# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_isabel1 _database_code_CSD 184371 _journal_coden_Cambridge 440 loop_ _publ_author_name 'Isabel Goncalves' 'Helena M. Carapuca' 'S.E. Durran' 'Mark Elsegood' 'Alan Hazell' 'Fritz E. Kuhn' 'Joao Madureira' 'Carla D. Nunes' 'Martyn Pillinger' 'Teresa M. Santos' 'Martin Smith' 'Wen-Mei Xue' _publ_contact_author_name 'Dr Isabel Goncalves' _publ_contact_author_address ; Chemistry University of Aveiro Campus de Santiago Aveiro 3810-193 Portugal ; _publ_contact_author_fax '+351 234 370084' _publ_contact_author_email igoncalves@dq.ua.pt _publ_requested_journal 'New Journal of Chemistry' #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and Characterisation of Ruthenium(II) Complexes containing Ferrocenyl-Derived Ligands ; _publ_section_exptl_refinement ; The structure is disordered, The cyclopentadienyl group is disordered over two sites, the two groups were constrained to be identical (Pawley, 1971) and to be ideal planar pentagons, the radius of which was refined (Pawley. 1971). The sum of the occupation factors for the disordered was contrained to be exactly 1. Anisotropic displacement parameters for both the cyclopentadienyl group were modellled by T,L and S tensors (Shomaker and Trueblood, 1968). Chloride ions Cl2 and Cl3 were both disordered. Solution of the structure in lower symmetry space groups (Pn and P2) did not remove the disorder. Hydrogen atoms for the ligand were kept fixed in calculated positions with C-H = 0.95A and Uiso 1.2 x Ueq for the atom on which they were bonded, the hydrogen atoms belonging to the water molecules were neither located nor included in the calculations. ; _publ_section_references ; Altomare,A., Cascarano,G., Giacovazzo,C., Guagliardi,A., Moliterni,.A,G,G., Burla,M.C., Polidori,G., Camalli,M. & Spagna,R. (1997). SIR97. University of Bari, Italy. Becker,P.J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Burnett,M.N. & Johnson,C.K. (1996). ORTEP-III. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA. Busing,W.R., Martin,K.O. & Levy,H.A. (1962). ORFLS. Report ORNL-TM-305. Oak Ridge National Laboratory, Tennessee, USA. Hazell,A. (1995). KRYSTAL, An integrated system of crystallographic programs. Aarhus University, Denmark. Pawley,G.S. Adv. Struct. Res. Diffr. Methods. (1971) 4 1-64. Schomaker,V. and Trueblood,K.N. (1968). Acta Cryst. B24, 63-76. Sheldrick,G.M. (1996) SADABS. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995) SMART, SAINT and XPREP Area-Detector Control and Integration Software. Siemens Analytical X-ray Instruments Inc. Madison, Wisconsin, USA. ; # 5. CHEMICAL DATA _chemical_name_systematic ; insert name here ; _chemical_name_common ? _chemical_formula_sum 'C25.780 H37.134 Cl2 Fe N O1.288 Ru S4 ' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_moiety ? _chemical_formula_weight 737.82 _chemical_melting_point ? _chemical_compound_source ? #=================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/n' _symmetry_space_group_name_Hall '-P 2yac' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '1/2-x,+y,1/2-z' '-x,-y,-z' '1/2+x,-y,1/2+z' _cell_length_a 13.192(1) _cell_length_b 7.6662(6) _cell_length_c 28.549(2) _cell_angle_alpha 90.0 _cell_angle_beta 100.341(2) _cell_angle_gamma 90.0 _cell_volume 2840.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 120 _cell_measurement_reflns_used 6920 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 29.8 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.430 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.012 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.725 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1508.5 _exptl_absorpt_coefficient_mu 1.548 _exptl_absorpt_correction_type 'integration' _exptl_absorpt_process_details 'XPREP 1995' _exptl_absorpt_correction_T_min 0.565 _exptl_absorpt_correction_T_max 0.845 #=================================== # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 120 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'x-ray tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'Siemens SMART CCD diffractometer' _diffrn_measurement_method ; \w rotation scans with narrow frames ; _diffrn_standards_decay_% 0 _diffrn_reflns_number 29728 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.4 _diffrn_reflns_theta_max 29.8 _diffrn_reflns_reduction_process 29728 _reflns_number_total 8117 _diffrn_measured_fraction_theta_max 0.927 _diffrn_measured_fraction_theta_full 0.927 _diffrn_reflns_theta_full 29.8 _reflns_number_gt 5888 _reflns_threshold_expression I>3\s(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SAINT (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_solution ; SIR97 (Altomare et al., 1997 ), KRYSTAL ; _computing_structure_refinement 'modified ORFLS(1962), KRYSTAL' _computing_molecular_graphics ; ORTEP-III (Burnett & Johnson, 1996), KRYSTAL ; _computing_publication_material KRYSTAL _atom_type_scat_source IntTabIV #=================================== # 8. REFINEMENT DATA _refine_special_details ; The hydrogen atoms of the ligand were kept fixed at the calculated positions with C-H = 0.95A and Uiso = 1.2xUeq for the atom to which they are attached. Hydrogen atoms for the solvent were neither located nor included in the calculations. The cyclopentadienyl group, C21 to C25, was disordered over two sites, and were constrained to be identical regular pentagons. THe sum of the site occupation factors was constrained to be 1. The chloride ions which were located on 2-fold axes refined to give extremely anisotropic displacement factors and were modelled by pairs of half atoms. The solvent molecules were initially modelled as water but a difference map showed extra peaks close to the O2 site. The extra atoms were interpreted as ethanol, the isum of the occupation factors for the water and the ethanol was less than 1. Solving and refining the structure in lower symmetry soace groups did not remove the disorder and yielded many non positive definate displacement ellipsoids, hence the disordered solution in P2/n was retained. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w= 1/{[\s~cs~(F^2^)+B +(1+A)F^2^]^1/2^- |F|}^2^ A = 0.03, B = 1.00 ; _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 5888 _refine_ls_number_parameters 323 _refine_ls_number_restraints 0 _refine_ls_number_constraints 249 _refine_ls_R_factor_gt 0.052 _refine_ls_wR_factor_ref 0.046 _refine_ls_goodness_of_fit_ref 0.945 _refine_ls_shift/su_max 0.00045 _refine_ls_shift/su_mean 0.00002 _refine_diff_density_max 2.0(2) _refine_diff_density_min -2.0(2) #========================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ru1 0.84903(3) 0.04883(4) 0.11250(1) 0.0203(2) Uij 1.0 Fe2 0.38054(5) 0.67473(9) 0.10344(3) 0.0386(4) Uij 1.0 S1 0.79858(9) -0.12390(14) 0.16895(4) 0.0266(6) Uij 1.0 S2 0.77435(9) -0.16701(15) 0.05938(5) 0.0305(6) Uij 1.0 S3 1.01135(9) -0.07293(17) 0.12355(5) 0.0349(7) Uij 1.0 S4 0.92953(9) 0.26010(16) 0.16544(5) 0.0348(7) Uij 1.0 N1 0.7031(3) 0.1751(4) 0.1049(1) 0.023(2) Uij 1.0 C1 0.8185(4) -0.3413(6) 0.1474(2) 0.040(3) Uij 1.0 C2 0.7626(4) -0.3597(6) 0.0968(2) 0.039(3) Uij 1.0 C3 0.8659(5) -0.2409(7) 0.0230(2) 0.046(3) Uij 1.0 C4 0.9741(4) -0.2896(7) 0.0484(2) 0.050(4) Uij 1.0 C5 1.0411(4) -0.1372(7) 0.0675(2) 0.041(3) Uij 1.0 C6 1.1032(4) 0.1134(8) 0.1386(2) 0.042(3) Uij 1.0 C7 1.0514(4) 0.2847(7) 0.1453(2) 0.044(3) Uij 1.0 C8 0.9772(4) 0.1728(9) 0.2246(2) 0.049(4) Uij 1.0 C9 0.9029(4) 0.0571(8) 0.2452(2) 0.043(3) Uij 1.0 C10 0.8891(4) -0.1243(7) 0.2243(2) 0.041(3) Uij 1.0 C11 0.6656(3) 0.2333(6) 0.1430(2) 0.028(2) Uij 1.0 C12 0.5710(3) 0.3124(6) 0.1397(2) 0.028(2) Uij 1.0 C13 0.5088(3) 0.3379(5) 0.0954(2) 0.023(2) Uij 1.0 C14 0.5490(3) 0.2819(6) 0.0561(2) 0.026(2) Uij 1.0 C15 0.6450(3) 0.2039(6) 0.0619(2) 0.027(2) Uij 1.0 C16 0.4070(3) 0.4195(5) 0.0900(2) 0.025(2) Uij 1.0 C17 0.3453(4) 0.4361(7) 0.1264(2) 0.037(3) Uij 1.0 C18 0.2542(3) 0.5292(7) 0.1069(2) 0.038(3) Uij 1.0 C19 0.2582(3) 0.5688(6) 0.0591(2) 0.031(2) Uij 1.0 C20 0.3515(3) 0.5008(6) 0.0488(2) 0.029(2) Uij 1.0 C21A 0.4808(7) 0.858(2) 0.0955(4) 0.066(2) Uij 0.631(9) C22A 0.3825(6) 0.930(1) 0.0968(4) 0.080(3) Uij 0.631 C23A 0.5163(5) 0.776(2) 0.1397(4) 0.057(2) Uij 0.631 C24A 0.3573(4) 0.891(1) 0.1418(4) 0.077(3) Uij 0.631 C25A 0.4401(6) 0.796(1) 0.1683(3) 0.075(3) Uij 0.631 C21B 0.507(1) 0.835(2) 0.0876(7) 0.054(3) Uij 0.369 C22B 0.415(1) 0.923(2) 0.0686(6) 0.075(4) Uij 0.369 C23B 0.508(1) 0.806(3) 0.1366(7) 0.065(2) Uij 0.369 C24B 0.358(1) 0.947(2) 0.1059(8) 0.081(3) Uij 0.369 C25B 0.416(1) 0.875(3) 0.1478(6) 0.086(3) Uij 0.369 Cl1 0.88399(8) 0.22769(14) 0.04619(4) 0.0292(6) Uij 1.0 Cl2 0.7254(9) 0.4678(4) 0.2468(5) 0.094(8) Uij 0.5 Cl3 0.2230(5) -0.0713(4) 0.2543(2) 0.077(4) Uij 0.5 O1 0.113(1) -0.391(2) 0.2282(6) 0.078(4) Uiso 0.398(18) O2 0.250 0.321(1) 0.2500 0.124(8) Uij 1.000 O3 0.125(1) -0.383(2) 0.2116(6) 0.078(4) Uiso 0.390(13) C26 0.083(1) -0.444(2) 0.2509(5) 0.064(6) Uiso 0.390 C27 -0.010(2) -0.475(5) 0.2677(8) 0.163(15) Uiso 0.390 H1a 0.7927 -0.4248 0.1669 0.052 Uiso 1.0 H1b 0.8901 -0.3603 0.1486 0.052 Uiso 1.0 H2a 0.7899 -0.4578 0.0829 0.050 Uiso 1.0 H2b 0.6916 -0.3787 0.0972 0.050 Uiso 1.0 H3a 0.8729 -0.1500 0.0011 0.059 Uiso 1.0 H3b 0.8372 -0.3410 0.0059 0.059 Uiso 1.0 H4a 1.0075 -0.3508 0.0265 0.065 Uiso 1.0 H4b 0.9677 -0.3638 0.0744 0.065 Uiso 1.0 H5a 1.1115 -0.1701 0.0715 0.052 Uiso 1.0 H5b 1.0286 -0.0425 0.0458 0.052 Uiso 1.0 H6a 1.1411 0.1265 0.1135 0.050 Uiso 1.0 H6b 1.1490 0.0861 0.1673 0.050 Uiso 1.0 H7a 1.0394 0.3449 0.1157 0.052 Uiso 1.0 H7b 1.0963 0.3517 0.1682 0.052 Uiso 1.0 H8a 0.9947 0.2685 0.2457 0.059 Uiso 1.0 H8b 1.0374 0.1063 0.2231 0.059 Uiso 1.0 H9a 0.8375 0.1126 0.2400 0.052 Uiso 1.0 H9b 0.9274 0.0463 0.2784 0.052 Uiso 1.0 H10a 0.9538 -0.1658 0.2187 0.049 Uiso 1.0 H10b 0.8644 -0.1991 0.2463 0.049 Uiso 1.0 H11 0.7067 0.2189 0.1737 0.034 Uiso 1.0 H12 0.5480 0.3497 0.1677 0.034 Uiso 1.0 H14 0.5102 0.2975 0.0250 0.031 Uiso 1.0 H15 0.6709 0.1691 0.0344 0.033 Uiso 1.0 H17 0.3624 0.3927 0.1580 0.046 Uiso 1.0 H18 0.2000 0.5594 0.1232 0.046 Uiso 1.0 H19 0.2073 0.6302 0.0375 0.036 Uiso 1.0 H20 0.3734 0.5085 0.0189 0.035 Uiso 1.0 H21A 0.5166 0.8646 0.0695 0.078 Uiso 0.631 H22A 0.3407 0.9923 0.0718 0.095 Uiso 0.631 H23A 0.5803 0.7170 0.1487 0.067 Uiso 0.631 H24A 0.2956 0.9237 0.1524 0.091 Uiso 0.631 H25A 0.4437 0.7536 0.1998 0.089 Uiso 0.631 H21B 0.5596 0.8021 0.0705 0.064 Uiso 0.369 H22B 0.3938 0.9587 0.0365 0.089 Uiso 0.369 H23B 0.5614 0.7491 0.1581 0.076 Uiso 0.369 H24B 0.2931 1.0025 0.1031 0.097 Uiso 0.369 H25B 0.3967 0.8730 0.1783 0.102 Uiso 0.369 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 Ru1 0.0172(1) 0.0133(1) 0.0319(2) 0.0033(1) 0.0087(1) 0.0028(2) Fe2 0.0147(3) 0.0272(4) 0.0714(6) 0.0012(3) 0.0014(3) -0.0241(4) S1 0.0278(5) 0.0195(5) 0.0352(7) 0.0065(4) 0.0133(5) 0.0052(5) S2 0.0331(6) 0.0221(5) 0.0398(7) -0.0070(5) 0.0160(5) -0.0070(5) S3 0.0270(6) 0.0358(7) 0.0461(8) 0.0157(5) 0.0179(5) 0.0181(6) S4 0.0273(6) 0.0267(6) 0.0506(8) -0.0043(5) 0.0076(6) -0.0079(6) N1 0.021(2) 0.016(2) 0.033(2) 0.003(1) 0.010(2) 0.004(2) C1 0.056(3) 0.019(2) 0.054(3) 0.007(2) 0.031(3) 0.007(2) C2 0.046(3) 0.015(2) 0.065(4) -0.009(2) 0.032(3) -0.006(2) C3 0.061(4) 0.034(3) 0.053(4) -0.021(3) 0.037(3) -0.019(3) C4 0.050(3) 0.030(3) 0.082(5) -0.002(2) 0.043(3) -0.013(3) C5 0.042(3) 0.031(3) 0.058(4) 0.009(2) 0.028(3) 0.003(3) C6 0.025(2) 0.058(4) 0.042(3) -0.004(2) 0.005(2) -0.002(3) C7 0.033(3) 0.041(3) 0.056(4) -0.012(2) 0.006(3) -0.002(3) C8 0.037(3) 0.074(4) 0.038(3) -0.011(3) 0.010(2) -0.020(3) C9 0.035(3) 0.053(3) 0.042(3) 0.000(3) 0.008(2) -0.008(3) C10 0.037(3) 0.047(3) 0.038(3) 0.016(2) 0.006(2) 0.009(3) C11 0.026(2) 0.025(2) 0.034(3) 0.007(2) 0.008(2) 0.005(2) C12 0.026(2) 0.024(2) 0.035(3) 0.007(2) 0.012(2) 0.001(2) C13 0.018(2) 0.016(2) 0.037(3) -0.001(2) 0.008(2) 0.001(2) C14 0.021(2) 0.024(2) 0.033(3) 0.003(2) 0.006(2) 0.002(2) C15 0.024(2) 0.026(2) 0.032(3) 0.003(2) 0.011(2) 0.002(2) C16 0.016(2) 0.019(2) 0.042(3) -0.002(2) 0.008(2) -0.001(2) C17 0.028(2) 0.043(3) 0.044(3) 0.010(2) 0.013(2) 0.009(3) C18 0.015(2) 0.047(3) 0.054(3) 0.004(2) 0.008(2) -0.003(3) C19 0.018(2) 0.027(2) 0.045(3) 0.002(2) -0.003(2) -0.008(2) C20 0.029(2) 0.027(2) 0.032(3) 0.006(2) 0.006(2) -0.002(2) C21B 0.022(2) 0.013(3) 0.124(2) -0.010(2) 0.004(2) -0.004(2) C22B 0.020(3) 0.024(3) 0.178(4) -0.007(2) 0.013(2) 0.020(3) C23B 0.025(1) 0.059(2) 0.107(2) -0.006(1) 0.003(1) -0.050(2) C24B 0.028(2) 0.024(1) 0.191(5) -0.008(1) 0.016(2) -0.025(2) C25B 0.032(1) 0.079(3) 0.144(3) 0.003(1) 0.006(2) -0.072(2) C21A 0.027(2) 0.030(2) 0.137(3) -0.003(2) 0.007(1) -0.012(2) C22A 0.028(2) 0.030(2) 0.181(4) -0.004(1) 0.015(2) -0.013(2) C23A 0.018(1) 0.059(2) 0.091(2) -0.010(1) 0.001(1) -0.050(2) C24A 0.033(2) 0.047(2) 0.149(5) 0.001(2) 0.007(2) -0.066(3) C25A 0.020(2) 0.106(4) 0.095(3) 0.005(2) -0.003(2) -0.083(2) Cl1 0.0268(5) 0.0233(5) 0.0403(7) 0.0044(4) 0.0136(5) 0.0100(5) Cl2 0.216(12) 0.038(1) 0.042(4) -0.056(4) 0.060(7) -0.020(3) Cl3 0.125(6) 0.051(2) 0.048(3) 0.032(2) 0.002(3) 0.009(2) O2 0.097(6) 0.126(8) 0.121(8) 0.000 -0.056(6) 0.000 #========================================== # 10. MOLECULAR GEOMETRY #2_655 1.500000 -1 0 0 0.000000 0 1 0 0.500000 0 0 -1 #2_555 0.500000 -1 0 0 0.000000 0 1 0 0.500000 0 0 -1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.131(3) . . yes Ru1 S1 2.276(1) . . yes Ru1 S2 2.339(1) . . yes Ru1 S3 2.305(1) . . yes Ru1 S4 2.336(1) . . yes Ru1 Cl1 2.448(1) . . yes Fe2 C16 2.036(4) . . yes Fe2 C17 2.025(5) . . yes Fe2 C18 2.023(5) . . yes Fe2 C19 2.033(4) . . yes Fe2 C20 2.037(5) . . yes Fe2 C21A 1.971(12) . . yes Fe2 C22A 1.964(9) . . yes Fe2 C23A 2.054(10) . . yes Fe2 C24A 2.042(7) . . yes Fe2 C25A 2.096(8) . . yes Fe2 C21B 2.186(16) . . no Fe2 C22B 2.228(13) . . no Fe2 C23B 2.041(21) . . no Fe2 C24B 2.112(13) . . no Fe2 C25B 1.992(19) . . no S1 C1 1.811(5) . . no S1 C10 1.802(5) . . no S2 C2 1.845(5) . . no S2 C3 1.820(5) . . no S3 C5 1.783(5) . . no S3 C6 1.872(6) . . no S4 C7 1.812(5) . . no S4 C8 1.821(6) . . no N1 C15 1.342(6) . . no N1 C11 1.349(6) . . no C1 C2 1.508(8) . . no C3 C4 1.528(9) . . no C4 C5 1.506(8) . . no C6 C7 1.509(8) . . no C8 C9 1.517(8) . . no C9 C10 1.510(8) . . no C11 C12 1.376(6) . . no C12 C13 1.392(6) . . no C13 C14 1.393(6) . . no C13 C16 1.464(5) . . no C14 C15 1.383(6) . . no C16 C20 1.414(6) . . no C16 C17 1.437(6) . . no C17 C18 1.423(6) . . no C18 C19 1.408(7) . . no C19 C20 1.415(6) . . no C21A C22A 1.414(6) . . no C21A C23A 1.414(6) . . no C22A C24A 1.414(1) . . no C23A C25A 1.414(1) . . no C24A C25A 1.414(5) . . no C21B C22B 1.414(6) . . no C21B C23B 1.414(6) . . no C22B C24B 1.414(1) . . no C23B C25B 1.414(1) . . no C24B C25B 1.414(5) . . no O3 C26 1.420 . . no C26 C27 1.420 . . no C1 H1a 0.950 . . no C1 H1b 0.950 . . no C2 H2a 0.950 . . no C2 H2b 0.950 . . no C3 H3a 0.950 . . no C3 H3b 0.950 . . no C4 H4a 0.950 . . no C4 H4b 0.950 . . no C5 H5a 0.950 . . no C5 H5b 0.950 . . no C6 H6a 0.950 . . no C6 H6b 0.950 . . no C7 H7a 0.950 . . no C7 H7b 0.950 . . no C8 H8a 0.950 . . no C8 H8b 0.950 . . no C9 H9a 0.950 . . no C9 H9b 0.950 . . no C10 H10a 0.950 . . no C10 H10b 0.950 . . no C11 H11 0.950 . . no C12 H12 0.950 . . no C14 H14 0.950 . . no C15 H15 0.950 . . no C17 H17 0.950 . . no C18 H18 0.950 . . no C19 H19 0.950 . . no C20 H20 0.950 . . no C21A H21A 0.950 . . no C22A H22A 0.950 . . no C23A H23A 0.950 . . no C24A H24A 0.950 . . no C25A H25A 0.950 . . no C21B H21B 0.950 . . no C22B H22B 0.950 . . no C23B H23B 0.950 . . no C24B H24B 0.950 . . no C25B H25B 0.950 . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl2 Cl2 0.641(24) . 2_655 no Cl3 Cl3 0.792(9) . 2_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ru1 S1 87.9(1) . . . yes N1 Ru1 S2 89.3(1) . . . yes N1 Ru1 S3 176.4(1) . . . yes N1 Ru1 S4 92.8(1) . . . yes N1 Ru1 Cl1 87.6(1) . . . yes S1 Ru1 S2 84.54(4) . . . yes S1 Ru1 S3 92.87(4) . . . yes S1 Ru1 S4 95.86(5) . . . yes S1 Ru1 Cl1 173.43(4) . . . yes S2 Ru1 S3 94.30(5) . . . yes S2 Ru1 S4 177.91(7) . . . yes S2 Ru1 Cl1 90.61(5) . . . yes S3 Ru1 S4 83.63(5) . . . yes S3 Ru1 Cl1 91.91(4) . . . yes S4 Ru1 Cl1 89.15(5) . . . yes Ru1 N1 C11 121.5(3) . . . yes Ru1 N1 C15 121.7(3) . . . yes Ru1 S1 C1 102.5(2) . . . yes Ru1 S1 C10 112.9(2) . . . yes Ru1 S2 C2 105.1(2) . . . yes Ru1 S2 C3 110.2(2) . . . yes Ru1 S3 C5 109.7(2) . . . yes Ru1 S3 C6 105.6(2) . . . yes Ru1 S4 C7 101.1(2) . . . yes Ru1 S4 C8 112.7(2) . . . yes C16 Fe2 C17 41.4(2) . . . yes C16 Fe2 C20 40.6(2) . . . yes C17 Fe2 C18 41.2(2) . . . yes C18 Fe2 C19 40.6(2) . . . yes C19 Fe2 C20 40.7(2) . . . yes C21A Fe2 C22A 42.1(2) . . . yes C21A Fe2 C23A 41.1(3) . . . yes C22A Fe2 C24A 41.3(1) . . . yes C23A Fe2 C25A 39.8(2) . . . yes C24A Fe2 C25A 39.9(2) . . . yes C21B Fe2 C22B 37.4(3) . . . yes C21B Fe2 C23B 38.9(4) . . . yes C22B Fe2 C24B 37.9(2) . . . yes C23B Fe2 C25B 41.0(4) . . . yes C24B Fe2 C25B 40.2(3) . . . yes Fe2 C21A C22A 68.7(3) . . . yes Fe2 C21A C23A 72.6(3) . . . yes Fe2 C22A C21A 69.2(4) . . . yes Fe2 C22A C24A 72.3(3) . . . yes Fe2 C23A C21A 66.3(3) . . . yes Fe2 C23A C25A 71.7(3) . . . yes Fe2 C24A C22A 66.4(4) . . . yes Fe2 C24A C25A 72.1(3) . . . yes Fe2 C25A C23A 68.5(4) . . . yes Fe2 C25A C24A 68.0(3) . . . yes Fe2 C21B C22B 72.9(6) . . . yes Fe2 C21B C23B 65.0(7) . . . yes Fe2 C22B C21B 69.7(6) . . . yes Fe2 C22B C24B 66.6(5) . . . yes Fe2 C23B C21B 76.1(6) . . . yes Fe2 C23B C25B 67.6(5) . . . yes Fe2 C24B C22B 75.5(5) . . . yes Fe2 C24B C25B 65.3(7) . . . yes Fe2 C25B C23B 71.4(6) . . . yes Fe2 C25B C24B 74.5(6) . . . yes C1 S1 C10 100.5(3) . . . no C2 S2 C3 102.4(2) . . . no C5 S3 C6 100.3(2) . . . no C7 S4 C8 98.9(3) . . . no C11 N1 C15 116.8(4) . . . no S1 C1 C2 109.6(3) . . . no S2 C2 C1 113.7(3) . . . no S2 C3 C4 117.6(4) . . . no C3 C4 C5 114.8(4) . . . no S3 C5 C4 109.3(4) . . . no S3 C6 C7 113.9(3) . . . no S4 C7 C6 113.4(4) . . . no S4 C8 C9 115.7(4) . . . no C8 C9 C10 115.2(5) . . . no S1 C10 C9 111.0(4) . . . no N1 C11 C12 123.3(4) . . . no C11 C12 C13 120.3(4) . . . no C12 C13 C14 116.2(4) . . . no C12 C13 C16 122.4(4) . . . no C14 C13 C16 121.4(4) . . . no C13 C14 C15 120.6(4) . . . no N1 C15 C14 122.8(4) . . . no C17 C16 C20 106.7(4) . . . no C13 C16 C20 127.2(4) . . . no C13 C16 C17 126.1(4) . . . no C16 C17 C18 108.0(4) . . . no C17 C18 C19 108.2(4) . . . no C18 C19 C20 107.9(4) . . . no C16 C20 C19 109.2(4) . . . no C22A C21A C23A 108.00(9) . . . no C21A C22A C24A 108.00(2) . . . no C21A C23A C25A 108.00(2) . . . no C22A C24A C25A 108.00(6) . . . no C23A C25A C24A 108.00(6) . . . no C22B C21B C23B 108.00(9) . . . no C21B C22B C24B 108.00(2) . . . no C21B C23B C25B 108.00(2) . . . no C22B C24B C25B 108.00(6) . . . no C23B C25B C24B 108.00(6) . . . no O3 C26 C27 143.90(0) . . . no H1a C1 H1b 109.5 . . . no C2 C1 H1a 109.4 . . . no S1 C1 H1a 109.4 . . . no C2 C1 H1b 109.4 . . . no S1 C1 H1b 109.4 . . . no H2a C2 H2b 109.5 . . . no C1 C2 H2a 108.4 . . . no S2 C2 H2a 108.4 . . . no C1 C2 H2b 108.4 . . . no S2 C2 H2b 108.4 . . . no H3a C3 H3b 109.5 . . . no C4 C3 H3a 107.4 . . . no S2 C3 H3a 107.4 . . . no C4 C3 H3b 107.4 . . . no S2 C3 H3b 107.4 . . . no H4a C4 H4b 109.5 . . . no C5 C4 H4a 108.1 . . . no C3 C4 H4a 108.1 . . . no C5 C4 H4b 108.1 . . . no C3 C4 H4b 108.1 . . . no H5a C5 H5b 109.5 . . . no C4 C5 H5a 109.5 . . . no S3 C5 H5a 109.5 . . . no C4 C5 H5b 109.5 . . . no S3 C5 H5b 109.5 . . . no H6a C6 H6b 109.5 . . . no C7 C6 H6a 108.4 . . . no S3 C6 H6a 108.4 . . . no C7 C6 H6b 108.4 . . . no S3 C6 H6b 108.4 . . . no H7a C7 H7b 109.5 . . . no C6 C7 H7a 108.5 . . . no S4 C7 H7a 108.5 . . . no C6 C7 H7b 108.5 . . . no S4 C7 H7b 108.5 . . . no H8a C8 H8b 109.5 . . . no C9 C8 H8a 107.9 . . . no S4 C8 H8a 107.9 . . . no C9 C8 H8b 107.9 . . . no S4 C8 H8b 107.9 . . . no H9a C9 H9b 109.5 . . . no C10 C9 H9a 108.0 . . . no C8 C9 H9a 108.0 . . . no C10 C9 H9b 108.0 . . . no C8 C9 H9b 108.0 . . . no H10a C10 H10b 109.5 . . . no C9 C10 H10a 109.1 . . . no S1 C10 H10a 109.1 . . . no C9 C10 H10b 109.1 . . . no S1 C10 H10b 109.1 . . . no N1 C11 H11 118.3 . . . no C12 C11 H11 118.3 . . . no C11 C12 H12 119.9 . . . no C13 C12 H12 119.9 . . . no C15 C14 H14 119.7 . . . no C13 C14 H14 119.7 . . . no N1 C15 H15 118.6 . . . no C14 C15 H15 118.6 . . . no C18 C17 H17 126.0 . . . no C16 C17 H17 126.0 . . . no C19 C18 H18 125.9 . . . no C17 C18 H18 125.9 . . . no C18 C19 H19 126.0 . . . no C20 C19 H19 126.0 . . . no C16 C20 H20 125.4 . . . no C19 C20 H20 125.4 . . . no C22A C21A H21A 126.0 . . . no C23A C21A H21A 126.0 . . . no C21A C22A H22A 126.0 . . . no C24A C22A H22A 126.0 . . . no C21A C23A H23A 126.0 . . . no C25A C23A H23A 126.0 . . . no C22A C24A H24A 126.0 . . . no C25A C24A H24A 126.0 . . . no C23A C25A H25A 126.0 . . . no C24A C25A H25A 126.0 . . . no C22B C21B H21B 126.0 . . . no C23B C21B H21B 126.0 . . . no C21B C22B H22B 126.0 . . . no C24B C22B H22B 126.0 . . . no C21B C23B H23B 126.0 . . . no C25B C23B H23B 126.0 . . . no C22B C24B H24B 126.0 . . . no C25B C24B H24B 126.0 . . . no C23B C25B H25B 126.0 . . . no C24B C25B H25B 126.0 . . . no Fe2 C17 H17 126.5 . . . no Fe2 C18 H18 126.1 . . . no Fe2 C19 H19 126.5 . . . no Fe2 C20 H20 127.0 . . . no Fe2 C21B H21B 127.6 . . . no Fe2 C22B H22B 129.2 . . . no Fe2 C23B H23B 121.9 . . . no Fe2 C24B H24B 124.6 . . . no Fe2 C25B H25B 120.0 . . . no Fe2 C21A H21A 124.3 . . . no Fe2 C22A H22A 124.0 . . . no Fe2 C23A H23A 127.5 . . . no Fe2 C24A H24A 127.0 . . . no Fe2 C25A H25A 129.1 . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 C13 C16 C17 -19.5(7) . . . . yes C14 C13 C16 C20 -21.0(7) . . . . yes S4 Ru1 N1 C11 -46.5(3) . . . . yes S1 Ru1 N1 C11 49.3(3) . . . . yes S2 Ru1 N1 C15 -47.5(3) . . . . yes Cl1 Ru1 N1 C15 43.1(3) . . . . yes