . ? C1 N2 C12 C11 -177.0(8) . . . . ? Fe1 N2 C12 C11 7.1(10) . . . . ? C3 C4 C12 N2 0.9(15) . . . . ? C5 C4 C12 N2 179.1(9) . . . . ? C3 C4 C12 C11 179.3(9) . . . . ? C5 C4 C12 C11 -2.4(13) . . . . ? N1 C11 C12 N2 1.9(11) . . . . ? C7 C11 C12 N2 -178.5(8) . . . . ? N1 C11 C12 C4 -176.7(9) . . . . ? C7 C11 C12 C4 2.9(13) . . . . ? C24 N3 C13 C14 0.7(15) . . . . ? Fe2 N3 C13 C14 177.3(7) . . . . ? N3 C13 C14 C15 0.9(16) . . . . ? C13 C14 C15 C16 -3.3(16) . . . . ? C14 C15 C16 C17 -178.2(10) . . . . ? C14 C15 C16 C24 3.9(15) . . . . ? C15 C16 C17 C18 -178.0(11) . . . . ? C24 C16 C17 C18 -0.1(15) . . . . ? C16 C17 C18 C19 -0.9(17) . . . . ? C17 C18 C19 C20 -179.5(11) . . . . ? C17 C18 C19 C23 1.4(15) . . . . ? C23 C19 C20 C21 -2.6(15) . . . . ? C18 C19 C20 C21 178.3(10) . . . . ? C19 C20 C21 C22 0.7(17) . . . . ? C23 N4 C22 C21 -1.4(16) . . . . ? Fe2 N4 C22 C21 -180.0(9) . . . . ? C20 C21 C22 N4 1.4(18) . . . . ? C22 N4 C23 C19 -0.7(13) . . . . ? Fe2 N4 C23 C19 178.0(7) . . . . ? C22 N4 C23 C24 -178.2(9) . . . . ? Fe2 N4 C23 C24 0.6(9) . . . . ? C20 C19 C23 N4 2.7(13) . . . . ? C18 C19 C23 N4 -178.1(9) . . . . ? C20 C19 C23 C24 -179.9(8) . . . . ? C18 C19 C23 C24 -0.8(13) . . . . ? C13 N3 C24 C16 0.0(13) . . . . ? Fe2 N3 C24 C16 -177.0(7) . . . . ? C13 N3 C24 C23 179.1(8) . . . . ? Fe2 N3 C24 C23 2.0(10) . . . . ? C17 C16 C24 N3 179.8(9) . . . . ? C15 C16 C24 N3 -2.3(14) . . . . ? C17 C16 C24 C23 0.7(13) . . . . ? C15 C16 C24 C23 178.7(9) . . . . ? N4 C23 C24 N3 -1.8(12) . . . . ? C19 C23 C24 N3 -179.3(8) . . . . ? N4 C23 C24 C16 177.3(8) . . . . ? C19 C23 C24 C16 -0.2(13) . . . . ? Fe1 O2 C25 O3 -175.3(8) . . . . ? Fe1 O2 C25 C26 8.8(10) . . . . ? Fe2 O3 C25 O2 -166.9(8) . . . . ? Fe2 O3 C25 C26 9.1(9) . . . . ? Fe2 O4 C26 O1 177.0(8) . . . . ? Fe2 O4 C26 C25 -6.2(9) . . . . ? Fe1 O1 C26 O4 -179.5(8) . . . . ? Fe1 O1 C26 C25 3.6(10) . . . . ? O2 C25 C26 O4 174.3(10) . . . . ? O3 C25 C26 O4 -2.1(11) . . . . ? O2 C25 C26 O1 -8.6(11) . . . . ? O3 C25 C26 O1 175.0(10) . . . . ? Fe2 O7 C27 O6 176.3(7) . . . 1_655 ? Fe2 O7 C27 C28 -3.1(9) . . . . ? Fe2 O5 C28 O8 177.2(8) . . . 1_655 ? Fe2 O5 C28 C27 -4.3(9) . . . . ? O7 C27 C28 O5 5.2(10) . . . . ? O6 C27 C28 O5 -174.2(9) 1_655 . . . ? O7 C27 C28 O8 -176.2(10) . . . 1_655 ? O6 C27 C28 O8 4.4(10) 1_655 . . 1_655 ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.528 _refine_diff_density_min -0.648 _refine_diff_density_rms 0.097