data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Hirotsu, Masakazu' _publ_contact_author_email mhiro@sci.osaka-cu.ac.jp _publ_section_title ; Carbon-sulfur bond cleavage reactions of dibenzothiophene derivatives mediated by iron and ruthenium carbonyls ; _publ_author_name M.Hirotsu # Attachment '- hirotsu.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 779898' #TrackingRef '- hirotsu.cif' #============================================================================== _audit_creation_date 2009-09-13 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C31 H14 N2 O9 Ru3 S ' _chemical_formula_moiety 'C31 H14 N2 O9 Ru3 S ' _chemical_formula_weight 893.73 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 11.5530(7) _cell_length_b 16.4925(11) _cell_length_c 16.1736(11) _cell_angle_alpha 90.0000 _cell_angle_beta 91.766(2) _cell_angle_gamma 90.0000 _cell_volume 3080.2(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10308 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_diffrn 1.927 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736.00 _exptl_absorpt_coefficient_mu 1.578 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.765 _exptl_absorpt_correction_T_max 0.868 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 29369 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.977 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 20 _diffrn_ambient_temperature 193.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6881 _reflns_number_gt 5278 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0461 _refine_ls_wR_factor_ref 0.1086 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6881 _refine_ls_number_parameters 429 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0007Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 3.79 _refine_diff_density_min -1.17 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 0.91519(3) 0.21517(2) 0.36796(2) 0.02213(9) Uani 1.00 1 d . . . Ru(2) Ru 1.08150(3) 0.25403(2) 0.14721(2) 0.02421(10) Uani 1.00 1 d . . . Ru(3) Ru 0.85387(3) 0.24491(2) 0.10906(2) 0.02346(10) Uani 1.00 1 d . . . S(1) S 0.94710(10) 0.17348(7) 0.22209(7) 0.0260(2) Uani 1.00 1 d . . . O(1) O 0.8862(2) 0.34797(19) 0.18415(18) 0.0245(8) Uani 1.00 1 d . . . O(2) O 0.8757(3) 0.2593(2) 0.5454(2) 0.0408(11) Uani 1.00 1 d . . . O(3) O 1.1525(3) 0.2867(2) 0.3981(2) 0.0414(10) Uani 1.00 1 d . . . O(4) O 1.1439(3) 0.1024(2) 0.0432(2) 0.0555(13) Uani 1.00 1 d . . . O(5) O 1.1559(3) 0.3826(2) 0.0262(2) 0.0529(12) Uani 1.00 1 d . . . O(6) O 1.3094(3) 0.2550(3) 0.2483(2) 0.0679(16) Uani 1.00 1 d . . . O(7) O 0.8596(4) 0.0957(2) 0.0005(2) 0.0638(14) Uani 1.00 1 d . . . O(8) O 0.8345(3) 0.3559(2) -0.0411(2) 0.0543(13) Uani 1.00 1 d . . . O(9) O 0.5963(3) 0.2134(3) 0.1406(2) 0.0604(14) Uani 1.00 1 d . . . N(1) N 0.9556(3) 0.0870(2) 0.3846(2) 0.0264(10) Uani 1.00 1 d . . . N(2) N 0.7581(3) 0.1604(2) 0.3532(2) 0.0253(10) Uani 1.00 1 d . . . C(1) C 1.0594(4) 0.0533(3) 0.3986(3) 0.0338(13) Uani 1.00 1 d . . . C(2) C 1.0759(4) -0.0297(3) 0.3994(3) 0.0395(15) Uani 1.00 1 d . . . C(3) C 0.9825(5) -0.0796(3) 0.3835(3) 0.0452(16) Uani 1.00 1 d . . . C(4) C 0.8753(4) -0.0460(3) 0.3692(3) 0.0352(14) Uani 1.00 1 d . . . C(5) C 0.8629(4) 0.0374(2) 0.3703(2) 0.0281(12) Uani 1.00 1 d . . . C(6) C 0.7508(4) 0.0787(2) 0.3546(2) 0.0267(12) Uani 1.00 1 d . . . C(7) C 0.6446(4) 0.0415(3) 0.3442(2) 0.0337(13) Uani 1.00 1 d . . . C(8) C 0.5465(4) 0.0888(3) 0.3333(3) 0.0382(14) Uani 1.00 1 d . . . C(9) C 0.5555(4) 0.1717(3) 0.3330(3) 0.0341(13) Uani 1.00 1 d . . . C(10) C 0.6637(3) 0.2081(2) 0.3420(2) 0.0259(11) Uani 1.00 1 d . . . C(11) C 0.6902(3) 0.2947(2) 0.3404(2) 0.0246(11) Uani 1.00 1 d . . . C(12) C 0.6031(4) 0.3530(3) 0.3375(2) 0.0342(14) Uani 1.00 1 d . . . C(13) C 0.6313(4) 0.4343(3) 0.3371(2) 0.0341(14) Uani 1.00 1 d . . . C(14) C 0.7463(4) 0.4568(3) 0.3372(2) 0.0308(13) Uani 1.00 1 d . . . C(15) C 0.8357(4) 0.3997(2) 0.3388(2) 0.0273(12) Uani 1.00 1 d . . . C(16) C 0.8099(4) 0.3162(2) 0.3445(2) 0.0257(11) Uani 1.00 1 d . . . C(17) C 0.9561(4) 0.4318(2) 0.3310(2) 0.0288(12) Uani 1.00 1 d . . . C(18) C 0.9967(5) 0.4899(3) 0.3864(3) 0.0410(15) Uani 1.00 1 d . . . C(19) C 1.1065(5) 0.5222(3) 0.3809(3) 0.0504(18) Uani 1.00 1 d . . . C(20) C 1.1800(5) 0.4960(3) 0.3213(3) 0.0496(17) Uani 1.00 1 d . . . C(21) C 1.1414(4) 0.4371(3) 0.2650(3) 0.0350(14) Uani 1.00 1 d . . . C(22) C 1.0305(4) 0.4049(2) 0.2682(2) 0.0266(11) Uani 1.00 1 d . . . C(23) C 0.9908(4) 0.3452(2) 0.2058(2) 0.0256(11) Uani 1.00 1 d . . . C(24) C 0.8903(4) 0.2408(2) 0.4791(3) 0.0269(12) Uani 1.00 1 d . . . C(25) C 1.0626(4) 0.2621(2) 0.3826(2) 0.0282(12) Uani 1.00 1 d . . . C(26) C 1.1237(4) 0.1582(3) 0.0811(3) 0.0361(14) Uani 1.00 1 d . . . C(27) C 1.1280(4) 0.3319(3) 0.0696(2) 0.0338(13) Uani 1.00 1 d . . . C(28) C 1.2219(4) 0.2542(3) 0.2139(3) 0.0391(15) Uani 1.00 1 d . . . C(29) C 0.8572(4) 0.1516(3) 0.0418(3) 0.0386(15) Uani 1.00 1 d . . . C(30) C 0.8417(4) 0.3134(3) 0.0138(3) 0.0326(13) Uani 1.00 1 d . . . C(31) C 0.6916(4) 0.2291(3) 0.1325(3) 0.0335(14) Uani 1.00 1 d . . . H(1) H 1.1241 0.0880 0.4081 0.040 Uiso 1.00 1 c R . . H(2) H 1.1506 -0.0519 0.4109 0.047 Uiso 1.00 1 c R . . H(3) H 0.9925 -0.1368 0.3824 0.054 Uiso 1.00 1 c R . . H(4) H 0.8095 -0.0795 0.3587 0.042 Uiso 1.00 1 c R . . H(5) H 0.6394 -0.0159 0.3442 0.041 Uiso 1.00 1 c R . . H(6) H 0.4727 0.0640 0.3262 0.046 Uiso 1.00 1 c R . . H(7) H 0.4882 0.2045 0.3268 0.041 Uiso 1.00 1 c R . . H(8) H 0.5242 0.3367 0.3357 0.041 Uiso 1.00 1 c R . . H(9) H 0.5719 0.4741 0.3367 0.041 Uiso 1.00 1 c R . . H(10) H 0.7654 0.5129 0.3361 0.037 Uiso 1.00 1 c R . . H(11) H 0.9478 0.5076 0.4290 0.049 Uiso 1.00 1 c R . . H(12) H 1.1315 0.5630 0.4188 0.060 Uiso 1.00 1 c R . . H(13) H 1.2561 0.5175 0.3187 0.059 Uiso 1.00 1 c R . . H(14) H 1.1914 0.4189 0.2233 0.042 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.02080(19) 0.0218(2) 0.02359(18) 0.00043(15) -0.00275(15) 0.00104(14) Ru(2) 0.0201(2) 0.0301(2) 0.02235(19) 0.00401(15) -0.00075(16) -0.00013(14) Ru(3) 0.0227(2) 0.0255(2) 0.02191(19) 0.00218(15) -0.00485(16) -0.00178(14) S(1) 0.0277(6) 0.0248(6) 0.0253(5) 0.0028(4) -0.0014(5) 0.0007(4) O(1) 0.0238(16) 0.0247(17) 0.0247(14) 0.0001(13) -0.0029(13) -0.0006(12) O(2) 0.039(2) 0.057(2) 0.0269(18) -0.0008(17) 0.0001(17) -0.0101(15) O(3) 0.0271(19) 0.050(2) 0.047(2) -0.0087(17) -0.0111(17) 0.0086(17) O(4) 0.063(2) 0.053(2) 0.050(2) 0.032(2) -0.009(2) -0.016(2) O(5) 0.060(2) 0.054(2) 0.045(2) -0.017(2) 0.005(2) 0.0117(19) O(6) 0.031(2) 0.109(4) 0.062(2) 0.018(2) -0.022(2) -0.008(2) O(7) 0.083(3) 0.046(2) 0.061(2) 0.010(2) -0.015(2) -0.029(2) O(8) 0.057(2) 0.064(3) 0.042(2) 0.003(2) -0.004(2) 0.023(2) O(9) 0.030(2) 0.087(3) 0.063(2) -0.010(2) -0.002(2) 0.007(2) N(1) 0.030(2) 0.025(2) 0.0238(18) 0.0047(17) 0.0010(17) 0.0035(15) N(2) 0.025(2) 0.027(2) 0.0239(18) -0.0007(16) -0.0006(16) 0.0001(15) C(1) 0.028(2) 0.036(3) 0.037(2) 0.006(2) -0.007(2) 0.006(2) C(2) 0.042(3) 0.031(3) 0.046(2) 0.013(2) -0.003(2) 0.004(2) C(3) 0.059(3) 0.028(3) 0.048(3) 0.008(2) -0.006(2) 0.001(2) C(4) 0.040(3) 0.025(2) 0.040(2) 0.002(2) -0.002(2) 0.002(2) C(5) 0.033(2) 0.029(2) 0.022(2) -0.001(2) 0.000(2) 0.0030(18) C(6) 0.029(2) 0.028(2) 0.023(2) 0.001(2) 0.000(2) -0.0007(18) C(7) 0.039(2) 0.028(2) 0.035(2) -0.006(2) 0.003(2) -0.004(2) C(8) 0.028(2) 0.038(3) 0.048(2) -0.008(2) -0.007(2) -0.003(2) C(9) 0.020(2) 0.038(3) 0.044(2) 0.002(2) -0.007(2) -0.003(2) C(10) 0.024(2) 0.030(2) 0.024(2) 0.001(2) -0.0016(19) -0.0010(18) C(11) 0.025(2) 0.028(2) 0.020(2) 0.0003(19) -0.0023(19) 0.0017(17) C(12) 0.033(2) 0.036(3) 0.032(2) 0.006(2) -0.002(2) 0.001(2) C(13) 0.033(2) 0.035(3) 0.035(2) 0.010(2) 0.000(2) -0.001(2) C(14) 0.037(2) 0.027(2) 0.029(2) 0.001(2) 0.003(2) -0.0069(19) C(15) 0.032(2) 0.029(2) 0.020(2) 0.003(2) 0.002(2) -0.0036(18) C(16) 0.034(2) 0.023(2) 0.020(2) 0.000(2) 0.001(2) 0.0003(17) C(17) 0.034(2) 0.023(2) 0.029(2) 0.000(2) -0.004(2) -0.0009(18) C(18) 0.050(3) 0.040(3) 0.033(2) -0.007(2) -0.004(2) -0.009(2) C(19) 0.055(3) 0.050(3) 0.046(3) -0.019(3) -0.012(3) -0.014(2) C(20) 0.038(3) 0.057(4) 0.053(3) -0.020(2) -0.006(2) -0.010(2) C(21) 0.031(2) 0.039(3) 0.035(2) -0.003(2) -0.001(2) 0.004(2) C(22) 0.029(2) 0.024(2) 0.027(2) 0.001(2) -0.002(2) 0.0043(18) C(23) 0.027(2) 0.026(2) 0.023(2) 0.003(2) -0.0041(19) 0.0026(18) C(24) 0.021(2) 0.028(2) 0.032(2) -0.0012(19) -0.002(2) 0.0065(19) C(25) 0.024(2) 0.032(2) 0.029(2) 0.001(2) -0.004(2) 0.0021(19) C(26) 0.033(2) 0.045(3) 0.030(2) 0.009(2) -0.001(2) 0.003(2) C(27) 0.024(2) 0.050(3) 0.028(2) -0.000(2) 0.002(2) -0.003(2) C(28) 0.032(2) 0.050(3) 0.035(2) 0.009(2) -0.000(2) -0.002(2) C(29) 0.040(3) 0.040(3) 0.036(2) 0.004(2) -0.005(2) 0.000(2) C(30) 0.024(2) 0.040(3) 0.034(2) 0.000(2) -0.004(2) -0.002(2) C(31) 0.036(2) 0.036(3) 0.028(2) 0.005(2) -0.006(2) 0.000(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) S(1) 2.4957(11) yes . . Ru(1) N(1) 2.180(3) yes . . Ru(1) N(2) 2.035(3) yes . . Ru(1) C(16) 2.091(4) yes . . Ru(1) C(24) 1.877(4) yes . . Ru(1) C(25) 1.880(4) yes . . Ru(2) Ru(3) 2.6869(4) yes . . Ru(2) S(1) 2.3997(12) yes . . Ru(2) C(23) 2.078(4) yes . . Ru(2) C(26) 1.978(5) yes . . Ru(2) C(27) 1.886(5) yes . . Ru(2) C(28) 1.919(5) yes . . Ru(3) S(1) 2.4018(11) yes . . Ru(3) O(1) 2.116(3) yes . . Ru(3) C(29) 1.885(5) yes . . Ru(3) C(30) 1.911(5) yes . . Ru(3) C(31) 1.942(5) yes . . O(1) C(23) 1.249(5) yes . . O(2) C(24) 1.133(5) yes . . O(3) C(25) 1.136(6) yes . . O(4) C(26) 1.134(6) yes . . O(5) C(27) 1.145(6) yes . . O(6) C(28) 1.140(6) yes . . O(7) C(29) 1.139(7) yes . . O(8) C(30) 1.133(6) yes . . O(9) C(31) 1.142(6) yes . . N(1) C(1) 1.335(6) yes . . N(1) C(5) 1.362(6) yes . . N(2) C(6) 1.350(6) yes . . N(2) C(10) 1.351(5) yes . . C(1) C(2) 1.383(7) yes . . C(2) C(3) 1.375(8) yes . . C(3) C(4) 1.370(8) yes . . C(4) C(5) 1.383(6) yes . . C(5) C(6) 1.480(6) yes . . C(6) C(7) 1.377(7) yes . . C(7) C(8) 1.382(7) yes . . C(8) C(9) 1.370(7) yes . . C(9) C(10) 1.390(6) yes . . C(10) C(11) 1.462(6) yes . . C(11) C(12) 1.392(7) yes . . C(11) C(16) 1.427(6) yes . . C(12) C(13) 1.379(7) yes . . C(13) C(14) 1.380(7) yes . . C(14) C(15) 1.398(6) yes . . C(15) C(16) 1.411(6) yes . . C(15) C(17) 1.498(6) yes . . C(17) C(18) 1.384(7) yes . . C(17) C(22) 1.421(6) yes . . C(18) C(19) 1.381(8) yes . . C(19) C(20) 1.373(8) yes . . C(20) C(21) 1.395(7) yes . . C(21) C(22) 1.389(6) yes . . C(22) C(23) 1.473(6) yes . . C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(7) H(5) 0.950 no . . C(8) H(6) 0.950 no . . C(9) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(18) H(11) 0.950 no . . C(19) H(12) 0.950 no . . C(20) H(13) 0.950 no . . C(21) H(14) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) Ru(1) N(1) 79.16(9) yes . . . S(1) Ru(1) N(2) 85.63(10) yes . . . S(1) Ru(1) C(16) 98.64(11) yes . . . S(1) Ru(1) C(24) 177.01(14) yes . . . S(1) Ru(1) C(25) 94.16(14) yes . . . N(1) Ru(1) N(2) 76.76(15) yes . . . N(1) Ru(1) C(16) 156.41(16) yes . . . N(1) Ru(1) C(24) 97.98(17) yes . . . N(1) Ru(1) C(25) 101.21(17) yes . . . N(2) Ru(1) C(16) 79.66(16) yes . . . N(2) Ru(1) C(24) 92.87(17) yes . . . N(2) Ru(1) C(25) 177.97(18) yes . . . C(16) Ru(1) C(24) 83.62(18) yes . . . C(16) Ru(1) C(25) 102.37(19) yes . . . C(24) Ru(1) C(25) 87.2(2) yes . . . Ru(3) Ru(2) S(1) 56.01(2) yes . . . Ru(3) Ru(2) C(23) 69.00(12) yes . . . Ru(3) Ru(2) C(26) 94.98(14) yes . . . Ru(3) Ru(2) C(27) 100.49(14) yes . . . Ru(3) Ru(2) C(28) 158.92(16) yes . . . S(1) Ru(2) C(23) 80.06(12) yes . . . S(1) Ru(2) C(26) 90.27(15) yes . . . S(1) Ru(2) C(27) 156.22(15) yes . . . S(1) Ru(2) C(28) 105.42(16) yes . . . C(23) Ru(2) C(26) 163.95(19) yes . . . C(23) Ru(2) C(27) 88.2(2) yes . . . C(23) Ru(2) C(28) 99.9(2) yes . . . C(26) Ru(2) C(27) 96.0(2) yes . . . C(26) Ru(2) C(28) 95.0(2) yes . . . C(27) Ru(2) C(28) 96.9(2) yes . . . Ru(2) Ru(3) S(1) 55.94(2) yes . . . Ru(2) Ru(3) O(1) 70.67(8) yes . . . Ru(2) Ru(3) C(29) 98.11(16) yes . . . Ru(2) Ru(3) C(30) 101.50(14) yes . . . Ru(2) Ru(3) C(31) 155.08(14) yes . . . S(1) Ru(3) O(1) 83.69(8) yes . . . S(1) Ru(3) C(29) 91.28(16) yes . . . S(1) Ru(3) C(30) 157.41(14) yes . . . S(1) Ru(3) C(31) 101.48(15) yes . . . O(1) Ru(3) C(29) 168.68(18) yes . . . O(1) Ru(3) C(30) 89.73(17) yes . . . O(1) Ru(3) C(31) 98.64(17) yes . . . C(29) Ru(3) C(30) 91.1(2) yes . . . C(29) Ru(3) C(31) 92.3(2) yes . . . C(30) Ru(3) C(31) 100.9(2) yes . . . Ru(1) S(1) Ru(2) 116.19(4) yes . . . Ru(1) S(1) Ru(3) 120.57(4) yes . . . Ru(2) S(1) Ru(3) 68.06(3) yes . . . Ru(3) O(1) C(23) 106.5(2) yes . . . Ru(1) N(1) C(1) 127.8(3) yes . . . Ru(1) N(1) C(5) 113.4(3) yes . . . C(1) N(1) C(5) 118.4(4) yes . . . Ru(1) N(2) C(6) 119.8(3) yes . . . Ru(1) N(2) C(10) 118.1(3) yes . . . C(6) N(2) C(10) 122.1(3) yes . . . N(1) C(1) C(2) 122.4(4) yes . . . C(1) C(2) C(3) 118.9(5) yes . . . C(2) C(3) C(4) 119.3(5) yes . . . C(3) C(4) C(5) 119.6(4) yes . . . N(1) C(5) C(4) 121.3(4) yes . . . N(1) C(5) C(6) 115.6(4) yes . . . C(4) C(5) C(6) 123.1(4) yes . . . N(2) C(6) C(5) 114.1(4) yes . . . N(2) C(6) C(7) 119.9(4) yes . . . C(5) C(6) C(7) 126.0(4) yes . . . C(6) C(7) C(8) 119.2(4) yes . . . C(7) C(8) C(9) 120.0(4) yes . . . C(8) C(9) C(10) 119.9(4) yes . . . N(2) C(10) C(9) 118.8(4) yes . . . N(2) C(10) C(11) 113.7(3) yes . . . C(9) C(10) C(11) 127.4(4) yes . . . C(10) C(11) C(12) 121.7(4) yes . . . C(10) C(11) C(16) 116.4(4) yes . . . C(12) C(11) C(16) 121.9(4) yes . . . C(11) C(12) C(13) 120.0(4) yes . . . C(12) C(13) C(14) 119.4(4) yes . . . C(13) C(14) C(15) 121.9(4) yes . . . C(14) C(15) C(16) 120.1(4) yes . . . C(14) C(15) C(17) 116.6(4) yes . . . C(16) C(15) C(17) 123.3(4) yes . . . Ru(1) C(16) C(11) 111.6(3) yes . . . Ru(1) C(16) C(15) 131.8(3) yes . . . C(11) C(16) C(15) 116.5(4) yes . . . C(15) C(17) C(18) 119.2(4) yes . . . C(15) C(17) C(22) 122.3(4) yes . . . C(18) C(17) C(22) 118.6(4) yes . . . C(17) C(18) C(19) 121.2(5) yes . . . C(18) C(19) C(20) 120.9(5) yes . . . C(19) C(20) C(21) 119.0(5) yes . . . C(20) C(21) C(22) 121.2(4) yes . . . C(17) C(22) C(21) 119.1(4) yes . . . C(17) C(22) C(23) 121.1(4) yes . . . C(21) C(22) C(23) 119.9(4) yes . . . Ru(2) C(23) O(1) 113.3(3) yes . . . Ru(2) C(23) C(22) 130.2(3) yes . . . O(1) C(23) C(22) 116.5(4) yes . . . Ru(1) C(24) O(2) 177.3(4) yes . . . Ru(1) C(25) O(3) 173.6(4) yes . . . Ru(2) C(26) O(4) 177.6(4) yes . . . Ru(2) C(27) O(5) 175.9(4) yes . . . Ru(2) C(28) O(6) 175.1(5) yes . . . Ru(3) C(29) O(7) 179.3(4) yes . . . Ru(3) C(30) O(8) 177.9(4) yes . . . Ru(3) C(31) O(9) 173.0(4) yes . . . N(1) C(1) H(1) 118.4 no . . . C(2) C(1) H(1) 119.2 no . . . C(1) C(2) H(2) 120.4 no . . . C(3) C(2) H(2) 120.7 no . . . C(2) C(3) H(3) 120.1 no . . . C(4) C(3) H(3) 120.5 no . . . C(3) C(4) H(4) 120.6 no . . . C(5) C(4) H(4) 119.9 no . . . C(6) C(7) H(5) 120.0 no . . . C(8) C(7) H(5) 120.8 no . . . C(7) C(8) H(6) 120.1 no . . . C(9) C(8) H(6) 119.9 no . . . C(8) C(9) H(7) 120.4 no . . . C(10) C(9) H(7) 119.7 no . . . C(11) C(12) H(8) 119.8 no . . . C(13) C(12) H(8) 120.2 no . . . C(12) C(13) H(9) 120.0 no . . . C(14) C(13) H(9) 120.6 no . . . C(13) C(14) H(10) 119.1 no . . . C(15) C(14) H(10) 119.0 no . . . C(17) C(18) H(11) 119.0 no . . . C(19) C(18) H(11) 119.7 no . . . C(18) C(19) H(12) 119.5 no . . . C(20) C(19) H(12) 119.6 no . . . C(19) C(20) H(13) 120.4 no . . . C(21) C(20) H(13) 120.6 no . . . C(20) C(21) H(14) 119.6 no . . . C(22) C(21) H(14) 119.2 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Ru(1) N(1) C(1) 90.3(3) ? . . . . S(1) Ru(1) N(1) C(5) -82.8(2) ? . . . . N(1) Ru(1) S(1) Ru(2) -128.00(11) ? . . . . N(1) Ru(1) S(1) Ru(3) 153.14(11) ? . . . . S(1) Ru(1) N(2) C(6) 76.0(3) ? . . . . S(1) Ru(1) N(2) C(10) -103.9(3) ? . . . . N(2) Ru(1) S(1) Ru(2) 154.66(11) ? . . . . N(2) Ru(1) S(1) Ru(3) 75.80(11) ? . . . . S(1) Ru(1) C(16) C(11) 90.2(2) ? . . . . S(1) Ru(1) C(16) C(15) -95.4(4) ? . . . . C(16) Ru(1) S(1) Ru(2) 75.83(13) ? . . . . C(16) Ru(1) S(1) Ru(3) -3.03(14) ? . . . . C(25) Ru(1) S(1) Ru(2) -27.37(15) ? . . . . C(25) Ru(1) S(1) Ru(3) -106.23(15) ? . . . . N(1) Ru(1) N(2) C(6) -3.9(3) ? . . . . N(1) Ru(1) N(2) C(10) 176.2(3) ? . . . . N(2) Ru(1) N(1) C(1) 178.3(4) ? . . . . N(2) Ru(1) N(1) C(5) 5.2(2) ? . . . . N(1) Ru(1) C(16) C(11) 7.6(5) ? . . . . N(1) Ru(1) C(16) C(15) -178.1(3) ? . . . . C(16) Ru(1) N(1) C(1) 177.0(3) ? . . . . C(16) Ru(1) N(1) C(5) 4.0(5) ? . . . . C(24) Ru(1) N(1) C(1) -90.6(4) ? . . . . C(24) Ru(1) N(1) C(5) 96.3(3) ? . . . . C(25) Ru(1) N(1) C(1) -1.9(4) ? . . . . C(25) Ru(1) N(1) C(5) -174.9(3) ? . . . . N(2) Ru(1) C(16) C(11) 6.3(2) ? . . . . N(2) Ru(1) C(16) C(15) -179.3(4) ? . . . . C(16) Ru(1) N(2) C(6) 175.6(3) ? . . . . C(16) Ru(1) N(2) C(10) -4.3(3) ? . . . . C(24) Ru(1) N(2) C(6) -101.4(3) ? . . . . C(24) Ru(1) N(2) C(10) 78.7(3) ? . . . . C(24) Ru(1) C(16) C(11) -87.8(3) ? . . . . C(24) Ru(1) C(16) C(15) 86.6(4) ? . . . . C(25) Ru(1) C(16) C(11) -173.5(3) ? . . . . C(25) Ru(1) C(16) C(15) 0.8(4) ? . . . . Ru(3) Ru(2) S(1) Ru(1) -114.38(5) ? . . . . S(1) Ru(2) Ru(3) O(1) 95.54(9) ? . . . . S(1) Ru(2) Ru(3) C(29) -86.03(16) ? . . . . S(1) Ru(2) Ru(3) C(30) -178.85(16) ? . . . . S(1) Ru(2) Ru(3) C(31) 27.7(3) ? . . . . Ru(3) Ru(2) C(23) O(1) -6.1(2) ? . . . . Ru(3) Ru(2) C(23) C(22) 173.1(4) ? . . . . C(23) Ru(2) Ru(3) S(1) -92.06(13) ? . . . . C(23) Ru(2) Ru(3) O(1) 3.48(15) ? . . . . C(23) Ru(2) Ru(3) C(29) -178.1(2) ? . . . . C(23) Ru(2) Ru(3) C(30) 89.1(2) ? . . . . C(23) Ru(2) Ru(3) C(31) -64.3(3) ? . . . . C(26) Ru(2) Ru(3) S(1) 86.96(15) ? . . . . C(26) Ru(2) Ru(3) O(1) -177.50(17) ? . . . . C(26) Ru(2) Ru(3) C(29) 0.9(2) ? . . . . C(26) Ru(2) Ru(3) C(30) -91.9(2) ? . . . . C(26) Ru(2) Ru(3) C(31) 114.7(4) ? . . . . C(27) Ru(2) Ru(3) S(1) -176.01(16) ? . . . . C(27) Ru(2) Ru(3) O(1) -80.47(18) ? . . . . C(27) Ru(2) Ru(3) C(29) 98.0(2) ? . . . . C(27) Ru(2) Ru(3) C(30) 5.1(2) ? . . . . C(27) Ru(2) Ru(3) C(31) -148.3(4) ? . . . . C(28) Ru(2) Ru(3) S(1) -31.0(4) ? . . . . C(28) Ru(2) Ru(3) O(1) 64.5(4) ? . . . . C(28) Ru(2) Ru(3) C(29) -117.0(4) ? . . . . C(28) Ru(2) Ru(3) C(30) 150.1(4) ? . . . . C(28) Ru(2) Ru(3) C(31) -3.3(6) ? . . . . S(1) Ru(2) C(23) O(1) -63.3(3) ? . . . . S(1) Ru(2) C(23) C(22) 115.8(4) ? . . . . C(23) Ru(2) S(1) Ru(1) -43.09(12) ? . . . . C(23) Ru(2) S(1) Ru(3) 71.29(12) ? . . . . C(26) Ru(2) S(1) Ru(1) 149.79(15) ? . . . . C(26) Ru(2) S(1) Ru(3) -95.83(14) ? . . . . C(27) Ru(2) S(1) Ru(1) -104.6(4) ? . . . . C(27) Ru(2) S(1) Ru(3) 9.8(4) ? . . . . C(28) Ru(2) S(1) Ru(1) 54.53(18) ? . . . . C(28) Ru(2) S(1) Ru(3) 168.92(17) ? . . . . C(26) Ru(2) C(23) O(1) -9.6(8) ? . . . . C(26) Ru(2) C(23) C(22) 169.5(6) ? . . . . C(27) Ru(2) C(23) O(1) 95.9(3) ? . . . . C(27) Ru(2) C(23) C(22) -84.9(4) ? . . . . C(28) Ru(2) C(23) O(1) -167.4(3) ? . . . . C(28) Ru(2) C(23) C(22) 11.7(4) ? . . . . Ru(2) Ru(3) S(1) Ru(1) 108.34(5) ? . . . . Ru(2) Ru(3) O(1) C(23) -5.6(2) ? . . . . S(1) Ru(3) O(1) C(23) 50.4(2) ? . . . . O(1) Ru(3) S(1) Ru(1) 37.44(9) ? . . . . O(1) Ru(3) S(1) Ru(2) -70.90(8) ? . . . . C(29) Ru(3) S(1) Ru(1) -152.73(17) ? . . . . C(29) Ru(3) S(1) Ru(2) 98.94(16) ? . . . . C(30) Ru(3) S(1) Ru(1) 111.3(4) ? . . . . C(30) Ru(3) S(1) Ru(2) 2.9(4) ? . . . . C(31) Ru(3) S(1) Ru(1) -60.13(16) ? . . . . C(31) Ru(3) S(1) Ru(2) -168.47(15) ? . . . . C(29) Ru(3) O(1) C(23) -13.6(10) ? . . . . C(30) Ru(3) O(1) C(23) -107.9(3) ? . . . . C(31) Ru(3) O(1) C(23) 151.1(3) ? . . . . Ru(3) O(1) C(23) Ru(2) 7.5(3) ? . . . . Ru(3) O(1) C(23) C(22) -171.8(3) ? . . . . Ru(1) N(1) C(1) C(2) -172.9(3) ? . . . . Ru(1) N(1) C(5) C(4) 173.0(3) ? . . . . Ru(1) N(1) C(5) C(6) -5.9(4) ? . . . . C(1) N(1) C(5) C(4) -0.7(6) ? . . . . C(1) N(1) C(5) C(6) -179.6(3) ? . . . . C(5) N(1) C(1) C(2) -0.2(4) ? . . . . Ru(1) N(2) C(6) C(5) 2.0(4) ? . . . . Ru(1) N(2) C(6) C(7) -179.7(3) ? . . . . Ru(1) N(2) C(10) C(9) -179.0(3) ? . . . . Ru(1) N(2) C(10) C(11) 1.2(4) ? . . . . C(6) N(2) C(10) C(9) 1.1(6) ? . . . . C(6) N(2) C(10) C(11) -178.6(3) ? . . . . C(10) N(2) C(6) C(5) -178.1(3) ? . . . . C(10) N(2) C(6) C(7) 0.2(4) ? . . . . N(1) C(1) C(2) C(3) 1.3(7) ? . . . . C(1) C(2) C(3) C(4) -1.5(7) ? . . . . C(2) C(3) C(4) C(5) 0.6(7) ? . . . . C(3) C(4) C(5) N(1) 0.5(7) ? . . . . C(3) C(4) C(5) C(6) 179.3(4) ? . . . . N(1) C(5) C(6) N(2) 2.8(5) ? . . . . N(1) C(5) C(6) C(7) -175.3(4) ? . . . . C(4) C(5) C(6) N(2) -176.0(4) ? . . . . C(4) C(5) C(6) C(7) 5.8(7) ? . . . . N(2) C(6) C(7) C(8) -0.7(6) ? . . . . C(5) C(6) C(7) C(8) 177.4(4) ? . . . . C(6) C(7) C(8) C(9) -0.1(6) ? . . . . C(7) C(8) C(9) C(10) 1.3(7) ? . . . . C(8) C(9) C(10) N(2) -1.8(7) ? . . . . C(8) C(9) C(10) C(11) 177.8(4) ? . . . . N(2) C(10) C(11) C(12) -173.8(4) ? . . . . N(2) C(10) C(11) C(16) 4.6(5) ? . . . . C(9) C(10) C(11) C(12) 6.5(7) ? . . . . C(9) C(10) C(11) C(16) -175.1(4) ? . . . . C(10) C(11) C(12) C(13) 179.2(4) ? . . . . C(10) C(11) C(16) Ru(1) -7.8(4) ? . . . . C(10) C(11) C(16) C(15) 176.9(3) ? . . . . C(12) C(11) C(16) Ru(1) 170.5(3) ? . . . . C(12) C(11) C(16) C(15) -4.8(6) ? . . . . C(16) C(11) C(12) C(13) 1.0(6) ? . . . . C(11) C(12) C(13) C(14) 2.0(6) ? . . . . C(12) C(13) C(14) C(15) -0.9(7) ? . . . . C(13) C(14) C(15) C(16) -3.1(6) ? . . . . C(13) C(14) C(15) C(17) 174.6(4) ? . . . . C(14) C(15) C(16) Ru(1) -168.4(3) ? . . . . C(14) C(15) C(16) C(11) 5.7(6) ? . . . . C(14) C(15) C(17) C(18) 55.9(6) ? . . . . C(14) C(15) C(17) C(22) -123.8(4) ? . . . . C(16) C(15) C(17) C(18) -126.4(5) ? . . . . C(16) C(15) C(17) C(22) 53.8(6) ? . . . . C(17) C(15) C(16) Ru(1) 14.0(6) ? . . . . C(17) C(15) C(16) C(11) -171.8(3) ? . . . . C(15) C(17) C(18) C(19) -179.0(4) ? . . . . C(15) C(17) C(22) C(21) -179.7(4) ? . . . . C(15) C(17) C(22) C(23) 1.9(6) ? . . . . C(18) C(17) C(22) C(21) 0.5(6) ? . . . . C(18) C(17) C(22) C(23) -177.9(4) ? . . . . C(22) C(17) C(18) C(19) 0.7(7) ? . . . . C(17) C(18) C(19) C(20) -1.7(8) ? . . . . C(18) C(19) C(20) C(21) 1.3(8) ? . . . . C(19) C(20) C(21) C(22) -0.0(7) ? . . . . C(20) C(21) C(22) C(17) -0.9(7) ? . . . . C(20) C(21) C(22) C(23) 177.6(4) ? . . . . C(17) C(22) C(23) Ru(2) -146.1(3) ? . . . . C(17) C(22) C(23) O(1) 33.0(6) ? . . . . C(21) C(22) C(23) Ru(2) 35.5(6) ? . . . . C(21) C(22) C(23) O(1) -145.4(4) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) C(4) 3.573(6) ? . 2_655 O(1) C(7) 3.243(6) ? . 2_655 O(2) O(4) 3.517(5) ? . 4_455 O(2) O(5) 3.461(5) ? . 4_455 O(2) O(6) 3.401(5) ? . 4_455 O(2) O(9) 2.971(5) ? . 4_555 O(2) C(3) 3.560(6) ? . 3_756 O(2) C(26) 3.281(6) ? . 4_455 O(2) C(27) 3.268(6) ? . 4_455 O(2) C(28) 3.306(6) ? . 4_455 O(3) O(7) 3.461(5) ? . 4_555 O(3) O(8) 3.285(5) ? . 4_555 O(3) C(29) 3.418(6) ? . 4_555 O(3) C(30) 3.278(6) ? . 4_555 O(4) O(2) 3.517(5) ? . 4_554 O(4) O(7) 3.344(6) ? . 3_755 O(4) C(12) 3.426(6) ? . 4_554 O(4) C(13) 3.387(6) ? . 4_554 O(4) C(19) 3.370(7) ? . 2_745 O(4) C(20) 3.428(7) ? . 2_745 O(5) O(2) 3.461(5) ? . 4_554 O(5) N(2) 3.151(5) ? . 4_554 O(5) C(2) 3.593(6) ? . 2_755 O(5) C(6) 3.082(5) ? . 4_554 O(5) C(7) 3.197(6) ? . 4_554 O(5) C(8) 3.362(6) ? . 4_554 O(5) C(9) 3.417(6) ? . 4_554 O(5) C(10) 3.337(5) ? . 4_554 O(5) C(24) 3.490(6) ? . 4_554 O(6) O(2) 3.401(5) ? . 4_554 O(6) C(9) 3.408(6) ? . 1_655 O(7) O(3) 3.461(5) ? . 4_454 O(7) O(4) 3.344(6) ? . 3_755 O(8) O(3) 3.285(5) ? . 4_454 O(8) C(8) 3.356(6) ? . 4_554 O(8) C(9) 3.346(6) ? . 4_554 O(9) O(2) 2.971(5) ? . 4_454 O(9) C(3) 3.551(7) ? . 2_655 O(9) C(24) 3.560(6) ? . 4_454 N(2) O(5) 3.151(5) ? . 4_455 C(1) C(3) 3.598(7) ? . 3_756 C(2) O(5) 3.593(6) ? . 2_745 C(3) O(2) 3.560(6) ? . 3_756 C(3) O(9) 3.551(7) ? . 2_645 C(3) C(1) 3.598(7) ? . 3_756 C(4) O(1) 3.573(6) ? . 2_645 C(4) C(13) 3.351(6) ? . 2_645 C(4) C(14) 3.582(6) ? . 2_645 C(6) O(5) 3.082(5) ? . 4_455 C(7) O(1) 3.243(6) ? . 2_645 C(7) O(5) 3.197(6) ? . 4_455 C(7) C(14) 3.517(6) ? . 2_645 C(7) C(17) 3.529(6) ? . 2_645 C(7) C(22) 3.500(6) ? . 2_645 C(8) O(5) 3.362(6) ? . 4_455 C(8) O(8) 3.356(6) ? . 4_455 C(8) C(22) 3.550(7) ? . 2_645 C(9) O(5) 3.417(6) ? . 4_455 C(9) O(6) 3.408(6) ? . 1_455 C(9) O(8) 3.346(6) ? . 4_455 C(10) O(5) 3.337(5) ? . 4_455 C(12) O(4) 3.426(6) ? . 4_455 C(13) O(4) 3.387(6) ? . 4_455 C(13) C(4) 3.351(6) ? . 2_655 C(14) C(4) 3.582(6) ? . 2_655 C(14) C(7) 3.517(6) ? . 2_655 C(17) C(7) 3.529(6) ? . 2_655 C(19) O(4) 3.370(7) ? . 2_755 C(20) O(4) 3.428(7) ? . 2_755 C(22) C(7) 3.500(6) ? . 2_655 C(22) C(8) 3.550(7) ? . 2_655 C(24) O(5) 3.490(6) ? . 4_455 C(24) O(9) 3.560(6) ? . 4_555 C(26) O(2) 3.281(6) ? . 4_554 C(27) O(2) 3.268(6) ? . 4_554 C(28) O(2) 3.306(6) ? . 4_554 C(29) O(3) 3.418(6) ? . 4_454 C(30) O(3) 3.278(6) ? . 4_454 Ru(3) H(4) 3.505 ? . 2_655 S(1) H(9) 3.428 ? . 2_645 O(1) H(4) 2.632 ? . 2_655 O(1) H(5) 2.308 ? . 2_655 O(2) H(2) 3.509 ? . 3_756 O(2) H(3) 2.767 ? . 3_756 O(2) H(12) 2.988 ? . 3_766 O(4) H(12) 2.727 ? . 2_745 O(4) H(13) 2.851 ? . 2_745 O(5) H(2) 2.658 ? . 2_755 O(6) H(7) 2.532 ? . 1_655 O(6) H(8) 3.123 ? . 1_655 O(7) H(8) 3.503 ? . 4_554 O(7) H(9) 3.385 ? . 2_645 O(7) H(10) 3.343 ? . 2_645 O(8) H(1) 2.705 ? . 4_454 O(8) H(4) 3.592 ? . 2_655 O(8) H(6) 3.019 ? . 4_554 O(8) H(7) 2.991 ? . 4_554 O(9) H(3) 2.696 ? . 2_655 O(9) H(4) 3.585 ? . 2_655 C(2) H(14) 3.494 ? . 2_745 C(4) H(9) 3.420 ? . 2_645 C(5) H(2) 3.555 ? . 3_756 C(6) H(10) 3.269 ? . 2_645 C(7) H(10) 3.161 ? . 2_645 C(12) H(4) 3.539 ? . 2_655 C(13) H(4) 3.268 ? . 2_655 C(14) H(4) 3.269 ? . 2_655 C(14) H(5) 3.285 ? . 2_655 C(15) H(4) 3.579 ? . 2_655 C(15) H(5) 3.292 ? . 2_655 C(17) H(5) 3.130 ? . 2_655 C(17) H(6) 3.468 ? . 2_655 C(18) H(11) 3.035 ? . 3_766 C(19) H(6) 3.513 ? . 2_655 C(19) H(11) 3.196 ? . 3_766 C(20) H(6) 3.131 ? . 2_655 C(21) H(6) 2.858 ? . 2_655 C(22) H(5) 2.941 ? . 2_655 C(22) H(6) 3.036 ? . 2_655 C(23) H(5) 2.843 ? . 2_655 C(24) H(3) 3.100 ? . 3_756 C(26) H(12) 3.235 ? . 2_745 C(26) H(13) 3.131 ? . 2_745 C(27) H(2) 3.204 ? . 2_755 C(29) H(10) 3.364 ? . 2_645 C(30) H(1) 3.409 ? . 4_454 C(30) H(4) 3.262 ? . 2_655 C(30) H(7) 3.524 ? . 4_554 C(31) H(3) 3.072 ? . 2_655 C(31) H(4) 3.159 ? . 2_655 H(1) O(8) 2.705 ? . 4_555 H(1) C(30) 3.409 ? . 4_555 H(2) O(2) 3.509 ? . 3_756 H(2) O(5) 2.658 ? . 2_745 H(2) C(5) 3.555 ? . 3_756 H(2) C(27) 3.204 ? . 2_745 H(2) H(14) 2.920 ? . 2_745 H(3) O(2) 2.767 ? . 3_756 H(3) O(9) 2.696 ? . 2_645 H(3) C(24) 3.100 ? . 3_756 H(3) C(31) 3.072 ? . 2_645 H(3) H(8) 3.554 ? . 2_645 H(4) Ru(3) 3.505 ? . 2_645 H(4) O(1) 2.632 ? . 2_645 H(4) O(8) 3.592 ? . 2_645 H(4) O(9) 3.585 ? . 2_645 H(4) C(12) 3.539 ? . 2_645 H(4) C(13) 3.268 ? . 2_645 H(4) C(14) 3.269 ? . 2_645 H(4) C(15) 3.579 ? . 2_645 H(4) C(30) 3.262 ? . 2_645 H(4) C(31) 3.159 ? . 2_645 H(4) H(9) 3.593 ? . 2_645 H(4) H(10) 3.581 ? . 2_645 H(5) O(1) 2.308 ? . 2_645 H(5) C(14) 3.285 ? . 2_645 H(5) C(15) 3.292 ? . 2_645 H(5) C(17) 3.130 ? . 2_645 H(5) C(22) 2.941 ? . 2_645 H(5) C(23) 2.843 ? . 2_645 H(5) H(10) 3.184 ? . 2_645 H(6) O(8) 3.019 ? . 4_455 H(6) C(17) 3.468 ? . 2_645 H(6) C(19) 3.513 ? . 2_645 H(6) C(20) 3.131 ? . 2_645 H(6) C(21) 2.858 ? . 2_645 H(6) C(22) 3.036 ? . 2_645 H(6) H(13) 3.561 ? . 2_645 H(6) H(14) 3.142 ? . 2_645 H(7) O(6) 2.532 ? . 1_455 H(7) O(8) 2.991 ? . 4_455 H(7) C(30) 3.524 ? . 4_455 H(8) O(6) 3.123 ? . 1_455 H(8) O(7) 3.503 ? . 4_455 H(8) H(3) 3.554 ? . 2_655 H(9) S(1) 3.428 ? . 2_655 H(9) O(7) 3.385 ? . 2_655 H(9) C(4) 3.420 ? . 2_655 H(9) H(4) 3.593 ? . 2_655 H(10) O(7) 3.343 ? . 2_655 H(10) C(6) 3.269 ? . 2_655 H(10) C(7) 3.161 ? . 2_655 H(10) C(29) 3.364 ? . 2_655 H(10) H(4) 3.581 ? . 2_655 H(10) H(5) 3.184 ? . 2_655 H(11) C(18) 3.035 ? . 3_766 H(11) C(19) 3.196 ? . 3_766 H(11) H(11) 2.574 ? . 3_766 H(11) H(12) 2.898 ? . 3_766 H(12) O(2) 2.988 ? . 3_766 H(12) O(4) 2.727 ? . 2_755 H(12) C(26) 3.235 ? . 2_755 H(12) H(11) 2.898 ? . 3_766 H(13) O(4) 2.851 ? . 2_755 H(13) C(26) 3.131 ? . 2_755 H(13) H(6) 3.561 ? . 2_655 H(14) C(2) 3.494 ? . 2_755 H(14) H(2) 2.920 ? . 2_755 H(14) H(6) 3.142 ? . 2_655 #============================================================================== # End of CIF #============================================================================== data_2 _database_code_depnum_ccdc_archive 'CCDC 779899' #TrackingRef '- hirotsu.cif' #============================================================================== _audit_creation_date 2009-11-05 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C22 H11 Fe2 N O5 S ' _chemical_formula_moiety 'C22 H11 Fe2 N O5 S ' _chemical_formula_weight 513.09 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.9173(5) _cell_length_b 28.4618(14) _cell_length_c 16.4666(10) _cell_angle_alpha 90.0000 _cell_angle_beta 107.409(3) _cell_angle_gamma 90.0000 _cell_volume 3987.8(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 10480 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour purple _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2064.00 _exptl_absorpt_coefficient_mu 1.594 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.704 _exptl_absorpt_correction_T_max 0.800 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 30012 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.983 _diffrn_ambient_temperature 193.1 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8999 _reflns_number_gt 7436 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0309 _refine_ls_wR_factor_ref 0.0858 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8999 _refine_ls_number_parameters 647 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0008Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.52 _refine_diff_density_min -0.41 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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(1) Fe 0.36056(3) 0.358300(10) 0.54642(2) 0.01951(7) Uani 1.00 1 d . . . Fe(2) Fe 0.60172(3) 0.395380(10) 0.51985(2) 0.02005(7) Uani 1.00 1 d . . . Fe(3) Fe 0.62415(3) 0.105960(10) 0.58876(2) 0.01972(7) Uani 1.00 1 d . . . Fe(4) Fe 0.39088(3) 0.151490(10) 0.60730(2) 0.02189(7) Uani 1.00 1 d . . . S(1) S 0.51142(5) 0.41247(2) 0.63109(3) 0.02424(12) Uani 1.00 1 d . . . S(2) S 0.47305(5) 0.15335(2) 0.48955(3) 0.02469(12) Uani 1.00 1 d . . . O(1) O 0.3118(2) 0.29649(7) 0.67599(13) 0.0551(6) Uani 1.00 1 d . . . O(2) O 0.08410(18) 0.41922(8) 0.52243(13) 0.0538(5) Uani 1.00 1 d . . . O(3) O 0.7088(2) 0.36479(7) 0.37620(12) 0.0450(5) Uani 1.00 1 d . . . O(4) O 0.34833(19) 0.44769(8) 0.40115(12) 0.0522(5) Uani 1.00 1 d . . . O(5) O 0.8454(2) 0.46648(8) 0.57954(17) 0.0739(7) Uani 1.00 1 d . . . O(6) O 0.6685(2) 0.03125(7) 0.47828(13) 0.0568(6) Uani 1.00 1 d . . . O(7) O 0.90336(18) 0.16322(7) 0.59599(13) 0.0511(5) Uani 1.00 1 d . . . O(8) O 0.15004(18) 0.22144(7) 0.52921(13) 0.0485(5) Uani 1.00 1 d . . . O(9) O 0.2995(2) 0.13798(7) 0.76238(13) 0.0533(6) Uani 1.00 1 d . . . O(10) O 0.6508(2) 0.21102(8) 0.70351(14) 0.0582(6) Uani 1.00 1 d . . . N(1) N 0.26846(17) 0.31828(6) 0.44445(11) 0.0219(4) Uani 1.00 1 d . . . N(2) N 0.71938(17) 0.07433(6) 0.69987(11) 0.0221(4) Uani 1.00 1 d . . . C(1) C 0.1165(2) 0.31831(9) 0.39625(15) 0.0304(5) Uani 1.00 1 d . . . C(2) C 0.0606(2) 0.29025(10) 0.32577(16) 0.0385(6) Uani 1.00 1 d . . . C(3) C 0.1628(2) 0.26051(10) 0.30276(17) 0.0418(7) Uani 1.00 1 d . . . C(4) C 0.3188(2) 0.25923(9) 0.35277(16) 0.0334(6) Uani 1.00 1 d . . . C(5) C 0.3690(2) 0.28822(7) 0.42300(14) 0.0242(5) Uani 1.00 1 d . . . C(6) C 0.5304(2) 0.29132(7) 0.47967(14) 0.0236(5) Uani 1.00 1 d . . . C(7) C 0.6547(2) 0.26640(8) 0.46677(17) 0.0325(6) Uani 1.00 1 d . . . C(8) C 0.8078(2) 0.27528(9) 0.52009(18) 0.0380(6) Uani 1.00 1 d . . . C(9) C 0.8338(2) 0.30541(9) 0.58611(16) 0.0344(6) Uani 1.00 1 d . . . C(10) C 0.7067(2) 0.32970(8) 0.60576(14) 0.0267(5) Uani 1.00 1 d . . . C(11) C 0.5517(2) 0.32448(7) 0.54775(13) 0.0208(4) Uani 1.00 1 d . . . C(12) C 0.7328(2) 0.34542(8) 0.69512(14) 0.0281(5) Uani 1.00 1 d . . . C(13) C 0.8352(2) 0.32113(10) 0.76272(17) 0.0389(6) Uani 1.00 1 d . . . C(14) C 0.8570(2) 0.33435(11) 0.84614(18) 0.0474(7) Uani 1.00 1 d . . . C(15) C 0.7746(3) 0.37137(12) 0.86495(17) 0.0465(8) Uani 1.00 1 d . . . C(16) C 0.6678(2) 0.39592(9) 0.79913(15) 0.0338(6) Uani 1.00 1 d . . . C(17) C 0.6491(2) 0.38257(8) 0.71601(13) 0.0259(5) Uani 1.00 1 d . . . C(18) C 0.3254(2) 0.32067(9) 0.62334(15) 0.0314(6) Uani 1.00 1 d . . . C(19) C 0.1911(2) 0.39571(8) 0.52993(14) 0.0288(5) Uani 1.00 1 d . . . C(20) C 0.6660(2) 0.37642(8) 0.43138(15) 0.0284(5) Uani 1.00 1 d . . . C(21) C 0.4389(2) 0.42512(9) 0.45025(15) 0.0324(6) Uani 1.00 1 d . . . C(22) C 0.7551(2) 0.43777(9) 0.55571(17) 0.0363(6) Uani 1.00 1 d . . . C(23) C 0.8738(2) 0.07543(8) 0.74532(15) 0.0282(5) Uani 1.00 1 d . . . C(24) C 0.9337(2) 0.05052(9) 0.81945(15) 0.0337(6) Uani 1.00 1 d . . . C(25) C 0.8338(2) 0.02372(9) 0.85040(16) 0.0342(6) Uani 1.00 1 d . . . C(26) C 0.6759(2) 0.02259(8) 0.80564(15) 0.0303(5) Uani 1.00 1 d . . . C(27) C 0.6211(2) 0.04797(7) 0.73069(13) 0.0221(4) Uani 1.00 1 d . . . C(28) C 0.4562(2) 0.05039(7) 0.67686(13) 0.0220(4) Uani 1.00 1 d . . . C(29) C 0.3347(2) 0.03040(8) 0.70022(14) 0.0257(5) Uani 1.00 1 d . . . C(30) C 0.1786(2) 0.03825(8) 0.64885(15) 0.0307(6) Uani 1.00 1 d . . . C(31) C 0.1498(2) 0.06232(8) 0.57492(15) 0.0288(5) Uani 1.00 1 d . . . C(32) C 0.2740(2) 0.08078(7) 0.54469(13) 0.0232(5) Uani 1.00 1 d . . . C(33) C 0.4325(2) 0.07731(7) 0.60077(13) 0.0208(4) Uani 1.00 1 d . . . C(34) C 0.2391(2) 0.08767(8) 0.45144(14) 0.0251(5) Uani 1.00 1 d . . . C(35) C 0.1236(2) 0.06085(9) 0.39355(15) 0.0333(6) Uani 1.00 1 d . . . C(36) C 0.0973(2) 0.06552(10) 0.30664(17) 0.0422(7) Uani 1.00 1 d . . . C(37) C 0.1844(3) 0.09632(10) 0.27485(17) 0.0422(7) Uani 1.00 1 d . . . C(38) C 0.3016(2) 0.12315(9) 0.33111(15) 0.0344(6) Uani 1.00 1 d . . . C(39) C 0.3270(2) 0.11833(8) 0.41797(14) 0.0254(5) Uani 1.00 1 d . . . C(40) C 0.6556(2) 0.06035(8) 0.52330(15) 0.0301(5) Uani 1.00 1 d . . . C(41) C 0.7956(2) 0.14142(8) 0.59404(15) 0.0294(5) Uani 1.00 1 d . . . C(42) C 0.2393(2) 0.19291(8) 0.56069(15) 0.0297(5) Uani 1.00 1 d . . . C(43) C 0.3356(2) 0.14345(8) 0.70245(16) 0.0319(6) Uani 1.00 1 d . . . C(44) C 0.5568(2) 0.18524(9) 0.66383(16) 0.0360(6) Uani 1.00 1 d . . . H(1) H 0.056(2) 0.3385(8) 0.4115(14) 0.025(5) Uiso 1.00 1 d . . . H(2) H -0.041(2) 0.2908(9) 0.2957(16) 0.041(7) Uiso 1.00 1 d . . . H(3) H 0.121(2) 0.2405(10) 0.2479(18) 0.053(7) Uiso 1.00 1 d . . . H(4) H 0.392(2) 0.2398(9) 0.3396(15) 0.037(6) Uiso 1.00 1 d . . . H(5) H 0.635(2) 0.2452(10) 0.4185(16) 0.046(7) Uiso 1.00 1 d . . . H(6) H 0.896(2) 0.2600(9) 0.5076(16) 0.043(7) Uiso 1.00 1 d . . . H(7) H 0.932(2) 0.3118(9) 0.6213(17) 0.045(7) Uiso 1.00 1 d . . . H(8) H 0.883(2) 0.2942(10) 0.7522(17) 0.047(7) Uiso 1.00 1 d . . . H(9) H 0.923(3) 0.3187(10) 0.8915(18) 0.054(8) Uiso 1.00 1 d . . . H(10) H 0.792(2) 0.3824(9) 0.9201(17) 0.039(6) Uiso 1.00 1 d . . . H(11) H 0.609(2) 0.4227(10) 0.8105(16) 0.042(7) Uiso 1.00 1 d . . . H(12) H 0.939(2) 0.0914(9) 0.7210(16) 0.036(6) Uiso 1.00 1 d . . . H(13) H 1.041(3) 0.0508(10) 0.8454(17) 0.056(8) Uiso 1.00 1 d . . . H(14) H 0.874(2) 0.0079(8) 0.9015(15) 0.032(6) Uiso 1.00 1 d . . . H(15) H 0.604(2) 0.0040(8) 0.8255(14) 0.027(5) Uiso 1.00 1 d . . . H(16) H 0.353(2) 0.0142(7) 0.7463(13) 0.013(4) Uiso 1.00 1 d . . . H(17) H 0.093(2) 0.0252(8) 0.6663(14) 0.026(5) Uiso 1.00 1 d . . . H(18) H 0.050(2) 0.0658(8) 0.5429(14) 0.025(5) Uiso 1.00 1 d . . . H(19) H 0.063(2) 0.0377(8) 0.4139(15) 0.033(6) Uiso 1.00 1 d . . . H(20) H 0.020(2) 0.0500(9) 0.2673(17) 0.047(7) Uiso 1.00 1 d . . . H(21) H 0.161(2) 0.1004(8) 0.2145(16) 0.034(6) Uiso 1.00 1 d . . . H(22) H 0.366(2) 0.1454(8) 0.3145(14) 0.023(5) Uiso 1.00 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe(1) 0.01708(13) 0.02192(16) 0.02038(16) 0.00269(10) 0.00690(10) -0.0017(17) Fe(2) 0.01833(13) 0.01876(16) 0.02366(17) 0.00073(10) 0.00718(11) -0.0009(8) Fe(3) 0.01810(13) 0.01990(16) 0.02146(16) 0.00085(10) 0.00637(10) 0.0012(12) Fe(4) 0.02012(13) 0.01884(15) 0.02555(17) 0.00181(10) 0.00509(11) -0.003(3) S(1) 0.0240(2) 0.0240(2) 0.0239(2) 0.00413(18) 0.00597(18) -0.004(4) S(2) 0.0245(2) 0.0221(2) 0.0262(2) -0.00021(18) 0.00567(19) 0.004(3) O(1) 0.0872(13) 0.0467(12) 0.0393(11) -0.0158(10) 0.0311(10) 0.005(5) O(2) 0.0330(8) 0.0696(14) 0.0552(12) 0.0269(8) 0.0077(7) -0.012(11) O(3) 0.0639(10) 0.0378(10) 0.0457(11) -0.0013(8) 0.0351(9) -0.004(4) O(4) 0.0422(9) 0.0686(14) 0.0463(11) 0.0259(8) 0.0138(8) 0.03(2) O(5) 0.0459(10) 0.0608(14) 0.129(2) -0.0296(9) 0.0466(11) -0.06(5) O(6) 0.0852(13) 0.0429(12) 0.0497(12) 0.0136(9) 0.0316(10) -0.010(9) O(7) 0.0321(8) 0.0500(12) 0.0712(14) -0.0119(7) 0.0157(8) 0.013(12) O(8) 0.0319(8) 0.0416(11) 0.0695(14) 0.0160(7) 0.0112(8) 0.013(13) O(9) 0.0840(13) 0.0454(12) 0.0432(12) 0.0070(9) 0.0384(10) -0.007(6) O(10) 0.0399(9) 0.0592(13) 0.0675(14) -0.0137(8) 0.0037(8) -0.03(2) N(1) 0.0207(7) 0.0227(9) 0.0236(9) -0.0028(6) 0.0086(6) -0.003(3) N(2) 0.0204(7) 0.0233(9) 0.0218(9) 0.0033(6) 0.0052(6) 0.00003(3) C(1) 0.0246(9) 0.0345(13) 0.0330(13) -0.0039(8) 0.0098(8) -0.006(6) C(2) 0.0269(10) 0.0481(15) 0.0374(14) -0.0107(9) 0.0049(9) -0.010(10) C(3) 0.0392(11) 0.0467(16) 0.0394(15) -0.0164(10) 0.0114(10) -0.020(19) C(4) 0.0371(11) 0.0289(12) 0.0381(13) -0.0059(9) 0.0172(9) -0.011(10) C(5) 0.0294(9) 0.0190(10) 0.0280(11) -0.0031(7) 0.0146(8) -0.002(2) C(6) 0.0265(9) 0.0172(10) 0.0299(11) 0.0016(7) 0.0126(7) 0.0019(19) C(7) 0.0348(10) 0.0242(12) 0.0428(14) 0.0055(8) 0.0182(9) -0.005(4) C(8) 0.0309(10) 0.0326(13) 0.0544(16) 0.0150(9) 0.0189(10) 0.004(3) C(9) 0.0213(9) 0.0382(14) 0.0420(14) 0.0087(8) 0.0069(9) 0.003(2) C(10) 0.0222(8) 0.0245(11) 0.0323(12) 0.0056(7) 0.0063(7) 0.0014(13) C(11) 0.0220(8) 0.0177(10) 0.0238(10) 0.0024(6) 0.0084(7) 0.002(2) C(12) 0.0216(8) 0.0326(12) 0.0279(12) -0.0000(7) 0.0038(7) 0.003(2) C(13) 0.0321(11) 0.0407(15) 0.0398(15) 0.0062(9) 0.0046(9) 0.009(9) C(14) 0.0409(13) 0.0625(19) 0.0296(14) 0.0010(12) -0.0033(10) 0.015(14) C(15) 0.0470(13) 0.067(2) 0.0221(13) -0.0087(12) 0.0055(10) 0.0011(10) C(16) 0.0334(10) 0.0409(14) 0.0265(12) -0.0064(9) 0.0082(8) -0.005(4) C(17) 0.0219(8) 0.0316(12) 0.0224(11) -0.0028(7) 0.0038(7) -0.0019(19) C(18) 0.0330(10) 0.0343(13) 0.0291(12) -0.0036(8) 0.0127(8) -0.004(3) C(19) 0.0240(9) 0.0353(13) 0.0264(11) 0.0035(8) 0.0065(8) -0.006(5) C(20) 0.0322(10) 0.0206(11) 0.0351(13) 0.0005(7) 0.0140(8) 0.0016(16) C(21) 0.0308(10) 0.0409(14) 0.0287(12) 0.0088(9) 0.0137(8) 0.004(3) C(22) 0.0282(10) 0.0339(13) 0.0511(15) -0.0032(9) 0.0184(9) -0.016(15) C(23) 0.0233(9) 0.0327(12) 0.0282(11) 0.0050(8) 0.0073(8) 0.0008(8) C(24) 0.0252(9) 0.0397(14) 0.0316(13) 0.0097(8) 0.0014(8) 0.0007(6) C(25) 0.0393(11) 0.0320(13) 0.0274(12) 0.0132(9) 0.0038(9) 0.008(7) C(26) 0.0373(11) 0.0269(12) 0.0267(12) 0.0045(8) 0.0094(8) 0.004(4) C(27) 0.0260(9) 0.0188(10) 0.0216(10) 0.0025(7) 0.0072(7) -0.003(3) C(28) 0.0259(8) 0.0192(10) 0.0222(10) -0.0006(7) 0.0091(7) -0.004(3) C(29) 0.0341(10) 0.0233(11) 0.0221(11) -0.0044(8) 0.0121(8) -0.002(2) C(30) 0.0294(9) 0.0340(12) 0.0345(13) -0.0085(8) 0.0183(9) -0.009(9) C(31) 0.0191(8) 0.0331(12) 0.0341(12) -0.0032(7) 0.0080(8) -0.006(6) C(32) 0.0227(8) 0.0216(10) 0.0247(10) -0.0014(7) 0.0064(7) -0.002(2) C(33) 0.0205(8) 0.0194(10) 0.0235(10) 0.0014(6) 0.0079(7) -0.004(3) C(34) 0.0238(8) 0.0246(11) 0.0250(11) 0.0027(7) 0.0047(7) -0.0017(17) C(35) 0.0315(10) 0.0343(13) 0.0308(13) -0.0049(9) 0.0043(8) -0.005(4) C(36) 0.0406(12) 0.0446(16) 0.0342(14) -0.0037(10) 0.0004(10) -0.009(8) C(37) 0.0505(13) 0.0498(17) 0.0227(13) 0.0021(11) 0.0056(10) -0.002(2) C(38) 0.0363(11) 0.0373(14) 0.0273(12) 0.0040(9) 0.0059(9) 0.003(2) C(39) 0.0239(8) 0.0264(11) 0.0237(11) 0.0038(7) 0.0038(7) -0.0003(2) C(40) 0.0344(10) 0.0302(12) 0.0280(12) 0.0045(8) 0.0130(8) 0.003(3) C(41) 0.0232(9) 0.0302(12) 0.0336(12) 0.0022(8) 0.0067(8) 0.004(4) C(42) 0.0221(9) 0.0282(12) 0.0387(13) -0.0005(8) 0.0090(8) -0.004(3) C(43) 0.0381(11) 0.0229(11) 0.0347(13) 0.0029(8) 0.0108(9) -0.008(7) C(44) 0.0284(10) 0.0376(14) 0.0390(14) -0.0012(9) 0.0056(9) -0.006(6) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe(1) Fe(2) 2.5481(4) yes . . Fe(1) S(1) 2.2379(5) yes . . Fe(1) N(1) 1.9915(16) yes . . Fe(1) C(11) 1.9523(19) yes . . Fe(1) C(18) 1.757(2) yes . . Fe(1) C(19) 1.801(2) yes . . Fe(2) S(1) 2.2634(6) yes . . Fe(2) C(10) 2.362(2) yes . . Fe(2) C(11) 2.146(2) yes . . Fe(2) C(20) 1.800(2) yes . . Fe(2) C(21) 1.773(2) yes . . Fe(2) C(22) 1.786(2) yes . . Fe(3) Fe(4) 2.5455(4) yes . . Fe(3) S(2) 2.2330(5) yes . . Fe(3) N(2) 1.9873(16) yes . . Fe(3) C(33) 1.9563(19) yes . . Fe(3) C(40) 1.762(2) yes . . Fe(3) C(41) 1.812(2) yes . . Fe(4) S(2) 2.2692(6) yes . . Fe(4) C(32) 2.3573(19) yes . . Fe(4) C(33) 2.152(2) yes . . Fe(4) C(42) 1.785(2) yes . . Fe(4) C(43) 1.792(2) yes . . Fe(4) C(44) 1.776(2) yes . . S(1) C(17) 1.7775(19) yes . . S(2) C(39) 1.7777(19) yes . . O(1) C(18) 1.141(3) yes . . O(2) C(19) 1.142(2) yes . . O(3) C(20) 1.135(3) yes . . O(4) C(21) 1.152(2) yes . . O(5) C(22) 1.132(3) yes . . O(6) C(40) 1.140(3) yes . . O(7) C(41) 1.136(2) yes . . O(8) C(42) 1.147(2) yes . . O(9) C(43) 1.137(3) yes . . O(10) C(44) 1.158(2) yes . . N(1) C(1) 1.350(2) yes . . N(1) C(5) 1.360(2) yes . . N(2) C(23) 1.356(2) yes . . N(2) C(27) 1.362(2) yes . . C(1) C(2) 1.374(3) yes . . C(2) C(3) 1.378(3) yes . . C(3) C(4) 1.389(2) yes . . C(4) C(5) 1.382(3) yes . . C(5) C(6) 1.465(2) yes . . C(6) C(7) 1.384(3) yes . . C(6) C(11) 1.434(2) yes . . C(7) C(8) 1.408(2) yes . . C(8) C(9) 1.349(3) yes . . C(9) C(10) 1.444(3) yes . . C(10) C(11) 1.433(2) yes . . C(10) C(12) 1.488(3) yes . . C(12) C(13) 1.394(3) yes . . C(12) C(17) 1.396(3) yes . . C(13) C(14) 1.381(4) yes . . C(14) C(15) 1.372(4) yes . . C(15) C(16) 1.397(3) yes . . C(16) C(17) 1.382(3) yes . . C(23) C(24) 1.374(3) yes . . C(24) C(25) 1.381(3) yes . . C(25) C(26) 1.380(2) yes . . C(26) C(27) 1.387(3) yes . . C(27) C(28) 1.474(2) yes . . C(28) C(29) 1.376(3) yes . . C(28) C(33) 1.429(2) yes . . C(29) C(30) 1.414(2) yes . . C(30) C(31) 1.353(3) yes . . C(31) C(32) 1.442(3) yes . . C(32) C(33) 1.442(2) yes . . C(32) C(34) 1.486(3) yes . . C(34) C(35) 1.402(2) yes . . C(34) C(39) 1.392(3) yes . . C(35) C(36) 1.386(3) yes . . C(36) C(37) 1.375(4) yes . . C(37) C(38) 1.398(3) yes . . C(38) C(39) 1.386(3) yes . . C(1) H(1) 0.87(2) no . . C(2) H(2) 0.89(2) no . . C(3) H(3) 1.04(2) no . . C(4) H(4) 0.93(2) no . . C(7) H(5) 0.97(2) no . . C(8) H(6) 0.97(2) no . . C(9) H(7) 0.91(2) no . . C(13) H(8) 0.92(3) no . . C(14) H(9) 0.92(2) no . . C(15) H(10) 0.93(2) no . . C(16) H(11) 0.97(2) no . . C(23) H(12) 0.92(2) no . . C(24) H(13) 0.92(2) no . . C(25) H(14) 0.93(2) no . . C(26) H(15) 0.96(2) no . . C(29) H(16) 0.86(2) no . . C(30) H(17) 0.97(2) no . . C(31) H(18) 0.891(19) no . . C(35) H(19) 0.97(2) no . . C(36) H(20) 0.91(2) no . . C(37) H(21) 0.96(2) no . . C(38) H(22) 0.95(2) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Fe(2) Fe(1) S(1) 55.996(16) yes . . . Fe(2) Fe(1) N(1) 104.39(5) yes . . . Fe(2) Fe(1) C(11) 55.05(6) yes . . . Fe(2) Fe(1) C(18) 135.90(6) yes . . . Fe(2) Fe(1) C(19) 116.25(7) yes . . . S(1) Fe(1) N(1) 159.83(5) yes . . . S(1) Fe(1) C(11) 88.43(5) yes . . . S(1) Fe(1) C(18) 100.05(7) yes . . . S(1) Fe(1) C(19) 90.43(6) yes . . . N(1) Fe(1) C(11) 82.29(7) yes . . . N(1) Fe(1) C(18) 98.14(9) yes . . . N(1) Fe(1) C(19) 95.47(8) yes . . . C(11) Fe(1) C(18) 92.01(9) yes . . . C(11) Fe(1) C(19) 169.55(10) yes . . . C(18) Fe(1) C(19) 98.41(10) yes . . . Fe(1) Fe(2) S(1) 55.052(15) yes . . . Fe(1) Fe(2) C(10) 76.89(5) yes . . . Fe(1) Fe(2) C(11) 48.22(5) yes . . . Fe(1) Fe(2) C(20) 120.27(6) yes . . . Fe(1) Fe(2) C(21) 74.85(8) yes . . . Fe(1) Fe(2) C(22) 145.58(9) yes . . . S(1) Fe(2) C(10) 81.88(6) yes . . . S(1) Fe(2) C(11) 83.22(6) yes . . . S(1) Fe(2) C(20) 174.68(7) yes . . . S(1) Fe(2) C(21) 89.98(8) yes . . . S(1) Fe(2) C(22) 90.56(9) yes . . . C(10) Fe(2) C(11) 36.69(6) yes . . . C(10) Fe(2) C(20) 94.72(9) yes . . . C(10) Fe(2) C(21) 150.03(9) yes . . . C(10) Fe(2) C(22) 102.09(8) yes . . . C(11) Fe(2) C(20) 91.61(9) yes . . . C(11) Fe(2) C(21) 113.89(9) yes . . . C(11) Fe(2) C(22) 138.75(8) yes . . . C(20) Fe(2) C(21) 91.00(10) yes . . . C(20) Fe(2) C(22) 94.15(11) yes . . . C(21) Fe(2) C(22) 106.81(10) yes . . . Fe(4) Fe(3) S(2) 56.246(16) yes . . . Fe(4) Fe(3) N(2) 105.05(5) yes . . . Fe(4) Fe(3) C(33) 55.26(5) yes . . . Fe(4) Fe(3) C(40) 137.18(6) yes . . . Fe(4) Fe(3) C(41) 114.75(7) yes . . . S(2) Fe(3) N(2) 160.95(5) yes . . . S(2) Fe(3) C(33) 88.37(5) yes . . . S(2) Fe(3) C(40) 99.73(7) yes . . . S(2) Fe(3) C(41) 90.83(6) yes . . . N(2) Fe(3) C(33) 82.17(7) yes . . . N(2) Fe(3) C(40) 97.30(8) yes . . . N(2) Fe(3) C(41) 94.94(8) yes . . . C(33) Fe(3) C(40) 93.35(9) yes . . . C(33) Fe(3) C(41) 167.77(10) yes . . . C(40) Fe(3) C(41) 98.82(10) yes . . . Fe(3) Fe(4) S(2) 54.902(15) yes . . . Fe(3) Fe(4) C(32) 77.48(4) yes . . . Fe(3) Fe(4) C(33) 48.33(5) yes . . . Fe(3) Fe(4) C(42) 145.66(8) yes . . . Fe(3) Fe(4) C(43) 119.23(7) yes . . . Fe(3) Fe(4) C(44) 75.86(8) yes . . . S(2) Fe(4) C(32) 81.94(5) yes . . . S(2) Fe(4) C(33) 82.85(6) yes . . . S(2) Fe(4) C(42) 90.79(8) yes . . . S(2) Fe(4) C(43) 173.47(7) yes . . . S(2) Fe(4) C(44) 90.22(9) yes . . . C(32) Fe(4) C(33) 36.95(6) yes . . . C(32) Fe(4) C(42) 101.36(7) yes . . . C(32) Fe(4) C(43) 94.13(9) yes . . . C(32) Fe(4) C(44) 151.77(9) yes . . . C(33) Fe(4) C(42) 138.27(8) yes . . . C(33) Fe(4) C(43) 90.86(9) yes . . . C(33) Fe(4) C(44) 115.33(8) yes . . . C(42) Fe(4) C(43) 95.11(10) yes . . . C(42) Fe(4) C(44) 105.85(10) yes . . . C(43) Fe(4) C(44) 90.85(11) yes . . . Fe(1) S(1) Fe(2) 68.952(18) yes . . . Fe(1) S(1) C(17) 107.77(7) yes . . . Fe(2) S(1) C(17) 101.80(7) yes . . . Fe(3) S(2) Fe(4) 68.852(18) yes . . . Fe(3) S(2) C(39) 107.96(7) yes . . . Fe(4) S(2) C(39) 101.17(8) yes . . . Fe(1) N(1) C(1) 125.70(15) yes . . . Fe(1) N(1) C(5) 116.19(11) yes . . . C(1) N(1) C(5) 118.11(18) yes . . . Fe(3) N(2) C(23) 125.53(15) yes . . . Fe(3) N(2) C(27) 116.57(10) yes . . . C(23) N(2) C(27) 117.85(17) yes . . . N(1) C(1) C(2) 122.9(2) yes . . . C(1) C(2) C(3) 119.13(19) yes . . . C(2) C(3) C(4) 118.7(2) yes . . . C(3) C(4) C(5) 119.8(2) yes . . . N(1) C(5) C(4) 121.33(16) yes . . . N(1) C(5) C(6) 113.26(17) yes . . . C(4) C(5) C(6) 125.4(2) yes . . . C(5) C(6) C(7) 123.39(19) yes . . . C(5) C(6) C(11) 114.38(17) yes . . . C(7) C(6) C(11) 122.14(16) yes . . . C(6) C(7) C(8) 118.9(2) yes . . . C(7) C(8) C(9) 121.1(2) yes . . . C(8) C(9) C(10) 121.87(18) yes . . . Fe(2) C(10) C(9) 116.21(16) yes . . . Fe(2) C(10) C(11) 63.42(11) yes . . . Fe(2) C(10) C(12) 105.72(14) yes . . . C(9) C(10) C(11) 117.76(19) yes . . . C(9) C(10) C(12) 117.68(16) yes . . . C(11) C(10) C(12) 121.62(19) yes . . . Fe(1) C(11) Fe(2) 76.73(6) yes . . . Fe(1) C(11) C(6) 113.86(11) yes . . . Fe(1) C(11) C(10) 128.39(16) yes . . . Fe(2) C(11) C(6) 116.05(15) yes . . . Fe(2) C(11) C(10) 79.90(12) yes . . . C(6) C(11) C(10) 117.72(18) yes . . . C(10) C(12) C(13) 120.8(2) yes . . . C(10) C(12) C(17) 122.32(17) yes . . . C(13) C(12) C(17) 116.7(2) yes . . . C(12) C(13) C(14) 121.5(2) yes . . . C(13) C(14) C(15) 120.6(2) yes . . . C(14) C(15) C(16) 119.7(2) yes . . . C(15) C(16) C(17) 118.9(2) yes . . . S(1) C(17) C(12) 117.61(15) yes . . . S(1) C(17) C(16) 119.85(17) yes . . . C(12) C(17) C(16) 122.53(18) yes . . . Fe(1) C(18) O(1) 175.91(18) yes . . . Fe(1) C(19) O(2) 177.6(2) yes . . . Fe(2) C(20) O(3) 178.88(17) yes . . . Fe(2) C(21) O(4) 170.5(2) yes . . . Fe(2) C(22) O(5) 175.6(2) yes . . . N(2) C(23) C(24) 122.6(2) yes . . . C(23) C(24) C(25) 119.39(18) yes . . . C(24) C(25) C(26) 118.9(2) yes . . . C(25) C(26) C(27) 119.7(2) yes . . . N(2) C(27) C(26) 121.59(16) yes . . . N(2) C(27) C(28) 112.80(16) yes . . . C(26) C(27) C(28) 125.60(19) yes . . . C(27) C(28) C(29) 122.65(18) yes . . . C(27) C(28) C(33) 114.30(17) yes . . . C(29) C(28) C(33) 122.97(16) yes . . . C(28) C(29) C(30) 118.9(2) yes . . . C(29) C(30) C(31) 120.4(2) yes . . . C(30) C(31) C(32) 122.41(17) yes . . . Fe(4) C(32) C(31) 116.41(15) yes . . . Fe(4) C(32) C(33) 63.76(10) yes . . . Fe(4) C(32) C(34) 105.53(13) yes . . . C(31) C(32) C(33) 117.44(18) yes . . . C(31) C(32) C(34) 117.38(15) yes . . . C(33) C(32) C(34) 122.20(19) yes . . . Fe(3) C(33) Fe(4) 76.41(6) yes . . . Fe(3) C(33) C(28) 114.04(11) yes . . . Fe(3) C(33) C(32) 128.71(15) yes . . . Fe(4) C(33) C(28) 117.69(15) yes . . . Fe(4) C(33) C(32) 79.29(11) yes . . . C(28) C(33) C(32) 117.24(18) yes . . . C(32) C(34) C(35) 121.0(2) yes . . . C(32) C(34) C(39) 121.56(17) yes . . . C(35) C(34) C(39) 117.3(2) yes . . . C(34) C(35) C(36) 120.9(2) yes . . . C(35) C(36) C(37) 120.9(2) yes . . . C(36) C(37) C(38) 119.4(2) yes . . . C(37) C(38) C(39) 119.3(2) yes . . . S(2) C(39) C(34) 118.46(16) yes . . . S(2) C(39) C(38) 119.32(17) yes . . . C(34) C(39) C(38) 122.20(18) yes . . . Fe(3) C(40) O(6) 176.55(18) yes . . . Fe(3) C(41) O(7) 178.7(2) yes . . . Fe(4) C(42) O(8) 175.0(2) yes . . . Fe(4) C(43) O(9) 179.3(2) yes . . . Fe(4) C(44) O(10) 171.0(2) yes . . . N(1) C(1) H(1) 115.2(13) no . . . C(2) C(1) H(1) 121.8(12) no . . . C(1) C(2) H(2) 120.6(18) no . . . C(3) C(2) H(2) 120.2(18) no . . . C(2) C(3) H(3) 118.7(15) no . . . C(4) C(3) H(3) 122.6(15) no . . . C(3) C(4) H(4) 121.8(13) no . . . C(5) C(4) H(4) 118.4(13) no . . . C(6) C(7) H(5) 119.3(14) no . . . C(8) C(7) H(5) 121.5(14) no . . . C(7) C(8) H(6) 118.8(13) no . . . C(9) C(8) H(6) 120.1(14) no . . . C(8) C(9) H(7) 122.6(18) no . . . C(10) C(9) H(7) 115.6(18) no . . . C(12) C(13) H(8) 119.6(16) no . . . C(14) C(13) H(8) 118.7(17) no . . . C(13) C(14) H(9) 123(2) no . . . C(15) C(14) H(9) 116(2) no . . . C(14) C(15) H(10) 122.4(15) no . . . C(16) C(15) H(10) 117.7(15) no . . . C(15) C(16) H(11) 121.6(14) no . . . C(17) C(16) H(11) 119.5(14) no . . . N(2) C(23) H(12) 116.1(13) no . . . C(24) C(23) H(12) 120.9(13) no . . . C(23) C(24) H(13) 118.8(19) no . . . C(25) C(24) H(13) 121.7(19) no . . . C(24) C(25) H(14) 119.2(14) no . . . C(26) C(25) H(14) 121.8(14) no . . . C(25) C(26) H(15) 120.7(11) no . . . C(27) C(26) H(15) 119.6(11) no . . . C(28) C(29) H(16) 121.0(12) no . . . C(30) C(29) H(16) 120.0(12) no . . . C(29) C(30) H(17) 119.1(11) no . . . C(31) C(30) H(17) 120.4(11) no . . . C(30) C(31) H(18) 118.5(16) no . . . C(32) C(31) H(18) 119.1(16) no . . . C(34) C(35) H(19) 120.4(13) no . . . C(36) C(35) H(19) 118.7(13) no . . . C(35) C(36) H(20) 123(2) no . . . C(37) C(36) H(20) 115.9(19) no . . . C(36) C(37) H(21) 119.9(14) no . . . C(38) C(37) H(21) 120.5(14) no . . . C(37) C(38) H(22) 124.8(13) no . . . C(39) C(38) H(22) 116.0(13) no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Fe(2) Fe(1) S(1) C(17) -96.13(8) ? . . . . S(1) Fe(1) Fe(2) C(10) 89.19(5) ? . . . . S(1) Fe(1) Fe(2) C(11) 115.54(7) ? . . . . S(1) Fe(1) Fe(2) C(20) 177.00(8) ? . . . . S(1) Fe(1) Fe(2) C(21) -100.88(8) ? . . . . S(1) Fe(1) Fe(2) C(22) -3.13(13) ? . . . . Fe(2) Fe(1) N(1) C(1) -129.84(18) ? . . . . Fe(2) Fe(1) N(1) C(5) 50.81(15) ? . . . . N(1) Fe(1) Fe(2) S(1) 174.84(5) ? . . . . N(1) Fe(1) Fe(2) C(10) -95.98(7) ? . . . . N(1) Fe(1) Fe(2) C(11) -69.62(8) ? . . . . N(1) Fe(1) Fe(2) C(20) -8.17(9) ? . . . . N(1) Fe(1) Fe(2) C(21) 73.95(9) ? . . . . N(1) Fe(1) Fe(2) C(22) 171.70(14) ? . . . . Fe(2) Fe(1) C(11) C(6) -112.89(17) ? . . . . Fe(2) Fe(1) C(11) C(10) 65.37(18) ? . . . . C(11) Fe(1) Fe(2) S(1) -115.54(7) ? . . . . C(11) Fe(1) Fe(2) C(10) -26.35(9) ? . . . . C(11) Fe(1) Fe(2) C(20) 61.46(10) ? . . . . C(11) Fe(1) Fe(2) C(21) 143.58(11) ? . . . . C(11) Fe(1) Fe(2) C(22) -118.67(15) ? . . . . C(18) Fe(1) Fe(2) S(1) -66.82(12) ? . . . . C(18) Fe(1) Fe(2) C(10) 22.36(13) ? . . . . C(18) Fe(1) Fe(2) C(11) 48.72(14) ? . . . . C(18) Fe(1) Fe(2) C(20) 110.18(14) ? . . . . C(18) Fe(1) Fe(2) C(21) -167.70(14) ? . . . . C(18) Fe(1) Fe(2) C(22) -69.95(18) ? . . . . C(19) Fe(1) Fe(2) S(1) 71.18(8) ? . . . . C(19) Fe(1) Fe(2) C(10) 160.36(9) ? . . . . C(19) Fe(1) Fe(2) C(11) -173.28(10) ? . . . . C(19) Fe(1) Fe(2) C(20) -111.82(11) ? . . . . C(19) Fe(1) Fe(2) C(21) -29.70(11) ? . . . . C(19) Fe(1) Fe(2) C(22) 68.05(15) ? . . . . S(1) Fe(1) N(1) C(1) -117.35(19) ? . . . . S(1) Fe(1) N(1) C(5) 63.3(2) ? . . . . N(1) Fe(1) S(1) Fe(2) -14.65(14) ? . . . . N(1) Fe(1) S(1) C(17) -110.78(15) ? . . . . S(1) Fe(1) C(11) Fe(2) -48.44(4) ? . . . . S(1) Fe(1) C(11) C(6) -161.33(15) ? . . . . S(1) Fe(1) C(11) C(10) 16.93(19) ? . . . . C(11) Fe(1) S(1) Fe(2) 47.72(6) ? . . . . C(11) Fe(1) S(1) C(17) -48.42(10) ? . . . . C(18) Fe(1) S(1) Fe(2) 139.48(7) ? . . . . C(18) Fe(1) S(1) C(17) 43.35(11) ? . . . . C(19) Fe(1) S(1) Fe(2) -121.90(7) ? . . . . C(19) Fe(1) S(1) C(17) 141.97(11) ? . . . . N(1) Fe(1) C(11) Fe(2) 113.61(7) ? . . . . N(1) Fe(1) C(11) C(6) 0.71(15) ? . . . . N(1) Fe(1) C(11) C(10) 179.0(2) ? . . . . C(11) Fe(1) N(1) C(1) 179.3(2) ? . . . . C(11) Fe(1) N(1) C(5) -0.02(12) ? . . . . C(18) Fe(1) N(1) C(1) 88.4(2) ? . . . . C(18) Fe(1) N(1) C(5) -90.97(17) ? . . . . C(19) Fe(1) N(1) C(1) -11.0(2) ? . . . . C(19) Fe(1) N(1) C(5) 169.70(16) ? . . . . C(18) Fe(1) C(11) Fe(2) -148.45(8) ? . . . . C(18) Fe(1) C(11) C(6) 98.66(17) ? . . . . C(18) Fe(1) C(11) C(10) -83.1(2) ? . . . . C(19) Fe(1) C(11) Fe(2) 35.4(4) ? . . . . C(19) Fe(1) C(11) C(6) -77.5(5) ? . . . . C(19) Fe(1) C(11) C(10) 100.7(5) ? . . . . Fe(1) Fe(2) S(1) C(17) 104.70(7) ? . . . . Fe(1) Fe(2) C(10) C(9) 143.17(15) ? . . . . Fe(1) Fe(2) C(10) C(11) 33.65(12) ? . . . . Fe(1) Fe(2) C(10) C(12) -84.27(12) ? . . . . Fe(1) Fe(2) C(11) C(6) 110.33(13) ? . . . . Fe(1) Fe(2) C(11) C(10) -133.64(15) ? . . . . S(1) Fe(2) C(10) C(9) -160.95(15) ? . . . . S(1) Fe(2) C(10) C(11) 89.53(12) ? . . . . S(1) Fe(2) C(10) C(12) -28.39(12) ? . . . . C(10) Fe(2) S(1) Fe(1) -79.64(4) ? . . . . C(10) Fe(2) S(1) C(17) 25.05(8) ? . . . . S(1) Fe(2) C(11) Fe(1) 48.14(4) ? . . . . S(1) Fe(2) C(11) C(6) 158.47(13) ? . . . . S(1) Fe(2) C(11) C(10) -85.50(12) ? . . . . C(11) Fe(2) S(1) Fe(1) -42.66(4) ? . . . . C(11) Fe(2) S(1) C(17) 62.04(8) ? . . . . C(21) Fe(2) S(1) Fe(1) 71.42(7) ? . . . . C(21) Fe(2) S(1) C(17) 176.12(10) ? . . . . C(22) Fe(2) S(1) Fe(1) 178.23(7) ? . . . . C(22) Fe(2) S(1) C(17) -77.07(10) ? . . . . C(10) Fe(2) C(11) Fe(1) 133.64(15) ? . . . . C(10) Fe(2) C(11) C(6) -116.0(2) ? . . . . C(11) Fe(2) C(10) C(9) 109.5(2) ? . . . . C(11) Fe(2) C(10) C(12) -117.9(2) ? . . . . C(20) Fe(2) C(10) C(9) 23.16(16) ? . . . . C(20) Fe(2) C(10) C(11) -86.36(14) ? . . . . C(20) Fe(2) C(10) C(12) 155.72(13) ? . . . . C(21) Fe(2) C(10) C(9) 123.4(2) ? . . . . C(21) Fe(2) C(10) C(11) 13.9(2) ? . . . . C(21) Fe(2) C(10) C(12) -104.0(2) ? . . . . C(22) Fe(2) C(10) C(9) -72.12(17) ? . . . . C(22) Fe(2) C(10) C(11) 178.36(15) ? . . . . C(22) Fe(2) C(10) C(12) 60.44(16) ? . . . . C(20) Fe(2) C(11) Fe(1) -130.63(7) ? . . . . C(20) Fe(2) C(11) C(6) -20.30(14) ? . . . . C(20) Fe(2) C(11) C(10) 95.73(14) ? . . . . C(21) Fe(2) C(11) Fe(1) -38.82(11) ? . . . . C(21) Fe(2) C(11) C(6) 71.51(16) ? . . . . C(21) Fe(2) C(11) C(10) -172.46(14) ? . . . . C(22) Fe(2) C(11) Fe(1) 131.21(14) ? . . . . C(22) Fe(2) C(11) C(6) -118.46(18) ? . . . . C(22) Fe(2) C(11) C(10) -2.4(2) ? . . . . Fe(4) Fe(3) S(2) C(39) -95.33(8) ? . . . . S(2) Fe(3) Fe(4) C(32) 88.88(5) ? . . . . S(2) Fe(3) Fe(4) C(33) 114.95(7) ? . . . . S(2) Fe(3) Fe(4) C(42) -2.98(12) ? . . . . S(2) Fe(3) Fe(4) C(43) 176.61(8) ? . . . . S(2) Fe(3) Fe(4) C(44) -100.48(9) ? . . . . Fe(4) Fe(3) N(2) C(23) -129.71(17) ? . . . . Fe(4) Fe(3) N(2) C(27) 52.95(15) ? . . . . N(2) Fe(3) Fe(4) S(2) 176.04(5) ? . . . . N(2) Fe(3) Fe(4) C(32) -95.08(7) ? . . . . N(2) Fe(3) Fe(4) C(33) -69.01(8) ? . . . . N(2) Fe(3) Fe(4) C(42) 173.06(12) ? . . . . N(2) Fe(3) Fe(4) C(43) -7.36(9) ? . . . . N(2) Fe(3) Fe(4) C(44) 75.55(10) ? . . . . Fe(4) Fe(3) C(33) C(28) -114.56(17) ? . . . . Fe(4) Fe(3) C(33) C(32) 63.98(17) ? . . . . C(33) Fe(3) Fe(4) S(2) -114.95(7) ? . . . . C(33) Fe(3) Fe(4) C(32) -26.07(8) ? . . . . C(33) Fe(3) Fe(4) C(42) -117.93(13) ? . . . . C(33) Fe(3) Fe(4) C(43) 61.65(10) ? . . . . C(33) Fe(3) Fe(4) C(44) 144.56(11) ? . . . . C(40) Fe(3) Fe(4) S(2) -65.03(12) ? . . . . C(40) Fe(3) Fe(4) C(32) 23.85(13) ? . . . . C(40) Fe(3) Fe(4) C(33) 49.92(13) ? . . . . C(40) Fe(3) Fe(4) C(42) -68.02(17) ? . . . . C(40) Fe(3) Fe(4) C(43) 111.57(14) ? . . . . C(40) Fe(3) Fe(4) C(44) -165.52(14) ? . . . . C(41) Fe(3) Fe(4) S(2) 73.20(8) ? . . . . C(41) Fe(3) Fe(4) C(32) 162.09(9) ? . . . . C(41) Fe(3) Fe(4) C(33) -171.85(10) ? . . . . C(41) Fe(3) Fe(4) C(42) 70.22(14) ? . . . . C(41) Fe(3) Fe(4) C(43) -110.19(11) ? . . . . C(41) Fe(3) Fe(4) C(44) -27.28(12) ? . . . . S(2) Fe(3) N(2) C(23) -119.57(19) ? . . . . S(2) Fe(3) N(2) C(27) 63.1(2) ? . . . . N(2) Fe(3) S(2) Fe(4) -11.80(15) ? . . . . N(2) Fe(3) S(2) C(39) -107.12(17) ? . . . . S(2) Fe(3) C(33) Fe(4) -48.95(4) ? . . . . S(2) Fe(3) C(33) C(28) -163.50(15) ? . . . . S(2) Fe(3) C(33) C(32) 15.03(18) ? . . . . C(33) Fe(3) S(2) Fe(4) 48.19(6) ? . . . . C(33) Fe(3) S(2) C(39) -47.14(10) ? . . . . C(40) Fe(3) S(2) Fe(4) 141.31(7) ? . . . . C(40) Fe(3) S(2) C(39) 45.98(11) ? . . . . C(41) Fe(3) S(2) Fe(4) -119.60(8) ? . . . . C(41) Fe(3) S(2) C(39) 145.07(11) ? . . . . N(2) Fe(3) C(33) Fe(4) 114.48(6) ? . . . . N(2) Fe(3) C(33) C(28) -0.08(15) ? . . . . N(2) Fe(3) C(33) C(32) 178.5(2) ? . . . . C(33) Fe(3) N(2) C(23) 179.54(19) ? . . . . C(33) Fe(3) N(2) C(27) 2.20(15) ? . . . . C(40) Fe(3) N(2) C(23) 87.14(19) ? . . . . C(40) Fe(3) N(2) C(27) -90.20(16) ? . . . . C(41) Fe(3) N(2) C(23) -12.42(19) ? . . . . C(41) Fe(3) N(2) C(27) 170.24(16) ? . . . . C(40) Fe(3) C(33) Fe(4) -148.60(8) ? . . . . C(40) Fe(3) C(33) C(28) 96.84(16) ? . . . . C(40) Fe(3) C(33) C(32) -84.6(2) ? . . . . C(41) Fe(3) C(33) Fe(4) 37.4(4) ? . . . . C(41) Fe(3) C(33) C(28) -77.1(4) ? . . . . C(41) Fe(3) C(33) C(32) 101.4(4) ? . . . . Fe(3) Fe(4) S(2) C(39) 105.11(7) ? . . . . Fe(3) Fe(4) C(32) C(31) 142.30(14) ? . . . . Fe(3) Fe(4) C(32) C(33) 33.10(12) ? . . . . Fe(3) Fe(4) C(32) C(34) -85.56(12) ? . . . . Fe(3) Fe(4) C(33) C(28) 110.27(14) ? . . . . Fe(3) Fe(4) C(33) C(32) -134.46(15) ? . . . . S(2) Fe(4) C(32) C(31) -161.99(13) ? . . . . S(2) Fe(4) C(32) C(33) 88.81(12) ? . . . . S(2) Fe(4) C(32) C(34) -29.85(11) ? . . . . C(32) Fe(4) S(2) Fe(3) -80.32(4) ? . . . . C(32) Fe(4) S(2) C(39) 24.79(8) ? . . . . S(2) Fe(4) C(33) Fe(3) 48.38(4) ? . . . . S(2) Fe(4) C(33) C(28) 158.66(13) ? . . . . S(2) Fe(4) C(33) C(32) -86.08(12) ? . . . . C(33) Fe(4) S(2) Fe(3) -43.05(4) ? . . . . C(33) Fe(4) S(2) C(39) 62.06(8) ? . . . . C(42) Fe(4) S(2) Fe(3) 178.32(6) ? . . . . C(42) Fe(4) S(2) C(39) -76.57(9) ? . . . . C(44) Fe(4) S(2) Fe(3) 72.46(7) ? . . . . C(44) Fe(4) S(2) C(39) 177.57(10) ? . . . . C(32) Fe(4) C(33) Fe(3) 134.46(15) ? . . . . C(32) Fe(4) C(33) C(28) -115.3(2) ? . . . . C(33) Fe(4) C(32) C(31) 109.20(19) ? . . . . C(33) Fe(4) C(32) C(34) -118.66(19) ? . . . . C(42) Fe(4) C(32) C(31) -72.80(16) ? . . . . C(42) Fe(4) C(32) C(33) 178.00(14) ? . . . . C(42) Fe(4) C(32) C(34) 59.33(15) ? . . . . C(43) Fe(4) C(32) C(31) 23.26(15) ? . . . . C(43) Fe(4) C(32) C(33) -85.94(14) ? . . . . C(43) Fe(4) C(32) C(34) 155.40(13) ? . . . . C(44) Fe(4) C(32) C(31) 122.8(2) ? . . . . C(44) Fe(4) C(32) C(33) 13.6(2) ? . . . . C(44) Fe(4) C(32) C(34) -105.1(2) ? . . . . C(42) Fe(4) C(33) Fe(3) 131.51(13) ? . . . . C(42) Fe(4) C(33) C(28) -118.22(17) ? . . . . C(42) Fe(4) C(33) C(32) -3.0(2) ? . . . . C(43) Fe(4) C(33) Fe(3) -129.81(7) ? . . . . C(43) Fe(4) C(33) C(28) -19.54(14) ? . . . . C(43) Fe(4) C(33) C(32) 95.72(13) ? . . . . C(44) Fe(4) C(33) Fe(3) -38.46(12) ? . . . . C(44) Fe(4) C(33) C(28) 71.81(17) ? . . . . C(44) Fe(4) C(33) C(32) -172.93(14) ? . . . . Fe(1) S(1) C(17) C(12) 49.26(18) ? . . . . Fe(1) S(1) C(17) C(16) -129.60(17) ? . . . . Fe(2) S(1) C(17) C(12) -22.18(18) ? . . . . Fe(2) S(1) C(17) C(16) 158.96(17) ? . . . . Fe(3) S(2) C(39) C(34) 50.92(18) ? . . . . Fe(3) S(2) C(39) C(38) -130.63(17) ? . . . . Fe(4) S(2) C(39) C(34) -20.26(18) ? . . . . Fe(4) S(2) C(39) C(38) 158.19(17) ? . . . . Fe(1) N(1) C(1) C(2) 179.04(19) ? . . . . Fe(1) N(1) C(5) C(4) -179.05(18) ? . . . . Fe(1) N(1) C(5) C(6) -0.7(2) ? . . . . C(1) N(1) C(5) C(4) 1.6(3) ? . . . . C(1) N(1) C(5) C(6) 179.95(17) ? . . . . C(5) N(1) C(1) C(2) -1.6(3) ? . . . . Fe(3) N(2) C(23) C(24) -176.11(18) ? . . . . Fe(3) N(2) C(27) C(26) 176.99(17) ? . . . . Fe(3) N(2) C(27) C(28) -3.7(2) ? . . . . C(23) N(2) C(27) C(26) -0.6(3) ? . . . . C(23) N(2) C(27) C(28) 178.74(19) ? . . . . C(27) N(2) C(23) C(24) 1.2(3) ? . . . . N(1) C(1) C(2) C(3) 0.2(4) ? . . . . C(1) C(2) C(3) C(4) 1.3(4) ? . . . . C(2) C(3) C(4) C(5) -1.3(4) ? . . . . C(3) C(4) C(5) N(1) -0.1(3) ? . . . . C(3) C(4) C(5) C(6) -178.3(2) ? . . . . N(1) C(5) C(6) C(7) -175.5(2) ? . . . . N(1) C(5) C(6) C(11) 1.2(2) ? . . . . C(4) C(5) C(6) C(7) 2.8(3) ? . . . . C(4) C(5) C(6) C(11) 179.6(2) ? . . . . C(5) C(6) C(7) C(8) 173.8(2) ? . . . . C(5) C(6) C(11) Fe(1) -1.3(2) ? . . . . C(5) C(6) C(11) Fe(2) -87.6(2) ? . . . . C(5) C(6) C(11) C(10) -179.73(19) ? . . . . C(7) C(6) C(11) Fe(1) 175.50(18) ? . . . . C(7) C(6) C(11) Fe(2) 89.1(2) ? . . . . C(7) C(6) C(11) C(10) -3.0(3) ? . . . . C(11) C(6) C(7) C(8) -2.6(3) ? . . . . C(6) C(7) C(8) C(9) 4.0(4) ? . . . . C(7) C(8) C(9) C(10) 0.4(4) ? . . . . C(8) C(9) C(10) Fe(2) -78.3(2) ? . . . . C(8) C(9) C(10) C(11) -6.0(3) ? . . . . C(8) C(9) C(10) C(12) 154.9(2) ? . . . . Fe(2) C(10) C(11) Fe(1) -63.99(15) ? . . . . Fe(2) C(10) C(11) C(6) 114.2(2) ? . . . . Fe(2) C(10) C(12) C(13) -160.57(18) ? . . . . Fe(2) C(10) C(12) C(17) 24.1(2) ? . . . . C(9) C(10) C(11) Fe(1) -171.13(17) ? . . . . C(9) C(10) C(11) Fe(2) -107.1(2) ? . . . . C(9) C(10) C(11) C(6) 7.1(3) ? . . . . C(9) C(10) C(12) C(13) -28.8(3) ? . . . . C(9) C(10) C(12) C(17) 155.9(2) ? . . . . C(11) C(10) C(12) C(13) 131.3(2) ? . . . . C(11) C(10) C(12) C(17) -44.0(3) ? . . . . C(12) C(10) C(11) Fe(1) 28.7(3) ? . . . . C(12) C(10) C(11) Fe(2) 92.7(2) ? . . . . C(12) C(10) C(11) C(6) -153.1(2) ? . . . . C(10) C(12) C(13) C(14) -177.9(2) ? . . . . C(10) C(12) C(17) S(1) -1.8(2) ? . . . . C(10) C(12) C(17) C(16) 177.0(2) ? . . . . C(13) C(12) C(17) S(1) -177.30(17) ? . . . . C(13) C(12) C(17) C(16) 1.5(3) ? . . . . C(17) C(12) C(13) C(14) -2.4(3) ? . . . . C(12) C(13) C(14) C(15) 1.7(4) ? . . . . C(13) C(14) C(15) C(16) -0.0(3) ? . . . . C(14) C(15) C(16) C(17) -0.8(4) ? . . . . C(15) C(16) C(17) S(1) 178.9(2) ? . . . . C(15) C(16) C(17) C(12) 0.1(2) ? . . . . N(2) C(23) C(24) C(25) -1.0(3) ? . . . . C(23) C(24) C(25) C(26) 0.2(3) ? . . . . C(24) C(25) C(26) C(27) 0.4(3) ? . . . . C(25) C(26) C(27) N(2) -0.2(3) ? . . . . C(25) C(26) C(27) C(28) -179.4(2) ? . . . . N(2) C(27) C(28) C(29) -173.3(2) ? . . . . N(2) C(27) C(28) C(33) 3.6(2) ? . . . . C(26) C(27) C(28) C(29) 6.0(3) ? . . . . C(26) C(27) C(28) C(33) -177.2(2) ? . . . . C(27) C(28) C(29) C(30) 173.9(2) ? . . . . C(27) C(28) C(33) Fe(3) -1.9(2) ? . . . . C(27) C(28) C(33) Fe(4) -88.62(19) ? . . . . C(27) C(28) C(33) C(32) 179.43(18) ? . . . . C(29) C(28) C(33) Fe(3) 174.98(17) ? . . . . C(29) C(28) C(33) Fe(4) 88.2(2) ? . . . . C(29) C(28) C(33) C(32) -3.7(3) ? . . . . C(33) C(28) C(29) C(30) -2.7(3) ? . . . . C(28) C(29) C(30) C(31) 4.5(3) ? . . . . C(29) C(30) C(31) C(32) 0.3(3) ? . . . . C(30) C(31) C(32) Fe(4) -79.3(2) ? . . . . C(30) C(31) C(32) C(33) -6.7(3) ? . . . . C(30) C(31) C(32) C(34) 154.2(2) ? . . . . Fe(4) C(32) C(33) Fe(3) -62.74(15) ? . . . . Fe(4) C(32) C(33) C(28) 115.75(19) ? . . . . Fe(4) C(32) C(34) C(35) -157.54(17) ? . . . . Fe(4) C(32) C(34) C(39) 27.3(2) ? . . . . C(31) C(32) C(33) Fe(3) -170.37(16) ? . . . . C(31) C(32) C(33) Fe(4) -107.63(18) ? . . . . C(31) C(32) C(33) C(28) 8.1(2) ? . . . . C(31) C(32) C(34) C(35) -26.0(3) ? . . . . C(31) C(32) C(34) C(39) 158.8(2) ? . . . . C(33) C(32) C(34) C(35) 134.0(2) ? . . . . C(33) C(32) C(34) C(39) -41.2(3) ? . . . . C(34) C(32) C(33) Fe(3) 29.7(2) ? . . . . C(34) C(32) C(33) Fe(4) 92.43(18) ? . . . . C(34) C(32) C(33) C(28) -151.8(2) ? . . . . C(32) C(34) C(35) C(36) -176.4(2) ? . . . . C(32) C(34) C(39) S(2) -5.3(2) ? . . . . C(32) C(34) C(39) C(38) 176.3(2) ? . . . . C(35) C(34) C(39) S(2) 179.32(16) ? . . . . C(35) C(34) C(39) C(38) 0.9(3) ? . . . . C(39) C(34) C(35) C(36) -1.0(3) ? . . . . C(34) C(35) C(36) C(37) 0.5(3) ? . . . . C(35) C(36) C(37) C(38) 0.2(4) ? . . . . C(36) C(37) C(38) C(39) -0.4(3) ? . . . . C(37) C(38) C(39) S(2) -178.64(19) ? . . . . C(37) C(38) C(39) C(34) -0.2(3) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) O(8) 3.225(2) ? . . O(1) C(3) 3.227(3) ? . 4_555 O(1) C(4) 3.299(3) ? . 4_555 O(1) C(38) 3.450(3) ? . 4_555 O(1) C(42) 3.461(3) ? . . O(2) O(5) 2.902(3) ? . 1_455 O(2) C(22) 3.186(3) ? . 1_455 O(2) C(24) 3.321(3) ? . 4_454 O(2) C(25) 3.585(3) ? . 2_656 O(2) C(25) 3.444(2) ? . 4_454 O(3) O(9) 3.571(2) ? . 4_554 O(3) O(10) 3.483(3) ? . 4_554 O(3) N(2) 3.407(2) ? . 4_554 O(3) C(23) 3.406(3) ? . 4_554 O(3) C(24) 3.439(3) ? . 4_554 O(3) C(25) 3.431(3) ? . 4_554 O(3) C(26) 3.392(3) ? . 4_554 O(3) C(27) 3.376(2) ? . 4_554 O(4) O(5) 3.063(3) ? . 3_666 O(4) O(9) 3.280(2) ? . 4_554 O(4) C(22) 3.518(3) ? . 3_666 O(4) C(24) 3.537(2) ? . 4_454 O(4) C(29) 3.333(3) ? . 4_554 O(5) O(2) 2.902(3) ? . 1_655 O(5) O(4) 3.063(3) ? . 3_666 O(5) C(24) 3.226(3) ? . 2_756 O(5) C(25) 3.193(2) ? . 2_756 O(6) C(28) 3.386(2) ? . 3_656 O(6) C(29) 3.416(3) ? . 3_656 O(6) C(30) 3.444(3) ? . 3_656 O(6) C(31) 3.367(3) ? . 3_656 O(6) C(32) 3.269(2) ? . 3_656 O(6) C(33) 3.369(2) ? . 3_656 O(6) C(34) 3.592(2) ? . 3_656 O(6) C(35) 3.524(3) ? . 3_656 O(7) O(8) 3.200(2) ? . 1_655 O(7) C(8) 3.438(3) ? . . O(7) C(42) 3.327(2) ? . 1_655 O(8) O(1) 3.225(2) ? . . O(8) O(7) 3.200(2) ? . 1_455 O(8) N(1) 3.397(2) ? . . O(8) C(1) 3.477(3) ? . . O(8) C(5) 3.539(3) ? . . O(8) C(8) 3.378(2) ? . 1_455 O(8) C(18) 3.372(3) ? . . O(9) O(3) 3.571(2) ? . 4_555 O(9) O(4) 3.280(2) ? . 4_555 O(9) N(1) 3.333(2) ? . 4_555 O(9) C(1) 3.350(3) ? . 4_555 O(9) C(2) 3.336(3) ? . 4_555 O(9) C(3) 3.280(3) ? . 4_555 O(9) C(4) 3.263(3) ? . 4_555 O(9) C(5) 3.288(2) ? . 4_555 O(9) C(21) 3.470(3) ? . 4_555 O(10) O(3) 3.483(3) ? . 4_555 O(10) C(13) 3.538(3) ? . . N(1) O(8) 3.397(2) ? . . N(1) O(9) 3.333(2) ? . 4_554 N(2) O(3) 3.407(2) ? . 4_555 C(1) O(8) 3.477(3) ? . . C(1) O(9) 3.350(3) ? . 4_554 C(2) O(9) 3.336(3) ? . 4_554 C(3) O(1) 3.227(3) ? . 4_554 C(3) O(9) 3.280(3) ? . 4_554 C(4) O(1) 3.299(3) ? . 4_554 C(4) O(9) 3.263(3) ? . 4_554 C(5) O(8) 3.539(3) ? . . C(5) O(9) 3.288(2) ? . 4_554 C(8) O(7) 3.438(3) ? . . C(8) O(8) 3.378(2) ? . 1_655 C(13) O(10) 3.538(3) ? . . C(15) C(35) 3.571(3) ? . 4_655 C(16) C(38) 3.502(3) ? . 4_555 C(18) O(8) 3.372(3) ? . . C(20) C(26) 3.559(3) ? . 4_554 C(21) O(9) 3.470(3) ? . 4_554 C(22) O(2) 3.186(3) ? . 1_655 C(22) O(4) 3.518(3) ? . 3_666 C(23) O(3) 3.406(3) ? . 4_555 C(24) O(2) 3.321(3) ? . 4_655 C(24) O(3) 3.439(3) ? . 4_555 C(24) O(4) 3.537(2) ? . 4_655 C(24) O(5) 3.226(3) ? . 2_746 C(25) O(2) 3.585(3) ? . 2_646 C(25) O(2) 3.444(2) ? . 4_655 C(25) O(3) 3.431(3) ? . 4_555 C(25) O(5) 3.193(2) ? . 2_746 C(26) O(3) 3.392(3) ? . 4_555 C(26) C(20) 3.559(3) ? . 4_555 C(27) O(3) 3.376(2) ? . 4_555 C(28) O(6) 3.386(2) ? . 3_656 C(29) O(4) 3.333(3) ? . 4_555 C(29) O(6) 3.416(3) ? . 3_656 C(30) O(6) 3.444(3) ? . 3_656 C(31) O(6) 3.367(3) ? . 3_656 C(32) O(6) 3.269(2) ? . 3_656 C(33) O(6) 3.369(2) ? . 3_656 C(34) O(6) 3.592(2) ? . 3_656 C(35) O(6) 3.524(3) ? . 3_656 C(35) C(15) 3.571(3) ? . 4_454 C(38) O(1) 3.450(3) ? . 4_554 C(38) C(16) 3.502(3) ? . 4_554 C(42) O(1) 3.461(3) ? . . C(42) O(7) 3.327(2) ? . 1_455 Fe(3) H(10) 3.54(3) ? . 4_554 S(1) H(15) 2.97(2) ? . 2_656 S(1) H(16) 3.53(2) ? . 2_656 S(2) H(4) 3.41(2) ? . . S(2) H(5) 3.36(2) ? . . S(2) H(10) 3.52(2) ? . 4_554 O(1) H(3) 2.57(3) ? . 4_555 O(1) H(4) 2.77(2) ? . 4_555 O(1) H(7) 3.26(2) ? . 1_455 O(1) H(21) 3.37(2) ? . 4_555 O(1) H(22) 2.74(2) ? . 4_555 O(2) H(13) 2.95(2) ? . 4_454 O(2) H(14) 2.79(2) ? . 2_656 O(2) H(14) 3.09(2) ? . 4_454 O(2) H(21) 3.08(2) ? . 4_555 O(3) H(1) 3.07(2) ? . 1_655 O(3) H(2) 3.60(2) ? . 1_655 O(4) H(13) 2.62(2) ? . 4_454 O(4) H(15) 3.21(2) ? . 4_554 O(4) H(16) 2.78(2) ? . 4_554 O(5) H(13) 2.75(2) ? . 2_756 O(5) H(14) 2.70(2) ? . 2_756 O(5) H(14) 3.10(2) ? . 4_554 O(5) H(20) 3.05(2) ? . 4_655 O(5) H(21) 3.57(2) ? . 4_655 O(6) H(10) 2.97(2) ? . 4_554 O(6) H(11) 2.96(2) ? . 4_554 O(6) H(18) 3.39(2) ? . 1_655 O(6) H(19) 3.19(2) ? . 3_656 O(7) H(2) 3.43(2) ? . 4_655 O(7) H(6) 3.11(2) ? . . O(7) H(9) 3.46(3) ? . 4_554 O(7) H(10) 3.06(2) ? . 4_554 O(7) H(18) 3.29(2) ? . 1_655 O(8) H(6) 2.45(2) ? . 1_455 O(8) H(9) 2.79(2) ? . 4_454 O(9) H(12) 3.35(2) ? . 1_455 O(10) H(2) 2.71(2) ? . 4_655 O(10) H(8) 3.09(2) ? . . C(1) H(6) 3.48(2) ? . 1_455 C(2) H(8) 2.93(2) ? . 4_454 C(3) H(8) 2.85(2) ? . 4_454 C(4) H(22) 3.35(2) ? . . C(9) H(3) 3.36(2) ? . 4_655 C(13) H(2) 3.36(2) ? . 4_655 C(13) H(3) 3.16(2) ? . 4_655 C(14) H(5) 3.44(2) ? . 4_555 C(15) H(19) 3.57(2) ? . 4_655 C(15) H(22) 3.52(2) ? . 4_555 C(16) H(16) 3.44(2) ? . 2_656 C(16) H(22) 3.01(2) ? . 4_555 C(17) H(22) 3.47(2) ? . 4_555 C(18) H(3) 3.58(3) ? . 4_555 C(18) H(7) 3.50(2) ? . 1_455 C(18) H(21) 3.28(2) ? . 4_555 C(18) H(22) 3.21(2) ? . 4_555 C(19) H(13) 3.30(2) ? . 4_454 C(19) H(14) 3.49(2) ? . 2_656 C(19) H(21) 3.13(2) ? . 4_555 C(21) H(13) 3.52(2) ? . 4_454 C(21) H(15) 3.50(2) ? . 4_554 C(22) H(14) 3.40(2) ? . 4_554 C(22) H(20) 3.59(2) ? . 4_655 C(23) H(17) 3.01(2) ? . 1_655 C(24) H(1) 3.53(2) ? . 4_655 C(24) H(17) 3.32(2) ? . 1_655 C(24) H(20) 3.28(2) ? . 3_656 C(25) H(20) 3.37(3) ? . 3_656 C(29) H(11) 3.12(2) ? . 2_646 C(30) H(12) 3.13(2) ? . 1_455 C(30) H(19) 3.01(2) ? . 3_556 C(30) H(20) 3.58(2) ? . 3_556 C(31) H(12) 3.57(2) ? . 1_455 C(31) H(19) 3.46(2) ? . 3_556 C(35) H(10) 3.51(2) ? . 4_454 C(35) H(17) 3.09(2) ? . 3_556 C(36) H(17) 3.19(2) ? . 3_556 C(38) H(4) 3.41(2) ? . . C(38) H(11) 3.14(2) ? . 4_554 C(40) H(10) 2.87(2) ? . 4_554 C(40) H(11) 3.44(2) ? . 4_554 C(40) H(18) 3.44(2) ? . 1_655 C(41) H(10) 2.93(2) ? . 4_554 C(41) H(18) 3.41(2) ? . 1_655 C(42) H(6) 3.49(2) ? . 1_455 C(42) H(9) 3.34(2) ? . 4_454 H(1) O(3) 3.07(2) ? . 1_455 H(1) C(24) 3.53(2) ? . 4_454 H(1) H(6) 3.30(3) ? . 1_455 H(1) H(13) 3.32(3) ? . 4_454 H(2) O(3) 3.60(2) ? . 1_455 H(2) O(7) 3.43(2) ? . 4_454 H(2) O(10) 2.71(2) ? . 4_454 H(2) C(13) 3.36(2) ? . 4_454 H(2) H(8) 2.56(3) ? . 4_454 H(2) H(9) 3.55(4) ? . 4_454 H(2) H(12) 3.56(3) ? . 4_454 H(3) O(1) 2.57(3) ? . 4_554 H(3) C(9) 3.36(2) ? . 4_454 H(3) C(13) 3.16(2) ? . 4_454 H(3) C(18) 3.58(3) ? . 4_554 H(3) H(7) 2.70(3) ? . 4_454 H(3) H(8) 2.36(4) ? . 4_454 H(3) H(22) 3.45(3) ? . . H(4) S(2) 3.41(2) ? . . H(4) O(1) 2.77(2) ? . 4_554 H(4) C(38) 3.41(2) ? . . H(4) H(22) 2.72(3) ? . . H(5) S(2) 3.36(2) ? . . H(5) C(14) 3.44(2) ? . 4_554 H(5) H(9) 3.28(4) ? . 4_554 H(6) O(7) 3.11(2) ? . . H(6) O(8) 2.45(2) ? . 1_655 H(6) C(1) 3.48(2) ? . 1_655 H(6) C(42) 3.49(2) ? . 1_655 H(6) H(1) 3.30(3) ? . 1_655 H(6) H(9) 3.00(4) ? . 4_554 H(7) O(1) 3.26(2) ? . 1_655 H(7) C(18) 3.50(2) ? . 1_655 H(7) H(3) 2.70(3) ? . 4_655 H(7) H(21) 3.30(3) ? . 4_655 H(8) O(10) 3.09(2) ? . . H(8) C(2) 2.93(2) ? . 4_655 H(8) C(3) 2.85(2) ? . 4_655 H(8) H(2) 2.56(3) ? . 4_655 H(8) H(3) 2.36(4) ? . 4_655 H(9) O(7) 3.46(3) ? . 4_555 H(9) O(8) 2.79(2) ? . 4_655 H(9) C(42) 3.34(2) ? . 4_655 H(9) H(2) 3.55(4) ? . 4_655 H(9) H(5) 3.28(4) ? . 4_555 H(9) H(6) 3.00(4) ? . 4_555 H(10) Fe(3) 3.54(3) ? . 4_555 H(10) S(2) 3.52(2) ? . 4_555 H(10) O(6) 2.97(2) ? . 4_555 H(10) O(7) 3.06(2) ? . 4_555 H(10) C(35) 3.51(2) ? . 4_655 H(10) C(40) 2.87(2) ? . 4_555 H(10) C(41) 2.93(2) ? . 4_555 H(10) H(18) 2.96(3) ? . 4_655 H(10) H(19) 3.34(3) ? . 4_655 H(11) O(6) 2.96(2) ? . 4_555 H(11) C(29) 3.12(2) ? . 2_656 H(11) C(38) 3.14(2) ? . 4_555 H(11) C(40) 3.44(2) ? . 4_555 H(11) H(15) 3.38(3) ? . 2_656 H(11) H(16) 2.82(3) ? . 2_656 H(11) H(22) 2.92(3) ? . 4_555 H(12) O(9) 3.35(2) ? . 1_655 H(12) C(30) 3.13(2) ? . 1_655 H(12) C(31) 3.57(2) ? . 1_655 H(12) H(2) 3.56(3) ? . 4_655 H(12) H(17) 2.64(3) ? . 1_655 H(12) H(18) 3.44(3) ? . 1_655 H(13) O(2) 2.95(2) ? . 4_655 H(13) O(4) 2.62(2) ? . 4_655 H(13) O(5) 2.75(2) ? . 2_746 H(13) C(19) 3.30(2) ? . 4_655 H(13) C(21) 3.52(2) ? . 4_655 H(13) H(1) 3.32(3) ? . 4_655 H(13) H(17) 3.20(3) ? . 1_655 H(13) H(20) 3.37(4) ? . 3_656 H(14) O(2) 2.79(2) ? . 2_646 H(14) O(2) 3.09(2) ? . 4_655 H(14) O(5) 2.70(2) ? . 2_746 H(14) O(5) 3.10(2) ? . 4_555 H(14) C(19) 3.49(2) ? . 2_646 H(14) C(22) 3.40(2) ? . 4_555 H(14) H(14) 3.38(3) ? . 3_757 H(14) H(20) 3.60(4) ? . 3_656 H(14) H(21) 3.59(3) ? . 3_656 H(15) S(1) 2.97(2) ? . 2_646 H(15) O(4) 3.21(2) ? . 4_555 H(15) C(21) 3.50(2) ? . 4_555 H(15) H(11) 3.38(3) ? . 2_646 H(16) S(1) 3.53(2) ? . 2_646 H(16) O(4) 2.78(2) ? . 4_555 H(16) C(16) 3.44(2) ? . 2_646 H(16) H(11) 2.82(3) ? . 2_646 H(17) C(23) 3.01(2) ? . 1_455 H(17) C(24) 3.32(2) ? . 1_455 H(17) C(35) 3.09(2) ? . 3_556 H(17) C(36) 3.19(2) ? . 3_556 H(17) H(12) 2.64(3) ? . 1_455 H(17) H(13) 3.20(3) ? . 1_455 H(17) H(19) 2.40(3) ? . 3_556 H(17) H(20) 2.72(3) ? . 3_556 H(18) O(6) 3.39(2) ? . 1_455 H(18) O(7) 3.29(2) ? . 1_455 H(18) C(40) 3.44(2) ? . 1_455 H(18) C(41) 3.41(2) ? . 1_455 H(18) H(10) 2.96(3) ? . 4_454 H(18) H(12) 3.44(3) ? . 1_455 H(18) H(19) 3.26(3) ? . 3_556 H(19) O(6) 3.19(2) ? . 3_656 H(19) C(15) 3.57(2) ? . 4_454 H(19) C(30) 3.01(2) ? . 3_556 H(19) C(31) 3.46(2) ? . 3_556 H(19) H(10) 3.34(3) ? . 4_454 H(19) H(17) 2.40(3) ? . 3_556 H(19) H(18) 3.26(3) ? . 3_556 H(20) O(5) 3.05(2) ? . 4_454 H(20) C(22) 3.59(2) ? . 4_454 H(20) C(24) 3.28(2) ? . 3_656 H(20) C(25) 3.37(3) ? . 3_656 H(20) C(30) 3.58(2) ? . 3_556 H(20) H(13) 3.37(4) ? . 3_656 H(20) H(14) 3.60(4) ? . 3_656 H(20) H(17) 2.72(3) ? . 3_556 H(21) O(1) 3.37(2) ? . 4_554 H(21) O(2) 3.08(2) ? . 4_554 H(21) O(5) 3.57(2) ? . 4_454 H(21) C(18) 3.28(2) ? . 4_554 H(21) C(19) 3.13(2) ? . 4_554 H(21) H(7) 3.30(3) ? . 4_454 H(21) H(14) 3.59(3) ? . 3_656 H(22) O(1) 2.74(2) ? . 4_554 H(22) C(4) 3.35(2) ? . . H(22) C(15) 3.52(2) ? . 4_554 H(22) C(16) 3.01(2) ? . 4_554 H(22) C(17) 3.47(2) ? . 4_554 H(22) C(18) 3.21(2) ? . 4_554 H(22) H(3) 3.45(3) ? . . H(22) H(4) 2.72(3) ? . . H(22) H(11) 2.92(3) ? . 4_554 #============================================================================== # End of CIF #==============================================================================