#------------------------------------------------------------------------------ #$Date: 2014-01-31 10:52:42 +0200 (Fri, 31 Jan 2014) $ #$Revision: 99341 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/33/35/4333546.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4333546 loop_ _publ_author_name 'Nathalie S\'egaud' 'Jean-No\"el Rebilly' 'Katell S\'en\'echal-David' 'R\'egis Guillot' 'Laurianne Billon' 'Jean-Pierre Baltaze' 'Jonathan Farjon' 'Olivia Reinaud' 'Fr\'ed\'eric Banse' _publ_contact_author_address ;Institut de Chimie Mol\'eculaire et des Mat\'eriaux d'Orsay, UMR CNRS 8182, b\^at. 420, Universit\'e Paris Sud-11, 91405 Orsay, FRANCE. ; _publ_contact_author_email frederic.banse@u-psud.fr _publ_contact_author_name 'Fr\'ed\'eric Banse' _publ_section_title ; Iron Coordination Chemistry with New Ligands Containing Triazole and Pyridine Moieties. Comparison of the Coordination Ability of the N-Donors ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 691 _journal_page_last 700 _journal_paper_doi 10.1021/ic301834x _journal_volume 52 _journal_year 2013 _chemical_formula_moiety 'C25 H27 F3 Fe N5 O3 S, C F3 O3 S' _chemical_formula_sum 'C26 H27 F6 Fe N5 O6 S2' _chemical_formula_weight 739.50 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 110.279(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 38.818(3) _cell_length_b 8.5013(6) _cell_length_c 19.9136(18) _cell_measurement_reflns_used 3989 _cell_measurement_temperature 100(1) _cell_measurement_theta_max 24.05 _cell_measurement_theta_min 2.18 _cell_volume 6164.2(9) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 100(1) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0810 _diffrn_reflns_av_sigmaI/netI 0.0766 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 32448 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.43 _diffrn_reflns_theta_min 1.12 _diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'kappa X8 APEX II Bruker ICMMO' _exptl_absorpt_coefficient_mu 0.710 _exptl_absorpt_correction_T_max 0.9807 _exptl_absorpt_correction_T_min 0.9316 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.594 _exptl_crystal_description plate _exptl_crystal_F_000 3024 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.361 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.081 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 415 _refine_ls_number_reflns 6251 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.004 _refine_ls_R_factor_all 0.0969 _refine_ls_R_factor_gt 0.0436 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+11.4697P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0831 _refine_ls_wR_factor_ref 0.1010 _reflns_number_gt 3944 _reflns_number_total 6251 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic301834x_si_006.cif _[local]_cod_data_source_block 1204GuillotICMMO _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 4333546 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 C1 C 0.17835(9) 1.0563(4) 0.34371(19) 0.0244(8) Uani 1 1 d . H1A H 0.1772 1.1146 0.3011 0.029 Uiso 1 1 calc R H1B H 0.2031 1.0670 0.3780 0.029 Uiso 1 1 calc R C2 C 0.15163(8) 1.1289(4) 0.37521(18) 0.0260(8) Uani 1 1 d . H2A H 0.1630 1.2207 0.4030 0.031 Uiso 1 1 calc R H2B H 0.1469 1.0538 0.4077 0.031 Uiso 1 1 calc R C3 C 0.11520(8) 1.1776(4) 0.31956(17) 0.0216(7) Uani 1 1 d . H3A H 0.1038 1.2549 0.3409 0.026 Uiso 1 1 calc R H3B H 0.1201 1.2285 0.2802 0.026 Uiso 1 1 calc R C4 C 0.18319(8) 0.7881(4) 0.39055(17) 0.0211(7) Uani 1 1 d . H4A H 0.1942 0.8566 0.4313 0.025 Uiso 1 1 calc R H4B H 0.2022 0.7170 0.3877 0.025 Uiso 1 1 calc R C5 C 0.15394(8) 0.6927(3) 0.40442(17) 0.0190(7) Uani 1 1 d . C6 C 0.16274(10) 0.6028(4) 0.46581(19) 0.0295(8) Uani 1 1 d . H6 H 0.1867 0.6014 0.4982 0.035 Uiso 1 1 calc R C7 C 0.13592(10) 0.5155(4) 0.47884(19) 0.0336(9) Uani 1 1 d . H7 H 0.1415 0.4536 0.5197 0.040 Uiso 1 1 calc R C8 C 0.10039(10) 0.5211(4) 0.43016(18) 0.0279(8) Uani 1 1 d . H8 H 0.0816 0.4651 0.4383 0.033 Uiso 1 1 calc R C9 C 0.09338(9) 0.6109(4) 0.36967(18) 0.0238(8) Uani 1 1 d . H9 H 0.0696 0.6128 0.3366 0.029 Uiso 1 1 calc R C10 C 0.06130(8) 1.1031(4) 0.22097(16) 0.0203(7) Uani 1 1 d . H10A H 0.0543 1.2106 0.2263 0.024 Uiso 1 1 calc R H10B H 0.0394 1.0381 0.2086 0.024 Uiso 1 1 calc R C11 C 0.07706(8) 1.0953(4) 0.16183(17) 0.0196(7) Uani 1 1 d . C12 C 0.06337(9) 1.1886(4) 0.10143(18) 0.0263(8) Uani 1 1 d . H12 H 0.0453 1.2631 0.0981 0.032 Uiso 1 1 calc R C13 C 0.07679(9) 1.1699(4) 0.04612(18) 0.0292(8) Uani 1 1 d . H13 H 0.0675 1.2298 0.0046 0.035 Uiso 1 1 calc R C14 C 0.10418(9) 1.0614(4) 0.05329(18) 0.0292(8) Uani 1 1 d . H14 H 0.1139 1.0476 0.0170 0.035 Uiso 1 1 calc R C15 C 0.11699(8) 0.9737(4) 0.11521(17) 0.0242(8) Uani 1 1 d . H15 H 0.1356 0.9012 0.1200 0.029 Uiso 1 1 calc R C16 C 0.19222(8) 0.8422(4) 0.27770(17) 0.0216(7) Uani 1 1 d . H16A H 0.2181 0.8358 0.3062 0.026 Uiso 1 1 calc R H16B H 0.1892 0.9230 0.2417 0.026 Uiso 1 1 calc R C17 C 0.17967(8) 0.6874(4) 0.24150(16) 0.0213(7) Uani 1 1 d . C18 C 0.20301(9) 0.5871(4) 0.22335(19) 0.0302(9) Uani 1 1 d . H18 H 0.2276 0.6130 0.2344 0.036 Uiso 1 1 calc R C19 C 0.18948(10) 0.4483(4) 0.18874(19) 0.0348(9) Uani 1 1 d . H19 H 0.2048 0.3798 0.1757 0.042 Uiso 1 1 calc R C20 C 0.15278(9) 0.4118(4) 0.17358(18) 0.0288(8) Uani 1 1 d . H20 H 0.1431 0.3177 0.1510 0.035 Uiso 1 1 calc R C21 C 0.13084(9) 0.5170(4) 0.19245(17) 0.0231(7) Uani 1 1 d . H21 H 0.1061 0.4928 0.1817 0.028 Uiso 1 1 calc R C22 C 0.06918(9) 1.0055(4) 0.34013(18) 0.0225(7) Uani 1 1 d . H22A H 0.0534 0.9157 0.3210 0.027 Uiso 1 1 calc R H22B H 0.0873 0.9740 0.3855 0.027 Uiso 1 1 calc R C23 C 0.04672(9) 1.1342(4) 0.35307(18) 0.0234(8) Uani 1 1 d . C24 C 0.02877(9) 1.2396(4) 0.35988(19) 0.0303(9) Uani 1 1 d . H24 H 0.0145 1.3233 0.3653 0.036 Uiso 1 1 calc R C25 C 0.02916(11) 0.7156(4) 0.0734(2) 0.0365(9) Uani 1 1 d . C26 C 0.25727(11) 0.4017(5) 0.4170(2) 0.0404(10) Uani 1 1 d . N1 N 0.17110(7) 0.8866(3) 0.32463(14) 0.0183(6) Uani 1 1 d . N2 N 0.08854(7) 1.0477(3) 0.28991(13) 0.0182(6) Uani 1 1 d . N3 N 0.11955(7) 0.6970(3) 0.35605(14) 0.0197(6) Uani 1 1 d . N4 N 0.10381(7) 0.9881(3) 0.16908(14) 0.0187(6) Uani 1 1 d . N5 N 0.14361(7) 0.6535(3) 0.22585(13) 0.0201(6) Uani 1 1 d . O1 O 0.05946(6) 0.7455(3) 0.20988(12) 0.0260(5) Uani 1 1 d . O2 O -0.00638(6) 0.7160(3) 0.16000(16) 0.0510(8) Uani 1 1 d . O3 O 0.03374(7) 0.4943(3) 0.16345(14) 0.0377(6) Uani 1 1 d . O4 O 0.28883(7) 0.5305(3) 0.33600(13) 0.0428(7) Uani 1 1 d . O5 O 0.32070(6) 0.5280(3) 0.46461(13) 0.0345(6) Uani 1 1 d . O6 O 0.26795(6) 0.6976(3) 0.41179(13) 0.0309(6) Uani 1 1 d . F1 F 0.06053(6) 0.6742(3) 0.06544(12) 0.0569(7) Uani 1 1 d . F2 F 0.02494(6) 0.8696(2) 0.06198(12) 0.0522(7) Uani 1 1 d . F3 F 0.00171(6) 0.6452(2) 0.02218(12) 0.0568(7) Uani 1 1 d . F11 F 0.25314(7) 0.4132(3) 0.48036(13) 0.0545(7) Uani 1 1 d . F12 F 0.22343(6) 0.4092(3) 0.36729(13) 0.0561(7) Uani 1 1 d . F13 F 0.27064(8) 0.2606(3) 0.41287(16) 0.0718(8) Uani 1 1 d . S1 S 0.02827(2) 0.66108(10) 0.16108(5) 0.0257(2) Uani 1 1 d . S2 S 0.28718(2) 0.55695(10) 0.40573(5) 0.0242(2) Uani 1 1 d . Fe Fe 0.113624(11) 0.83321(5) 0.26110(2) 0.01764(12) 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 0.0199(17) 0.0177(17) 0.032(2) -0.0016(15) 0.0047(15) -0.0040(15) C2 0.0224(18) 0.0222(18) 0.028(2) -0.0073(15) 0.0017(15) -0.0021(15) C3 0.0219(17) 0.0170(17) 0.0245(19) -0.0026(15) 0.0060(14) -0.0019(15) C4 0.0182(17) 0.0256(18) 0.0175(18) 0.0038(14) 0.0037(14) 0.0017(15) C5 0.0214(17) 0.0140(17) 0.0198(18) -0.0018(14) 0.0048(14) 0.0034(14) C6 0.030(2) 0.0264(19) 0.027(2) -0.0003(16) 0.0035(16) -0.0062(16) C7 0.045(2) 0.027(2) 0.026(2) 0.0024(17) 0.0078(18) -0.0105(18) C8 0.038(2) 0.0213(18) 0.028(2) -0.0017(16) 0.0164(17) -0.0063(17) C9 0.0225(18) 0.0197(17) 0.030(2) -0.0035(15) 0.0106(16) -0.0028(15) C10 0.0210(17) 0.0163(16) 0.0217(19) 0.0021(14) 0.0048(14) 0.0027(14) C11 0.0168(16) 0.0194(17) 0.0214(19) -0.0044(14) 0.0050(14) -0.0031(14) C12 0.0220(18) 0.029(2) 0.026(2) 0.0056(16) 0.0054(15) 0.0049(16) C13 0.0245(18) 0.038(2) 0.0222(19) 0.0060(17) 0.0040(15) -0.0001(18) C14 0.0233(18) 0.041(2) 0.024(2) 0.0024(17) 0.0093(16) 0.0005(17) C15 0.0166(17) 0.030(2) 0.024(2) -0.0019(16) 0.0040(15) -0.0005(15) C16 0.0176(16) 0.0238(18) 0.0233(18) 0.0009(15) 0.0068(14) -0.0013(15) C17 0.0183(16) 0.0280(19) 0.0165(18) 0.0033(15) 0.0047(14) 0.0012(15) C18 0.0185(18) 0.041(2) 0.029(2) -0.0052(18) 0.0062(16) 0.0052(17) C19 0.030(2) 0.043(2) 0.031(2) -0.0134(19) 0.0086(17) 0.0097(19) C20 0.030(2) 0.0247(19) 0.027(2) -0.0020(16) 0.0053(16) 0.0027(17) C21 0.0225(18) 0.0223(18) 0.0225(19) 0.0016(15) 0.0052(15) 0.0024(15) C22 0.0223(18) 0.0216(18) 0.0249(19) 0.0020(15) 0.0097(15) 0.0024(15) C23 0.0212(17) 0.0246(19) 0.0240(19) -0.0013(15) 0.0075(15) -0.0026(15) C24 0.0223(19) 0.030(2) 0.041(2) -0.0098(18) 0.0130(17) -0.0024(17) C25 0.039(2) 0.025(2) 0.030(2) -0.0067(17) -0.0068(19) 0.0018(18) C26 0.047(3) 0.030(2) 0.043(3) -0.0028(19) 0.014(2) -0.005(2) N1 0.0176(14) 0.0172(14) 0.0196(15) 0.0005(11) 0.0058(12) 0.0002(11) N2 0.0158(13) 0.0170(14) 0.0199(15) 0.0013(11) 0.0036(11) 0.0003(11) N3 0.0208(14) 0.0145(14) 0.0253(16) -0.0021(12) 0.0098(12) 0.0014(12) N4 0.0163(13) 0.0193(14) 0.0194(15) -0.0002(12) 0.0046(11) -0.0018(12) N5 0.0187(14) 0.0209(15) 0.0179(15) 0.0018(12) 0.0030(11) 0.0020(12) O1 0.0213(12) 0.0250(13) 0.0260(14) -0.0022(11) 0.0007(11) -0.0089(10) O2 0.0194(13) 0.0578(19) 0.073(2) -0.0158(16) 0.0120(14) 0.0107(13) O3 0.0472(16) 0.0145(12) 0.0469(17) -0.0020(12) 0.0107(13) -0.0033(12) O4 0.0406(16) 0.0671(19) 0.0231(14) -0.0044(13) 0.0141(12) 0.0075(14) O5 0.0235(13) 0.0503(16) 0.0262(14) 0.0049(12) 0.0043(11) 0.0098(12) O6 0.0246(13) 0.0258(13) 0.0432(16) -0.0005(12) 0.0128(12) 0.0011(11) F1 0.0554(15) 0.0812(19) 0.0369(14) 0.0073(13) 0.0198(12) 0.0155(14) F2 0.0651(16) 0.0275(12) 0.0406(15) 0.0037(10) -0.0111(12) -0.0056(12) F3 0.0639(16) 0.0318(13) 0.0427(15) -0.0113(11) -0.0221(12) 0.0015(12) F11 0.0675(16) 0.0550(15) 0.0485(16) 0.0075(13) 0.0297(13) -0.0172(13) F12 0.0486(15) 0.0513(15) 0.0588(17) -0.0037(13) 0.0063(13) -0.0257(12) F13 0.098(2) 0.0250(13) 0.095(2) -0.0030(14) 0.0364(18) 0.0062(14) S1 0.0150(4) 0.0203(4) 0.0379(5) -0.0057(4) 0.0044(4) -0.0013(4) S2 0.0233(4) 0.0281(5) 0.0221(5) -0.0007(4) 0.0090(4) 0.0038(4) Fe 0.0147(2) 0.0157(2) 0.0210(3) 0.0000(2) 0.00429(19) 0.0000(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0176 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3464 0.8445 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 C1 C2 113.7(3) C1 C2 C3 113.9(3) N2 C3 C2 115.5(3) N1 C4 C5 116.1(3) N3 C5 C6 121.8(3) N3 C5 C4 118.7(3) C6 C5 C4 119.5(3) C7 C6 C5 119.7(3) C6 C7 C8 119.0(3) C9 C8 C7 118.7(3) N3 C9 C8 122.9(3) N2 C10 C11 110.9(2) N4 C11 C12 121.9(3) N4 C11 C10 116.8(3) C12 C11 C10 121.2(3) C13 C12 C11 119.4(3) C14 C13 C12 119.0(3) C13 C14 C15 118.8(3) N4 C15 C14 123.1(3) N1 C16 C17 111.5(2) N5 C17 C18 121.8(3) N5 C17 C16 115.8(3) C18 C17 C16 122.4(3) C19 C18 C17 119.3(3) C18 C19 C20 119.1(3) C21 C20 C19 118.9(3) N5 C21 C20 122.7(3) C23 C22 N2 113.9(3) C24 C23 C22 176.4(4) F1 C25 F2 107.7(3) F1 C25 F3 108.2(3) F2 C25 F3 107.1(3) F1 C25 S1 111.7(3) F2 C25 S1 111.9(3) F3 C25 S1 110.1(3) F13 C26 F11 107.8(3) F13 C26 F12 107.6(3) F11 C26 F12 106.7(3) F13 C26 S2 111.6(3) F11 C26 S2 110.8(3) F12 C26 S2 112.1(3) C4 N1 C16 109.7(2) C4 N1 C1 110.2(2) C16 N1 C1 108.0(2) C4 N1 Fe 109.76(18) C16 N1 Fe 104.84(18) C1 N1 Fe 114.22(18) C22 N2 C3 110.9(2) C22 N2 C10 109.5(2) C3 N2 C10 107.8(2) C22 N2 Fe 110.02(18) C3 N2 Fe 113.73(18) C10 N2 Fe 104.75(18) C5 N3 C9 117.9(3) C5 N3 Fe 114.7(2) C9 N3 Fe 127.3(2) C15 N4 C11 117.8(3) C15 N4 Fe 127.7(2) C11 N4 Fe 113.6(2) C21 N5 C17 118.2(3) C21 N5 Fe 128.2(2) C17 N5 Fe 113.6(2) S1 O1 Fe 161.73(15) O2 S1 O3 117.11(16) O2 S1 O1 114.47(15) O3 S1 O1 112.80(14) O2 S1 C25 103.61(18) O3 S1 C25 103.41(16) O1 S1 C25 103.16(15) O4 S2 O6 114.34(15) O4 S2 O5 115.60(14) O6 S2 O5 115.03(15) O4 S2 C26 104.53(18) O6 S2 C26 102.74(16) O5 S2 C26 102.15(17) O1 Fe N3 91.12(9) O1 Fe N5 98.59(9) N3 Fe N5 89.96(9) O1 Fe N4 87.31(9) N3 Fe N4 173.69(9) N5 Fe N4 96.32(10) O1 Fe N1 170.25(9) N3 Fe N1 80.09(9) N5 Fe N1 77.36(9) N4 Fe N1 101.88(9) O1 Fe N2 87.87(9) N3 Fe N2 97.84(9) N5 Fe N2 169.80(9) N4 Fe N2 76.00(9) N1 Fe N2 97.44(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N1 1.494(4) C1 C2 1.517(4) C2 C3 1.521(4) C3 N2 1.488(4) C4 N1 1.489(4) C4 C5 1.497(4) C5 N3 1.349(4) C5 C6 1.381(4) C6 C7 1.375(5) C7 C8 1.385(5) C8 C9 1.371(4) C9 N3 1.354(4) C10 N2 1.489(4) C10 C11 1.505(4) C11 N4 1.351(4) C11 C12 1.384(4) C12 C13 1.381(4) C13 C14 1.377(5) C14 C15 1.378(5) C15 N4 1.344(4) C16 N1 1.490(4) C16 C17 1.498(4) C17 N5 1.355(4) C17 C18 1.381(4) C18 C19 1.376(5) C19 C20 1.385(5) C20 C21 1.374(4) C21 N5 1.344(4) C22 C23 1.476(4) C22 N2 1.488(4) C23 C24 1.172(4) C25 F1 1.328(4) C25 F2 1.329(4) C25 F3 1.334(4) C25 S1 1.819(4) C26 F13 1.321(4) C26 F11 1.329(4) C26 F12 1.345(4) C26 S2 1.823(4) N1 Fe 2.197(2) N2 Fe 2.234(2) N3 Fe 2.160(3) N4 Fe 2.180(3) N5 Fe 2.179(3) O1 S1 1.453(2) O1 Fe 2.128(2) O2 S1 1.417(2) O3 S1 1.432(2) O4 S2 1.430(2) O5 S2 1.439(2) O6 S2 1.436(2)