Supplementary information (ESI) for Dalton Trans. This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'M.-L. Boillot' _publ_contact_author_address ;Equipe Chimie Inorganique, UMR8182 ICMMO, B\^at 420, Universit\'e Paris-sud, 91405 ORSAY cedex, France ; _publ_contact_author_email mboillot@icmo.u-psud.fr _publ_contact_author_phone '+33 1.69.15.47.55' _publ_contact_author_fax '+33 1.69.15.47.54' loop_ _publ_author_name _publ_author_address K.Senechal-David ;Equipe Chimie Inorganique, UMR8182 ICMMO, B\^at 420, Universit\'e Paris-sud, 91405 ORSAY cedex, France ; N.Zaman ;Stratingh Institute for Chemistry & Zernike Centre for Advanced Materials, Faculty of Mathematics and Natural Science, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands. ; M.Walko ;Stratingh Institute for Chemistry & Zernike Centre for Advanced Materials, Faculty of Mathematics and Natural Science, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands. ; E.Halza ;Stratingh Institute for Chemistry & Zernike Centre for Advanced Materials, Faculty of Mathematics and Natural Science, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands. ; E.Riviere ;Equipe Chimie Inorganique, UMR8182 ICMMO, B\^at 420, Universit\'e Paris-sud, 91405 ORSAY cedex, France ; R.Guillot ;UMR8182 ICMMO, B\^at 420, Universit\'e Paris-sud, 91405 ORSAY cedex, France ; ; B.L.Feringa ; ;Stratingh Institute for Chemistry & Zernike Centre for Advanced Materials, Faculty of Mathematics and Natural Science, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands. ; M.-L.Boillot ;Equipe Chimie Inorganique, UMR8182 ICMMO, B\^at 420, Universit\'e Paris-sud, 91405 ORSAY cedex, France ; _publ_section_title ;Crystal structure and properties of an iron(II) diarylethene derivative: the reversible photochromic switching of the metal ion spin states. ; data_317GuillotICMMO _database_code_depnum_ccdc_archive 'CCDC 614028' _audit_creation_method SHELXL-97 _chemical_name_systematic ;tetra [4-{4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl-thiophen-3-yl)- cyclopent-1-enyl]-5-methyl-thiophen-2-yl}-pyridine] bis(thiocyanto) iron (II) complex ; _chemical_name_common ; tetra (4-(4-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl- thiophen-3-yl)-cyclopent-1-enyl)-5-methyl-thiophen-2-yl)-pyridine) bis(thiocyanto) iron (ii) complex ; _chemical_melting_point 0 _chemical_formula_moiety 'C106 H68 F24 Fe N6 S10, 2(C H4 O), 2(C H2 Cl2)' _chemical_formula_sum 'C110 H80 Cl4 F24 Fe N6 O2 S10' _chemical_formula_weight 2492.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 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 0.3463 0.8444 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 42/n' _symmetry_int_tables_number 86 _symmetry_space_group_name_Hall '-P 4bc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -z-1/2' _cell_length_a 34.6061(8) _cell_length_b 34.6061(8) _cell_length_c 9.4842(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11358.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 9904 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 22.33 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.050 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.457 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5072 _exptl_absorpt_coefficient_mu 0.502 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.924 _exptl_absorpt_correction_T_max 0.978 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'kappa X8 APEX II Bruker' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 50563 _diffrn_reflns_av_R_equivalents 0.0566 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 24.46 _reflns_number_total 8657 _reflns_number_gt 6585 _reflns_threshold_expression (I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1055P)^2^+65.8554P] 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 8657 _refine_ls_number_parameters 711 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0960 _refine_ls_R_factor_gt 0.0787 _refine_ls_wR_factor_ref 0.2109 _refine_ls_wR_factor_gt 0.1918 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.031 _refine_ls_shift/su_mean 0.006 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 Fe Fe 0.5000 0.0000 0.0000 0.0201(3) Uani 1 2 d S . . S1A S 0.69625(4) 0.09146(5) 0.06870(16) 0.0279(4) Uani 1 1 d . . . S2A S 0.83638(5) 0.04774(5) -0.17426(19) 0.0370(5) Uani 1 1 d . . . S1B S 0.59060(5) -0.16330(5) -0.4103(2) 0.0427(5) Uani 1 1 d . . . S2B S 0.51326(8) -0.29527(7) -0.7393(2) 0.0660(7) Uani 1 1 d . . . S1 S 0.54849(7) -0.07823(7) 0.3681(3) 0.0693(7) Uani 1 1 d . . . F2A F 0.68471(10) 0.15741(10) -0.4275(4) 0.0362(9) Uani 1 1 d . . . F1A F 0.71051(11) 0.20261(10) -0.3003(4) 0.0434(10) Uani 1 1 d . . . F6A F 0.81310(11) 0.15481(12) -0.5109(4) 0.0469(11) Uani 1 1 d . . . F4A F 0.74196(12) 0.15254(12) -0.5942(4) 0.0474(11) Uani 1 1 d . . . F5A F 0.80211(11) 0.19896(11) -0.3546(5) 0.0466(11) Uani 1 1 d . . . N1B N 0.52007(14) -0.05533(14) -0.0933(5) 0.0237(12) Uani 1 1 d . . . F3A F 0.74656(12) 0.21277(12) -0.5400(5) 0.0588(13) Uani 1 1 d . . . F5B F 0.52966(14) -0.35859(12) -0.3050(5) 0.0614(13) Uani 1 1 d . . . N1A N 0.55731(14) 0.02698(14) -0.0278(5) 0.0221(11) Uani 1 1 d . . . F3B F 0.53109(15) -0.32382(13) -0.0664(5) 0.0701(14) Uani 1 1 d . . . C2A C 0.71611(16) 0.12052(16) -0.1665(6) 0.0218(14) Uani 1 1 d . . . C4A C 0.66509(16) 0.08594(17) -0.0718(6) 0.0223(14) Uani 1 1 d . . . C12A C 0.84161(17) 0.12025(18) -0.2102(6) 0.0268(15) Uani 1 1 d . . . H156 H 0.8510 0.1454 -0.2148 0.032 Uiso 1 1 calc R . . F6B F 0.59215(14) -0.35464(12) -0.3283(6) 0.0675(14) Uani 1 1 d . . . C9A C 0.77562(17) 0.13727(17) -0.3098(6) 0.0241(14) Uani 1 1 d . . . C20A C 0.60313(17) 0.06180(18) -0.1682(6) 0.0274(15) Uani 1 1 d . . . H2 H 0.6095 0.0722 -0.2556 0.033 Uiso 1 1 calc R . . C20B C 0.55586(18) -0.09045(18) -0.2674(7) 0.0310(16) Uani 1 1 d . . . H1 H 0.5705 -0.0896 -0.3495 0.037 Uiso 1 1 calc R . . F1B F 0.57331(15) -0.26539(12) -0.0145(5) 0.0629(13) Uani 1 1 d . . . C16A C 0.62838(16) 0.06531(16) -0.0558(6) 0.0221(14) Uani 1 1 d . . . F2B F 0.62286(13) -0.28937(14) -0.1206(6) 0.0733(15) Uani 1 1 d . . . C5A C 0.73781(17) 0.14012(16) -0.2786(6) 0.0224(14) Uani 1 1 d . . . C3A C 0.67965(16) 0.10336(16) -0.1879(7) 0.0227(14) Uani 1 1 d . . . H28 H 0.6668 0.1040 -0.2740 0.027 Uiso 1 1 calc R . . C11A C 0.80326(17) 0.10958(17) -0.2545(6) 0.0247(14) Uani 1 1 d . . . N1 N 0.51655(15) -0.02115(16) 0.1976(5) 0.0276(12) Uani 1 1 d . . . C13A C 0.86281(18) 0.09002(19) -0.1610(6) 0.0299(15) Uani 1 1 d . . . F4B F 0.58676(18) -0.35233(14) -0.0585(6) 0.0836(17) Uani 1 1 d . . . C8A C 0.78666(18) 0.16707(18) -0.4165(8) 0.0331(16) Uani 1 1 d . . . C4B C 0.56350(17) -0.16165(18) -0.2567(7) 0.0292(15) Uani 1 1 d . . . C6A C 0.71876(18) 0.16964(17) -0.3701(7) 0.0293(15) Uani 1 1 d . . . C1A C 0.72902(16) 0.11682(17) -0.0313(6) 0.0226(14) Uani 1 1 d . . . C19B C 0.54087(17) -0.05668(18) -0.2102(6) 0.0253(14) Uani 1 1 d . . . H37 H 0.5458 -0.0336 -0.2570 0.030 Uiso 1 1 calc R . . C21A C 0.90219(19) 0.0901(2) -0.1062(7) 0.0351(17) Uani 1 1 d . . . C16B C 0.54875(17) -0.12532(18) -0.2008(7) 0.0269(15) Uani 1 1 d . . . C10A C 0.79666(18) 0.07078(18) -0.2417(7) 0.0293(15) Uani 1 1 d . . . C5B C 0.57058(19) -0.26892(18) -0.2654(8) 0.0370(17) Uani 1 1 d . . . C1 C 0.52987(19) -0.0446(2) 0.2712(7) 0.0321(16) Uani 1 1 d . . . C3B C 0.55799(17) -0.19831(18) -0.2076(7) 0.0306(15) Uani 1 1 d . . . H43 H 0.5443 -0.2037 -0.1256 0.037 Uiso 1 1 calc R . . C2B C 0.57496(19) -0.22749(18) -0.2927(8) 0.0350(17) Uani 1 1 d . . . C14A C 0.76465(18) 0.1318(2) 0.0371(7) 0.0340(16) Uani 1 1 d . . . H45A H 0.7650 0.1240 0.1343 0.051 Uiso 1 1 calc R . . H45B H 0.7650 0.1595 0.0314 0.051 Uiso 1 1 calc R . . H45C H 0.7869 0.1215 -0.0102 0.051 Uiso 1 1 calc R . . C18A C 0.58200(19) 0.0303(2) 0.0778(7) 0.0350(17) Uani 1 1 d . . . H46 H 0.5751 0.0193 0.1638 0.042 Uiso 1 1 calc R . . C7A C 0.74823(19) 0.17759(19) -0.4879(8) 0.0363(17) Uani 1 1 d . . . C13B C 0.5029(2) -0.2533(2) -0.6503(8) 0.0413(18) Uani 1 1 d . . . C18B C 0.51341(19) -0.08969(18) -0.0307(7) 0.0319(16) Uani 1 1 d . . . H50 H 0.4987 -0.0898 0.0515 0.038 Uiso 1 1 calc R . . C19A C 0.56860(18) 0.04291(18) -0.1498(7) 0.0293(15) Uani 1 1 d . . . H51 H 0.5520 0.0411 -0.2267 0.035 Uiso 1 1 calc R . . C22A C 0.9206(2) 0.1250(2) -0.0767(7) 0.0414(18) Uani 1 1 d . . . H52 H 0.9071 0.1480 -0.0867 0.050 Uiso 1 1 calc R . . C7B C 0.5661(2) -0.3258(2) -0.1303(9) 0.049(2) Uani 1 1 d . . . C1B C 0.5940(2) -0.2129(2) -0.4054(9) 0.0441(19) Uani 1 1 d . . . C9B C 0.5560(2) -0.2962(2) -0.3521(8) 0.0391(18) Uani 1 1 d . . . C10B C 0.5368(3) -0.3153(2) -0.6003(9) 0.055(2) Uani 1 1 d . . . C6B C 0.5837(2) -0.2862(2) -0.1299(9) 0.051(2) Uani 1 1 d . . . C17B C 0.52669(19) -0.12421(18) -0.0794(7) 0.0323(16) Uani 1 1 d . . . H58 H 0.5209 -0.1469 -0.0314 0.039 Uiso 1 1 calc R . . C15A C 0.76147(19) 0.04797(18) -0.2800(8) 0.0354(17) Uani 1 1 d . . . H59A H 0.7656 0.0212 -0.2577 0.053 Uiso 1 1 calc R . . H59B H 0.7565 0.0506 -0.3792 0.053 Uiso 1 1 calc R . . H59C H 0.7397 0.0575 -0.2278 0.053 Uiso 1 1 calc R . . C17A C 0.61705(18) 0.0487(2) 0.0697(7) 0.0351(17) Uani 1 1 d . . . H60 H 0.6331 0.0500 0.1483 0.042 Uiso 1 1 calc R . . C11B C 0.5377(2) -0.28993(19) -0.4875(8) 0.0435(19) Uani 1 1 d . . . C21B C 0.4815(2) -0.2213(2) -0.7164(7) 0.0441(19) Uani 1 1 d . . . C25A C 0.9604(2) 0.0573(3) -0.0370(8) 0.050(2) Uani 1 1 d . . . H63 H 0.9738 0.0343 -0.0226 0.060 Uiso 1 1 calc R . . C23A C 0.9583(2) 0.1259(3) -0.0334(7) 0.050(2) Uani 1 1 d . . . H64 H 0.9703 0.1495 -0.0175 0.060 Uiso 1 1 calc R . . C12B C 0.5181(2) -0.2551(2) -0.5201(8) 0.0394(18) Uani 1 1 d . . . H65 H 0.5160 -0.2349 -0.4559 0.047 Uiso 1 1 calc R . . C26A C 0.9227(2) 0.0564(2) -0.0820(7) 0.0437(19) Uani 1 1 d . . . H66 H 0.9108 0.0326 -0.0966 0.052 Uiso 1 1 calc R . . C24A C 0.9784(2) 0.0923(3) -0.0130(8) 0.054(2) Uani 1 1 d . . . H67 H 1.0040 0.0930 0.0167 0.065 Uiso 1 1 calc R . . C8B C 0.5600(2) -0.3353(2) -0.2833(9) 0.052(2) Uani 1 1 d . . . C22B C 0.4882(2) -0.1834(2) -0.6789(8) 0.048(2) Uani 1 1 d . . . H69 H 0.5071 -0.1781 -0.6121 0.058 Uiso 1 1 calc R . . C26B C 0.4539(3) -0.2284(3) -0.8175(9) 0.059(2) Uani 1 1 d . . . H70 H 0.4489 -0.2537 -0.8453 0.071 Uiso 1 1 calc R . . C23B C 0.4680(2) -0.1531(2) -0.7368(9) 0.054(2) Uani 1 1 d . . . H71 H 0.4728 -0.1279 -0.7084 0.065 Uiso 1 1 calc R . . C24B C 0.4398(2) -0.1611(3) -0.8395(8) 0.057(2) Uani 1 1 d . . . H72 H 0.4257 -0.1412 -0.8805 0.069 Uiso 1 1 calc R . . C14B C 0.6155(3) -0.2336(2) -0.5193(10) 0.066(3) Uani 1 1 d . . . H73A H 0.6260 -0.2151 -0.5841 0.099 Uiso 1 1 calc R . . H73B H 0.5981 -0.2506 -0.5685 0.099 Uiso 1 1 calc R . . H73C H 0.6360 -0.2485 -0.4784 0.099 Uiso 1 1 calc R . . C15B C 0.5552(3) -0.3546(3) -0.6191(11) 0.079(3) Uani 1 1 d . . . H74A H 0.5486 -0.3647 -0.7103 0.119 Uiso 1 1 calc R . . H74B H 0.5459 -0.3718 -0.5473 0.119 Uiso 1 1 calc R . . H74C H 0.5828 -0.3522 -0.6117 0.119 Uiso 1 1 calc R . . C25B C 0.4336(3) -0.1986(3) -0.8780(9) 0.065(3) Uani 1 1 d . . . H76 H 0.4153 -0.2041 -0.9468 0.078 Uiso 1 1 calc R . . Cl1 Cl 0.5816(3) 0.8108(3) 0.1691(7) 0.249(3) Uani 1 1 d D . . C2 C 0.6073(4) 0.8535(4) 0.146(3) 0.191(10) Uani 1 1 d D . . H50A H 0.5941 0.8747 0.1925 0.230 Uiso 1 1 calc R . . H50B H 0.6097 0.8595 0.0468 0.230 Uiso 1 1 calc R . . Cl2 Cl 0.6538(3) 0.8465(3) 0.2224(16) 0.379(7) Uani 1 1 d D . . O1M O 0.6790(15) 0.8051(11) -0.161(5) 0.42(2) Uani 1 1 d D . . H1M H 0.6644 0.8094 -0.2272 0.628 Uiso 1 1 calc R . . C1M C 0.6640(19) 0.822(2) -0.037(5) 0.65(8) Uani 1 1 d D . . H1M1 H 0.6825 0.8401 0.0011 0.980 Uiso 1 1 calc R . . H1M2 H 0.6588 0.8025 0.0319 0.980 Uiso 1 1 calc R . . H1M3 H 0.6405 0.8357 -0.0585 0.980 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 Fe 0.0206(7) 0.0226(7) 0.0171(6) 0.0026(5) 0.0004(5) -0.0070(5) S1A 0.0233(8) 0.0404(10) 0.0200(8) -0.0036(7) 0.0029(7) -0.0123(7) S2A 0.0373(10) 0.0293(10) 0.0443(11) -0.0002(8) -0.0016(8) 0.0088(8) S1B 0.0449(11) 0.0280(10) 0.0551(12) -0.0007(9) 0.0218(9) -0.0009(8) S2B 0.0974(18) 0.0534(13) 0.0471(13) -0.0227(11) 0.0121(12) -0.0045(12) S1 0.0777(16) 0.0604(14) 0.0697(16) 0.0355(12) -0.0358(13) -0.0146(12) F2A 0.026(2) 0.034(2) 0.049(2) 0.0128(18) -0.0058(18) -0.0055(16) F1A 0.042(2) 0.025(2) 0.063(3) -0.0022(19) 0.005(2) 0.0065(17) F6A 0.040(2) 0.057(3) 0.043(2) 0.016(2) 0.020(2) 0.0037(19) F4A 0.050(3) 0.061(3) 0.031(2) 0.008(2) 0.0050(19) 0.004(2) F5A 0.039(2) 0.032(2) 0.068(3) 0.011(2) 0.005(2) -0.0147(18) N1B 0.025(3) 0.023(3) 0.023(3) 0.002(2) -0.004(2) -0.006(2) F3A 0.056(3) 0.042(3) 0.079(3) 0.037(2) 0.009(2) 0.002(2) F5B 0.068(3) 0.032(2) 0.084(4) -0.003(2) 0.012(3) -0.015(2) N1A 0.024(3) 0.026(3) 0.016(3) -0.002(2) 0.000(2) -0.006(2) F3B 0.082(4) 0.056(3) 0.072(3) -0.002(3) 0.026(3) -0.020(3) C2A 0.020(3) 0.016(3) 0.030(4) -0.002(3) 0.008(3) -0.002(2) C4A 0.020(3) 0.026(3) 0.021(3) -0.006(3) 0.002(3) -0.004(3) C12A 0.026(3) 0.027(3) 0.027(4) 0.001(3) 0.008(3) 0.000(3) F6B 0.066(3) 0.036(2) 0.100(4) 0.000(3) 0.024(3) 0.017(2) C9A 0.020(3) 0.023(3) 0.029(3) -0.002(3) 0.005(3) -0.006(3) C20A 0.028(4) 0.036(4) 0.018(3) 0.004(3) 0.004(3) -0.011(3) C20B 0.026(4) 0.036(4) 0.031(4) -0.001(3) 0.002(3) -0.007(3) F1B 0.088(4) 0.040(3) 0.061(3) 0.004(2) -0.007(3) 0.001(2) C16A 0.020(3) 0.022(3) 0.024(3) -0.004(3) 0.004(3) -0.004(3) F2B 0.045(3) 0.065(3) 0.111(4) 0.017(3) -0.016(3) -0.001(2) C5A 0.024(3) 0.015(3) 0.029(4) -0.004(3) 0.003(3) -0.002(3) C3A 0.017(3) 0.024(3) 0.027(3) -0.001(3) 0.002(3) -0.001(3) C11A 0.023(3) 0.023(4) 0.028(3) -0.001(3) 0.008(3) 0.003(3) N1 0.029(3) 0.034(3) 0.019(3) 0.002(3) 0.001(2) -0.010(3) C13A 0.028(4) 0.042(4) 0.020(3) -0.005(3) 0.004(3) 0.005(3) F4B 0.116(5) 0.043(3) 0.092(4) 0.011(3) -0.008(4) 0.016(3) C8A 0.024(4) 0.028(4) 0.047(4) 0.005(3) 0.013(3) -0.004(3) C4B 0.022(3) 0.027(4) 0.038(4) -0.003(3) 0.001(3) -0.002(3) C6A 0.027(4) 0.021(3) 0.040(4) -0.002(3) 0.001(3) -0.001(3) C1A 0.017(3) 0.025(3) 0.026(4) -0.008(3) 0.009(3) -0.005(3) C19B 0.025(3) 0.028(4) 0.023(4) 0.002(3) 0.000(3) -0.004(3) C21A 0.030(4) 0.052(5) 0.023(4) 0.000(3) 0.009(3) 0.004(3) C16B 0.024(3) 0.028(4) 0.029(4) -0.001(3) -0.006(3) -0.003(3) C10A 0.026(4) 0.028(4) 0.034(4) -0.002(3) 0.009(3) 0.006(3) C5B 0.029(4) 0.026(4) 0.056(5) 0.000(4) 0.016(3) 0.003(3) C1 0.028(4) 0.042(4) 0.026(4) 0.001(3) -0.004(3) -0.016(3) C3B 0.022(3) 0.034(4) 0.036(4) 0.000(3) 0.002(3) -0.004(3) C2B 0.031(4) 0.020(4) 0.053(5) -0.004(3) 0.007(3) -0.002(3) C14A 0.027(4) 0.044(4) 0.031(4) -0.007(3) 0.003(3) -0.013(3) C18A 0.036(4) 0.048(4) 0.021(4) 0.006(3) 0.004(3) -0.015(3) C7A 0.037(4) 0.027(4) 0.046(4) 0.018(4) 0.006(3) 0.000(3) C13B 0.051(5) 0.039(4) 0.034(4) -0.005(3) 0.011(4) -0.006(4) C18B 0.035(4) 0.034(4) 0.027(4) -0.001(3) 0.005(3) -0.005(3) C19A 0.029(4) 0.037(4) 0.022(4) 0.002(3) -0.004(3) -0.009(3) C22A 0.031(4) 0.062(5) 0.031(4) 0.005(4) 0.002(3) 0.004(4) C7B 0.048(5) 0.037(4) 0.061(5) 0.011(4) 0.008(4) 0.007(4) C1B 0.042(4) 0.028(4) 0.063(5) -0.005(4) 0.016(4) -0.001(3) C9B 0.036(4) 0.031(4) 0.051(5) -0.005(4) 0.018(4) 0.005(3) C10B 0.075(6) 0.037(4) 0.054(5) -0.010(4) 0.015(4) -0.004(4) C6B 0.049(5) 0.034(4) 0.070(6) -0.001(4) 0.002(4) 0.001(4) C17B 0.040(4) 0.022(4) 0.035(4) 0.001(3) 0.009(3) -0.006(3) C15A 0.039(4) 0.021(3) 0.047(4) -0.004(3) 0.000(3) 0.001(3) C17A 0.027(4) 0.061(5) 0.018(3) 0.000(3) 0.000(3) -0.018(3) C11B 0.046(4) 0.028(4) 0.057(5) -0.008(4) 0.020(4) -0.003(3) C21B 0.053(5) 0.053(5) 0.026(4) -0.006(4) 0.008(4) -0.016(4) C25A 0.042(5) 0.082(6) 0.026(4) 0.002(4) 0.005(3) 0.025(5) C23A 0.036(4) 0.082(6) 0.032(4) 0.009(4) -0.006(3) -0.005(4) C12B 0.040(4) 0.033(4) 0.046(5) -0.007(3) 0.011(4) -0.007(3) C26A 0.033(4) 0.064(5) 0.034(4) 0.003(4) 0.006(3) 0.021(4) C24A 0.030(4) 0.103(7) 0.030(4) 0.006(5) -0.003(3) 0.009(5) C8B 0.053(5) 0.032(4) 0.072(6) -0.003(4) 0.019(4) -0.002(4) C22B 0.049(5) 0.051(5) 0.046(5) -0.004(4) -0.001(4) -0.012(4) C26B 0.077(6) 0.063(6) 0.038(5) 0.000(4) -0.008(5) -0.010(5) C23B 0.060(5) 0.054(5) 0.049(5) 0.002(4) 0.007(4) -0.006(4) C24B 0.060(5) 0.073(6) 0.039(5) 0.005(4) 0.001(4) 0.002(5) C14B 0.072(6) 0.033(4) 0.094(7) 0.000(4) 0.048(5) 0.006(4) C15B 0.112(8) 0.049(5) 0.077(7) -0.029(5) 0.017(6) 0.016(5) C25B 0.083(7) 0.073(7) 0.040(5) -0.002(5) -0.016(5) -0.019(5) Cl1 0.291(9) 0.287(9) 0.168(6) 0.019(6) -0.036(6) 0.054(7) C2 0.095(12) 0.187(19) 0.29(3) 0.00(2) -0.067(15) -0.018(12) Cl2 0.274(11) 0.325(12) 0.537(19) 0.203(13) -0.049(11) -0.010(9) O1M 0.52(5) 0.31(4) 0.43(7) 0.13(4) -0.10(6) -0.09(3) C1M 1.2(2) 0.50(10) 0.31(8) 0.02(7) -0.44(11) -0.11(10) _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 N1 2.092(5) 5_655 ? Fe N1 2.092(5) . ? Fe N1A 2.208(5) 5_655 ? Fe N1A 2.208(5) . ? Fe N1B 2.221(5) . ? Fe N1B 2.221(5) 5_655 ? S1A C1A 1.719(6) . ? S1A C4A 1.725(6) . ? S2A C10A 1.713(6) . ? S2A C13A 1.730(7) . ? S1B C1B 1.722(7) . ? S1B C4B 1.734(7) . ? S2B C10B 1.698(9) . ? S2B C13B 1.719(7) . ? S1 C1 1.617(8) . ? F2A C6A 1.365(7) . ? F1A C6A 1.350(7) . ? F6A C8A 1.348(7) . ? F4A C7A 1.347(8) . ? F5A C8A 1.360(8) . ? N1B C19B 1.322(8) . ? N1B C18B 1.349(8) . ? F3A C7A 1.315(7) . ? F5B C8B 1.339(9) . ? N1A C18A 1.322(8) . ? N1A C19A 1.339(8) . ? F3B C7B 1.355(9) . ? C2A C1A 1.364(9) . ? C2A C3A 1.409(8) . ? C2A C5A 1.467(8) . ? C4A C3A 1.353(8) . ? C4A C16A 1.465(8) . ? C12A C13A 1.360(9) . ? C12A C11A 1.440(9) . ? C12A H156 0.9300 . ? F6B C8B 1.365(9) . ? C9A C5A 1.345(8) . ? C9A C11A 1.452(9) . ? C9A C8A 1.494(9) . ? C20A C19A 1.373(9) . ? C20A C16A 1.384(9) . ? C20A H2 0.9300 . ? C20B C16B 1.384(9) . ? C20B C19B 1.389(9) . ? C20B H1 0.9300 . ? F1B C6B 1.359(9) . ? C16A C17A 1.379(9) . ? F2B C6B 1.361(9) . ? C5A C6A 1.494(9) . ? C3A H28 0.9300 . ? C11A C10A 1.368(9) . ? N1 C1 1.165(8) . ? C13A C21A 1.459(9) . ? F4B C7B 1.349(9) . ? C8A C7A 1.536(9) . ? C4B C3B 1.365(9) . ? C4B C16B 1.457(9) . ? C6A C7A 1.538(9) . ? C1A C14A 1.486(8) . ? C19B H37 0.9300 . ? C21A C26A 1.387(10) . ? C21A C22A 1.393(10) . ? C16B C17B 1.382(9) . ? C10A C15A 1.496(9) . ? C5B C9B 1.350(10) . ? C5B C2B 1.465(9) . ? C5B C6B 1.489(11) . ? C3B C2B 1.420(9) . ? C3B H43 0.9300 . ? C2B C1B 1.352(10) . ? C14A H45A 0.9600 . ? C14A H45B 0.9600 . ? C14A H45C 0.9600 . ? C18A C17A 1.372(9) . ? C18A H46 0.9300 . ? C13B C12B 1.345(10) . ? C13B C21B 1.470(11) . ? C18B C17B 1.361(9) . ? C18B H50 0.9300 . ? C19A H51 0.9300 . ? C22A C23A 1.367(10) . ? C22A H52 0.9300 . ? C7B C6B 1.502(11) . ? C7B C8B 1.503(12) . ? C1B C14B 1.494(10) . ? C9B C11B 1.449(11) . ? C9B C8B 1.509(10) . ? C10B C11B 1.384(11) . ? C10B C15B 1.511(11) . ? C17B H58 0.9300 . ? C15A H59A 0.9600 . ? C15A H59B 0.9600 . ? C15A H59C 0.9600 . ? C17A H60 0.9300 . ? C11B C12B 1.417(10) . ? C21B C26B 1.376(11) . ? C21B C22B 1.380(10) . ? C25A C26A 1.370(10) . ? C25A C24A 1.383(12) . ? C25A H63 0.9300 . ? C23A C24A 1.369(12) . ? C23A H64 0.9300 . ? C12B H65 0.9300 . ? C26A H66 0.9300 . ? C24A H67 0.9300 . ? C22B C23B 1.374(11) . ? C22B H69 0.9300 . ? C26B C25B 1.371(12) . ? C26B H70 0.9300 . ? C23B C24B 1.405(12) . ? C23B H71 0.9300 . ? C24B C25B 1.367(12) . ? C24B H72 0.9300 . ? C14B H73A 0.9600 . ? C14B H73B 0.9600 . ? C14B H73C 0.9600 . ? C15B H74A 0.9600 . ? C15B H74B 0.9600 . ? C15B H74C 0.9600 . ? C25B H76 0.9300 . ? Cl1 C2 1.737(9) . ? C2 Cl2 1.78(2) . ? C2 H50A 0.9700 . ? C2 H50B 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 N1 Fe N1 180.0(4) 5_655 . ? N1 Fe N1A 90.53(18) 5_655 5_655 ? N1 Fe N1A 89.47(18) . 5_655 ? N1 Fe N1A 89.47(18) 5_655 . ? N1 Fe N1A 90.53(18) . . ? N1A Fe N1A 180.0(2) 5_655 . ? N1 Fe N1B 91.73(19) 5_655 . ? N1 Fe N1B 88.27(19) . . ? N1A Fe N1B 87.93(17) 5_655 . ? N1A Fe N1B 92.07(17) . . ? N1 Fe N1B 88.27(19) 5_655 5_655 ? N1 Fe N1B 91.73(19) . 5_655 ? N1A Fe N1B 92.07(17) 5_655 5_655 ? N1A Fe N1B 87.93(17) . 5_655 ? N1B Fe N1B 180.0(4) . 5_655 ? C1A S1A C4A 92.5(3) . . ? C10A S2A C13A 93.3(3) . . ? C1B S1B C4B 92.7(3) . . ? C10B S2B C13B 93.7(4) . . ? C19B N1B C18B 115.6(5) . . ? C19B N1B Fe 122.3(4) . . ? C18B N1B Fe 122.1(4) . . ? C18A N1A C19A 115.5(5) . . ? C18A N1A Fe 121.8(4) . . ? C19A N1A Fe 122.6(4) . . ? C1A C2A C3A 112.9(5) . . ? C1A C2A C5A 123.8(5) . . ? C3A C2A C5A 123.3(6) . . ? C3A C4A C16A 128.6(6) . . ? C3A C4A S1A 110.3(4) . . ? C16A C4A S1A 121.1(4) . . ? C13A C12A C11A 113.6(6) . . ? C13A C12A H156 123.2 . . ? C11A C12A H156 123.2 . . ? C5A C9A C11A 127.6(6) . . ? C5A C9A C8A 110.3(5) . . ? C11A C9A C8A 122.1(5) . . ? C19A C20A C16A 119.5(6) . . ? C19A C20A H2 120.2 . . ? C16A C20A H2 120.2 . . ? C16B C20B C19B 119.3(6) . . ? C16B C20B H1 120.3 . . ? C19B C20B H1 120.4 . . ? C17A C16A C20A 116.7(5) . . ? C17A C16A C4A 122.6(5) . . ? C20A C16A C4A 120.7(5) . . ? C9A C5A C2A 128.6(6) . . ? C9A C5A C6A 110.6(5) . . ? C2A C5A C6A 120.7(5) . . ? C4A C3A C2A 113.8(6) . . ? C4A C3A H28 123.1 . . ? C2A C3A H28 123.1 . . ? C10A C11A C12A 112.3(5) . . ? C10A C11A C9A 124.8(6) . . ? C12A C11A C9A 122.9(5) . . ? C1 N1 Fe 152.6(5) . . ? C12A C13A C21A 128.6(6) . . ? C12A C13A S2A 109.9(5) . . ? C21A C13A S2A 121.5(5) . . ? F6A C8A F5A 106.0(5) . . ? F6A C8A C9A 113.9(5) . . ? F5A C8A C9A 111.6(6) . . ? F6A C8A C7A 111.7(6) . . ? F5A C8A C7A 109.8(5) . . ? C9A C8A C7A 103.9(5) . . ? C3B C4B C16B 129.0(6) . . ? C3B C4B S1B 109.4(5) . . ? C16B C4B S1B 121.6(5) . . ? F1A C6A F2A 106.0(5) . . ? F1A C6A C5A 112.7(5) . . ? F2A C6A C5A 113.6(5) . . ? F1A C6A C7A 110.2(5) . . ? F2A C6A C7A 109.8(5) . . ? C5A C6A C7A 104.6(5) . . ? C2A C1A C14A 130.5(5) . . ? C2A C1A S1A 110.5(4) . . ? C14A C1A S1A 119.0(5) . . ? N1B C19B C20B 124.1(6) . . ? N1B C19B H37 118.0 . . ? C20B C19B H37 118.0 . . ? C26A C21A C22A 117.5(7) . . ? C26A C21A C13A 122.4(7) . . ? C22A C21A C13A 120.1(6) . . ? C17B C16B C20B 117.0(6) . . ? C17B C16B C4B 121.4(6) . . ? C20B C16B C4B 121.6(6) . . ? C11A C10A C15A 129.2(6) . . ? C11A C10A S2A 110.9(5) . . ? C15A C10A S2A 119.9(5) . . ? C9B C5B C2B 128.1(7) . . ? C9B C5B C6B 111.0(6) . . ? C2B C5B C6B 120.9(7) . . ? N1 C1 S1 177.9(6) . . ? C4B C3B C2B 114.2(6) . . ? C4B C3B H43 122.9 . . ? C2B C3B H43 122.9 . . ? C1B C2B C3B 112.7(6) . . ? C1B C2B C5B 123.6(6) . . ? C3B C2B C5B 123.6(6) . . ? C1A C14A H45A 109.5 . . ? C1A C14A H45B 109.5 . . ? H45A C14A H45B 109.5 . . ? C1A C14A H45C 109.4 . . ? H45A C14A H45C 109.5 . . ? H45B C14A H45C 109.5 . . ? N1A C18A C17A 124.7(6) . . ? N1A C18A H46 117.7 . . ? C17A C18A H46 117.7 . . ? F3A C7A F4A 107.9(6) . . ? F3A C7A C8A 115.0(6) . . ? F4A C7A C8A 108.5(5) . . ? F3A C7A C6A 114.2(6) . . ? F4A C7A C6A 108.8(5) . . ? C8A C7A C6A 102.2(5) . . ? C12B C13B C21B 128.6(7) . . ? C12B C13B S2B 109.2(6) . . ? C21B C13B S2B 122.1(6) . . ? N1B C18B C17B 124.5(6) . . ? N1B C18B H50 117.8 . . ? C17B C18B H50 117.8 . . ? N1A C19A C20A 124.0(6) . . ? N1A C19A H51 118.0 . . ? C20A C19A H51 118.0 . . ? C23A C22A C21A 121.1(7) . . ? C23A C22A H52 119.4 . . ? C21A C22A H52 119.5 . . ? F4B C7B F3B 106.5(6) . . ? F4B C7B C6B 113.8(7) . . ? F3B C7B C6B 108.4(6) . . ? F4B C7B C8B 114.3(7) . . ? F3B C7B C8B 108.6(7) . . ? C6B C7B C8B 105.0(7) . . ? C2B C1B C14B 129.5(6) . . ? C2B C1B S1B 111.1(5) . . ? C14B C1B S1B 119.5(6) . . ? C5B C9B C11B 126.7(7) . . ? C5B C9B C8B 109.3(7) . . ? C11B C9B C8B 124.0(7) . . ? C11B C10B C15B 130.7(9) . . ? C11B C10B S2B 110.6(6) . . ? C15B C10B S2B 118.5(7) . . ? F1B C6B F2B 104.8(7) . . ? F1B C6B C5B 113.7(6) . . ? F2B C6B C5B 113.1(7) . . ? F1B C6B C7B 112.2(7) . . ? F2B C6B C7B 109.3(6) . . ? C5B C6B C7B 103.9(7) . . ? C18B C17B C16B 119.6(6) . . ? C18B C17B H58 120.2 . . ? C16B C17B H58 120.2 . . ? C10A C15A H59A 109.5 . . ? C10A C15A H59B 109.5 . . ? H59A C15A H59B 109.5 . . ? C10A C15A H59C 109.5 . . ? H59A C15A H59C 109.5 . . ? H59B C15A H59C 109.5 . . ? C18A C17A C16A 119.6(6) . . ? C18A C17A H60 120.2 . . ? C16A C17A H60 120.2 . . ? C10B C11B C12B 111.1(8) . . ? C10B C11B C9B 126.8(7) . . ? C12B C11B C9B 122.1(6) . . ? C26B C21B C22B 117.7(8) . . ? C26B C21B C13B 120.9(7) . . ? C22B C21B C13B 121.4(7) . . ? C26A C25A C24A 120.0(8) . . ? C26A C25A H63 120.0 . . ? C24A C25A H63 120.0 . . ? C22A C23A C24A 120.5(8) . . ? C22A C23A H64 119.7 . . ? C24A C23A H64 119.7 . . ? C13B C12B C11B 115.3(7) . . ? C13B C12B H65 122.4 . . ? C11B C12B H65 122.3 . . ? C25A C26A C21A 121.3(8) . . ? C25A C26A H66 119.3 . . ? C21A C26A H66 119.4 . . ? C23A C24A C25A 119.5(7) . . ? C23A C24A H67 120.3 . . ? C25A C24A H67 120.3 . . ? F5B C8B F6B 107.3(6) . . ? F5B C8B C7B 112.9(7) . . ? F6B C8B C7B 107.2(7) . . ? F5B C8B C9B 113.6(7) . . ? F6B C8B C9B 112.2(6) . . ? C7B C8B C9B 103.5(6) . . ? C23B C22B C21B 122.4(8) . . ? C23B C22B H69 118.8 . . ? C21B C22B H69 118.8 . . ? C25B C26B C21B 120.9(8) . . ? C25B C26B H70 119.6 . . ? C21B C26B H70 119.6 . . ? C22B C23B C24B 118.8(8) . . ? C22B C23B H71 120.6 . . ? C24B C23B H71 120.6 . . ? C25B C24B C23B 118.6(8) . . ? C25B C24B H72 120.7 . . ? C23B C24B H72 120.7 . . ? C1B C14B H73A 109.5 . . ? C1B C14B H73B 109.5 . . ? H73A C14B H73B 109.5 . . ? C1B C14B H73C 109.5 . . ? H73A C14B H73C 109.5 . . ? H73B C14B H73C 109.5 . . ? C10B C15B H74A 109.4 . . ? C10B C15B H74B 109.6 . . ? H74A C15B H74B 109.5 . . ? C10B C15B H74C 109.4 . . ? H74A C15B H74C 109.5 . . ? H74B C15B H74C 109.5 . . ? C24B C25B C26B 121.5(8) . . ? C24B C25B H76 119.2 . . ? C26B C25B H76 119.2 . . ? Cl1 C2 Cl2 107.3(9) . . ? Cl1 C2 H50A 110.5 . . ? Cl2 C2 H50A 110.7 . . ? Cl1 C2 H50B 110.0 . . ? Cl2 C2 H50B 109.7 . . ? H50A C2 H50B 108.5 . . ? 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 Fe N1B C19B 44.2(5) 5_655 . . . ? N1 Fe N1B C19B -135.8(5) . . . . ? N1A Fe N1B C19B 134.6(5) 5_655 . . . ? N1A Fe N1B C19B -45.4(5) . . . . ? N1 Fe N1B C18B 40.9(5) . . . . ? N1A Fe N1B C18B -48.6(5) 5_655 . . . ? N1A Fe N1B C18B 131.4(5) . . . . ? N1 Fe N1A C18A 167.8(5) 5_655 . . . ? N1 Fe N1A C18A -12.2(5) . . . . ? N1B Fe N1A C18A 79.5(5) 5_655 . . . ? N1 Fe N1A C19A -8.5(5) 5_655 . . . ? N1 Fe N1A C19A 171.5(5) . . . . ? N1B Fe N1A C19A 83.2(5) . . . . ? N1B Fe N1A C19A -96.8(5) 5_655 . . . ? C1A S1A C4A C3A -0.7(5) . . . . ? C1A S1A C4A C16A -179.7(5) . . . . ? C19A C20A C16A C17A 0.9(9) . . . . ? C19A C20A C16A C4A -178.9(6) . . . . ? C3A C4A C16A C17A 179.8(6) . . . . ? S1A C4A C16A C17A -1.3(8) . . . . ? C3A C4A C16A C20A -0.4(10) . . . . ? S1A C4A C16A C20A 178.5(5) . . . . ? C11A C9A C5A C2A 10.4(10) . . . . ? C8A C9A C5A C2A -170.7(6) . . . . ? C11A C9A C5A C6A -173.7(6) . . . . ? C8A C9A C5A C6A 5.1(7) . . . . ? C1A C2A C5A C9A 44.3(9) . . . . ? C3A C2A C5A C9A -135.5(7) . . . . ? C1A C2A C5A C6A -131.2(6) . . . . ? C3A C2A C5A C6A 49.0(8) . . . . ? C16A C4A C3A C2A -179.7(6) . . . . ? S1A C4A C3A C2A 1.3(7) . . . . ? C1A C2A C3A C4A -1.4(8) . . . . ? C5A C2A C3A C4A 178.4(5) . . . . ? C13A C12A C11A C10A -1.9(8) . . . . ? C13A C12A C11A C9A 179.7(6) . . . . ? C5A C9A C11A C10A 45.4(10) . . . . ? C8A C9A C11A C10A -133.3(7) . . . . ? C5A C9A C11A C12A -136.4(7) . . . . ? C8A C9A C11A C12A 44.9(9) . . . . ? N1A Fe N1 C1 89.7(10) 5_655 . . . ? N1A Fe N1 C1 -90.3(10) . . . . ? N1B Fe N1 C1 1.7(10) . . . . ? N1B Fe N1 C1 -178.3(10) 5_655 . . . ? C11A C12A C13A C21A -179.1(6) . . . . ? C11A C12A C13A S2A 2.0(7) . . . . ? C10A S2A C13A C12A -1.3(5) . . . . ? C10A S2A C13A C21A 179.7(5) . . . . ? C5A C9A C8A F6A -143.4(6) . . . . ? C11A C9A C8A F6A 35.5(9) . . . . ? C5A C9A C8A F5A 96.6(6) . . . . ? C11A C9A C8A F5A -84.5(7) . . . . ? C5A C9A C8A C7A -21.7(7) . . . . ? C11A C9A C8A C7A 157.2(6) . . . . ? C1B S1B C4B C3B 0.0(5) . . . . ? C1B S1B C4B C16B -177.5(6) . . . . ? C9A C5A C6A F1A -106.1(6) . . . . ? C2A C5A C6A F1A 70.1(7) . . . . ? C9A C5A C6A F2A 133.3(6) . . . . ? C2A C5A C6A F2A -50.5(8) . . . . ? C9A C5A C6A C7A 13.6(7) . . . . ? C2A C5A C6A C7A -170.2(5) . . . . ? C3A C2A C1A C14A -177.3(6) . . . . ? C5A C2A C1A C14A 3.0(10) . . . . ? C3A C2A C1A S1A 0.9(6) . . . . ? C5A C2A C1A S1A -178.9(4) . . . . ? C4A S1A C1A C2A -0.1(5) . . . . ? C4A S1A C1A C14A 178.2(5) . . . . ? C18B N1B C19B C20B -0.8(9) . . . . ? Fe N1B C19B C20B 176.1(5) . . . . ? C16B C20B C19B N1B 0.6(9) . . . . ? C12A C13A C21A C26A -168.6(7) . . . . ? S2A C13A C21A C26A 10.1(9) . . . . ? C12A C13A C21A C22A 11.0(10) . . . . ? S2A C13A C21A C22A -170.3(5) . . . . ? C19B C20B C16B C17B 0.1(9) . . . . ? C19B C20B C16B C4B 179.5(6) . . . . ? C3B C4B C16B C17B 2.1(10) . . . . ? S1B C4B C16B C17B 179.0(5) . . . . ? C3B C4B C16B C20B -177.3(6) . . . . ? S1B C4B C16B C20B -0.3(8) . . . . ? C12A C11A C10A C15A -177.9(6) . . . . ? C9A C11A C10A C15A 0.5(11) . . . . ? C12A C11A C10A S2A 0.9(7) . . . . ? C9A C11A C10A S2A 179.3(5) . . . . ? C13A S2A C10A C11A 0.2(5) . . . . ? C13A S2A C10A C15A 179.1(5) . . . . ? C16B C4B C3B C2B 176.7(6) . . . . ? S1B C4B C3B C2B -0.5(7) . . . . ? C4B C3B C2B C1B 1.0(9) . . . . ? C4B C3B C2B C5B -175.9(6) . . . . ? C9B C5B C2B C1B -54.5(11) . . . . ? C6B C5B C2B C1B 123.9(8) . . . . ? C9B C5B C2B C3B 122.1(8) . . . . ? C6B C5B C2B C3B -59.5(9) . . . . ? C19A N1A C18A C17A 0.5(10) . . . . ? Fe N1A C18A C17A -176.0(5) . . . . ? F6A C8A C7A F3A -84.2(7) . . . . ? F5A C8A C7A F3A 33.0(8) . . . . ? C9A C8A C7A F3A 152.5(6) . . . . ? F6A C8A C7A F4A 36.7(7) . . . . ? F5A C8A C7A F4A 153.9(5) . . . . ? C9A C8A C7A F4A -86.6(6) . . . . ? F6A C8A C7A C6A 151.5(5) . . . . ? F5A C8A C7A C6A -91.3(6) . . . . ? C9A C8A C7A C6A 28.2(6) . . . . ? F1A C6A C7A F3A -28.9(8) . . . . ? F2A C6A C7A F3A 87.4(7) . . . . ? C5A C6A C7A F3A -150.4(6) . . . . ? F1A C6A C7A F4A -149.5(5) . . . . ? F2A C6A C7A F4A -33.2(7) . . . . ? C5A C6A C7A F4A 89.1(6) . . . . ? F1A C6A C7A C8A 95.9(6) . . . . ? F2A C6A C7A C8A -147.8(5) . . . . ? C5A C6A C7A C8A -25.5(6) . . . . ? C10B S2B C13B C12B 1.5(6) . . . . ? C10B S2B C13B C21B 179.7(6) . . . . ? C19B N1B C18B C17B 0.4(9) . . . . ? Fe N1B C18B C17B -176.6(5) . . . . ? C18A N1A C19A C20A -0.3(9) . . . . ? Fe N1A C19A C20A 176.2(5) . . . . ? C16A C20A C19A N1A -0.4(10) . . . . ? C26A C21A C22A C23A 3.7(10) . . . . ? C13A C21A C22A C23A -176.0(6) . . . . ? C3B C2B C1B C14B -180.0(8) . . . . ? C5B C2B C1B C14B -3.0(13) . . . . ? C3B C2B C1B S1B -1.0(8) . . . . ? C5B C2B C1B S1B 175.9(6) . . . . ? C4B S1B C1B C2B 0.6(6) . . . . ? C4B S1B C1B C14B 179.7(7) . . . . ? C2B C5B C9B C11B -6.9(11) . . . . ? C6B C5B C9B C11B 174.6(7) . . . . ? C2B C5B C9B C8B 175.8(6) . . . . ? C6B C5B C9B C8B -2.7(8) . . . . ? C13B S2B C10B C11B -1.5(6) . . . . ? C13B S2B C10B C15B -177.3(7) . . . . ? C9B C5B C6B F1B -136.3(6) . . . . ? C2B C5B C6B F1B 45.1(9) . . . . ? C9B C5B C6B F2B 104.3(7) . . . . ? C2B C5B C6B F2B -74.3(8) . . . . ? C9B C5B C6B C7B -14.1(8) . . . . ? C2B C5B C6B C7B 167.3(6) . . . . ? F4B C7B C6B F1B -86.1(8) . . . . ? F3B C7B C6B F1B 32.2(9) . . . . ? C8B C7B C6B F1B 148.1(7) . . . . ? F4B C7B C6B F2B 29.7(10) . . . . ? F3B C7B C6B F2B 147.9(7) . . . . ? C8B C7B C6B F2B -96.1(8) . . . . ? F4B C7B C6B C5B 150.7(7) . . . . ? F3B C7B C6B C5B -91.0(7) . . . . ? C8B C7B C6B C5B 24.9(8) . . . . ? N1B C18B C17B C16B 0.3(10) . . . . ? C20B C16B C17B C18B -0.6(9) . . . . ? C4B C16B C17B C18B -179.9(6) . . . . ? N1A C18A C17A C16A 0.0(11) . . . . ? C20A C16A C17A C18A -0.7(10) . . . . ? C4A C16A C17A C18A 179.0(6) . . . . ? C15B C10B C11B C12B 176.2(9) . . . . ? S2B C10B C11B C12B 1.1(8) . . . . ? C15B C10B C11B C9B -3.1(14) . . . . ? S2B C10B C11B C9B -178.2(6) . . . . ? C5B C9B C11B C10B 151.7(8) . . . . ? C8B C9B C11B C10B -31.3(11) . . . . ? C5B C9B C11B C12B -27.6(11) . . . . ? C8B C9B C11B C12B 149.4(7) . . . . ? C12B C13B C21B C26B -150.7(8) . . . . ? S2B C13B C21B C26B 31.4(10) . . . . ? C12B C13B C21B C22B 29.1(12) . . . . ? S2B C13B C21B C22B -148.8(6) . . . . ? C21A C22A C23A C24A -2.3(11) . . . . ? C21B C13B C12B C11B -179.2(7) . . . . ? S2B C13B C12B C11B -1.1(8) . . . . ? C10B C11B C12B C13B 0.0(9) . . . . ? C9B C11B C12B C13B 179.4(6) . . . . ? C24A C25A C26A C21A 0.9(11) . . . . ? C22A C21A C26A C25A -2.9(10) . . . . ? C13A C21A C26A C25A 176.7(6) . . . . ? C22A C23A C24A C25A 0.1(11) . . . . ? C26A C25A C24A C23A 0.6(11) . . . . ? F4B C7B C8B F5B 84.9(8) . . . . ? F3B C7B C8B F5B -33.8(8) . . . . ? C6B C7B C8B F5B -149.6(6) . . . . ? F4B C7B C8B F6B -33.1(9) . . . . ? F3B C7B C8B F6B -151.8(6) . . . . ? C6B C7B C8B F6B 92.4(7) . . . . ? F4B C7B C8B C9B -151.8(6) . . . . ? F3B C7B C8B C9B 89.5(7) . . . . ? C6B C7B C8B C9B -26.4(8) . . . . ? C5B C9B C8B F5B 141.2(7) . . . . ? C11B C9B C8B F5B -36.2(10) . . . . ? C5B C9B C8B F6B -96.9(8) . . . . ? C11B C9B C8B F6B 85.7(9) . . . . ? C5B C9B C8B C7B 18.4(8) . . . . ? C11B C9B C8B C7B -159.0(7) . . . . ? C26B C21B C22B C23B 1.3(12) . . . . ? C13B C21B C22B C23B -178.4(7) . . . . ? C22B C21B C26B C25B -0.5(12) . . . . ? C13B C21B C26B C25B 179.3(8) . . . . ? C21B C22B C23B C24B -1.1(12) . . . . ? C22B C23B C24B C25B 0.0(12) . . . . ? C23B C24B C25B C26B 0.8(13) . . . . ? C21B C26B C25B C24B -0.6(14) . . . . ? _diffrn_measured_fraction_theta_max 0.922 _diffrn_reflns_theta_full 24.46 _diffrn_measured_fraction_theta_full 0.922 _refine_diff_density_max 0.753 _refine_diff_density_min -0.653 _refine_diff_density_rms 0.098