data_feoepno3 data_publication _publ_contact_author_name 'W. Robert Scheidt' _publ_contact_author_address ; Department of Chemistry and Biochemistry University of Notre Dame, Notre Dame, IN 46556 USA ; _publ_contact_author_email 'Scheidt.1@nd.edu' _publ_requested_journal 'Polyhedron' loop_ _publ_author_name 'Graeme R. A. Wyllie' 'Orde Q. Munro' 'Charles E. Schulz' 'W. Robert Scheidt' #_publ_author_address ? _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C36 H44 Fe N5 O3' _chemical_formula_weight 650.61 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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)/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 13.209(3) _cell_length_b 13.774(3) _cell_length_c 19.258(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.50(3) _cell_angle_gamma 90.00 _cell_volume 3376.2(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 199 _cell_measurement_theta_min -20.5 _cell_measurement_theta_max 20.5 _exptl_crystal_description 'Eight-sided monoclinic rhomb' _exptl_crystal_colour 'Black' _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_density_diffrn 1.280 _exptl_crystal_density_method ? _exptl_crystal_F_000 1380 _exptl_absorpt_coefficient_mu 0.489 _exptl_absorpt_correction_type 'refdelf' _exptl_absorpt_correction_T_min 0.760 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf-Nonius FAST area-detector' _diffrn_measurement_method 'Ellipsoid-mask fitting' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 'No measureable crystal decay' _diffrn_reflns_number 25142 _diffrn_reflns_av_R_equivalents 0.0604 _diffrn_reflns_av_sigmaI/netI 0.0501 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 29.78 _reflns_number_total 8687 _reflns_number_observed 6164 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'MADNES' _computing_cell_refinement 'MADNES' _computing_data_reduction 'MADNES (Messerschmitt & Pflugrath, 1987)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'ORTEP-III (Burnett & Johnson, 1996)' _computing_publication_material 'SHELXL93' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+1.6990P] 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 ; Idealized with riding model. Aromatic C-H = 0.95 \%A. Aliphatic C-H = 0.99\%A. ; _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8685 _refine_ls_number_parameters 435 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0802 _refine_ls_R_factor_obs 0.0502 _refine_ls_wR_factor_all 0.1311 _refine_ls_wR_factor_obs 0.1140 _refine_ls_goodness_of_fit_all 1.028 _refine_ls_goodness_of_fit_obs 1.072 _refine_ls_restrained_S_all 1.030 _refine_ls_restrained_S_obs 1.072 _refine_ls_shift/esd_max 0.021 _refine_ls_shift/esd_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Fe(1 Fe 0.16334(2) 0.00442(2) 0.43149(2) 0.03177(9) Uani 1 d . . N(1) N 0.24593(14) -0.07105(13) 0.52031(9) 0.0358(4) Uani 1 d . . N(2) N 0.27193(13) 0.11305(13) 0.46105(9) 0.0329(4) Uani 1 d . . N(3) N 0.06061(13) 0.10483(13) 0.37456(10) 0.0355(4) Uani 1 d . . N(4) N 0.03544(13) -0.07956(13) 0.43268(10) 0.0367(4) Uani 1 d . . O(1) O 0.21758(13) -0.07109(13) 0.36260(9) 0.0481(4) Uani 1 d . . C(a1 C 0.2186(2) -0.1583(2) 0.54514(12) 0.0392(5) Uani 1 d . . C(a2 C 0.3482(2) -0.0541(2) 0.56005(11) 0.0369(5) Uani 1 d . . C(a3 C 0.3713(2) 0.1053(2) 0.50807(11) 0.0346(4) Uani 1 d . . C(a4 C 0.2684(2) 0.2024(2) 0.42951(11) 0.0354(4) Uani 1 d . . C(a5 C 0.0863(2) 0.1942(2) 0.35266(12) 0.0372(5) Uani 1 d . . C(a6 C -0.0424(2) 0.0890(2) 0.33618(12) 0.0394(5) Uani 1 d . . C(a7 C -0.0660(2) -0.0690(2) 0.38972(12) 0.0383(5) Uani 1 d . . C(a8 C 0.0362(2) -0.1663(2) 0.46801(12) 0.0409(5) Uani 1 d . . C(b1 C 0.3042(2) -0.1963(2) 0.60158(12) 0.0434(5) Uani 1 d . . C(b2 C 0.3844(2) -0.1317(2) 0.61070(12) 0.0431(5) Uani 1 d . . C(b3 C 0.4304(2) 0.1921(2) 0.50531(12) 0.0380(5) Uani 1 d . . C(b4 C 0.3667(2) 0.2527(2) 0.45689(12) 0.0390(5) Uani 1 d . . C(b5 C -0.0013(2) 0.2350(2) 0.29869(12) 0.0423(5) Uani 1 d . . C(b6 C -0.0807(2) 0.1690(2) 0.28806(13) 0.0432(5) Uani 1 d . . C(b7 C -0.1292(2) -0.1516(2) 0.39813(13) 0.0435(5) Uani 1 d . . C(b8 C -0.0656(2) -0.2126(2) 0.44601(13) 0.0443(5) Uani 1 d . . C(m1 C 0.4059(2) 0.0264(2) 0.55228(12) 0.0381(5) Uani 1 d . . H(m1 H 0.4755(2) 0.0279(2) 0.57968(12) 0.046 Uiso 1 calc R . C(m2 C 0.1825(2) 0.2391(2) 0.37840(12) 0.0399(5) Uani 1 d . . H(m2 H 0.1903(2) 0.2999(2) 0.35956(12) 0.048 Uiso 1 calc R . C(m3 C -0.1008(2) 0.0085(2) 0.34485(13) 0.0415(5) Uani 1 d . . H(m3 H -0.1705(2) 0.0068(2) 0.31758(13) 0.050 Uiso 1 calc R . C(m4 C 0.1213(2) -0.2025(2) 0.51982(13) 0.0446(5) Uani 1 d . . H(m4 H 0.1126(2) -0.2624(2) 0.53969(13) 0.054 Uiso 1 calc R . O(2) O 0.3019(2) -0.0828(2) 0.2821(2) 0.0984(9) Uani 1 d . . O(3) O 0.2383(2) 0.0536(2) 0.29943(13) 0.0800(7) Uani 1 d . . N(5) N 0.2554(2) -0.0317(2) 0.31345(11) 0.0477(5) Uani 1 d . . C(11 C 0.3006(2) -0.2900(2) 0.64072(15) 0.0549(6) Uani 1 d . . H(1a H 0.2335(2) -0.2942(2) 0.65217(15) 0.066 Uiso 1 calc R . H(1b H 0.3551(2) -0.2888(2) 0.68586(15) 0.066 Uiso 1 calc R . C(12 C 0.3147(3) -0.3800(2) 0.5992(2) 0.0859(11) Uani 1 d . . H(1c H 0.3109(22) -0.4366(3) 0.6275(7) 0.129 Uiso 1 calc R . H(1d H 0.3819(10) -0.3777(10) 0.5890(13) 0.129 Uiso 1 calc R . H(1e H 0.2602(13) -0.3827(11) 0.5548(7) 0.129 Uiso 1 calc R . C(21 C 0.4889(2) -0.1335(2) 0.6655(2) 0.0594(7) Uani 1 d . . H(2a H 0.5425(2) -0.1118(2) 0.6431(2) 0.071 Uiso 1 calc R . H(2b H 0.5053(2) -0.1998(2) 0.6816(2) 0.071 Uiso 1 calc R . C(22 C 0.4919(3) -0.0700(3) 0.7303(2) 0.0797(10) Uani 1 d . . H(2c H 0.5604(7) -0.0734(16) 0.7635(7) 0.119 Uiso 1 calc R . H(2d H 0.4403(15) -0.0923(13) 0.7535(9) 0.119 Uiso 1 calc R . H(2e H 0.4768(22) -0.0040(5) 0.7148(2) 0.119 Uiso 1 calc R . C(31 C 0.5380(2) 0.2128(2) 0.55310(14) 0.0504(6) Uani 1 d . . H(3a H 0.5730(2) 0.2591(2) 0.52942(14) 0.060 Uiso 1 calc R . H(3b H 0.5789(2) 0.1534(2) 0.56051(14) 0.060 Uiso 1 calc R . C(32 C 0.5341(2) 0.2531(3) 0.6254(2) 0.0762(10) Uani 1 d . . H(3c H 0.6043(3) 0.2641(18) 0.6546(5) 0.114 Uiso 1 calc R . H(3d H 0.4994(18) 0.2074(8) 0.6490(6) 0.114 Uiso 1 calc R . H(3e H 0.4960(17) 0.3132(9) 0.6184(2) 0.114 Uiso 1 calc R . C(41 C 0.3900(2) 0.3535(2) 0.4366(2) 0.0584(7) Uani 1 d . . H(4a H 0.4656(2) 0.3610(2) 0.4466(2) 0.070 Uiso 1 calc R . H(4b H 0.3605(2) 0.3617(2) 0.3851(2) 0.070 Uiso 1 calc R . C(42 C 0.3484(4) 0.4321(2) 0.4748(2) 0.0987(13) Uani 1 d . . H(4c H 0.3701(22) 0.4941(3) 0.4612(14) 0.148 Uiso 1 calc R . H(4d H 0.3753(20) 0.4236(14) 0.5259(2) 0.148 Uiso 1 calc R . H(4e H 0.2730(4) 0.4290(15) 0.4619(14) 0.148 Uiso 1 calc R . C(51 C -0.0028(2) 0.3325(2) 0.26437(14) 0.0533(6) Uani 1 d . . H(5a H -0.0567(2) 0.3329(2) 0.21890(14) 0.064 Uiso 1 calc R . H(5b H 0.0643(2) 0.3433(2) 0.25402(14) 0.064 Uiso 1 calc R . C(52 C -0.0232(3) 0.4146(2) 0.3105(2) 0.0677(8) Uani 1 d . . H(5c H -0.0256(19) 0.4748(3) 0.2850(5) 0.102 Uiso 1 calc R . H(5d H 0.0322(10) 0.4171(11) 0.3545(6) 0.102 Uiso 1 calc R . H(5e H -0.0891(9) 0.4041(9) 0.3215(11) 0.102 Uiso 1 calc R . C(61 C -0.1857(2) 0.1742(2) 0.23362(15) 0.0551(7) Uani 1 d . . H(6a H -0.2116(2) 0.2404(2) 0.23085(15) 0.066 Uiso 1 calc R 1 H(6b H -0.2352(2) 0.1332(2) 0.24920(15) 0.066 Uiso 1 calc R 1 C(6a C -0.1796(10) 0.1410(17) 0.1572(7) 0.086(4) Uani 0.65(4) d P 1 H(6c H -0.1301(29) 0.1810(27) 0.1418(13) 0.129 Uiso 0.65(4) calc PR 1 H(6d H -0.2476(13) 0.1472(37) 0.1236(9) 0.129 Uiso 0.65(4) calc PR 1 H(6e H -0.1574(37) 0.0745(19) 0.1592(9) 0.129 Uiso 0.65(4) calc PR 1 C(6b C -0.1966(17) 0.1015(19) 0.1748(12) 0.069(5) Uani 0.35(4) d P 2 H(6f H -0.2645(29) 0.1082(42) 0.1411(25) 0.104 Uiso 0.35(4) calc PR 2 H(6g H -0.1896(63) 0.0373(19) 0.1949(13) 0.104 Uiso 0.35(4) calc PR 2 H(6h H -0.1429(41) 0.1121(39) 0.1505(29) 0.104 Uiso 0.35(4) calc PR 2 C(71 C -0.2438(2) -0.1643(2) 0.3609(2) 0.0569(7) Uani 1 d . . H(7a H -0.2724(2) -0.2125(2) 0.3871(2) 0.068 Uiso 1 calc R 1 H(7b H -0.2794(2) -0.1034(2) 0.3638(2) 0.068 Uiso 1 calc R 1 C(7a C -0.2689(13) -0.1943(12) 0.2839(10) 0.075(3) Uani 0.65(4) d P 1 H(7c H -0.3436(14) -0.2019(32) 0.2655(12) 0.113 Uiso 0.65(4) calc PR 1 H(7d H -0.2348(30) -0.2548(20) 0.2801(11) 0.113 Uiso 0.65(4) calc PR 1 H(7e H -0.2447(33) -0.1455(19) 0.2566(11) 0.113 Uiso 0.65(4) calc PR 1 C(7b C -0.2619(27) -0.2365(35) 0.2964(22) 0.099(10) Uani 0.35(4) d P 2 H(7f H -0.3358(27) -0.2423(64) 0.2739(39) 0.148 Uiso 0.35(4) calc PR 2 H(7g H -0.2338(76) -0.2989(40) 0.3136(24) 0.148 Uiso 0.35(4) calc PR 2 H(7h H -0.2271(69) -0.2126(51) 0.2619(34) 0.148 Uiso 0.35(4) calc PR 2 C(81 C -0.0926(2) -0.3090(2) 0.4707(2) 0.0607(7) Uani 1 d . . H(8a H -0.1669(2) -0.3099(2) 0.4683(2) 0.073 Uiso 1 calc R . H(8b H -0.0539(2) -0.3179(2) 0.5207(2) 0.073 Uiso 1 calc R . C(82 C -0.0690(4) -0.3926(3) 0.4273(3) 0.110(2) Uani 1 d . . H(8c H -0.1051(22) -0.3833(13) 0.3774(4) 0.165 Uiso 1 calc R . H(8d H -0.0922(26) -0.4520(4) 0.4441(13) 0.165 Uiso 1 calc R . H(8e H 0.0053(5) -0.3958(16) 0.4326(15) 0.165 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe(1 0.02825(15) 0.0342(2) 0.03101(15) -0.00233(13) 0.00466(10) -0.00162(12) N(1) 0.0357(9) 0.0378(10) 0.0331(9) 0.0000(8) 0.0075(7) -0.0017(7) N(2) 0.0314(9) 0.0336(9) 0.0311(8) -0.0007(7) 0.0041(6) -0.0020(7) N(3) 0.0274(9) 0.0378(9) 0.0383(9) -0.0023(8) 0.0036(7) 0.0009(7) N(4) 0.0331(9) 0.0387(10) 0.0379(9) -0.0054(8) 0.0086(7) -0.0031(7) O(1) 0.0568(10) 0.0471(10) 0.0454(9) -0.0097(8) 0.0223(8) -0.0064(8) C(a1 0.0452(12) 0.0385(12) 0.0347(11) 0.0011(9) 0.0120(9) 0.0000(9) C(a2 0.0346(11) 0.0412(12) 0.0329(10) 0.0004(9) 0.0054(8) 0.0041(9) C(a3 0.0299(10) 0.0397(11) 0.0327(10) -0.0048(9) 0.0056(8) -0.0009(8) C(a4 0.0339(11) 0.0374(11) 0.0343(10) -0.0022(9) 0.0081(8) -0.0029(8) C(a5 0.0337(11) 0.0392(12) 0.0365(11) 0.0018(9) 0.0054(8) 0.0044(8) C(a6 0.0310(11) 0.0440(12) 0.0404(12) -0.0071(10) 0.0046(8) 0.0035(9) C(a7 0.0320(11) 0.0453(12) 0.0391(11) -0.0125(10) 0.0119(8) -0.0051(9) C(a8 0.0417(12) 0.0432(12) 0.0409(12) -0.0057(10) 0.0164(9) -0.0081(9) C(b1 0.0512(14) 0.0424(13) 0.0357(11) 0.0057(10) 0.0103(10) 0.0034(10) C(b2 0.0449(13) 0.0435(13) 0.0378(12) 0.0039(10) 0.0059(9) 0.0064(10) C(b3 0.0321(11) 0.0438(12) 0.0379(11) -0.0048(10) 0.0086(8) -0.0049(9) C(b4 0.0361(11) 0.0405(12) 0.0404(11) -0.0024(10) 0.0101(9) -0.0059(9) C(b5 0.0376(12) 0.0482(13) 0.0388(11) 0.0042(10) 0.0061(9) 0.0101(10) C(b6 0.0312(11) 0.0523(14) 0.0420(12) -0.0041(11) 0.0026(9) 0.0089(9) C(b7 0.0378(12) 0.0505(14) 0.0463(13) -0.0161(11) 0.0180(10) -0.0112(10) C(b8 0.0453(13) 0.0474(13) 0.0450(13) -0.0110(11) 0.0207(10) -0.0131(10) C(m1 0.0302(10) 0.0462(13) 0.0344(10) -0.0006(9) 0.0027(8) 0.0007(8) C(m2 0.0398(12) 0.0380(12) 0.0405(12) 0.0036(10) 0.0084(9) -0.0008(9) C(m3 0.0264(10) 0.0480(13) 0.0469(12) -0.0112(11) 0.0042(8) -0.0014(9) C(m4 0.0522(14) 0.0397(12) 0.0455(13) 0.0015(10) 0.0189(10) -0.0045(10) O(2) 0.136(2) 0.076(2) 0.118(2) -0.018(2) 0.094(2) 0.007(2) O(3) 0.109(2) 0.0569(14) 0.089(2) 0.0028(12) 0.0522(14) 0.0024(12) N(5) 0.0498(12) 0.0506(12) 0.0467(12) -0.0127(10) 0.0195(9) -0.0065(9) C(11 0.068(2) 0.0466(14) 0.0507(15) 0.0142(12) 0.0161(12) 0.0036(12) C(12 0.112(3) 0.051(2) 0.109(3) 0.011(2) 0.055(2) 0.008(2) C(21 0.0487(15) 0.061(2) 0.057(2) 0.0169(14) -0.0050(12) 0.0054(12) C(22 0.073(2) 0.108(3) 0.046(2) 0.011(2) -0.0042(14) -0.022(2) C(31 0.0308(12) 0.061(2) 0.0546(15) -0.0012(13) 0.0036(10) -0.0091(10) C(32 0.056(2) 0.096(3) 0.063(2) -0.026(2) -0.0074(14) -0.007(2) C(41 0.0487(15) 0.050(2) 0.073(2) 0.0102(14) 0.0110(13) -0.0131(12) C(42 0.132(4) 0.041(2) 0.121(3) -0.002(2) 0.031(3) -0.007(2) C(51 0.0424(13) 0.060(2) 0.0532(15) 0.0205(13) 0.0060(11) 0.0104(11) C(52 0.069(2) 0.047(2) 0.083(2) 0.013(2) 0.013(2) -0.0001(13) C(61 0.0358(13) 0.062(2) 0.058(2) -0.0070(13) -0.0050(10) 0.0132(11) C(6a 0.084(5) 0.114(10) 0.045(5) -0.018(5) -0.010(3) 0.038(5) C(6b 0.069(8) 0.083(10) 0.042(7) 0.005(6) -0.010(5) 0.024(7) C(71 0.0367(13) 0.072(2) 0.064(2) -0.0153(15) 0.0177(11) -0.0153(12) C(7a 0.053(4) 0.103(8) 0.066(5) -0.028(6) 0.011(3) -0.025(5) C(7b 0.069(11) 0.152(25) 0.076(17) -0.058(18) 0.020(10) -0.040(17) C(81 0.061(2) 0.059(2) 0.067(2) -0.0030(14) 0.0276(14) -0.0221(13) C(82 0.162(4) 0.052(2) 0.137(4) -0.014(2) 0.077(3) -0.019(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe(1 O(1) 1.966(2) . ? Fe(1 N(3) 2.040(2) . ? Fe(1 N(2) 2.045(2) . ? Fe(1 N(1) 2.049(2) . ? Fe(1 N(4) 2.053(2) . ? N(1) C(a1 1.377(3) . ? N(1) C(a2 1.383(3) . ? N(2) C(a4 1.368(3) . ? N(2) C(a3 1.385(3) . ? N(3) C(a5 1.373(3) . ? N(3) C(a6 1.381(3) . ? N(4) C(a8 1.374(3) . ? N(4) C(a7 1.382(3) . ? O(1) N(5) 1.301(3) . ? C(a1 C(m4 1.387(3) . ? C(a1 C(b1 1.442(3) . ? C(a2 C(m1 1.376(3) . ? C(a2 C(b2 1.440(3) . ? C(a3 C(m1 1.380(3) . ? C(a3 C(b3 1.437(3) . ? C(a4 C(m2 1.384(3) . ? C(a4 C(b4 1.440(3) . ? C(a5 C(m2 1.380(3) . ? C(a5 C(b5 1.447(3) . ? C(a6 C(m3 1.386(3) . ? C(a6 C(b6 1.442(3) . ? C(a7 C(m3 1.373(3) . ? C(a7 C(b7 1.445(3) . ? C(a8 C(m4 1.382(3) . ? C(a8 C(b8 1.445(3) . ? C(b1 C(b2 1.359(3) . ? C(b1 C(11 1.501(3) . ? C(b2 C(21 1.497(3) . ? C(b3 C(b4 1.362(3) . ? C(b3 C(31 1.500(3) . ? C(b4 C(41 1.497(3) . ? C(b5 C(b6 1.361(3) . ? C(b5 C(51 1.495(3) . ? C(b6 C(61 1.500(3) . ? C(b7 C(b8 1.359(4) . ? C(b7 C(71 1.501(3) . ? C(b8 C(81 1.486(4) . ? O(2) N(5) 1.199(3) . ? O(3) N(5) 1.212(3) . ? C(11 C(12 1.513(4) . ? C(21 C(22 1.515(5) . ? C(31 C(32 1.512(4) . ? C(41 C(42 1.494(5) . ? C(51 C(52 1.506(4) . ? C(61 C(6b 1.49(2) . ? C(61 C(6A 1.563(11) . ? C(71 C(7A 1.49(2) . ? C(71 C(7b 1.56(3) . ? C(81 C(82 1.503(5) . ? 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 O(1) Fe(1 N(3) 107.82(8) . . ? O(1) Fe(1 N(2) 102.70(7) . . ? N(3) Fe(1 N(2) 88.27(7) . . ? O(1) Fe(1 N(1) 94.94(8) . . ? N(3) Fe(1 N(1) 157.21(7) . . ? N(2) Fe(1 N(1) 87.79(7) . . ? O(1) Fe(1 N(4) 99.15(7) . . ? N(3) Fe(1 N(4) 87.52(7) . . ? N(2) Fe(1 N(4) 158.00(7) . . ? N(1) Fe(1 N(4) 87.77(8) . . ? C(a1 N(1) C(a2 105.3(2) . . ? C(a1 N(1) Fe(1 127.02(14) . . ? C(a2 N(1) Fe(1 126.84(15) . . ? C(a4 N(2) C(a3 105.9(2) . . ? C(a4 N(2) Fe(1 126.64(14) . . ? C(a3 N(2) Fe(1 126.63(14) . . ? C(a5 N(3) C(a6 105.5(2) . . ? C(a5 N(3) Fe(1 126.10(14) . . ? C(a6 N(3) Fe(1 126.8(2) . . ? C(a8 N(4) C(a7 105.4(2) . . ? C(a8 N(4) Fe(1 126.77(15) . . ? C(a7 N(4) Fe(1 127.1(2) . . ? N(5) O(1) Fe(1 123.38(15) . . ? N(1) C(a1 C(m4 124.4(2) . . ? N(1) C(a1 C(b1 110.7(2) . . ? C(m4 C(a1 C(b1 124.9(2) . . ? C(m1 C(a2 N(1) 124.3(2) . . ? C(m1 C(a2 C(b2 125.3(2) . . ? N(1) C(a2 C(b2 110.4(2) . . ? C(m1 C(a3 N(2) 124.4(2) . . ? C(m1 C(a3 C(b3 125.7(2) . . ? N(2) C(a3 C(b3 109.9(2) . . ? N(2) C(a4 C(m2 124.6(2) . . ? N(2) C(a4 C(b4 110.5(2) . . ? C(m2 C(a4 C(b4 124.9(2) . . ? N(3) C(a5 C(m2 124.8(2) . . ? N(3) C(a5 C(b5 110.6(2) . . ? C(m2 C(a5 C(b5 124.5(2) . . ? N(3) C(a6 C(m3 124.2(2) . . ? N(3) C(a6 C(b6 110.4(2) . . ? C(m3 C(a6 C(b6 125.3(2) . . ? C(m3 C(a7 N(4) 124.5(2) . . ? C(m3 C(a7 C(b7 125.2(2) . . ? N(4) C(a7 C(b7 110.3(2) . . ? N(4) C(a8 C(m4 124.6(2) . . ? N(4) C(a8 C(b8 110.8(2) . . ? C(m4 C(a8 C(b8 124.5(2) . . ? C(b2 C(b1 C(a1 106.6(2) . . ? C(b2 C(b1 C(11 128.8(2) . . ? C(a1 C(b1 C(11 124.5(2) . . ? C(b1 C(b2 C(a2 107.0(2) . . ? C(b1 C(b2 C(21 128.3(2) . . ? C(a2 C(b2 C(21 124.6(2) . . ? C(b4 C(b3 C(a3 107.0(2) . . ? C(b4 C(b3 C(31 127.9(2) . . ? C(a3 C(b3 C(31 124.8(2) . . ? C(b3 C(b4 C(a4 106.7(2) . . ? C(b3 C(b4 C(41 127.9(2) . . ? C(a4 C(b4 C(41 125.3(2) . . ? C(b6 C(b5 C(a5 106.6(2) . . ? C(b6 C(b5 C(51 128.0(2) . . ? C(a5 C(b5 C(51 125.4(2) . . ? C(b5 C(b6 C(a6 106.8(2) . . ? C(b5 C(b6 C(61 127.2(2) . . ? C(a6 C(b6 C(61 125.8(2) . . ? C(b8 C(b7 C(a7 107.0(2) . . ? C(b8 C(b7 C(71 127.8(2) . . ? C(a7 C(b7 C(71 125.2(2) . . ? C(b7 C(b8 C(a8 106.5(2) . . ? C(b7 C(b8 C(81 127.7(2) . . ? C(a8 C(b8 C(81 125.7(2) . . ? C(a2 C(m1 C(a3 126.8(2) . . ? C(a5 C(m2 C(a4 126.4(2) . . ? C(a7 C(m3 C(a6 126.4(2) . . ? C(a8 C(m4 C(a1 126.5(2) . . ? O(2) N(5) O(3) 123.2(2) . . ? O(2) N(5) O(1) 117.9(2) . . ? O(3) N(5) O(1) 118.8(2) . . ? C(b1 C(11 C(12 114.4(2) . . ? C(b2 C(21 C(22 112.8(2) . . ? C(b3 C(31 C(32 112.0(2) . . ? C(42 C(41 C(b4 114.5(3) . . ? C(b5 C(51 C(52 113.4(2) . . ? C(6b C(61 C(b6 112.5(7) . . ? C(b6 C(61 C(6A 111.9(4) . . ? C(7A C(71 C(b7 115.9(7) . . ? C(b7 C(71 C(7b 112.0(13) . . ? C(b8 C(81 C(82 113.8(3) . . ? _refine_diff_density_max 0.304 _refine_diff_density_min -0.456 _refine_diff_density_rms 0.053