# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Joel Miller' _publ_contact_author_address ; Department of Chemistry University of Utah 315 S. 1400 E. RM 2124 Salt Lake City UT 84112-0850 UNITED STATES OF AMERICA ; _publ_contact_author_email JSMILLER@CHEMISTRY.UTAH.EDU _publ_section_title ; A Dinuclear Iron(II) Complex, [(TPyA)FeII(THBQ2-)FeII(TPyA)](BF4)2 [TPyA = tris(2-pyridylmethyl)amine; THBQ2- = 2,3,5,6-tetrahydroxy-1,4-benzoquinonate] Exhibiting Both Spin Crossover with Hysteresis and Ferromagnetic Exchange ; loop_ _publ_author_name 'Joel Miller' 'Atta Arif' 'Antonio DiPasquale' 'Kil Sik Min' 'William M. Reiff' 'Arnold Rheingold' ; K.Swierczek ; data_jsm140 _database_code_depnum_ccdc_archive 'CCDC 662710' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H38 B2 F8 Fe2 N8 O6' _chemical_formula_weight 1036.12 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' F F 0.0171 0.0103 '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)/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 14.4139(16) _cell_length_b 21.922(2) _cell_length_c 14.9549(16) _cell_angle_alpha 90.00 _cell_angle_beta 97.225(2) _cell_angle_gamma 90.00 _cell_volume 4688.0(9) _cell_formula_units_Z 4 _cell_measurement_temperature 208(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.468 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2112 _exptl_absorpt_coefficient_mu 0.705 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9328 _exptl_absorpt_correction_T_max 0.9589 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 208(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 'Siemens SMART CCD Diffractometer' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 32099 _diffrn_reflns_av_R_equivalents 0.0979 _diffrn_reflns_av_sigmaI/netI 0.1493 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 28.27 _reflns_number_total 10997 _reflns_number_gt 5016 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1997)' _computing_publication_material SHELXL97 _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^)+(0.0497P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10997 _refine_ls_number_parameters 615 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1386 _refine_ls_R_factor_gt 0.0653 _refine_ls_wR_factor_ref 0.1455 _refine_ls_wR_factor_gt 0.1260 _refine_ls_goodness_of_fit_ref 0.829 _refine_ls_restrained_S_all 0.829 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4867(3) 0.1642(2) 0.1488(3) 0.0382(12) Uani 1 1 d . . . H1 H 0.4643 0.1271 0.1695 0.046 Uiso 1 1 calc R . . C2 C 0.4264(4) 0.2123(2) 0.1362(3) 0.0446(13) Uani 1 1 d . . . H2 H 0.3637 0.2079 0.1464 0.054 Uiso 1 1 calc R . . C3 C 0.4585(4) 0.2676(2) 0.1084(3) 0.0452(13) Uani 1 1 d . . . H3 H 0.4190 0.3018 0.1008 0.054 Uiso 1 1 calc R . . C4 C 0.5501(4) 0.2712(2) 0.0922(3) 0.0432(12) Uani 1 1 d . . . H4 H 0.5741 0.3082 0.0733 0.052 Uiso 1 1 calc R . . C5 C 0.6071(3) 0.2198(2) 0.1036(3) 0.0336(11) Uani 1 1 d . . . C6 C 0.7029(3) 0.21806(19) 0.0773(3) 0.0358(11) Uani 1 1 d . . . H6A H 0.7331 0.2579 0.0880 0.043 Uiso 1 1 calc R . . H6B H 0.7002 0.2083 0.0131 0.043 Uiso 1 1 calc R . . C7 C 0.6714(3) 0.07899(19) 0.3381(3) 0.0359(11) Uani 1 1 d . . . H7 H 0.6287 0.0474 0.3208 0.043 Uiso 1 1 calc R . . C8 C 0.7007(3) 0.0883(2) 0.4283(3) 0.0449(13) Uani 1 1 d . . . H8 H 0.6788 0.0631 0.4719 0.054 Uiso 1 1 calc R . . C9 C 0.7625(4) 0.1349(2) 0.4538(3) 0.0444(13) Uani 1 1 d . . . H9 H 0.7827 0.1422 0.5151 0.053 Uiso 1 1 calc R . . C10 C 0.7942(3) 0.1704(2) 0.3883(3) 0.0386(12) Uani 1 1 d . . . H10 H 0.8364 0.2024 0.4042 0.046 Uiso 1 1 calc R . . C11 C 0.7633(3) 0.15859(18) 0.2984(3) 0.0292(10) Uani 1 1 d . . . C12 C 0.7956(3) 0.1948(2) 0.2230(3) 0.0402(12) Uani 1 1 d . . . H12A H 0.7756 0.2372 0.2274 0.048 Uiso 1 1 calc R . . H12B H 0.8641 0.1942 0.2290 0.048 Uiso 1 1 calc R . . C13 C 0.7985(4) -0.0068(2) 0.1755(3) 0.0374(11) Uani 1 1 d . . . H13 H 0.7494 -0.0279 0.1977 0.045 Uiso 1 1 calc R . . C14 C 0.8811(4) -0.0361(2) 0.1734(3) 0.0431(13) Uani 1 1 d . . . H14 H 0.8884 -0.0767 0.1932 0.052 Uiso 1 1 calc R . . C15 C 0.9534(4) -0.0058(2) 0.1420(3) 0.0528(14) Uani 1 1 d . . . H15 H 1.0112 -0.0254 0.1401 0.063 Uiso 1 1 calc R . . C16 C 0.9406(4) 0.0533(2) 0.1135(3) 0.0484(13) Uani 1 1 d . . . H16 H 0.9894 0.0747 0.0912 0.058 Uiso 1 1 calc R . . C17 C 0.8566(3) 0.0808(2) 0.1176(3) 0.0328(11) Uani 1 1 d . . . C18 C 0.8335(3) 0.1446(2) 0.0840(3) 0.0396(12) Uani 1 1 d . . . H18A H 0.8893 0.1704 0.0946 0.048 Uiso 1 1 calc R . . H18B H 0.8127 0.1437 0.0191 0.048 Uiso 1 1 calc R . . C19 C 0.5713(3) 0.04497(17) 0.0026(2) 0.0226(9) Uani 1 1 d . . . C20 C 0.5417(3) 0.01678(17) 0.0849(3) 0.0235(9) Uani 1 1 d . . . C21 C 0.4718(3) -0.02690(17) 0.0817(2) 0.0227(9) Uani 1 1 d . . . C22 C 0.4355(3) 0.04741(18) 0.5038(3) 0.0243(9) Uani 1 1 d . . . C23 C 0.4527(3) 0.01929(17) 0.4142(2) 0.0233(9) Uani 1 1 d . . . C24 C 0.5163(3) -0.02667(18) 0.4147(2) 0.0240(9) Uani 1 1 d . . . C25 C 0.1723(4) 0.0008(2) 0.3737(3) 0.0501(14) Uani 1 1 d . . . H25 H 0.2245 -0.0240 0.3687 0.060 Uiso 1 1 calc R . . C26 C 0.0857(4) -0.0262(3) 0.3733(3) 0.0565(15) Uani 1 1 d . . . H26 H 0.0794 -0.0687 0.3677 0.068 Uiso 1 1 calc R . . C27 C 0.0093(4) 0.0092(3) 0.3812(3) 0.0615(16) Uani 1 1 d . . . H27 H -0.0499 -0.0085 0.3825 0.074 Uiso 1 1 calc R . . C28 C 0.0210(4) 0.0714(3) 0.3870(3) 0.0506(14) Uani 1 1 d . . . H28 H -0.0307 0.0970 0.3906 0.061 Uiso 1 1 calc R . . C29 C 0.1087(4) 0.0957(2) 0.3874(3) 0.0407(12) Uani 1 1 d . . . C30 C 0.1286(3) 0.1626(2) 0.4023(3) 0.0443(13) Uani 1 1 d . . . H30A H 0.0725 0.1860 0.3799 0.053 Uiso 1 1 calc R . . H30B H 0.1428 0.1704 0.4671 0.053 Uiso 1 1 calc R . . C31 C 0.2867(3) 0.0649(2) 0.1640(3) 0.0351(11) Uani 1 1 d . . . H31 H 0.3317 0.0352 0.1839 0.042 Uiso 1 1 calc R . . C32 C 0.2455(4) 0.0635(2) 0.0758(3) 0.0503(14) Uani 1 1 d . . . H32 H 0.2613 0.0328 0.0364 0.060 Uiso 1 1 calc R . . C33 C 0.1807(4) 0.1075(2) 0.0462(3) 0.0541(14) Uani 1 1 d . . . H33 H 0.1531 0.1081 -0.0142 0.065 Uiso 1 1 calc R . . C34 C 0.1572(3) 0.1505(2) 0.1061(3) 0.0435(13) Uani 1 1 d . . . H34 H 0.1128 0.1807 0.0872 0.052 Uiso 1 1 calc R . . C35 C 0.1993(3) 0.14924(19) 0.1944(3) 0.0303(10) Uani 1 1 d . . . C36 C 0.1786(4) 0.1974(2) 0.2595(3) 0.0446(13) Uani 1 1 d . . . H36A H 0.2093 0.2352 0.2443 0.053 Uiso 1 1 calc R . . H36B H 0.1110 0.2050 0.2512 0.053 Uiso 1 1 calc R . . C37 C 0.4860(4) 0.1936(2) 0.3607(3) 0.0406(12) Uani 1 1 d . . . H37 H 0.5172 0.1566 0.3533 0.049 Uiso 1 1 calc R . . C38 C 0.5367(4) 0.2471(2) 0.3598(3) 0.0475(13) Uani 1 1 d . . . H38 H 0.6007 0.2464 0.3534 0.057 Uiso 1 1 calc R . . C39 C 0.4903(5) 0.3017(3) 0.3686(3) 0.0599(16) Uani 1 1 d . . . H39 H 0.5218 0.3392 0.3667 0.072 Uiso 1 1 calc R . . C40 C 0.3984(4) 0.2999(2) 0.3799(3) 0.0508(14) Uani 1 1 d . . . H40 H 0.3659 0.3364 0.3867 0.061 Uiso 1 1 calc R . . C41 C 0.3518(4) 0.2444(2) 0.3816(3) 0.0392(12) Uani 1 1 d . . . C42 C 0.2534(3) 0.2388(2) 0.4014(3) 0.0404(12) Uani 1 1 d . . . H42A H 0.2182 0.2754 0.3802 0.049 Uiso 1 1 calc R . . H42B H 0.2526 0.2356 0.4667 0.049 Uiso 1 1 calc R . . B1 B 0.2303(5) 0.1390(3) 0.6661(4) 0.0478(16) Uani 1 1 d . . . B2 B 0.9469(6) 0.1757(3) 0.8631(5) 0.063(2) Uani 1 1 d . . . N1 N 0.5745(3) 0.16682(16) 0.1336(2) 0.0307(9) Uani 1 1 d . . . N2 N 0.7020(2) 0.11381(15) 0.2743(2) 0.0272(8) Uani 1 1 d . . . N3 N 0.7833(3) 0.05166(16) 0.1471(2) 0.0309(9) Uani 1 1 d . . . N4 N 0.7578(2) 0.17002(15) 0.1329(2) 0.0290(8) Uani 1 1 d . . . N5 N 0.1841(3) 0.06095(16) 0.3810(2) 0.0349(9) Uani 1 1 d . . . N6 N 0.2646(2) 0.10748(15) 0.2225(2) 0.0291(8) Uani 1 1 d . . . N7 N 0.3967(3) 0.19134(17) 0.3713(2) 0.0336(9) Uani 1 1 d . . . N8 N 0.2079(3) 0.18382(15) 0.3562(2) 0.0325(9) Uani 1 1 d . . . O1 O 0.6368(2) 0.08489(12) 0.01656(17) 0.0302(7) Uani 1 1 d . . . O2 O 0.5845(2) 0.03645(12) 0.16031(17) 0.0291(7) Uani 1 1 d . . . O3 O 0.4435(2) -0.05211(12) 0.15747(17) 0.0298(7) Uani 1 1 d . . . H3A H 0.4768 -0.0390 0.2027 0.045 Uiso 1 1 calc R . . O4 O 0.3753(2) 0.08902(12) 0.49893(17) 0.0310(7) Uani 1 1 d . . . O5 O 0.4059(2) 0.04264(12) 0.34371(17) 0.0319(7) Uani 1 1 d . . . O6 O 0.5339(2) -0.05256(13) 0.33465(17) 0.0334(7) Uani 1 1 d . . . H6 H 0.5848 -0.0707 0.3423 0.050 Uiso 1 1 calc R . . F1 F 0.1870(2) 0.15635(12) 0.7392(2) 0.0684(9) Uani 1 1 d . . . F2 F 0.1764(3) 0.09712(14) 0.6152(2) 0.0847(11) Uani 1 1 d . . . F3 F 0.2433(2) 0.19003(13) 0.61496(19) 0.0645(9) Uani 1 1 d . . . F4 F 0.3160(2) 0.11365(15) 0.6979(2) 0.0738(10) Uani 1 1 d . . . F5 F 0.9858(3) 0.1462(2) 0.9356(3) 0.148(2) Uani 1 1 d . . . F6 F 0.8568(3) 0.19039(17) 0.8794(2) 0.1022(13) Uani 1 1 d . . . F7 F 0.9421(3) 0.13872(14) 0.7888(2) 0.0823(11) Uani 1 1 d . . . F8 F 0.9825(4) 0.2282(2) 0.8425(3) 0.152(2) Uani 1 1 d . . . Fe1 Fe 0.67112(4) 0.10189(3) 0.14611(4) 0.02703(16) Uani 1 1 d . . . Fe2 Fe 0.31276(4) 0.10903(3) 0.36414(4) 0.03021(18) 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 C1 0.042(3) 0.047(3) 0.025(2) -0.003(2) 0.004(2) -0.005(2) C2 0.042(3) 0.059(4) 0.032(3) 0.004(2) 0.002(2) 0.006(3) C3 0.053(4) 0.051(3) 0.032(3) 0.001(2) 0.004(2) 0.016(3) C4 0.053(4) 0.044(3) 0.031(3) 0.001(2) -0.001(2) -0.005(3) C5 0.037(3) 0.043(3) 0.020(2) -0.002(2) 0.000(2) 0.001(2) C6 0.046(3) 0.031(3) 0.031(3) 0.0096(19) 0.004(2) -0.003(2) C7 0.050(3) 0.036(3) 0.021(2) -0.0035(19) 0.000(2) -0.013(2) C8 0.065(4) 0.051(3) 0.017(2) 0.003(2) 0.002(2) -0.018(3) C9 0.065(4) 0.041(3) 0.024(3) -0.005(2) -0.007(2) -0.007(3) C10 0.048(3) 0.037(3) 0.028(3) -0.007(2) -0.003(2) -0.010(2) C11 0.035(3) 0.029(2) 0.023(2) -0.0009(18) 0.003(2) -0.002(2) C12 0.052(3) 0.042(3) 0.025(2) -0.004(2) -0.002(2) -0.021(2) C13 0.051(3) 0.036(3) 0.025(2) 0.000(2) 0.003(2) -0.006(2) C14 0.060(4) 0.033(3) 0.034(3) -0.001(2) -0.001(3) 0.001(3) C15 0.052(4) 0.051(3) 0.056(4) 0.001(3) 0.006(3) 0.016(3) C16 0.043(3) 0.051(3) 0.053(3) -0.001(3) 0.015(3) -0.009(3) C17 0.037(3) 0.035(3) 0.027(2) -0.0045(19) 0.007(2) -0.001(2) C18 0.046(3) 0.040(3) 0.036(3) 0.003(2) 0.015(2) -0.007(2) C19 0.030(2) 0.022(2) 0.016(2) -0.0003(16) 0.0028(18) -0.0019(19) C20 0.029(2) 0.023(2) 0.018(2) -0.0002(17) 0.0015(18) 0.0025(19) C21 0.029(2) 0.025(2) 0.014(2) 0.0025(16) 0.0038(18) -0.0027(19) C22 0.024(2) 0.025(2) 0.023(2) 0.0035(17) 0.0020(19) -0.0026(19) C23 0.029(2) 0.026(2) 0.015(2) 0.0004(17) 0.0036(18) 0.0003(19) C24 0.030(3) 0.026(2) 0.015(2) 0.0022(16) -0.0011(18) 0.0025(19) C25 0.070(4) 0.045(3) 0.036(3) 0.005(2) 0.005(3) 0.007(3) C26 0.070(4) 0.049(4) 0.050(4) -0.001(3) 0.005(3) -0.015(3) C27 0.065(4) 0.083(5) 0.036(3) -0.001(3) 0.003(3) -0.019(4) C28 0.042(3) 0.066(4) 0.044(3) -0.005(3) 0.007(3) -0.002(3) C29 0.045(3) 0.052(3) 0.026(2) -0.004(2) 0.004(2) 0.001(3) C30 0.043(3) 0.051(3) 0.040(3) -0.003(2) 0.008(2) 0.011(3) C31 0.037(3) 0.041(3) 0.026(2) -0.006(2) -0.004(2) 0.010(2) C32 0.062(4) 0.058(3) 0.029(3) -0.013(2) -0.004(3) 0.017(3) C33 0.060(4) 0.071(4) 0.026(3) -0.010(3) -0.013(2) 0.014(3) C34 0.051(3) 0.047(3) 0.030(3) 0.005(2) -0.009(2) 0.012(3) C35 0.036(3) 0.030(2) 0.025(2) 0.0040(19) 0.003(2) -0.001(2) C36 0.059(3) 0.042(3) 0.031(3) 0.004(2) 0.001(2) 0.015(3) C37 0.053(3) 0.045(3) 0.022(2) -0.001(2) -0.004(2) 0.004(3) C38 0.053(4) 0.055(4) 0.035(3) 0.003(2) 0.005(3) -0.012(3) C39 0.082(5) 0.053(4) 0.041(3) 0.002(3) -0.004(3) -0.022(3) C40 0.073(4) 0.043(3) 0.037(3) 0.000(2) 0.010(3) 0.001(3) C41 0.061(4) 0.036(3) 0.017(2) 0.0000(19) -0.007(2) 0.001(3) C42 0.057(3) 0.035(3) 0.028(3) -0.005(2) 0.004(2) 0.009(2) B1 0.060(4) 0.040(4) 0.047(4) -0.001(3) 0.020(3) 0.001(3) B2 0.075(6) 0.055(5) 0.054(5) -0.012(4) -0.009(4) 0.011(4) N1 0.039(2) 0.037(2) 0.0160(18) -0.0038(15) 0.0023(17) -0.0072(18) N2 0.033(2) 0.030(2) 0.0176(18) 0.0030(15) -0.0017(15) -0.0038(17) N3 0.040(2) 0.034(2) 0.0167(18) -0.0016(15) -0.0003(17) -0.0080(18) N4 0.034(2) 0.034(2) 0.0177(18) -0.0007(15) 0.0009(16) -0.0018(17) N5 0.050(3) 0.033(2) 0.021(2) 0.0045(16) 0.0011(18) 0.004(2) N6 0.033(2) 0.031(2) 0.0229(19) 0.0010(16) 0.0023(16) 0.0062(18) N7 0.040(2) 0.042(2) 0.0174(19) 0.0016(16) -0.0009(17) 0.004(2) N8 0.045(2) 0.031(2) 0.0196(19) -0.0028(15) -0.0005(17) 0.0084(18) O1 0.0399(18) 0.0340(17) 0.0161(15) -0.0006(12) 0.0009(13) -0.0113(14) O2 0.0390(18) 0.0340(17) 0.0130(14) -0.0025(12) -0.0016(13) -0.0121(14) O3 0.0414(19) 0.0346(17) 0.0128(14) 0.0009(12) 0.0005(13) -0.0112(14) O4 0.0420(19) 0.0332(17) 0.0171(15) 0.0004(12) 0.0007(13) 0.0092(15) O5 0.0405(19) 0.0373(17) 0.0162(15) 0.0045(13) -0.0028(13) 0.0113(15) O6 0.039(2) 0.0423(19) 0.0173(15) -0.0027(13) -0.0016(14) 0.0143(15) F1 0.088(2) 0.0497(19) 0.076(2) -0.0044(16) 0.043(2) -0.0008(17) F2 0.111(3) 0.069(2) 0.070(2) -0.0158(18) -0.001(2) -0.028(2) F3 0.076(2) 0.064(2) 0.054(2) 0.0144(15) 0.0095(17) -0.0130(17) F4 0.073(2) 0.098(3) 0.051(2) 0.0040(17) 0.0078(17) 0.037(2) F5 0.193(5) 0.186(4) 0.053(3) -0.010(3) -0.029(3) 0.122(4) F6 0.131(4) 0.093(3) 0.084(3) 0.005(2) 0.020(3) 0.040(3) F7 0.119(3) 0.071(2) 0.054(2) -0.0181(17) -0.001(2) 0.026(2) F8 0.194(5) 0.119(4) 0.149(4) -0.035(3) 0.043(4) -0.094(4) Fe1 0.0348(4) 0.0295(3) 0.0161(3) -0.0008(3) 0.0007(3) -0.0086(3) Fe2 0.0401(4) 0.0308(4) 0.0186(3) 0.0016(3) -0.0007(3) 0.0093(3) _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 C1 N1 1.315(5) . ? C1 C2 1.366(6) . ? C1 H1 0.9400 . ? C2 C3 1.380(6) . ? C2 H2 0.9400 . ? C3 C4 1.374(6) . ? C3 H3 0.9400 . ? C4 C5 1.391(6) . ? C4 H4 0.9400 . ? C5 N1 1.352(5) . ? C5 C6 1.483(6) . ? C6 N4 1.503(5) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 N2 1.340(5) . ? C7 C8 1.377(5) . ? C7 H7 0.9400 . ? C8 C9 1.378(6) . ? C8 H8 0.9400 . ? C9 C10 1.374(6) . ? C9 H9 0.9400 . ? C10 C11 1.386(5) . ? C10 H10 0.9400 . ? C11 N2 1.339(5) . ? C11 C12 1.500(5) . ? C12 N4 1.491(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C13 C14 1.357(6) . ? C13 N3 1.359(5) . ? C13 H13 0.9400 . ? C14 C15 1.368(7) . ? C14 H14 0.9400 . ? C15 C16 1.370(6) . ? C15 H15 0.9400 . ? C16 C17 1.361(6) . ? C16 H16 0.9400 . ? C17 N3 1.355(5) . ? C17 C18 1.509(6) . ? C18 N4 1.496(5) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C19 O1 1.285(4) . ? C19 C21 1.391(5) 3_655 ? C19 C20 1.486(5) . ? C20 O2 1.290(4) . ? C20 C21 1.387(5) . ? C21 O3 1.368(4) . ? C21 C19 1.391(5) 3_655 ? C22 O4 1.254(4) . ? C22 C24 1.402(5) 3_656 ? C22 C23 1.523(5) . ? C23 O5 1.284(4) . ? C23 C24 1.362(5) . ? C24 O6 1.377(4) . ? C24 C22 1.402(5) 3_656 ? C25 N5 1.332(5) . ? C25 C26 1.381(7) . ? C25 H25 0.9400 . ? C26 C27 1.363(7) . ? C26 H26 0.9400 . ? C27 C28 1.375(7) . ? C27 H27 0.9400 . ? C28 C29 1.372(6) . ? C28 H28 0.9400 . ? C29 N5 1.340(5) . ? C29 C30 1.506(6) . ? C30 N8 1.483(5) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C31 N6 1.345(5) . ? C31 C32 1.377(6) . ? C31 H31 0.9400 . ? C32 C33 1.377(6) . ? C32 H32 0.9400 . ? C33 C34 1.373(6) . ? C33 H33 0.9400 . ? C34 C35 1.382(6) . ? C34 H34 0.9400 . ? C35 N6 1.342(5) . ? C35 C36 1.491(6) . ? C36 N8 1.485(5) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C37 N7 1.317(5) . ? C37 C38 1.383(6) . ? C37 H37 0.9400 . ? C38 C39 1.385(7) . ? C38 H38 0.9400 . ? C39 C40 1.357(7) . ? C39 H39 0.9400 . ? C40 C41 1.390(6) . ? C40 H40 0.9400 . ? C41 N7 1.350(5) . ? C41 C42 1.490(6) . ? C42 N8 1.493(5) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? B1 F2 1.371(7) . ? B1 F1 1.379(6) . ? B1 F3 1.381(6) . ? B1 F4 1.383(7) . ? B2 F8 1.313(8) . ? B2 F5 1.325(7) . ? B2 F7 1.371(7) . ? B2 F6 1.389(8) . ? N1 Fe1 1.984(4) . ? N2 Fe1 1.930(3) . ? N3 Fe1 1.955(4) . ? N4 Fe1 1.973(3) . ? N5 Fe2 2.175(4) . ? N6 Fe2 2.145(3) . ? N7 Fe2 2.168(4) . ? N8 Fe2 2.223(3) . ? O1 Fe1 1.974(3) . ? O2 Fe1 1.931(3) . ? O3 H3A 0.8300 . ? O4 Fe2 2.148(3) . ? O5 Fe2 2.029(3) . ? O6 H6 0.8300 . ? 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 N1 C1 C2 123.5(5) . . ? N1 C1 H1 118.2 . . ? C2 C1 H1 118.2 . . ? C1 C2 C3 119.2(5) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? C4 C3 C2 118.0(5) . . ? C4 C3 H3 121.0 . . ? C2 C3 H3 121.0 . . ? C3 C4 C5 119.9(5) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? N1 C5 C4 120.8(4) . . ? N1 C5 C6 116.1(4) . . ? C4 C5 C6 123.0(4) . . ? C5 C6 N4 108.3(3) . . ? C5 C6 H6A 110.0 . . ? N4 C6 H6A 110.0 . . ? C5 C6 H6B 110.0 . . ? N4 C6 H6B 110.0 . . ? H6A C6 H6B 108.4 . . ? N2 C7 C8 121.7(4) . . ? N2 C7 H7 119.1 . . ? C8 C7 H7 119.1 . . ? C7 C8 C9 119.3(4) . . ? C7 C8 H8 120.4 . . ? C9 C8 H8 120.4 . . ? C10 C9 C8 118.9(4) . . ? C10 C9 H9 120.5 . . ? C8 C9 H9 120.5 . . ? C9 C10 C11 119.4(4) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? N2 C11 C10 121.2(4) . . ? N2 C11 C12 116.2(4) . . ? C10 C11 C12 122.5(4) . . ? N4 C12 C11 112.0(3) . . ? N4 C12 H12A 109.2 . . ? C11 C12 H12A 109.2 . . ? N4 C12 H12B 109.2 . . ? C11 C12 H12B 109.2 . . ? H12A C12 H12B 107.9 . . ? C14 C13 N3 123.1(4) . . ? C14 C13 H13 118.4 . . ? N3 C13 H13 118.4 . . ? C13 C14 C15 119.1(5) . . ? C13 C14 H14 120.4 . . ? C15 C14 H14 120.4 . . ? C14 C15 C16 119.2(5) . . ? C14 C15 H15 120.4 . . ? C16 C15 H15 120.4 . . ? C17 C16 C15 119.4(5) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? N3 C17 C16 122.8(4) . . ? N3 C17 C18 113.4(4) . . ? C16 C17 C18 123.7(4) . . ? N4 C18 C17 109.1(3) . . ? N4 C18 H18A 109.9 . . ? C17 C18 H18A 109.9 . . ? N4 C18 H18B 109.9 . . ? C17 C18 H18B 109.9 . . ? H18A C18 H18B 108.3 . . ? O1 C19 C21 125.1(4) . 3_655 ? O1 C19 C20 115.5(3) . . ? C21 C19 C20 119.4(3) 3_655 . ? O2 C20 C21 121.8(4) . . ? O2 C20 C19 115.4(3) . . ? C21 C20 C19 122.8(3) . . ? O3 C21 C20 122.8(3) . . ? O3 C21 C19 119.4(4) . 3_655 ? C20 C21 C19 117.9(3) . 3_655 ? O4 C22 C24 123.4(4) . 3_656 ? O4 C22 C23 115.5(3) . . ? C24 C22 C23 121.1(4) 3_656 . ? O5 C23 C24 125.7(4) . . ? O5 C23 C22 115.7(3) . . ? C24 C23 C22 118.6(3) . . ? C23 C24 O6 119.9(3) . . ? C23 C24 C22 120.3(4) . 3_656 ? O6 C24 C22 119.8(4) . 3_656 ? N5 C25 C26 122.1(5) . . ? N5 C25 H25 119.0 . . ? C26 C25 H25 119.0 . . ? C27 C26 C25 119.7(5) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C26 C27 C28 118.4(6) . . ? C26 C27 H27 120.8 . . ? C28 C27 H27 120.8 . . ? C29 C28 C27 119.4(5) . . ? C29 C28 H28 120.3 . . ? C27 C28 H28 120.3 . . ? N5 C29 C28 122.3(5) . . ? N5 C29 C30 115.0(4) . . ? C28 C29 C30 122.5(5) . . ? N8 C30 C29 112.4(4) . . ? N8 C30 H30A 109.1 . . ? C29 C30 H30A 109.1 . . ? N8 C30 H30B 109.1 . . ? C29 C30 H30B 109.1 . . ? H30A C30 H30B 107.9 . . ? N6 C31 C32 122.0(4) . . ? N6 C31 H31 119.0 . . ? C32 C31 H31 119.0 . . ? C33 C32 C31 119.0(4) . . ? C33 C32 H32 120.5 . . ? C31 C32 H32 120.5 . . ? C34 C33 C32 119.0(4) . . ? C34 C33 H33 120.5 . . ? C32 C33 H33 120.5 . . ? C33 C34 C35 119.7(4) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? N6 C35 C34 121.3(4) . . ? N6 C35 C36 118.0(4) . . ? C34 C35 C36 120.6(4) . . ? N8 C36 C35 115.9(4) . . ? N8 C36 H36A 108.3 . . ? C35 C36 H36A 108.3 . . ? N8 C36 H36B 108.3 . . ? C35 C36 H36B 108.3 . . ? H36A C36 H36B 107.4 . . ? N7 C37 C38 123.9(5) . . ? N7 C37 H37 118.1 . . ? C38 C37 H37 118.1 . . ? C37 C38 C39 118.1(5) . . ? C37 C38 H38 121.0 . . ? C39 C38 H38 121.0 . . ? C40 C39 C38 118.5(5) . . ? C40 C39 H39 120.8 . . ? C38 C39 H39 120.8 . . ? C39 C40 C41 120.6(5) . . ? C39 C40 H40 119.7 . . ? C41 C40 H40 119.7 . . ? N7 C41 C40 120.8(5) . . ? N7 C41 C42 115.7(4) . . ? C40 C41 C42 123.4(5) . . ? C41 C42 N8 110.6(4) . . ? C41 C42 H42A 109.5 . . ? N8 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? N8 C42 H42B 109.5 . . ? H42A C42 H42B 108.1 . . ? F2 B1 F1 110.1(5) . . ? F2 B1 F3 109.9(5) . . ? F1 B1 F3 108.8(4) . . ? F2 B1 F4 109.9(5) . . ? F1 B1 F4 108.2(5) . . ? F3 B1 F4 109.8(5) . . ? F8 B2 F5 118.9(7) . . ? F8 B2 F7 108.0(6) . . ? F5 B2 F7 110.4(6) . . ? F8 B2 F6 103.8(6) . . ? F5 B2 F6 106.2(6) . . ? F7 B2 F6 109.1(6) . . ? C1 N1 C5 118.6(4) . . ? C1 N1 Fe1 129.1(3) . . ? C5 N1 Fe1 112.3(3) . . ? C11 N2 C7 119.4(4) . . ? C11 N2 Fe1 115.4(3) . . ? C7 N2 Fe1 125.1(3) . . ? C17 N3 C13 116.4(4) . . ? C17 N3 Fe1 114.2(3) . . ? C13 N3 Fe1 129.3(3) . . ? C12 N4 C18 111.7(3) . . ? C12 N4 C6 110.6(3) . . ? C18 N4 C6 110.9(3) . . ? C12 N4 Fe1 110.4(2) . . ? C18 N4 Fe1 106.1(2) . . ? C6 N4 Fe1 106.9(3) . . ? C25 N5 C29 118.1(4) . . ? C25 N5 Fe2 124.9(4) . . ? C29 N5 Fe2 116.4(3) . . ? C35 N6 C31 119.0(4) . . ? C35 N6 Fe2 115.2(3) . . ? C31 N6 Fe2 125.4(3) . . ? C37 N7 C41 118.1(4) . . ? C37 N7 Fe2 124.9(3) . . ? C41 N7 Fe2 116.8(3) . . ? C30 N8 C36 112.0(4) . . ? C30 N8 C42 111.3(3) . . ? C36 N8 C42 109.5(3) . . ? C30 N8 Fe2 107.6(3) . . ? C36 N8 Fe2 108.0(2) . . ? C42 N8 Fe2 108.3(3) . . ? C19 O1 Fe1 112.1(2) . . ? C20 O2 Fe1 113.4(2) . . ? C21 O3 H3A 109.5 . . ? C22 O4 Fe2 114.1(2) . . ? C23 O5 Fe2 116.8(2) . . ? C24 O6 H6 109.5 . . ? N2 Fe1 O2 93.62(13) . . ? N2 Fe1 N3 88.94(14) . . ? O2 Fe1 N3 97.27(13) . . ? N2 Fe1 N4 85.82(14) . . ? O2 Fe1 N4 178.70(14) . . ? N3 Fe1 N4 83.90(14) . . ? N2 Fe1 O1 176.64(13) . . ? O2 Fe1 O1 83.22(11) . . ? N3 Fe1 O1 90.34(12) . . ? N4 Fe1 O1 97.36(12) . . ? N2 Fe1 N1 93.90(13) . . ? O2 Fe1 N1 95.01(13) . . ? N3 Fe1 N1 167.20(15) . . ? N4 Fe1 N1 83.86(15) . . ? O1 Fe1 N1 87.51(12) . . ? O5 Fe2 N6 88.74(12) . . ? O5 Fe2 O4 77.71(10) . . ? N6 Fe2 O4 165.78(12) . . ? O5 Fe2 N7 103.23(14) . . ? N6 Fe2 N7 99.87(12) . . ? O4 Fe2 N7 87.58(11) . . ? O5 Fe2 N5 105.04(13) . . ? N6 Fe2 N5 86.10(13) . . ? O4 Fe2 N5 93.19(12) . . ? N7 Fe2 N5 151.22(14) . . ? O5 Fe2 N8 168.31(11) . . ? N6 Fe2 N8 79.94(12) . . ? O4 Fe2 N8 113.79(11) . . ? N7 Fe2 N8 76.13(14) . . ? N5 Fe2 N8 77.28(14) . . ? 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 N1 C1 C2 C3 -1.9(7) . . . . ? C1 C2 C3 C4 1.8(7) . . . . ? C2 C3 C4 C5 0.2(7) . . . . ? C3 C4 C5 N1 -2.3(6) . . . . ? C3 C4 C5 C6 172.6(4) . . . . ? N1 C5 C6 N4 -29.3(5) . . . . ? C4 C5 C6 N4 155.6(4) . . . . ? N2 C7 C8 C9 0.6(7) . . . . ? C7 C8 C9 C10 -0.8(7) . . . . ? C8 C9 C10 C11 0.0(7) . . . . ? C9 C10 C11 N2 1.1(7) . . . . ? C9 C10 C11 C12 -179.1(4) . . . . ? N2 C11 C12 N4 -4.5(6) . . . . ? C10 C11 C12 N4 175.7(4) . . . . ? N3 C13 C14 C15 0.6(7) . . . . ? C13 C14 C15 C16 -0.1(7) . . . . ? C14 C15 C16 C17 0.6(7) . . . . ? C15 C16 C17 N3 -1.6(7) . . . . ? C15 C16 C17 C18 -177.1(4) . . . . ? N3 C17 C18 N4 28.8(5) . . . . ? C16 C17 C18 N4 -155.3(4) . . . . ? O1 C19 C20 O2 1.0(5) . . . . ? C21 C19 C20 O2 -179.4(4) 3_655 . . . ? O1 C19 C20 C21 179.8(4) . . . . ? C21 C19 C20 C21 -0.6(6) 3_655 . . . ? O2 C20 C21 O3 -0.1(6) . . . . ? C19 C20 C21 O3 -178.9(3) . . . . ? O2 C20 C21 C19 179.4(4) . . . 3_655 ? C19 C20 C21 C19 0.6(6) . . . 3_655 ? O4 C22 C23 O5 2.1(5) . . . . ? C24 C22 C23 O5 -178.7(4) 3_656 . . . ? O4 C22 C23 C24 -179.2(4) . . . . ? C24 C22 C23 C24 -0.1(6) 3_656 . . . ? O5 C23 C24 O6 -0.9(6) . . . . ? C22 C23 C24 O6 -179.4(3) . . . . ? O5 C23 C24 C22 178.6(4) . . . 3_656 ? C22 C23 C24 C22 0.1(6) . . . 3_656 ? N5 C25 C26 C27 -0.4(8) . . . . ? C25 C26 C27 C28 1.6(8) . . . . ? C26 C27 C28 C29 -1.9(7) . . . . ? C27 C28 C29 N5 1.1(7) . . . . ? C27 C28 C29 C30 -174.2(4) . . . . ? N5 C29 C30 N8 33.8(5) . . . . ? C28 C29 C30 N8 -150.6(4) . . . . ? N6 C31 C32 C33 1.1(8) . . . . ? C31 C32 C33 C34 -1.9(8) . . . . ? C32 C33 C34 C35 0.6(8) . . . . ? C33 C34 C35 N6 1.6(7) . . . . ? C33 C34 C35 C36 176.8(5) . . . . ? N6 C35 C36 N8 -19.3(6) . . . . ? C34 C35 C36 N8 165.3(4) . . . . ? N7 C37 C38 C39 -1.5(7) . . . . ? C37 C38 C39 C40 1.7(7) . . . . ? C38 C39 C40 C41 -0.8(7) . . . . ? C39 C40 C41 N7 -0.5(7) . . . . ? C39 C40 C41 C42 174.7(4) . . . . ? N7 C41 C42 N8 -32.6(5) . . . . ? C40 C41 C42 N8 151.9(4) . . . . ? C2 C1 N1 C5 -0.2(6) . . . . ? C2 C1 N1 Fe1 -178.9(3) . . . . ? C4 C5 N1 C1 2.3(6) . . . . ? C6 C5 N1 C1 -173.0(4) . . . . ? C4 C5 N1 Fe1 -178.8(3) . . . . ? C6 C5 N1 Fe1 6.0(4) . . . . ? C10 C11 N2 C7 -1.3(6) . . . . ? C12 C11 N2 C7 178.9(4) . . . . ? C10 C11 N2 Fe1 -177.5(3) . . . . ? C12 C11 N2 Fe1 2.7(5) . . . . ? C8 C7 N2 C11 0.5(6) . . . . ? C8 C7 N2 Fe1 176.3(3) . . . . ? C16 C17 N3 C13 2.0(6) . . . . ? C18 C17 N3 C13 177.9(4) . . . . ? C16 C17 N3 Fe1 180.0(4) . . . . ? C18 C17 N3 Fe1 -4.1(4) . . . . ? C14 C13 N3 C17 -1.5(6) . . . . ? C14 C13 N3 Fe1 -179.1(3) . . . . ? C11 C12 N4 C18 -113.7(4) . . . . ? C11 C12 N4 C6 122.2(4) . . . . ? C11 C12 N4 Fe1 4.1(4) . . . . ? C17 C18 N4 C12 81.8(4) . . . . ? C17 C18 N4 C6 -154.3(3) . . . . ? C17 C18 N4 Fe1 -38.6(4) . . . . ? C5 C6 N4 C12 -82.7(4) . . . . ? C5 C6 N4 C18 152.7(3) . . . . ? C5 C6 N4 Fe1 37.5(4) . . . . ? C26 C25 N5 C29 -0.5(6) . . . . ? C26 C25 N5 Fe2 -171.3(4) . . . . ? C28 C29 N5 C25 0.2(6) . . . . ? C30 C29 N5 C25 175.7(4) . . . . ? C28 C29 N5 Fe2 171.7(3) . . . . ? C30 C29 N5 Fe2 -12.7(5) . . . . ? C34 C35 N6 C31 -2.4(6) . . . . ? C36 C35 N6 C31 -177.7(4) . . . . ? C34 C35 N6 Fe2 -175.3(3) . . . . ? C36 C35 N6 Fe2 9.4(5) . . . . ? C32 C31 N6 C35 1.0(6) . . . . ? C32 C31 N6 Fe2 173.2(4) . . . . ? C38 C37 N7 C41 0.2(6) . . . . ? C38 C37 N7 Fe2 175.7(3) . . . . ? C40 C41 N7 C37 0.8(6) . . . . ? C42 C41 N7 C37 -174.8(4) . . . . ? C40 C41 N7 Fe2 -175.0(3) . . . . ? C42 C41 N7 Fe2 9.4(5) . . . . ? C29 C30 N8 C36 82.2(4) . . . . ? C29 C30 N8 C42 -154.8(4) . . . . ? C29 C30 N8 Fe2 -36.3(4) . . . . ? C35 C36 N8 C30 -100.2(5) . . . . ? C35 C36 N8 C42 135.9(4) . . . . ? C35 C36 N8 Fe2 18.1(5) . . . . ? C41 C42 N8 C30 156.5(4) . . . . ? C41 C42 N8 C36 -79.2(4) . . . . ? C41 C42 N8 Fe2 38.4(4) . . . . ? C21 C19 O1 Fe1 175.4(3) 3_655 . . . ? C20 C19 O1 Fe1 -5.0(4) . . . . ? C21 C20 O2 Fe1 -175.1(3) . . . . ? C19 C20 O2 Fe1 3.8(4) . . . . ? C24 C22 O4 Fe2 -179.1(3) 3_656 . . . ? C23 C22 O4 Fe2 0.0(4) . . . . ? C24 C23 O5 Fe2 178.1(3) . . . . ? C22 C23 O5 Fe2 -3.3(4) . . . . ? C11 N2 Fe1 O2 -179.0(3) . . . . ? C7 N2 Fe1 O2 5.1(4) . . . . ? C11 N2 Fe1 N3 83.8(3) . . . . ? C7 N2 Fe1 N3 -92.2(4) . . . . ? C11 N2 Fe1 N4 -0.2(3) . . . . ? C7 N2 Fe1 N4 -176.1(4) . . . . ? C11 N2 Fe1 O1 161(2) . . . . ? C7 N2 Fe1 O1 -14(3) . . . . ? C11 N2 Fe1 N1 -83.7(3) . . . . ? C7 N2 Fe1 N1 100.3(4) . . . . ? C20 O2 Fe1 N2 176.1(3) . . . . ? C20 O2 Fe1 N3 -94.5(3) . . . . ? C20 O2 Fe1 N4 111(6) . . . . ? C20 O2 Fe1 O1 -5.1(3) . . . . ? C20 O2 Fe1 N1 81.8(3) . . . . ? C17 N3 Fe1 N2 -101.1(3) . . . . ? C13 N3 Fe1 N2 76.6(3) . . . . ? C17 N3 Fe1 O2 165.4(3) . . . . ? C13 N3 Fe1 O2 -16.9(4) . . . . ? C17 N3 Fe1 N4 -15.2(3) . . . . ? C13 N3 Fe1 N4 162.5(4) . . . . ? C17 N3 Fe1 O1 82.2(3) . . . . ? C13 N3 Fe1 O1 -100.1(3) . . . . ? C17 N3 Fe1 N1 2.0(8) . . . . ? C13 N3 Fe1 N1 179.7(5) . . . . ? C12 N4 Fe1 N2 -2.3(3) . . . . ? C18 N4 Fe1 N2 119.0(3) . . . . ? C6 N4 Fe1 N2 -122.6(3) . . . . ? C12 N4 Fe1 O2 62(6) . . . . ? C18 N4 Fe1 O2 -176(100) . . . . ? C6 N4 Fe1 O2 -58(6) . . . . ? C12 N4 Fe1 N3 -91.6(3) . . . . ? C18 N4 Fe1 N3 29.6(3) . . . . ? C6 N4 Fe1 N3 148.0(3) . . . . ? C12 N4 Fe1 O1 178.8(3) . . . . ? C18 N4 Fe1 O1 -60.0(3) . . . . ? C6 N4 Fe1 O1 58.4(3) . . . . ? C12 N4 Fe1 N1 92.1(3) . . . . ? C18 N4 Fe1 N1 -146.6(3) . . . . ? C6 N4 Fe1 N1 -28.3(3) . . . . ? C19 O1 Fe1 N2 25(2) . . . . ? C19 O1 Fe1 O2 5.6(3) . . . . ? C19 O1 Fe1 N3 102.8(3) . . . . ? C19 O1 Fe1 N4 -173.3(3) . . . . ? C19 O1 Fe1 N1 -89.8(3) . . . . ? C1 N1 Fe1 N2 -82.4(4) . . . . ? C5 N1 Fe1 N2 98.8(3) . . . . ? C1 N1 Fe1 O2 11.6(4) . . . . ? C5 N1 Fe1 O2 -167.2(3) . . . . ? C1 N1 Fe1 N3 175.1(5) . . . . ? C5 N1 Fe1 N3 -3.7(7) . . . . ? C1 N1 Fe1 N4 -167.8(4) . . . . ? C5 N1 Fe1 N4 13.4(3) . . . . ? C1 N1 Fe1 O1 94.5(4) . . . . ? C5 N1 Fe1 O1 -84.3(3) . . . . ? C23 O5 Fe2 N6 -173.1(3) . . . . ? C23 O5 Fe2 O4 2.6(3) . . . . ? C23 O5 Fe2 N7 87.1(3) . . . . ? C23 O5 Fe2 N5 -87.5(3) . . . . ? C23 O5 Fe2 N8 172.5(6) . . . . ? C35 N6 Fe2 O5 -176.2(3) . . . . ? C31 N6 Fe2 O5 11.4(3) . . . . ? C35 N6 Fe2 O4 166.2(4) . . . . ? C31 N6 Fe2 O4 -6.2(7) . . . . ? C35 N6 Fe2 N7 -73.0(3) . . . . ? C31 N6 Fe2 N7 114.6(3) . . . . ? C35 N6 Fe2 N5 78.6(3) . . . . ? C31 N6 Fe2 N5 -93.8(4) . . . . ? C35 N6 Fe2 N8 0.8(3) . . . . ? C31 N6 Fe2 N8 -171.6(4) . . . . ? C22 O4 Fe2 O5 -1.3(3) . . . . ? C22 O4 Fe2 N6 16.7(6) . . . . ? C22 O4 Fe2 N7 -105.4(3) . . . . ? C22 O4 Fe2 N5 103.4(3) . . . . ? C22 O4 Fe2 N8 -179.1(3) . . . . ? C37 N7 Fe2 O5 2.2(3) . . . . ? C41 N7 Fe2 O5 177.7(3) . . . . ? C37 N7 Fe2 N6 -88.8(3) . . . . ? C41 N7 Fe2 N6 86.7(3) . . . . ? C37 N7 Fe2 O4 79.0(3) . . . . ? C41 N7 Fe2 O4 -105.5(3) . . . . ? C37 N7 Fe2 N5 171.2(3) . . . . ? C41 N7 Fe2 N5 -13.3(4) . . . . ? C37 N7 Fe2 N8 -165.8(3) . . . . ? C41 N7 Fe2 N8 9.7(3) . . . . ? C25 N5 Fe2 O5 -3.2(4) . . . . ? C29 N5 Fe2 O5 -174.1(3) . . . . ? C25 N5 Fe2 N6 84.4(3) . . . . ? C29 N5 Fe2 N6 -86.5(3) . . . . ? C25 N5 Fe2 O4 -81.4(3) . . . . ? C29 N5 Fe2 O4 107.7(3) . . . . ? C25 N5 Fe2 N7 -172.1(3) . . . . ? C29 N5 Fe2 N7 17.0(4) . . . . ? C25 N5 Fe2 N8 165.0(4) . . . . ? C29 N5 Fe2 N8 -5.9(3) . . . . ? C30 N8 Fe2 O5 125.5(6) . . . . ? C36 N8 Fe2 O5 4.4(8) . . . . ? C42 N8 Fe2 O5 -114.1(6) . . . . ? C30 N8 Fe2 N6 110.9(3) . . . . ? C36 N8 Fe2 N6 -10.2(3) . . . . ? C42 N8 Fe2 N6 -128.7(3) . . . . ? C30 N8 Fe2 O4 -65.2(3) . . . . ? C36 N8 Fe2 O4 173.7(3) . . . . ? C42 N8 Fe2 O4 55.2(3) . . . . ? C30 N8 Fe2 N7 -146.2(3) . . . . ? C36 N8 Fe2 N7 92.7(3) . . . . ? C42 N8 Fe2 N7 -25.8(3) . . . . ? C30 N8 Fe2 N5 22.6(3) . . . . ? C36 N8 Fe2 N5 -98.4(3) . . . . ? C42 N8 Fe2 N5 143.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.942 _refine_diff_density_min -0.421 _refine_diff_density_rms 0.101 # Attachment '295K_revised_.cif' data_sq _database_code_depnum_ccdc_archive 'CCDC 662711' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H38 B2 F8 Fe2 N8 O6' _chemical_formula_weight 1036.12 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 '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)/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 15.1900(7) _cell_length_b 21.5900(7) _cell_length_c 14.8180(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.5080(10) _cell_angle_gamma 90.00 _cell_volume 4837.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2112 _exptl_absorpt_coefficient_mu 0.683 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.815 _exptl_absorpt_correction_T_max 0.934 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Siemens SMART CCD Diffractometer' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 16750 _diffrn_reflns_av_R_equivalents 0.0906 _diffrn_reflns_av_sigmaI/netI 0.1716 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 26.04 _reflns_number_total 9416 _reflns_number_gt 3950 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1997)' _computing_publication_material SHELXL97 _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^)+(0.1725P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9416 _refine_ls_number_parameters 616 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1998 _refine_ls_R_factor_gt 0.1053 _refine_ls_wR_factor_ref 0.3367 _refine_ls_wR_factor_gt 0.3040 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.008 _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 0.16840(8) 0.39319(6) 0.14621(7) 0.0387(4) Uani 1 1 d . . . Fe2 Fe 0.18576(8) -0.10235(6) 0.13323(7) 0.0409(4) Uani 1 1 d . . . F1 F 0.3204(7) -0.4110(4) 0.3628(6) 0.140(3) Uani 1 1 d . . . F2 F 0.1855(5) -0.4006(5) 0.2932(5) 0.139(4) Uani 1 1 d . . . F3 F 0.2973(6) -0.3579(4) 0.2298(6) 0.130(3) Uani 1 1 d . . . F4 F 0.2527(6) -0.3200(4) 0.3622(5) 0.112(3) Uani 1 1 d . . . F5 F 0.5200(6) -0.2447(4) 0.6744(7) 0.133(3) Uani 1 1 d . . . F6 F 0.4360(7) -0.1900(5) 0.5804(8) 0.191(5) Uani 1 1 d . . . F7 F 0.5801(9) -0.1996(6) 0.5728(7) 0.225(7) Uani 1 1 d . . . F8 F 0.5289(6) -0.1426(4) 0.6776(6) 0.129(3) Uani 1 1 d . . . O1 O 0.1265(4) 0.4148(3) 0.0073(3) 0.0432(15) Uani 1 1 d . . . O2 O 0.0828(4) 0.4624(3) 0.1602(3) 0.0465(15) Uani 1 1 d . . . O3 O 0.0522(4) 0.4459(3) -0.1609(3) 0.0428(15) Uani 1 1 d . . . H3 H 0.0204 0.4585 -0.2050 0.064 Uiso 1 1 calc R . . O4 O 0.1309(4) -0.0808(3) -0.0025(3) 0.0422(14) Uani 1 1 d . . . O5 O 0.1004(4) -0.0334(3) 0.1534(3) 0.0425(15) Uani 1 1 d . . . O6 O -0.0344(4) 0.0534(3) 0.1663(3) 0.0443(15) Uani 1 1 d . . . H6 H -0.0831 0.0701 0.1603 0.066 Uiso 1 1 calc R . . B1 B 0.2615(10) -0.3735(7) 0.3146(9) 0.074(4) Uani 1 1 d . . . B2 B 0.5151(9) -0.1930(7) 0.6232(9) 0.070(4) Uani 1 1 d . . . N1 N 0.0752(5) 0.3174(3) 0.1331(4) 0.0432(18) Uani 1 1 d . . . N2 N 0.2054(5) 0.3853(4) 0.2873(4) 0.0466(19) Uani 1 1 d . . . N3 N 0.2942(5) 0.4340(4) 0.1365(5) 0.053(2) Uani 1 1 d . . . N4 N 0.2538(5) 0.3111(4) 0.1452(5) 0.051(2) Uani 1 1 d . . . N5 N 0.3159(5) -0.0586(4) 0.1223(5) 0.0480(19) Uani 1 1 d . . . N6 N 0.2245(5) -0.1094(3) 0.2757(4) 0.0376(16) Uani 1 1 d . . . N7 N 0.0983(5) -0.1829(4) 0.1242(4) 0.0472(19) Uani 1 1 d . . . N8 N 0.2795(5) -0.1821(3) 0.1334(4) 0.0423(18) Uani 1 1 d . . . C1 C -0.0128(7) 0.3208(5) 0.1426(6) 0.055(3) Uani 1 1 d . . . H1 H -0.0353 0.3588 0.1588 0.066 Uiso 1 1 calc R . . C2 C -0.0685(7) 0.2740(6) 0.1305(7) 0.065(3) Uani 1 1 d . . . H2 H -0.1290 0.2798 0.1322 0.078 Uiso 1 1 calc R . . C3 C -0.0342(8) 0.2159(7) 0.1151(7) 0.075(4) Uani 1 1 d . . . H3A H -0.0707 0.1812 0.1132 0.090 Uiso 1 1 calc R . . C4 C 0.0555(9) 0.2093(5) 0.1024(7) 0.076(4) Uani 1 1 d . . . H4 H 0.0787 0.1712 0.0874 0.091 Uiso 1 1 calc R . . C5 C 0.1089(7) 0.2620(5) 0.1130(5) 0.052(3) Uani 1 1 d . . . C6 C 0.2033(7) 0.2619(4) 0.0945(7) 0.060(3) Uani 1 1 d . . . H6A H 0.2292 0.2220 0.1112 0.072 Uiso 1 1 calc R . . H6B H 0.2070 0.2679 0.0301 0.072 Uiso 1 1 calc R . . C7 C 0.1882(7) 0.4259(5) 0.3487(6) 0.065(3) Uani 1 1 d . . . H7 H 0.1466 0.4564 0.3319 0.077 Uiso 1 1 calc R . . C8 C 0.2279(8) 0.4266(6) 0.4374(7) 0.082(4) Uani 1 1 d . . . H8 H 0.2173 0.4582 0.4777 0.099 Uiso 1 1 calc R . . C9 C 0.2849(7) 0.3767(6) 0.4625(6) 0.073(3) Uani 1 1 d . . . H9 H 0.3109 0.3735 0.5217 0.087 Uiso 1 1 calc R . . C10 C 0.3022(6) 0.3323(5) 0.3984(6) 0.057(3) Uani 1 1 d . . . H10 H 0.3397 0.2992 0.4141 0.068 Uiso 1 1 calc R . . C11 C 0.2616(5) 0.3385(4) 0.3093(5) 0.041(2) Uani 1 1 d . . . C12 C 0.2759(7) 0.2920(5) 0.2401(6) 0.064(3) Uani 1 1 d . . . H12A H 0.2411 0.2556 0.2514 0.076 Uiso 1 1 calc R . . H12B H 0.3377 0.2798 0.2475 0.076 Uiso 1 1 calc R . . C13 C 0.3159(8) 0.4954(6) 0.1516(7) 0.070(3) Uani 1 1 d . . . H13 H 0.2722 0.5227 0.1666 0.085 Uiso 1 1 calc R . . C14 C 0.3978(10) 0.5172(8) 0.1454(9) 0.095(5) Uani 1 1 d . . . H14 H 0.4089 0.5594 0.1521 0.114 Uiso 1 1 calc R . . C15 C 0.4649(11) 0.4782(10) 0.1295(11) 0.119(6) Uani 1 1 d . . . H15 H 0.5227 0.4925 0.1300 0.143 Uiso 1 1 calc R . . C16 C 0.4443(9) 0.4166(9) 0.1124(10) 0.113(6) Uani 1 1 d . . . H16 H 0.4881 0.3899 0.0960 0.136 Uiso 1 1 calc R . . C17 C 0.3599(7) 0.3938(7) 0.1191(7) 0.073(3) Uani 1 1 d . . . C18 C 0.3325(8) 0.3284(6) 0.1025(8) 0.081(4) Uani 1 1 d . . . H18A H 0.3215 0.3218 0.0376 0.097 Uiso 1 1 calc R . . H18B H 0.3809 0.3014 0.1249 0.097 Uiso 1 1 calc R . . C19 C 0.0671(5) 0.4545(4) 0.0011(5) 0.0348(19) Uani 1 1 d . . . C20 C 0.0412(5) 0.4825(4) 0.0874(4) 0.0320(19) Uani 1 1 d . . . C21 C 0.0258(5) 0.4722(4) -0.0833(5) 0.0338(19) Uani 1 1 d . . . C22 C 0.0671(5) -0.0434(4) -0.0051(5) 0.0343(19) Uani 1 1 d . . . C23 C 0.0492(5) -0.0150(4) 0.0849(5) 0.0341(19) Uani 1 1 d . . . C24 C -0.0176(5) 0.0273(4) 0.0870(4) 0.0302(18) Uani 1 1 d . . . C25 C 0.3329(8) -0.0002(6) 0.1435(7) 0.070(3) Uani 1 1 d . . . H25 H 0.2872 0.0261 0.1563 0.084 Uiso 1 1 calc R . . C26 C 0.4159(12) 0.0213(7) 0.1467(9) 0.104(5) Uani 1 1 d . . . H26 H 0.4264 0.0627 0.1616 0.125 Uiso 1 1 calc R . . C27 C 0.4867(10) -0.0158(8) 0.1287(9) 0.097(4) Uani 1 1 d . . . H27 H 0.5436 0.0001 0.1292 0.117 Uiso 1 1 calc R . . C28 C 0.4685(8) -0.0785(7) 0.1098(8) 0.083(4) Uani 1 1 d . . . H28 H 0.5130 -0.1063 0.0987 0.099 Uiso 1 1 calc R . . C29 C 0.3795(7) -0.0974(5) 0.1084(6) 0.053(2) Uani 1 1 d . . . C30 C 0.3518(7) -0.1612(5) 0.0830(7) 0.060(3) Uani 1 1 d . . . H30A H 0.3330 -0.1626 0.0186 0.072 Uiso 1 1 calc R . . H30B H 0.4017 -0.1889 0.0948 0.072 Uiso 1 1 calc R . . C31 C 0.2024(6) -0.0692(5) 0.3386(5) 0.052(3) Uani 1 1 d . . . H31 H 0.1620 -0.0380 0.3215 0.062 Uiso 1 1 calc R . . C32 C 0.2371(8) -0.0725(5) 0.4267(6) 0.073(4) Uani 1 1 d . . . H32 H 0.2216 -0.0430 0.4681 0.088 Uiso 1 1 calc R . . C33 C 0.2953(8) -0.1194(6) 0.4548(7) 0.082(4) Uani 1 1 d . . . H33 H 0.3164 -0.1240 0.5154 0.098 Uiso 1 1 calc R . . C34 C 0.3212(6) -0.1599(5) 0.3879(6) 0.058(3) Uani 1 1 d . . . H34 H 0.3621 -0.1912 0.4031 0.070 Uiso 1 1 calc R . . C35 C 0.2848(6) -0.1525(4) 0.2984(5) 0.038(2) Uani 1 1 d . . . C36 C 0.3086(6) -0.1995(5) 0.2301(5) 0.052(3) Uani 1 1 d . . . H36A H 0.2818 -0.2388 0.2434 0.062 Uiso 1 1 calc R . . H36B H 0.3722 -0.2051 0.2364 0.062 Uiso 1 1 calc R . . C37 C 0.0122(7) -0.1835(5) 0.1352(6) 0.060(3) Uani 1 1 d . . . H37 H -0.0143 -0.1454 0.1445 0.072 Uiso 1 1 calc R . . C38 C -0.0405(7) -0.2342(7) 0.1341(6) 0.071(4) Uani 1 1 d . . . H38 H -0.1007 -0.2309 0.1401 0.085 Uiso 1 1 calc R . . C39 C -0.0001(9) -0.2921(7) 0.1236(8) 0.087(4) Uani 1 1 d . . . H39 H -0.0322 -0.3287 0.1251 0.105 Uiso 1 1 calc R . . C40 C 0.0920(7) -0.2927(5) 0.1104(6) 0.062(3) Uani 1 1 d . . . H40 H 0.1208 -0.3299 0.1016 0.074 Uiso 1 1 calc R . . C41 C 0.1365(7) -0.2386(5) 0.1110(6) 0.054(3) Uani 1 1 d . . . C42 C 0.2309(6) -0.2352(4) 0.0881(6) 0.057(3) Uani 1 1 d . . . H42A H 0.2610 -0.2734 0.1065 0.068 Uiso 1 1 calc R . . H42B H 0.2315 -0.2311 0.0230 0.068 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0424(8) 0.0411(8) 0.0314(6) 0.0013(5) -0.0018(5) 0.0140(6) Fe2 0.0474(8) 0.0423(8) 0.0312(7) 0.0019(5) -0.0047(5) 0.0185(6) F1 0.162(9) 0.114(7) 0.137(7) 0.033(5) -0.017(6) 0.038(6) F2 0.098(6) 0.199(10) 0.125(7) -0.010(6) 0.043(5) -0.088(6) F3 0.138(7) 0.109(7) 0.158(7) 0.014(5) 0.084(6) -0.010(6) F4 0.157(7) 0.088(6) 0.091(5) -0.023(4) 0.020(5) 0.001(5) F5 0.106(6) 0.108(7) 0.179(8) 0.047(6) -0.021(6) 0.004(5) F6 0.169(9) 0.135(9) 0.239(11) 0.002(8) -0.139(9) 0.042(7) F7 0.299(16) 0.226(14) 0.181(10) -0.004(9) 0.178(11) 0.004(12) F8 0.119(7) 0.109(7) 0.154(7) -0.065(6) -0.001(5) 0.013(5) O1 0.044(4) 0.050(4) 0.036(3) -0.002(3) 0.005(2) 0.026(3) O2 0.055(4) 0.053(4) 0.032(3) -0.001(3) 0.007(3) 0.014(3) O3 0.053(4) 0.051(4) 0.025(3) -0.007(3) 0.001(2) 0.019(3) O4 0.047(4) 0.046(4) 0.034(3) -0.003(3) 0.000(2) 0.018(3) O5 0.053(4) 0.049(4) 0.024(3) -0.001(2) -0.007(2) 0.030(3) O6 0.055(4) 0.054(4) 0.024(3) 0.001(2) 0.005(2) 0.025(3) B1 0.084(11) 0.078(11) 0.060(8) 0.020(7) 0.014(7) -0.002(9) B2 0.075(9) 0.070(10) 0.063(8) 0.006(7) -0.012(7) 0.014(8) N1 0.058(5) 0.039(5) 0.030(4) -0.005(3) -0.011(3) 0.000(4) N2 0.057(5) 0.050(5) 0.033(4) 0.003(3) 0.001(3) -0.001(4) N3 0.064(6) 0.052(6) 0.041(4) -0.001(4) -0.004(4) -0.008(5) N4 0.053(5) 0.044(5) 0.054(5) -0.012(4) -0.004(4) 0.013(4) N5 0.051(5) 0.048(6) 0.044(4) 0.007(4) 0.000(3) 0.005(4) N6 0.049(4) 0.027(4) 0.034(4) 0.004(3) -0.008(3) 0.010(3) N7 0.050(5) 0.057(6) 0.035(4) 0.000(3) 0.007(3) 0.009(4) N8 0.045(4) 0.035(4) 0.045(4) -0.011(3) -0.004(3) 0.010(3) C1 0.056(7) 0.059(7) 0.047(5) -0.003(5) -0.007(4) 0.006(6) C2 0.052(7) 0.078(9) 0.064(7) -0.001(6) 0.003(5) -0.007(7) C3 0.062(8) 0.103(11) 0.055(6) 0.028(7) -0.018(5) -0.024(7) C4 0.112(11) 0.038(7) 0.071(7) -0.007(5) -0.028(7) -0.002(7) C5 0.070(7) 0.053(7) 0.032(5) 0.000(4) 0.002(4) 0.013(6) C6 0.080(8) 0.039(6) 0.062(6) -0.019(5) 0.009(5) 0.008(5) C7 0.062(7) 0.100(9) 0.033(5) 0.009(5) 0.015(4) 0.041(6) C8 0.105(10) 0.087(9) 0.054(7) -0.016(6) 0.006(6) 0.039(8) C9 0.082(8) 0.099(10) 0.031(5) -0.015(5) -0.026(5) 0.026(7) C10 0.055(6) 0.073(7) 0.041(5) 0.012(5) 0.001(4) 0.024(5) C11 0.027(5) 0.049(6) 0.044(5) 0.011(4) -0.006(4) 0.012(4) C12 0.068(7) 0.047(7) 0.072(7) -0.010(5) -0.015(5) 0.029(5) C13 0.084(9) 0.064(8) 0.060(6) 0.019(6) -0.007(5) -0.009(7) C14 0.084(10) 0.099(12) 0.097(10) 0.025(8) -0.012(8) -0.047(9) C15 0.076(11) 0.131(17) 0.149(14) -0.012(12) 0.002(10) -0.049(11) C16 0.055(9) 0.178(19) 0.107(11) -0.014(11) 0.007(7) -0.012(10) C17 0.053(7) 0.111(11) 0.057(6) 0.004(6) 0.014(5) 0.002(7) C18 0.076(8) 0.073(9) 0.100(9) -0.004(7) 0.043(7) 0.012(7) C19 0.045(5) 0.023(5) 0.036(4) -0.004(3) 0.000(4) -0.001(4) C20 0.040(5) 0.037(5) 0.018(4) 0.005(3) 0.000(3) -0.011(4) C21 0.043(5) 0.032(5) 0.026(4) -0.003(3) 0.000(3) 0.010(4) C22 0.032(4) 0.029(5) 0.040(4) 0.005(4) -0.006(3) 0.010(4) C23 0.042(5) 0.028(5) 0.032(4) 0.000(3) 0.000(3) -0.001(4) C24 0.036(5) 0.032(5) 0.021(4) 0.004(3) -0.004(3) 0.001(4) C25 0.075(9) 0.066(9) 0.067(7) 0.013(6) 0.001(6) 0.000(7) C26 0.143(15) 0.070(10) 0.093(10) -0.001(8) -0.020(10) -0.010(11) C27 0.070(9) 0.109(13) 0.110(11) 0.012(9) -0.007(8) -0.037(9) C28 0.047(7) 0.088(11) 0.111(9) 0.004(8) -0.005(6) -0.004(7) C29 0.059(6) 0.051(7) 0.046(5) -0.005(4) -0.002(4) 0.014(6) C30 0.062(7) 0.063(7) 0.058(6) 0.004(5) 0.018(5) 0.014(6) C31 0.056(6) 0.068(7) 0.029(4) -0.001(4) -0.004(4) 0.034(5) C32 0.107(9) 0.071(8) 0.037(5) -0.018(5) -0.011(5) 0.043(7) C33 0.107(10) 0.084(9) 0.049(6) -0.023(6) -0.023(6) 0.039(8) C34 0.062(7) 0.069(7) 0.043(5) 0.001(5) 0.000(4) 0.021(5) C35 0.048(5) 0.038(5) 0.027(4) 0.000(4) -0.002(4) -0.006(4) C36 0.062(6) 0.058(7) 0.034(5) -0.007(4) -0.008(4) 0.025(5) C37 0.066(7) 0.067(8) 0.044(5) -0.003(5) -0.002(5) 0.004(6) C38 0.053(7) 0.111(11) 0.051(6) 0.000(6) 0.017(5) -0.025(7) C39 0.095(10) 0.089(11) 0.077(8) 0.003(7) 0.002(7) -0.040(9) C40 0.069(8) 0.060(8) 0.058(6) -0.011(5) 0.011(5) -0.012(6) C41 0.061(7) 0.054(7) 0.049(5) -0.008(5) 0.008(5) 0.004(6) C42 0.065(7) 0.044(6) 0.059(6) -0.009(5) -0.005(5) 0.018(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O2 2.004(6) . ? Fe1 N2 2.120(6) . ? Fe1 N3 2.121(8) . ? Fe1 O1 2.146(5) . ? Fe1 N1 2.161(7) . ? Fe1 N4 2.198(7) . ? Fe2 O5 2.016(5) . ? Fe2 N6 2.141(6) . ? Fe2 O4 2.153(5) . ? Fe2 N7 2.185(8) . ? Fe2 N5 2.211(8) . ? Fe2 N8 2.233(7) . ? F1 B1 1.358(16) . ? F2 B1 1.306(16) . ? F3 B1 1.456(14) . ? F4 B1 1.366(16) . ? F5 B2 1.349(15) . ? F6 B2 1.306(15) . ? F7 B2 1.301(16) . ? F8 B2 1.357(15) . ? O1 C19 1.242(9) . ? O2 C20 1.272(8) . ? O3 C21 1.376(8) . ? O3 H3 0.8200 . ? O4 C22 1.259(9) . ? O5 C23 1.280(9) . ? O6 C24 1.349(8) . ? O6 H6 0.8200 . ? N1 C5 1.345(11) . ? N1 C1 1.359(11) . ? N2 C7 1.307(11) . ? N2 C11 1.343(10) . ? N3 C17 1.366(13) . ? N3 C13 1.379(13) . ? N4 C18 1.455(12) . ? N4 C12 1.472(12) . ? N4 C6 1.473(11) . ? N5 C29 1.310(11) . ? N5 C25 1.319(13) . ? N6 C35 1.326(10) . ? N6 C31 1.340(10) . ? N7 C37 1.335(12) . ? N7 C41 1.356(12) . ? N8 C30 1.458(11) . ? N8 C42 1.488(11) . ? N8 C36 1.506(10) . ? C1 C2 1.319(14) . ? C1 H1 0.9300 . ? C2 C3 1.386(16) . ? C2 H2 0.9300 . ? C3 C4 1.399(15) . ? C3 H3A 0.9300 . ? C4 C5 1.398(14) . ? C4 H4 0.9300 . ? C5 C6 1.485(14) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.392(13) . ? C7 H7 0.9300 . ? C8 C9 1.409(15) . ? C8 H8 0.9300 . ? C9 C10 1.392(13) . ? C9 H9 0.9300 . ? C10 C11 1.409(11) . ? C10 H10 0.9300 . ? C11 C12 1.466(12) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.342(16) . ? C13 H13 0.9300 . ? C14 C15 1.36(2) . ? C14 H14 0.9300 . ? C15 C16 1.38(2) . ? C15 H15 0.9300 . ? C16 C17 1.385(17) . ? C16 H16 0.9300 . ? C17 C18 1.486(17) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C21 1.397(10) . ? C19 C20 1.501(10) . ? C20 C21 1.409(11) 3_565 ? C21 C20 1.409(11) 3_565 ? C22 C24 1.409(9) 3 ? C22 C23 1.516(10) . ? C23 C24 1.369(11) . ? C24 C22 1.409(9) 3 ? C25 C26 1.340(18) . ? C25 H25 0.9300 . ? C26 C27 1.388(19) . ? C26 H26 0.9300 . ? C27 C28 1.404(18) . ? C27 H27 0.9300 . ? C28 C29 1.409(15) . ? C28 H28 0.9300 . ? C29 C30 1.478(14) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.361(12) . ? C31 H31 0.9300 . ? C32 C33 1.382(14) . ? C32 H32 0.9300 . ? C33 C34 1.406(13) . ? C33 H33 0.9300 . ? C34 C35 1.396(11) . ? C34 H34 0.9300 . ? C35 C36 1.501(11) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 C38 1.355(15) . ? C37 H37 0.9300 . ? C38 C39 1.407(17) . ? C38 H38 0.9300 . ? C39 C40 1.431(16) . ? C39 H39 0.9300 . ? C40 C41 1.350(14) . ? C40 H40 0.9300 . ? C41 C42 1.507(13) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? 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 N2 94.1(3) . . ? O2 Fe1 N3 107.1(3) . . ? N2 Fe1 N3 86.9(3) . . ? O2 Fe1 O1 78.5(2) . . ? N2 Fe1 O1 171.7(3) . . ? N3 Fe1 O1 91.7(2) . . ? O2 Fe1 N1 98.5(3) . . ? N2 Fe1 N1 97.9(3) . . ? N3 Fe1 N1 153.5(3) . . ? O1 Fe1 N1 87.0(2) . . ? O2 Fe1 N4 172.4(3) . . ? N2 Fe1 N4 80.8(3) . . ? N3 Fe1 N4 78.4(3) . . ? O1 Fe1 N4 106.9(2) . . ? N1 Fe1 N4 76.7(3) . . ? O5 Fe2 N6 91.5(2) . . ? O5 Fe2 O4 77.4(2) . . ? N6 Fe2 O4 168.9(2) . . ? O5 Fe2 N7 101.6(3) . . ? N6 Fe2 N7 96.4(3) . . ? O4 Fe2 N7 86.4(2) . . ? O5 Fe2 N5 106.7(3) . . ? N6 Fe2 N5 86.5(3) . . ? O4 Fe2 N5 96.2(2) . . ? N7 Fe2 N5 151.4(3) . . ? O5 Fe2 N8 171.2(2) . . ? N6 Fe2 N8 80.2(2) . . ? O4 Fe2 N8 110.9(2) . . ? N7 Fe2 N8 76.7(3) . . ? N5 Fe2 N8 75.8(3) . . ? C19 O1 Fe1 111.6(4) . . ? C20 O2 Fe1 116.2(5) . . ? C21 O3 H3 109.5 . . ? C22 O4 Fe2 113.2(4) . . ? C23 O5 Fe2 117.5(5) . . ? C24 O6 H6 109.5 . . ? F2 B1 F1 112.5(13) . . ? F2 B1 F4 112.1(13) . . ? F1 B1 F4 109.0(12) . . ? F2 B1 F3 106.8(11) . . ? F1 B1 F3 108.1(12) . . ? F4 B1 F3 108.3(11) . . ? F7 B2 F6 116.1(13) . . ? F7 B2 F5 103.2(12) . . ? F6 B2 F5 108.2(13) . . ? F7 B2 F8 110.3(13) . . ? F6 B2 F8 109.4(12) . . ? F5 B2 F8 109.4(11) . . ? C5 N1 C1 118.1(8) . . ? C5 N1 Fe1 115.7(7) . . ? C1 N1 Fe1 126.3(7) . . ? C7 N2 C11 120.1(7) . . ? C7 N2 Fe1 125.5(6) . . ? C11 N2 Fe1 113.7(5) . . ? C17 N3 C13 118.3(10) . . ? C17 N3 Fe1 115.4(7) . . ? C13 N3 Fe1 126.2(8) . . ? C18 N4 C12 111.5(8) . . ? C18 N4 C6 111.9(8) . . ? C12 N4 C6 110.2(8) . . ? C18 N4 Fe1 107.8(7) . . ? C12 N4 Fe1 107.5(5) . . ? C6 N4 Fe1 107.8(5) . . ? C29 N5 C25 121.2(9) . . ? C29 N5 Fe2 114.6(7) . . ? C25 N5 Fe2 123.1(8) . . ? C35 N6 C31 119.4(6) . . ? C35 N6 Fe2 114.7(5) . . ? C31 N6 Fe2 125.2(5) . . ? C37 N7 C41 116.6(9) . . ? C37 N7 Fe2 126.6(7) . . ? C41 N7 Fe2 116.7(6) . . ? C30 N8 C42 111.8(7) . . ? C30 N8 C36 113.5(7) . . ? C42 N8 C36 109.0(7) . . ? C30 N8 Fe2 105.8(5) . . ? C42 N8 Fe2 107.7(5) . . ? C36 N8 Fe2 108.8(5) . . ? C2 C1 N1 124.6(10) . . ? C2 C1 H1 117.7 . . ? N1 C1 H1 117.7 . . ? C1 C2 C3 118.0(11) . . ? C1 C2 H2 121.0 . . ? C3 C2 H2 121.0 . . ? C2 C3 C4 120.0(11) . . ? C2 C3 H3A 120.0 . . ? C4 C3 H3A 120.0 . . ? C5 C4 C3 117.7(11) . . ? C5 C4 H4 121.2 . . ? C3 C4 H4 121.2 . . ? N1 C5 C4 121.3(10) . . ? N1 C5 C6 115.9(9) . . ? C4 C5 C6 122.6(10) . . ? N4 C6 C5 111.7(8) . . ? N4 C6 H6A 109.3 . . ? C5 C6 H6A 109.3 . . ? N4 C6 H6B 109.3 . . ? C5 C6 H6B 109.3 . . ? H6A C6 H6B 107.9 . . ? N2 C7 C8 124.5(9) . . ? N2 C7 H7 117.7 . . ? C8 C7 H7 117.7 . . ? C7 C8 C9 116.1(9) . . ? C7 C8 H8 122.0 . . ? C9 C8 H8 122.0 . . ? C10 C9 C8 119.8(8) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C10 C11 118.7(9) . . ? C9 C10 H10 120.6 . . ? C11 C10 H10 120.6 . . ? N2 C11 C10 120.5(8) . . ? N2 C11 C12 118.7(7) . . ? C10 C11 C12 120.7(8) . . ? C11 C12 N4 116.1(8) . . ? C11 C12 H12A 108.3 . . ? N4 C12 H12A 108.3 . . ? C11 C12 H12B 108.3 . . ? N4 C12 H12B 108.3 . . ? H12A C12 H12B 107.4 . . ? C14 C13 N3 122.3(13) . . ? C14 C13 H13 118.8 . . ? N3 C13 H13 118.8 . . ? C13 C14 C15 120.7(15) . . ? C13 C14 H14 119.7 . . ? C15 C14 H14 119.7 . . ? C14 C15 C16 117.8(14) . . ? C14 C15 H15 121.1 . . ? C16 C15 H15 121.1 . . ? C15 C16 C17 121.5(15) . . ? C15 C16 H16 119.3 . . ? C17 C16 H16 119.3 . . ? N3 C17 C16 119.1(14) . . ? N3 C17 C18 115.9(10) . . ? C16 C17 C18 124.9(13) . . ? N4 C18 C17 113.6(9) . . ? N4 C18 H18A 108.8 . . ? C17 C18 H18A 108.8 . . ? N4 C18 H18B 108.8 . . ? C17 C18 H18B 108.8 . . ? H18A C18 H18B 107.7 . . ? O1 C19 C21 121.1(7) . . ? O1 C19 C20 117.5(7) . . ? C21 C19 C20 121.4(7) . . ? O2 C20 C21 124.9(7) . 3_565 ? O2 C20 C19 115.8(7) . . ? C21 C20 C19 119.3(6) 3_565 . ? O3 C21 C19 119.6(7) . . ? O3 C21 C20 121.2(6) . 3_565 ? C19 C21 C20 119.3(6) . 3_565 ? O4 C22 C24 122.0(7) . 3 ? O4 C22 C23 115.8(6) . . ? C24 C22 C23 122.2(7) 3 . ? O5 C23 C24 125.7(7) . . ? O5 C23 C22 115.2(7) . . ? C24 C23 C22 119.1(6) . . ? O6 C24 C23 120.1(6) . . ? O6 C24 C22 121.2(7) . 3 ? C23 C24 C22 118.7(7) . 3 ? N5 C25 C26 120.1(13) . . ? N5 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C25 C26 C27 122.4(14) . . ? C25 C26 H26 118.8 . . ? C27 C26 H26 118.8 . . ? C26 C27 C28 117.0(12) . . ? C26 C27 H27 121.5 . . ? C28 C27 H27 121.5 . . ? C27 C28 C29 116.9(12) . . ? C27 C28 H28 121.6 . . ? C29 C28 H28 121.6 . . ? N5 C29 C28 122.2(10) . . ? N5 C29 C30 116.0(9) . . ? C28 C29 C30 121.5(10) . . ? N8 C30 C29 111.6(8) . . ? N8 C30 H30A 109.3 . . ? C29 C30 H30A 109.3 . . ? N8 C30 H30B 109.3 . . ? C29 C30 H30B 109.3 . . ? H30A C30 H30B 108.0 . . ? N6 C31 C32 122.2(8) . . ? N6 C31 H31 118.9 . . ? C32 C31 H31 118.9 . . ? C31 C32 C33 120.3(9) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.9 . . ? C32 C33 C34 117.3(9) . . ? C32 C33 H33 121.4 . . ? C34 C33 H33 121.4 . . ? C35 C34 C33 119.1(9) . . ? C35 C34 H34 120.5 . . ? C33 C34 H34 120.5 . . ? N6 C35 C34 121.5(8) . . ? N6 C35 C36 120.5(7) . . ? C34 C35 C36 117.7(8) . . ? C35 C36 N8 113.9(7) . . ? C35 C36 H36A 108.8 . . ? N8 C36 H36A 108.8 . . ? C35 C36 H36B 108.8 . . ? N8 C36 H36B 108.8 . . ? H36A C36 H36B 107.7 . . ? N7 C37 C38 126.2(11) . . ? N7 C37 H37 116.9 . . ? C38 C37 H37 116.9 . . ? C37 C38 C39 117.1(11) . . ? C37 C38 H38 121.4 . . ? C39 C38 H38 121.4 . . ? C38 C39 C40 117.8(11) . . ? C38 C39 H39 121.1 . . ? C40 C39 H39 121.1 . . ? C41 C40 C39 119.1(11) . . ? C41 C40 H40 120.4 . . ? C39 C40 H40 120.4 . . ? C40 C41 N7 123.2(10) . . ? C40 C41 C42 121.9(9) . . ? N7 C41 C42 114.7(9) . . ? N8 C42 C41 112.2(7) . . ? N8 C42 H42A 109.2 . . ? C41 C42 H42A 109.2 . . ? N8 C42 H42B 109.2 . . ? C41 C42 H42B 109.2 . . ? H42A C42 H42B 107.9 . . ? 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 C19 -5.0(6) . . . . ? N2 Fe1 O1 C19 -32(2) . . . . ? N3 Fe1 O1 C19 -112.1(6) . . . . ? N1 Fe1 O1 C19 94.4(6) . . . . ? N4 Fe1 O1 C19 169.5(6) . . . . ? N2 Fe1 O2 C20 -178.8(6) . . . . ? N3 Fe1 O2 C20 93.2(6) . . . . ? O1 Fe1 O2 C20 4.9(5) . . . . ? N1 Fe1 O2 C20 -80.2(6) . . . . ? N4 Fe1 O2 C20 -130.9(18) . . . . ? O5 Fe2 O4 C22 -8.3(6) . . . . ? N6 Fe2 O4 C22 -10.5(16) . . . . ? N7 Fe2 O4 C22 94.5(6) . . . . ? N5 Fe2 O4 C22 -114.1(6) . . . . ? N8 Fe2 O4 C22 168.8(6) . . . . ? N6 Fe2 O5 C23 -172.6(6) . . . . ? O4 Fe2 O5 C23 7.8(6) . . . . ? N7 Fe2 O5 C23 -75.7(6) . . . . ? N5 Fe2 O5 C23 100.6(6) . . . . ? N8 Fe2 O5 C23 -153.8(15) . . . . ? O2 Fe1 N1 C5 173.5(5) . . . . ? N2 Fe1 N1 C5 -91.1(6) . . . . ? N3 Fe1 N1 C5 7.7(9) . . . . ? O1 Fe1 N1 C5 95.6(6) . . . . ? N4 Fe1 N1 C5 -12.5(5) . . . . ? O2 Fe1 N1 C1 -6.0(7) . . . . ? N2 Fe1 N1 C1 89.4(7) . . . . ? N3 Fe1 N1 C1 -171.7(6) . . . . ? O1 Fe1 N1 C1 -83.9(6) . . . . ? N4 Fe1 N1 C1 168.0(7) . . . . ? O2 Fe1 N2 C7 -14.0(8) . . . . ? N3 Fe1 N2 C7 92.9(9) . . . . ? O1 Fe1 N2 C7 12(2) . . . . ? N1 Fe1 N2 C7 -113.2(8) . . . . ? N4 Fe1 N2 C7 171.7(9) . . . . ? O2 Fe1 N2 C11 176.0(6) . . . . ? N3 Fe1 N2 C11 -77.1(6) . . . . ? O1 Fe1 N2 C11 -157.6(16) . . . . ? N1 Fe1 N2 C11 76.8(6) . . . . ? N4 Fe1 N2 C11 1.7(6) . . . . ? O2 Fe1 N3 C17 -174.8(6) . . . . ? N2 Fe1 N3 C17 91.8(7) . . . . ? O1 Fe1 N3 C17 -96.3(6) . . . . ? N1 Fe1 N3 C17 -9.6(10) . . . . ? N4 Fe1 N3 C17 10.6(6) . . . . ? O2 Fe1 N3 C13 9.5(8) . . . . ? N2 Fe1 N3 C13 -83.8(7) . . . . ? O1 Fe1 N3 C13 88.1(7) . . . . ? N1 Fe1 N3 C13 174.8(6) . . . . ? N4 Fe1 N3 C13 -165.1(8) . . . . ? O2 Fe1 N4 C18 -160.3(18) . . . . ? N2 Fe1 N4 C18 -111.7(7) . . . . ? N3 Fe1 N4 C18 -23.1(7) . . . . ? O1 Fe1 N4 C18 65.2(7) . . . . ? N1 Fe1 N4 C18 147.9(7) . . . . ? O2 Fe1 N4 C12 -40(2) . . . . ? N2 Fe1 N4 C12 8.5(6) . . . . ? N3 Fe1 N4 C12 97.2(7) . . . . ? O1 Fe1 N4 C12 -174.5(6) . . . . ? N1 Fe1 N4 C12 -91.9(6) . . . . ? O2 Fe1 N4 C6 79(2) . . . . ? N2 Fe1 N4 C6 127.3(6) . . . . ? N3 Fe1 N4 C6 -144.0(6) . . . . ? O1 Fe1 N4 C6 -55.7(6) . . . . ? N1 Fe1 N4 C6 26.9(6) . . . . ? O5 Fe2 N5 C29 -179.6(6) . . . . ? N6 Fe2 N5 C29 89.9(6) . . . . ? O4 Fe2 N5 C29 -100.9(6) . . . . ? N7 Fe2 N5 C29 -7.1(9) . . . . ? N8 Fe2 N5 C29 9.2(6) . . . . ? O5 Fe2 N5 C25 11.7(8) . . . . ? N6 Fe2 N5 C25 -78.8(7) . . . . ? O4 Fe2 N5 C25 90.4(7) . . . . ? N7 Fe2 N5 C25 -175.8(7) . . . . ? N8 Fe2 N5 C25 -159.5(8) . . . . ? O5 Fe2 N6 C35 179.8(6) . . . . ? O4 Fe2 N6 C35 -178.1(11) . . . . ? N7 Fe2 N6 C35 77.9(6) . . . . ? N5 Fe2 N6 C35 -73.6(6) . . . . ? N8 Fe2 N6 C35 2.6(6) . . . . ? O5 Fe2 N6 C31 -10.0(8) . . . . ? O4 Fe2 N6 C31 -7.9(18) . . . . ? N7 Fe2 N6 C31 -111.9(8) . . . . ? N5 Fe2 N6 C31 96.7(8) . . . . ? N8 Fe2 N6 C31 172.9(8) . . . . ? O5 Fe2 N7 C37 -3.4(7) . . . . ? N6 Fe2 N7 C37 89.4(7) . . . . ? O4 Fe2 N7 C37 -79.8(7) . . . . ? N5 Fe2 N7 C37 -176.1(6) . . . . ? N8 Fe2 N7 C37 167.7(7) . . . . ? O5 Fe2 N7 C41 -179.5(6) . . . . ? N6 Fe2 N7 C41 -86.7(6) . . . . ? O4 Fe2 N7 C41 104.1(6) . . . . ? N5 Fe2 N7 C41 7.8(9) . . . . ? N8 Fe2 N7 C41 -8.4(6) . . . . ? O5 Fe2 N8 C30 -135.7(16) . . . . ? N6 Fe2 N8 C30 -116.6(6) . . . . ? O4 Fe2 N8 C30 63.5(6) . . . . ? N7 Fe2 N8 C30 144.3(6) . . . . ? N5 Fe2 N8 C30 -27.7(6) . . . . ? O5 Fe2 N8 C42 104.6(17) . . . . ? N6 Fe2 N8 C42 123.6(6) . . . . ? O4 Fe2 N8 C42 -56.2(6) . . . . ? N7 Fe2 N8 C42 24.6(5) . . . . ? N5 Fe2 N8 C42 -147.5(6) . . . . ? O5 Fe2 N8 C36 -13(2) . . . . ? N6 Fe2 N8 C36 5.7(6) . . . . ? O4 Fe2 N8 C36 -174.2(5) . . . . ? N7 Fe2 N8 C36 -93.4(6) . . . . ? N5 Fe2 N8 C36 94.5(6) . . . . ? C5 N1 C1 C2 -2.4(13) . . . . ? Fe1 N1 C1 C2 177.0(7) . . . . ? N1 C1 C2 C3 6.2(15) . . . . ? C1 C2 C3 C4 -7.4(15) . . . . ? C2 C3 C4 C5 5.0(15) . . . . ? C1 N1 C5 C4 -0.2(12) . . . . ? Fe1 N1 C5 C4 -179.7(7) . . . . ? C1 N1 C5 C6 174.2(8) . . . . ? Fe1 N1 C5 C6 -5.3(9) . . . . ? C3 C4 C5 N1 -1.2(14) . . . . ? C3 C4 C5 C6 -175.3(9) . . . . ? C18 N4 C6 C5 -156.5(9) . . . . ? C12 N4 C6 C5 78.9(10) . . . . ? Fe1 N4 C6 C5 -38.1(9) . . . . ? N1 C5 C6 N4 30.0(11) . . . . ? C4 C5 C6 N4 -155.6(9) . . . . ? C11 N2 C7 C8 3.3(16) . . . . ? Fe1 N2 C7 C8 -166.1(9) . . . . ? N2 C7 C8 C9 -5.2(19) . . . . ? C7 C8 C9 C10 3.4(18) . . . . ? C8 C9 C10 C11 -0.1(17) . . . . ? C7 N2 C11 C10 0.4(14) . . . . ? Fe1 N2 C11 C10 171.0(7) . . . . ? C7 N2 C11 C12 176.9(9) . . . . ? Fe1 N2 C11 C12 -12.5(11) . . . . ? C9 C10 C11 N2 -1.9(14) . . . . ? C9 C10 C11 C12 -178.3(10) . . . . ? N2 C11 C12 N4 21.2(14) . . . . ? C10 C11 C12 N4 -162.3(9) . . . . ? C18 N4 C12 C11 100.4(10) . . . . ? C6 N4 C12 C11 -134.7(9) . . . . ? Fe1 N4 C12 C11 -17.5(11) . . . . ? C17 N3 C13 C14 3.3(15) . . . . ? Fe1 N3 C13 C14 178.8(8) . . . . ? N3 C13 C14 C15 -4.3(19) . . . . ? C13 C14 C15 C16 5(2) . . . . ? C14 C15 C16 C17 -6(2) . . . . ? C13 N3 C17 C16 -3.5(14) . . . . ? Fe1 N3 C17 C16 -179.5(9) . . . . ? C13 N3 C17 C18 -179.4(9) . . . . ? Fe1 N3 C17 C18 4.6(11) . . . . ? C15 C16 C17 N3 5(2) . . . . ? C15 C16 C17 C18 -179.6(13) . . . . ? C12 N4 C18 C17 -85.1(11) . . . . ? C6 N4 C18 C17 151.0(9) . . . . ? Fe1 N4 C18 C17 32.7(12) . . . . ? N3 C17 C18 N4 -26.1(14) . . . . ? C16 C17 C18 N4 158.2(11) . . . . ? Fe1 O1 C19 C21 -175.5(6) . . . . ? Fe1 O1 C19 C20 4.3(9) . . . . ? Fe1 O2 C20 C21 175.5(6) . . . 3_565 ? Fe1 O2 C20 C19 -4.3(9) . . . . ? O1 C19 C20 O2 -0.4(11) . . . . ? C21 C19 C20 O2 179.4(7) . . . . ? O1 C19 C20 C21 179.9(7) . . . 3_565 ? C21 C19 C20 C21 -0.3(13) . . . 3_565 ? O1 C19 C21 O3 -0.9(12) . . . . ? C20 C19 C21 O3 179.3(7) . . . . ? O1 C19 C21 C20 -179.9(8) . . . 3_565 ? C20 C19 C21 C20 0.3(13) . . . 3_565 ? Fe2 O4 C22 C24 -174.8(6) . . . 3 ? Fe2 O4 C22 C23 7.5(9) . . . . ? Fe2 O5 C23 C24 174.2(6) . . . . ? Fe2 O5 C23 C22 -6.4(9) . . . . ? O4 C22 C23 O5 -1.2(11) . . . . ? C24 C22 C23 O5 -178.9(7) 3 . . . ? O4 C22 C23 C24 178.2(7) . . . . ? C24 C22 C23 C24 0.6(13) 3 . . . ? O5 C23 C24 O6 -0.3(13) . . . . ? C22 C23 C24 O6 -179.7(7) . . . . ? O5 C23 C24 C22 178.9(8) . . . 3 ? C22 C23 C24 C22 -0.5(12) . . . 3 ? C29 N5 C25 C26 3.4(15) . . . . ? Fe2 N5 C25 C26 171.3(8) . . . . ? N5 C25 C26 C27 -0.3(19) . . . . ? C25 C26 C27 C28 -2(2) . . . . ? C26 C27 C28 C29 1.7(18) . . . . ? C25 N5 C29 C28 -3.8(14) . . . . ? Fe2 N5 C29 C28 -172.8(8) . . . . ? C25 N5 C29 C30 -178.6(8) . . . . ? Fe2 N5 C29 C30 12.5(10) . . . . ? C27 C28 C29 N5 1.2(16) . . . . ? C27 C28 C29 C30 175.7(10) . . . . ? C42 N8 C30 C29 160.3(8) . . . . ? C36 N8 C30 C29 -75.9(10) . . . . ? Fe2 N8 C30 C29 43.3(9) . . . . ? N5 C29 C30 N8 -39.2(11) . . . . ? C28 C29 C30 N8 146.0(9) . . . . ? C35 N6 C31 C32 -2.7(15) . . . . ? Fe2 N6 C31 C32 -172.6(8) . . . . ? N6 C31 C32 C33 -2.0(18) . . . . ? C31 C32 C33 C34 4.5(19) . . . . ? C32 C33 C34 C35 -2.6(18) . . . . ? C31 N6 C35 C34 4.7(13) . . . . ? Fe2 N6 C35 C34 175.5(7) . . . . ? C31 N6 C35 C36 177.9(8) . . . . ? Fe2 N6 C35 C36 -11.2(10) . . . . ? C33 C34 C35 N6 -2.0(15) . . . . ? C33 C34 C35 C36 -175.4(10) . . . . ? N6 C35 C36 N8 16.5(12) . . . . ? C34 C35 C36 N8 -170.0(8) . . . . ? C30 N8 C36 C35 105.0(9) . . . . ? C42 N8 C36 C35 -129.7(8) . . . . ? Fe2 N8 C36 C35 -12.5(9) . . . . ? C41 N7 C37 C38 -0.2(13) . . . . ? Fe2 N7 C37 C38 -176.3(7) . . . . ? N7 C37 C38 C39 2.4(15) . . . . ? C37 C38 C39 C40 -3.0(15) . . . . ? C38 C39 C40 C41 1.7(15) . . . . ? C39 C40 C41 N7 0.5(15) . . . . ? C39 C40 C41 C42 -173.6(9) . . . . ? C37 N7 C41 C40 -1.3(13) . . . . ? Fe2 N7 C41 C40 175.2(7) . . . . ? C37 N7 C41 C42 173.2(8) . . . . ? Fe2 N7 C41 C42 -10.3(10) . . . . ? C30 N8 C42 C41 -153.6(8) . . . . ? C36 N8 C42 C41 80.1(9) . . . . ? Fe2 N8 C42 C41 -37.8(9) . . . . ? C40 C41 C42 N8 -152.4(9) . . . . ? N7 C41 C42 N8 33.0(11) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.141 _refine_diff_density_min -0.502 _refine_diff_density_rms 0.119