# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_Cambridge 1500 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Ramesh Rengan' _publ_contact_author_email 'ramesh bdu@yahoo.com' _publ_section_title ; Synthesis, structural characterization, luminescence, electrochemical behaviour and DFT investigation of ruthenium(II) carbonyl complexes containing benzhydrazone ligands ; _publ_author_name R.Rengan # Attachment '- Complex 1 - CCDC 816486 - cif.cif' data_rrm844new _database_code_depnum_ccdc_archive 'CCDC 816486' #TrackingRef '- Complex 1 - CCDC 816486 - cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H39 As2 Cl1 N2 O2 Ru1 S1' _chemical_formula_weight 1006.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.860(5) _cell_length_b 11.836(5) _cell_length_c 23.186(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 109.358(5) _cell_angle_gamma 90.000(5) _cell_volume 4365(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.531 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 506 _exptl_absorpt_coefficient_mu 2.014 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39499 _diffrn_reflns_av_R_equivalents 0.1151 _diffrn_reflns_av_sigmaI/netI 0.0505 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 19.15 _reflns_number_total 3588 _reflns_number_gt 2552 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+15.5546P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3588 _refine_ls_number_parameters 659 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_ref 0.0866 _refine_ls_wR_factor_gt 0.0649 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 1.526 _refine_ls_shift/su_mean 0.005 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 Ru1 Ru 0.74842(4) 0.10814(6) 0.16277(3) 0.0387(3) Uani 1 1 d . . . As2 As 0.71189(5) 0.12781(8) 0.25719(4) 0.0434(3) Uani 1 1 d . . . As1 As 0.78715(5) 0.09824(8) 0.06940(4) 0.0448(3) Uani 1 1 d . . . Cl1 Cl 0.66178(16) -0.0566(2) 0.13392(12) 0.0708(8) Uani 1 1 d . . . S1 S 0.50194(16) 0.4084(2) 0.06711(13) 0.0773(9) Uani 1 1 d . . . O2 O 0.9000(5) -0.0090(7) 0.2293(4) 0.069(3) Uani 1 1 d . . . N2 N 0.6680(5) 0.3328(7) 0.1302(3) 0.043(2) Uani 1 1 d . . . O1 O 0.8029(4) 0.2670(5) 0.1803(3) 0.0456(16) Uani 1 1 d . . . C29 C 0.9870(10) 0.3768(12) 0.0712(11) 0.096(5) Uani 1 1 d . . . C6 C 0.7482(7) 0.3446(9) 0.1621(4) 0.044(3) Uani 1 1 d . . . C31 C 0.7672(7) 0.2598(9) 0.3038(4) 0.049(3) Uani 1 1 d . . . C26 C 0.8694(6) 0.2108(8) 0.0674(6) 0.048(3) Uani 1 1 d . . . C5 C 0.5778(8) 0.1945(11) 0.0843(5) 0.052(3) Uani 1 1 d . . . C19 C 0.8410(6) -0.0419(9) 0.0561(5) 0.049(3) Uani 1 1 d . . . N1 N 0.6508(5) 0.2168(8) 0.1191(3) 0.047(2) Uani 1 1 d . . . C4 C 0.5065(7) 0.2667(8) 0.0536(5) 0.053(3) Uani 1 1 d . . . C43 C 0.7458(5) 0.0074(9) 0.3169(5) 0.047(3) Uani 1 1 d . . . C37 C 0.5948(6) 0.1446(9) 0.2492(4) 0.044(2) Uani 1 1 d . . . C8 C 0.7244(8) 0.5549(10) 0.1680(5) 0.052(3) Uani 1 1 d . . . C24 C 0.8318(7) -0.1424(12) 0.0835(5) 0.063(3) Uani 1 1 d . . . C44 C 0.7550(6) -0.1007(10) 0.2988(6) 0.053(3) Uani 1 1 d . . . C13 C 0.6962(6) 0.1200(11) -0.0053(4) 0.048(3) Uani 1 1 d . . . C32 C 0.8539(8) 0.2649(11) 0.3187(5) 0.064(3) Uani 1 1 d . . . C36 C 0.7262(7) 0.3477(11) 0.3191(4) 0.066(3) Uani 1 1 d . . . H36 H 0.6684 0.3446 0.3108 0.080 Uiso 1 1 calc R . . C42 C 0.5564(9) 0.0657(11) 0.2745(6) 0.068(4) Uani 1 1 d . . . C48 C 0.7525(7) 0.0268(13) 0.3763(6) 0.067(3) Uani 1 1 d . . . C9 C 0.7542(9) 0.6608(9) 0.1856(5) 0.067(3) Uani 1 1 d . . . H9 H 0.7169 0.7211 0.1792 0.080 Uiso 1 1 calc R . . C34 C 0.8567(10) 0.4484(16) 0.3608(6) 0.089(5) Uani 1 1 d . . . C1 C 0.4028(8) 0.4183(14) 0.0153(7) 0.092(5) Uani 1 1 d . . . C7 C 0.7794(8) 0.4650(8) 0.1783(4) 0.043(2) Uani 1 1 d . . . C20 C 0.8892(7) -0.0422(13) 0.0185(5) 0.058(3) Uani 1 1 d . . . C45 C 0.7728(6) -0.1889(11) 0.3408(7) 0.063(3) Uani 1 1 d . . . C21 C 0.9280(7) -0.1376(14) 0.0086(5) 0.066(3) Uani 1 1 d . . . C41 C 0.4722(10) 0.0755(12) 0.2678(6) 0.080(4) Uani 1 1 d . . . C39 C 0.4609(9) 0.2388(12) 0.2089(6) 0.068(4) Uani 1 1 d . . . C25 C 0.8659(8) 0.2721(12) 0.0167(7) 0.077(4) Uani 1 1 d . . . C40 C 0.4242(8) 0.1607(14) 0.2359(6) 0.075(3) Uani 1 1 d . . . C18 C 0.6601(8) 0.2250(13) -0.0215(6) 0.067(3) Uani 1 1 d . . . C3 C 0.4326(8) 0.2339(13) 0.0107(6) 0.072(4) Uani 1 1 d . . . C22 C 0.9168(7) -0.2351(14) 0.0356(6) 0.063(3) Uani 1 1 d . . . C27 C 0.9347(8) 0.2342(12) 0.1198(6) 0.073(4) Uani 1 1 d . . . C23 C 0.8698(8) -0.2390(11) 0.0732(6) 0.065(3) Uani 1 1 d . . . C10 C 0.8363(9) 0.6789(12) 0.2118(5) 0.071(4) Uani 1 1 d . . . C11 C 0.8927(8) 0.5916(12) 0.2219(5) 0.070(3) Uani 1 1 d . . . C38 C 0.5457(9) 0.2302(10) 0.2167(5) 0.060(3) Uani 1 1 d . . . C15 C 0.5902(9) 0.0429(16) -0.0939(6) 0.085(4) Uani 1 1 d . . . C35 C 0.7726(10) 0.4444(9) 0.3478(5) 0.081(4) Uani 1 1 d . . . H35 H 0.7448 0.5054 0.3577 0.097 Uiso 1 1 calc R . . C12 C 0.8627(8) 0.4849(11) 0.2047(5) 0.064(3) Uani 1 1 d . . . C14 C 0.6603(7) 0.0283(12) -0.0418(5) 0.065(3) Uani 1 1 d . . . C17 C 0.5902(9) 0.2399(15) -0.0730(7) 0.079(4) Uani 1 1 d . . . C46 C 0.7769(7) -0.1680(16) 0.3990(7) 0.078(4) Uani 1 1 d . . . C28 C 0.9940(9) 0.3124(16) 0.1219(8) 0.091(5) Uani 1 1 d . . . C16 C 0.5564(7) 0.1470(18) -0.1087(5) 0.087(4) Uani 1 1 d . . . H16 H 0.5096 0.1561 -0.1436 0.104 Uiso 1 1 calc R . . C33 C 0.8982(9) 0.3600(14) 0.3462(5) 0.077(4) Uani 1 1 d . . . C2 C 0.3745(7) 0.3191(14) -0.0122(5) 0.086(4) Uani 1 1 d . . . H2 H 0.3227 0.3091 -0.0426 0.103 Uiso 1 1 calc R . . C47 C 0.7685(8) -0.0622(17) 0.4181(7) 0.081(4) Uani 1 1 d . . . C49 C 0.8513(6) 0.0301(9) 0.2090(5) 0.035(3) Uani 1 1 d . . . C30 C 0.9237(11) 0.3551(14) 0.0185(10) 0.098(5) Uani 1 1 d . . . H8 H 0.678(4) 0.545(6) 0.148(3) 0.00(2) Uiso 1 1 d . . . H20 H 0.899(4) 0.015(6) 0.000(3) 0.01(3) Uiso 1 1 d . . . H23 H 0.866(5) -0.305(8) 0.093(3) 0.04(3) Uiso 1 1 d . . . H45 H 0.779(4) -0.258(6) 0.319(3) 0.03(2) Uiso 1 1 d . . . H12 H 0.907(5) 0.429(8) 0.213(4) 0.07(4) Uiso 1 1 d . . . H22 H 0.953(5) -0.294(8) 0.034(4) 0.06(4) Uiso 1 1 d . . . H11 H 0.955(6) 0.600(8) 0.245(4) 0.09(3) Uiso 1 1 d . . . H21 H 0.962(5) -0.140(8) -0.019(4) 0.06(3) Uiso 1 1 d . . . H24 H 0.811(4) -0.139(6) 0.113(3) 0.02(2) Uiso 1 1 d . . . H29 H 1.026(5) 0.437(8) 0.077(4) 0.06(3) Uiso 1 1 d . . . H14 H 0.695(4) -0.052(7) -0.032(3) 0.05(3) Uiso 1 1 d . . . H33 H 0.968(6) 0.353(8) 0.354(4) 0.09(3) Uiso 1 1 d . . . H5 H 0.561(4) 0.128(6) 0.076(3) 0.01(2) Uiso 1 1 d . . . H38 H 0.562(4) 0.276(6) 0.197(3) 0.00(2) Uiso 1 1 d . . . H25 H 0.825(5) 0.262(7) -0.016(3) 0.04(3) Uiso 1 1 d . . . H47 H 0.781(6) -0.042(10) 0.458(5) 0.09(4) Uiso 1 1 d . . . H39 H 0.428(5) 0.295(8) 0.187(4) 0.05(3) Uiso 1 1 d . . . H3 H 0.428(4) 0.161(6) -0.003(3) 0.00(2) Uiso 1 1 d . . . H44 H 0.754(3) -0.113(6) 0.259(3) 0.01(2) Uiso 1 1 d . . . H10 H 0.867(4) 0.741(6) 0.226(3) 0.02(2) Uiso 1 1 d . . . H41 H 0.451(4) 0.035(7) 0.289(3) 0.03(3) Uiso 1 1 d . . . H48 H 0.757(4) 0.096(7) 0.396(3) 0.04(3) Uiso 1 1 d . . . H15 H 0.563(6) -0.023(9) -0.115(4) 0.08(4) Uiso 1 1 d . . . H28 H 1.036(6) 0.318(9) 0.157(4) 0.08(4) Uiso 1 1 d . . . H32 H 0.884(5) 0.204(7) 0.306(3) 0.05(3) Uiso 1 1 d . . . H34 H 0.895(6) 0.502(9) 0.381(4) 0.09(4) Uiso 1 1 d . . . H17 H 0.565(5) 0.311(8) -0.081(4) 0.04(3) Uiso 1 1 d . . . H1 H 0.376(6) 0.485(9) 0.010(4) 0.09(4) Uiso 1 1 d . . . H18 H 0.686(5) 0.285(8) 0.005(4) 0.07(4) Uiso 1 1 d . . . H42 H 0.586(4) 0.012(6) 0.297(3) 0.02(3) Uiso 1 1 d . . . H40 H 0.361(7) 0.174(10) 0.236(5) 0.14(5) Uiso 1 1 d . . . H27 H 0.941(6) 0.186(9) 0.158(5) 0.11(4) Uiso 1 1 d . . . H30 H 0.919(7) 0.387(10) -0.014(5) 0.09(5) Uiso 1 1 d . . . H46 H 0.788(5) -0.232(9) 0.426(4) 0.08(4) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0478(5) 0.0283(5) 0.0394(5) 0.0001(4) 0.0137(4) 0.0003(4) As2 0.0537(6) 0.0349(7) 0.0429(6) 0.0011(5) 0.0177(5) 0.0034(5) As1 0.0541(6) 0.0381(7) 0.0427(6) 0.0005(5) 0.0170(5) -0.0019(5) Cl1 0.0767(18) 0.058(2) 0.0766(19) 0.0031(16) 0.0239(15) 0.0057(15) S1 0.0688(19) 0.055(2) 0.095(2) 0.0092(18) 0.0096(16) 0.0099(16) O2 0.063(6) 0.070(7) 0.075(6) -0.004(5) 0.025(5) -0.012(5) N2 0.060(6) 0.019(6) 0.054(5) 0.000(4) 0.023(5) 0.002(5) O1 0.052(4) 0.030(4) 0.052(4) 0.000(3) 0.014(3) 0.007(4) C29 0.075(12) 0.055(10) 0.165(19) -0.021(12) 0.051(13) -0.025(10) C6 0.038(7) 0.062(10) 0.034(6) 0.006(6) 0.013(5) 0.007(7) C31 0.060(8) 0.050(8) 0.036(6) 0.002(6) 0.013(6) 0.005(6) C26 0.049(7) 0.035(7) 0.070(8) 0.011(7) 0.033(7) -0.005(5) C5 0.072(10) 0.030(8) 0.061(8) -0.004(7) 0.034(7) -0.002(8) C19 0.052(6) 0.054(9) 0.046(6) -0.006(6) 0.022(6) 0.002(6) N1 0.032(5) 0.066(8) 0.037(5) 0.004(5) 0.006(4) -0.002(5) C4 0.063(7) 0.042(8) 0.053(7) -0.003(6) 0.018(6) 0.003(7) C43 0.056(6) 0.041(9) 0.040(8) -0.001(6) 0.009(5) 0.004(5) C37 0.080(7) 0.020(6) 0.037(6) 0.005(5) 0.027(6) -0.006(7) C8 0.044(9) 0.040(10) 0.056(7) 0.001(7) -0.002(6) 0.004(9) C24 0.101(9) 0.057(10) 0.049(7) 0.001(8) 0.048(7) -0.006(8) C44 0.071(7) 0.045(10) 0.046(8) 0.002(9) 0.021(6) -0.001(6) C13 0.054(6) 0.048(8) 0.045(6) -0.001(7) 0.021(5) -0.007(7) C32 0.061(9) 0.060(9) 0.058(8) -0.019(7) 0.005(6) 0.010(8) C36 0.087(8) 0.061(9) 0.061(7) -0.002(7) 0.038(7) 0.001(8) C42 0.065(10) 0.047(9) 0.086(9) 0.017(8) 0.018(8) 0.022(8) C48 0.088(9) 0.053(10) 0.055(10) 0.000(10) 0.015(7) 0.003(7) C9 0.104(11) 0.016(8) 0.090(9) 0.000(7) 0.045(8) 0.011(7) C34 0.082(12) 0.114(15) 0.069(9) -0.014(9) 0.023(9) -0.054(12) C1 0.060(9) 0.069(11) 0.136(13) 0.034(10) 0.017(8) 0.032(9) C7 0.067(9) 0.016(8) 0.045(6) -0.001(6) 0.019(6) -0.007(7) C20 0.072(9) 0.054(11) 0.051(8) 0.007(8) 0.024(7) -0.006(8) C45 0.070(8) 0.042(10) 0.073(10) 0.007(10) 0.018(7) 0.004(6) C21 0.074(8) 0.064(11) 0.068(8) 0.002(9) 0.034(7) -0.001(8) C41 0.083(12) 0.066(11) 0.100(10) 0.027(9) 0.043(9) -0.007(9) C39 0.064(10) 0.058(10) 0.077(9) 0.004(8) 0.017(8) 0.029(9) C25 0.055(9) 0.074(10) 0.096(13) 0.034(10) 0.018(9) 0.001(9) C40 0.070(10) 0.072(10) 0.088(9) 0.004(8) 0.036(9) 0.009(10) C18 0.071(9) 0.080(12) 0.043(9) 0.007(8) 0.011(8) 0.011(9) C3 0.075(10) 0.061(11) 0.069(9) -0.005(9) 0.010(8) -0.006(9) C22 0.061(8) 0.076(12) 0.061(8) -0.014(8) 0.032(7) 0.016(8) C27 0.043(8) 0.106(11) 0.069(10) 0.002(9) 0.017(8) -0.024(8) C23 0.089(9) 0.030(9) 0.074(9) -0.006(8) 0.024(7) 0.009(7) C10 0.071(10) 0.061(11) 0.071(8) -0.018(8) 0.011(7) -0.038(11) C11 0.057(9) 0.046(10) 0.096(9) -0.007(8) 0.010(7) 0.002(9) C38 0.088(12) 0.039(9) 0.060(8) 0.021(7) 0.035(8) 0.002(8) C15 0.085(11) 0.089(14) 0.076(11) -0.013(10) 0.021(10) -0.026(10) C35 0.158(14) 0.031(8) 0.073(8) -0.029(7) 0.065(9) -0.014(9) C12 0.060(10) 0.044(10) 0.077(8) -0.003(7) 0.008(7) -0.001(8) C14 0.060(8) 0.077(11) 0.053(8) 0.009(8) 0.011(7) -0.003(8) C17 0.088(11) 0.084(13) 0.067(11) 0.024(10) 0.028(9) 0.026(10) C46 0.080(8) 0.084(14) 0.065(12) 0.041(12) 0.018(7) -0.006(8) C28 0.060(11) 0.125(15) 0.090(13) -0.018(12) 0.027(10) -0.028(11) C16 0.071(9) 0.132(15) 0.052(9) 0.009(11) 0.014(7) -0.010(11) C33 0.079(10) 0.087(11) 0.057(8) -0.018(8) 0.013(7) -0.001(10) C2 0.048(8) 0.098(12) 0.088(9) 0.041(10) -0.009(6) 0.001(9) C47 0.090(9) 0.094(14) 0.052(11) 0.009(12) 0.013(7) -0.003(9) C49 0.048(8) 0.024(7) 0.040(7) 0.006(5) 0.024(6) 0.008(6) C30 0.080(12) 0.082(13) 0.146(19) 0.050(13) 0.057(13) 0.002(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C49 1.944(10) . ? Ru1 N1 2.070(7) . ? Ru1 O1 2.073(6) . ? Ru1 Cl1 2.395(3) . ? Ru1 As1 2.4626(13) . ? Ru1 As2 2.4739(13) . ? As2 C37 1.930(9) . ? As2 C43 1.936(9) . ? As2 C31 1.952(10) . ? As1 C13 1.912(9) . ? As1 C26 1.935(9) . ? As1 C19 1.963(10) . ? S1 C1 1.709(13) . ? S1 C4 1.713(10) . ? O2 C49 0.924(8) . ? N2 C6 1.316(10) . ? N2 N1 1.409(10) . ? O1 C6 1.271(10) . ? C29 C30 1.35(2) . ? C29 C28 1.372(18) . ? C6 C7 1.522(13) . ? C31 C36 1.359(12) . ? C31 C32 1.387(12) . ? C26 C25 1.365(14) . ? C26 C27 1.371(13) . ? C5 N1 1.255(12) . ? C5 C4 1.454(13) . ? C19 C20 1.376(13) . ? C19 C24 1.381(14) . ? C4 C3 1.368(13) . ? C43 C48 1.365(14) . ? C43 C44 1.371(13) . ? C37 C38 1.366(13) . ? C37 C42 1.375(14) . ? C8 C9 1.362(14) . ? C8 C7 1.379(13) . ? C24 C23 1.371(15) . ? C44 C45 1.391(14) . ? C13 C18 1.380(14) . ? C13 C14 1.385(13) . ? C32 C33 1.385(15) . ? C36 C35 1.422(14) . ? C42 C41 1.381(15) . ? C48 C47 1.396(16) . ? C9 C10 1.332(13) . ? C34 C35 1.349(15) . ? C34 C33 1.362(17) . ? C1 C2 1.346(16) . ? C7 C12 1.354(12) . ? C20 C21 1.362(15) . ? C45 C46 1.350(16) . ? C21 C22 1.356(15) . ? C41 C40 1.349(16) . ? C39 C40 1.373(15) . ? C39 C38 1.383(14) . ? C25 C30 1.374(18) . ? C18 C17 1.383(15) . ? C3 C2 1.383(15) . ? C22 C23 1.358(15) . ? C27 C28 1.351(17) . ? C10 C11 1.370(15) . ? C11 C12 1.370(14) . ? C15 C16 1.353(17) . ? C15 C14 1.393(15) . ? C17 C16 1.381(17) . ? C46 C47 1.352(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C49 Ru1 N1 169.9(4) . . ? C49 Ru1 O1 93.8(4) . . ? N1 Ru1 O1 76.2(3) . . ? C49 Ru1 Cl1 96.8(3) . . ? N1 Ru1 Cl1 93.3(3) . . ? O1 Ru1 Cl1 169.40(19) . . ? C49 Ru1 As1 90.8(3) . . ? N1 Ru1 As1 89.94(19) . . ? O1 Ru1 As1 89.23(16) . . ? Cl1 Ru1 As1 91.76(7) . . ? C49 Ru1 As2 89.7(3) . . ? N1 Ru1 As2 89.07(19) . . ? O1 Ru1 As2 87.98(16) . . ? Cl1 Ru1 As2 90.92(7) . . ? As1 Ru1 As2 177.19(5) . . ? C37 As2 C43 101.2(4) . . ? C37 As2 C31 104.9(4) . . ? C43 As2 C31 102.7(4) . . ? C37 As2 Ru1 118.1(3) . . ? C43 As2 Ru1 117.5(4) . . ? C31 As2 Ru1 110.6(3) . . ? C13 As1 C26 104.5(5) . . ? C13 As1 C19 104.2(4) . . ? C26 As1 C19 101.9(4) . . ? C13 As1 Ru1 115.0(3) . . ? C26 As1 Ru1 112.9(3) . . ? C19 As1 Ru1 116.7(4) . . ? C1 S1 C4 91.8(7) . . ? C6 N2 N1 108.5(7) . . ? C6 O1 Ru1 111.4(6) . . ? C30 C29 C28 119.1(14) . . ? O1 C6 N2 127.4(9) . . ? O1 C6 C7 116.1(9) . . ? N2 C6 C7 116.5(10) . . ? C36 C31 C32 119.1(10) . . ? C36 C31 As2 124.5(9) . . ? C32 C31 As2 116.3(9) . . ? C25 C26 C27 116.7(11) . . ? C25 C26 As1 124.1(10) . . ? C27 C26 As1 119.2(10) . . ? N1 C5 C4 131.7(11) . . ? C20 C19 C24 118.0(11) . . ? C20 C19 As1 120.2(10) . . ? C24 C19 As1 121.8(9) . . ? C5 N1 N2 115.0(9) . . ? C5 N1 Ru1 129.4(8) . . ? N2 N1 Ru1 115.7(6) . . ? C3 C4 C5 126.5(11) . . ? C3 C4 S1 109.0(9) . . ? C5 C4 S1 124.5(9) . . ? C48 C43 C44 119.1(10) . . ? C48 C43 As2 120.3(10) . . ? C44 C43 As2 120.3(8) . . ? C38 C37 C42 117.0(10) . . ? C38 C37 As2 122.9(9) . . ? C42 C37 As2 120.1(9) . . ? C9 C8 C7 119.9(10) . . ? C23 C24 C19 120.5(11) . . ? C43 C44 C45 120.4(11) . . ? C18 C13 C14 118.4(10) . . ? C18 C13 As1 121.1(9) . . ? C14 C13 As1 120.3(9) . . ? C31 C32 C33 120.9(12) . . ? C31 C36 C35 119.3(10) . . ? C37 C42 C41 120.5(11) . . ? C43 C48 C47 120.4(13) . . ? C10 C9 C8 120.5(11) . . ? C35 C34 C33 120.4(14) . . ? C2 C1 S1 112.6(10) . . ? C12 C7 C8 118.8(10) . . ? C12 C7 C6 119.8(11) . . ? C8 C7 C6 121.4(10) . . ? C21 C20 C19 121.8(12) . . ? C46 C45 C44 119.4(13) . . ? C22 C21 C20 118.6(13) . . ? C40 C41 C42 122.1(13) . . ? C40 C39 C38 119.6(12) . . ? C26 C25 C30 121.7(14) . . ? C41 C40 C39 118.3(12) . . ? C13 C18 C17 121.5(13) . . ? C4 C3 C2 115.5(12) . . ? C21 C22 C23 121.7(13) . . ? C28 C27 C26 122.4(13) . . ? C22 C23 C24 119.3(13) . . ? C9 C10 C11 120.9(12) . . ? C12 C11 C10 118.5(12) . . ? C37 C38 C39 122.5(12) . . ? C16 C15 C14 119.9(13) . . ? C34 C35 C36 120.5(12) . . ? C7 C12 C11 121.3(12) . . ? C13 C14 C15 120.4(12) . . ? C16 C17 C18 118.6(13) . . ? C45 C46 C47 121.4(13) . . ? C27 C28 C29 119.9(14) . . ? C15 C16 C17 121.2(12) . . ? C34 C33 C32 119.7(13) . . ? C1 C2 C3 111.1(11) . . ? C46 C47 C48 119.3(14) . . ? O2 C49 Ru1 177.1(14) . . ? C29 C30 C25 120.1(16) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 19.15 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.402 _refine_diff_density_min -0.338 _refine_diff_density_rms 0.071 data_rmu6 _database_code_depnum_ccdc_archive 'CCDC 829046' #TrackingRef 'RRMRNP_2-2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H41 As2 Cl N2 O2 Ru S' _chemical_formula_weight 1020.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 41.1816(10) _cell_length_b 11.3351(3) _cell_length_c 40.5037(11) _cell_angle_alpha 90.00 _cell_angle_beta 108.586(3) _cell_angle_gamma 90.00 _cell_volume 17921.0(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description NEEDLE _exptl_crystal_colour brown _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.189 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1028 _exptl_absorpt_coefficient_mu 0.245 _exptl_absorpt_correction_type NONE _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 78532 _diffrn_reflns_av_R_equivalents 0.0652 _diffrn_reflns_av_sigmaI/netI 0.0442 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.04 _diffrn_reflns_theta_max 20.71 _reflns_number_total 9250 _reflns_number_gt 6265 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+141.7009P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9250 _refine_ls_number_parameters 1063 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0837 _refine_ls_R_factor_gt 0.0436 _refine_ls_wR_factor_ref 0.1159 _refine_ls_wR_factor_gt 0.0950 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_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 Ru1A Ru 0.601474(17) -0.35692(6) 0.157616(16) 0.0433(2) Uani 1 1 d . . . Ru1 Ru 0.646945(18) 0.13932(6) 0.400910(17) 0.0477(2) Uani 1 1 d . . . As1A As 0.66138(2) -0.34202(8) 0.19776(2) 0.0454(3) Uani 1 1 d . . . As2A As 0.54381(2) -0.35248(8) 0.11396(2) 0.0434(2) Uani 1 1 d . . . As1 As 0.59942(2) 0.14178(8) 0.42552(2) 0.0518(3) Uani 1 1 d . . . As2 As 0.69705(2) 0.15465(8) 0.37970(2) 0.0483(3) Uani 1 1 d . . . Cl1A Cl 0.62574(7) -0.4146(2) 0.11350(6) 0.0797(8) Uani 1 1 d . . . S1 S 0.65551(7) 0.6096(2) 0.41269(7) 0.0818(9) Uani 1 1 d . . . Cl1 Cl 0.68695(7) 0.0890(3) 0.45694(7) 0.0931(9) Uani 1 1 d . . . S1A S 0.61055(8) 0.1136(3) 0.14885(8) 0.0951(10) Uani 1 1 d . . . C50 C 0.6352(4) -0.0227(10) 0.3827(4) 0.050(3) Uani 1 1 d . . . O1 O 0.61454(14) 0.2076(6) 0.35505(14) 0.0602(17) Uani 1 1 d . . . O2 O 0.6298(3) -0.0922(9) 0.3751(3) 0.096(4) Uani 1 1 d . . . O2A O 0.5903(2) -0.5907(9) 0.1782(2) 0.094(3) Uani 1 1 d . . . O1A O 0.58149(15) -0.2830(7) 0.19437(14) 0.0686(18) Uani 1 1 d . . . N1A N 0.60448(18) -0.1735(7) 0.1500(2) 0.064(2) Uani 1 1 d . . . N2A N 0.59394(19) -0.1065(7) 0.1732(2) 0.059(2) Uani 1 1 d . . . N2 N 0.6352(2) 0.3904(7) 0.3801(2) 0.065(2) Uani 1 1 d . . . C30A C 0.5456(2) -0.2204(8) 0.0534(2) 0.052(2) Uani 1 1 d . . . H30A H 0.5512 -0.2923 0.0456 0.063 Uiso 1 1 calc R . . N1 N 0.65280(19) 0.3202(7) 0.4097(2) 0.059(2) Uani 1 1 d . . . C31 C 0.7265(2) 0.2871(9) 0.4007(2) 0.053(2) Uani 1 1 d . . . C1A C 0.68562(19) -0.2086(8) 0.1864(2) 0.048(2) Uani 1 1 d . . . C31A C 0.5306(2) -0.4807(8) 0.0808(2) 0.047(2) Uani 1 1 d . . . C1 C 0.5543(2) 0.1625(9) 0.3924(2) 0.058(3) Uani 1 1 d . . . C7A C 0.6685(2) -0.3215(8) 0.2472(2) 0.052(2) Uani 1 1 d . . . C43A C 0.5822(2) -0.1711(11) 0.1937(3) 0.066(3) Uani 1 1 d . . . C5A C 0.7066(2) -0.1145(11) 0.1442(3) 0.071(3) Uani 1 1 d . . . H5A H 0.7100 -0.1152 0.1226 0.085 Uiso 1 1 calc R . . C30 C 0.7234(2) -0.0766(9) 0.4037(2) 0.068(3) Uani 1 1 d . . . H30 H 0.7029 -0.0861 0.4085 0.082 Uiso 1 1 calc R . . C43 C 0.6171(2) 0.3200(10) 0.3542(2) 0.058(3) Uani 1 1 d . . . C25A C 0.53799(19) -0.2155(7) 0.0843(2) 0.042(2) Uani 1 1 d . . . C29A C 0.5449(2) -0.1188(10) 0.0340(2) 0.066(3) Uani 1 1 d . . . H29A H 0.5495 -0.1231 0.0129 0.079 Uiso 1 1 calc R . . C13 C 0.5923(3) 0.0017(8) 0.4508(2) 0.050(2) Uani 1 1 d . . . C27A C 0.5314(2) -0.0042(8) 0.0769(3) 0.064(3) Uani 1 1 d . . . H27A H 0.5272 0.0687 0.0853 0.077 Uiso 1 1 calc R . . C45A C 0.6184(2) 0.0052(8) 0.1231(3) 0.060(3) Uani 1 1 d . . . C26A C 0.5316(2) -0.1049(9) 0.0956(2) 0.056(3) Uani 1 1 d . . . H26A H 0.5273 -0.0990 0.1167 0.067 Uiso 1 1 calc R . . C36 C 0.7188(2) 0.4006(10) 0.3880(3) 0.064(3) Uani 1 1 d . . . H36 H 0.7005 0.4141 0.3678 0.077 Uiso 1 1 calc R . . C6A C 0.6914(2) -0.2108(8) 0.1542(2) 0.059(3) Uani 1 1 d . . . H6A H 0.6850 -0.2762 0.1397 0.071 Uiso 1 1 calc R . . C24 C 0.7081(2) 0.2448(8) 0.3168(2) 0.063(3) Uani 1 1 d . . . H24 H 0.7273 0.2812 0.3320 0.076 Uiso 1 1 calc R . . C19 C 0.6870(2) 0.1793(8) 0.3301(2) 0.052(2) Uani 1 1 d . . . C45 C 0.6743(2) 0.4996(8) 0.4425(3) 0.060(3) Uani 1 1 d . . . C13A C 0.6930(2) -0.4683(8) 0.1976(2) 0.050(2) Uani 1 1 d . . . C14A C 0.7274(3) -0.4475(9) 0.2061(2) 0.063(3) Uani 1 1 d . . . H14A H 0.7358 -0.3716 0.2123 0.076 Uiso 1 1 calc R . . C16A C 0.7382(3) -0.6504(11) 0.1975(3) 0.080(3) Uani 1 1 d . . . H16A H 0.7533 -0.7116 0.1978 0.096 Uiso 1 1 calc R . . C14 C 0.5608(3) -0.0204(9) 0.4538(2) 0.062(3) Uani 1 1 d . . . H14 H 0.5427 0.0312 0.4441 0.074 Uiso 1 1 calc R . . C18A C 0.6812(2) -0.5801(9) 0.1884(2) 0.063(3) Uani 1 1 d . . . H18A H 0.6578 -0.5952 0.1819 0.076 Uiso 1 1 calc R . . C8A C 0.6548(3) -0.2259(9) 0.2592(3) 0.075(3) Uani 1 1 d . . . H8A H 0.6424 -0.1699 0.2434 0.090 Uiso 1 1 calc R . . C23 C 0.7013(3) 0.2575(9) 0.2813(3) 0.074(3) Uani 1 1 d . . . H23 H 0.7158 0.3012 0.2724 0.089 Uiso 1 1 calc R . . C25 C 0.7296(2) 0.0257(8) 0.3892(2) 0.051(2) Uani 1 1 d . . . C35 C 0.7388(3) 0.4953(9) 0.4058(3) 0.078(3) Uani 1 1 d . . . H35 H 0.7337 0.5713 0.3970 0.093 Uiso 1 1 calc R . . C16 C 0.5812(3) -0.1965(10) 0.4853(3) 0.076(3) Uani 1 1 d . . . H16 H 0.5774 -0.2625 0.4972 0.092 Uiso 1 1 calc R . . C28A C 0.5375(2) -0.0129(10) 0.0458(3) 0.072(3) Uani 1 1 d . . . H28A H 0.5366 0.0546 0.0325 0.087 Uiso 1 1 calc R . . C34A C 0.5108(3) -0.6659(10) 0.0343(3) 0.082(3) Uani 1 1 d . . . H34A H 0.5041 -0.7285 0.0188 0.098 Uiso 1 1 calc R . . C15 C 0.5559(3) -0.1210(10) 0.4714(3) 0.071(3) Uani 1 1 d . . . H15 H 0.5344 -0.1357 0.4734 0.085 Uiso 1 1 calc R . . C17A C 0.7037(3) -0.6711(9) 0.1885(3) 0.076(3) Uani 1 1 d . . . H17A H 0.6953 -0.7470 0.1825 0.091 Uiso 1 1 calc R . . C46 C 0.6947(3) 0.5482(11) 0.4740(3) 0.076(3) Uani 1 1 d . . . C7 C 0.6031(2) 0.2680(9) 0.4593(3) 0.064(3) Uani 1 1 d . . . C15A C 0.7500(3) -0.5377(12) 0.2058(2) 0.074(3) Uani 1 1 d . . . H15A H 0.7733 -0.5217 0.2113 0.089 Uiso 1 1 calc R . . C9A C 0.6593(3) -0.2119(11) 0.2942(3) 0.087(3) Uani 1 1 d . . . H9A H 0.6497 -0.1471 0.3017 0.105 Uiso 1 1 calc R . . C44 C 0.6702(2) 0.3774(9) 0.4370(2) 0.057(3) Uani 1 1 d . . . H44 H 0.6818 0.3308 0.4560 0.068 Uiso 1 1 calc R . . C19A C 0.5037(2) -0.3439(8) 0.1300(2) 0.053(2) Uani 1 1 d . . . C2A C 0.6958(3) -0.1120(10) 0.2068(2) 0.072(3) Uani 1 1 d . . . H2A H 0.6923 -0.1095 0.2284 0.086 Uiso 1 1 calc R . . C36A C 0.5522(3) -0.5713(9) 0.0811(2) 0.069(3) Uani 1 1 d . . . H36A H 0.5740 -0.5705 0.0974 0.083 Uiso 1 1 calc R . . C34 C 0.7651(3) 0.4784(13) 0.4351(3) 0.088(4) Uani 1 1 d . . . H34 H 0.7781 0.5422 0.4466 0.106 Uiso 1 1 calc R . . C33A C 0.4889(3) -0.5771(12) 0.0332(3) 0.085(3) Uani 1 1 d . . . H33A H 0.4672 -0.5783 0.0167 0.102 Uiso 1 1 calc R . . C8 C 0.5986(3) 0.3844(10) 0.4485(3) 0.082(3) Uani 1 1 d . . . H8 H 0.5922 0.4032 0.4249 0.099 Uiso 1 1 calc R . . C6 C 0.5441(3) 0.0827(11) 0.3658(3) 0.096(4) Uani 1 1 d . . . H6 H 0.5592 0.0238 0.3640 0.116 Uiso 1 1 calc R . . C35A C 0.5429(3) -0.6647(9) 0.0582(3) 0.088(3) Uani 1 1 d . . . H35A H 0.5582 -0.7258 0.0590 0.105 Uiso 1 1 calc R . . C44A C 0.6147(2) -0.1220(11) 0.1279(2) 0.072(3) Uani 1 1 d . . . H44A H 0.6207 -0.1709 0.1124 0.087 Uiso 1 1 calc R . . C47A C 0.6306(3) 0.1735(12) 0.0973(3) 0.093(4) Uani 1 1 d . . . H47A H 0.6369 0.2186 0.0811 0.111 Uiso 1 1 calc R . . C12A C 0.6872(2) -0.4018(8) 0.2716(2) 0.059(3) Uani 1 1 d . . . H12A H 0.6972 -0.4662 0.2643 0.071 Uiso 1 1 calc R . . C24A C 0.4750(3) -0.2840(9) 0.1130(3) 0.080(3) Uani 1 1 d . . . H24A H 0.4746 -0.2385 0.0937 0.096 Uiso 1 1 calc R . . C11 C 0.6186(3) 0.3320(13) 0.5183(3) 0.110(5) Uani 1 1 d . . . H11 H 0.6258 0.3137 0.5419 0.132 Uiso 1 1 calc R . . C17 C 0.6132(3) -0.1769(9) 0.4823(3) 0.087(3) Uani 1 1 d . . . H17 H 0.6309 -0.2304 0.4915 0.105 Uiso 1 1 calc R . . C27 C 0.7844(3) -0.0538(14) 0.3911(3) 0.096(4) Uani 1 1 d . . . H27 H 0.8054 -0.0445 0.3873 0.115 Uiso 1 1 calc R . . C20 C 0.6588(3) 0.1276(9) 0.3075(3) 0.078(3) Uani 1 1 d . . . H20 H 0.6440 0.0844 0.3160 0.093 Uiso 1 1 calc R . . C29 C 0.7473(3) -0.1669(9) 0.4112(3) 0.092(4) Uani 1 1 d . . . H29 H 0.7427 -0.2360 0.4212 0.110 Uiso 1 1 calc R . . C11A C 0.6912(3) -0.3877(11) 0.3065(3) 0.082(3) Uani 1 1 d . . . H11A H 0.7033 -0.4440 0.3225 0.099 Uiso 1 1 calc R . . C4A C 0.7165(3) -0.0195(10) 0.1650(4) 0.080(3) Uani 1 1 d . . . H4A H 0.7268 0.0442 0.1579 0.096 Uiso 1 1 calc R . . C32 C 0.7539(3) 0.2708(10) 0.4313(3) 0.075(3) Uani 1 1 d . . . H32 H 0.7594 0.1954 0.4404 0.090 Uiso 1 1 calc R . . C49 C 0.7144(3) 0.4782(10) 0.5051(3) 0.102(4) Uani 1 1 d . . . H49A H 0.7101 0.3956 0.5003 0.154 Uiso 1 1 calc R . . H49B H 0.7072 0.4998 0.5246 0.154 Uiso 1 1 calc R . . H49C H 0.7384 0.4939 0.5104 0.154 Uiso 1 1 calc R . . C28 C 0.7772(3) -0.1568(12) 0.4044(3) 0.095(4) Uani 1 1 d . . . H28 H 0.7926 -0.2194 0.4087 0.114 Uiso 1 1 calc R . . C10A C 0.6777(3) -0.2917(12) 0.3181(3) 0.089(4) Uani 1 1 d . . . H10A H 0.6811 -0.2811 0.3417 0.106 Uiso 1 1 calc R . . C32A C 0.4985(3) -0.4837(9) 0.0563(3) 0.068(3) Uani 1 1 d . . . H32A H 0.4831 -0.4227 0.0554 0.081 Uiso 1 1 calc R . . C47 C 0.6957(3) 0.6723(11) 0.4732(3) 0.092(4) Uani 1 1 d . . . H47 H 0.7084 0.7194 0.4916 0.111 Uiso 1 1 calc R . . C18 C 0.6186(3) -0.0759(10) 0.4651(3) 0.075(3) Uani 1 1 d . . . H18 H 0.6401 -0.0611 0.4632 0.090 Uiso 1 1 calc R . . C3A C 0.7114(3) -0.0174(10) 0.1966(3) 0.091(4) Uani 1 1 d . . . H3A H 0.7183 0.0475 0.2111 0.110 Uiso 1 1 calc R . . C46A C 0.6285(3) 0.0520(11) 0.0969(3) 0.077(3) Uani 1 1 d . . . C33 C 0.7727(3) 0.3667(14) 0.4479(3) 0.096(4) Uani 1 1 d . . . H33 H 0.7909 0.3550 0.4683 0.115 Uiso 1 1 calc R . . C2 C 0.5315(4) 0.2451(11) 0.3950(3) 0.100(4) Uani 1 1 d . . . H2 H 0.5375 0.2982 0.4135 0.120 Uiso 1 1 calc R . . C21 C 0.6521(3) 0.1389(12) 0.2717(3) 0.108(4) Uani 1 1 d . . . H21 H 0.6332 0.1010 0.2564 0.129 Uiso 1 1 calc R . . C9 C 0.6037(3) 0.4736(10) 0.4736(4) 0.101(4) Uani 1 1 d . . . H9 H 0.6003 0.5521 0.4667 0.121 Uiso 1 1 calc R . . C26 C 0.7606(3) 0.0386(10) 0.3830(2) 0.077(3) Uani 1 1 d . . . H26 H 0.7656 0.1083 0.3734 0.093 Uiso 1 1 calc R . . C22 C 0.6725(4) 0.2037(12) 0.2594(3) 0.101(4) Uani 1 1 d . . . H22 H 0.6673 0.2129 0.2354 0.121 Uiso 1 1 calc R . . C12 C 0.6133(3) 0.2434(10) 0.4945(3) 0.086(3) Uani 1 1 d . . . H12 H 0.6166 0.1654 0.5020 0.103 Uiso 1 1 calc R . . C48 C 0.6754(3) 0.7136(10) 0.4420(3) 0.092(4) Uani 1 1 d . . . H48 H 0.6727 0.7938 0.4371 0.110 Uiso 1 1 calc R . . C22A C 0.4464(4) -0.3534(16) 0.1508(4) 0.152(7) Uani 1 1 d . . . H22A H 0.4270 -0.3589 0.1576 0.183 Uiso 1 1 calc R . . C10 C 0.6137(3) 0.4459(15) 0.5082(4) 0.114(5) Uani 1 1 d . . . H10 H 0.6170 0.5053 0.5248 0.137 Uiso 1 1 calc R . . C48A C 0.6220(3) 0.2178(9) 0.1246(3) 0.096(4) Uani 1 1 d . . . H48A H 0.6225 0.2980 0.1296 0.115 Uiso 1 1 calc R . . C49A C 0.6369(3) -0.0171(11) 0.0688(3) 0.109(4) Uani 1 1 d . . . H49D H 0.6433 0.0364 0.0536 0.164 Uiso 1 1 calc R . . H49E H 0.6171 -0.0614 0.0556 0.164 Uiso 1 1 calc R . . H49F H 0.6555 -0.0701 0.0792 0.164 Uiso 1 1 calc R . . C23A C 0.4458(3) -0.2882(12) 0.1234(4) 0.114(5) Uani 1 1 d . . . H23A H 0.4263 -0.2460 0.1113 0.137 Uiso 1 1 calc R . . C5 C 0.5115(4) 0.0880(14) 0.3414(3) 0.118(5) Uani 1 1 d . . . H5 H 0.5047 0.0327 0.3235 0.141 Uiso 1 1 calc R . . C4 C 0.4897(3) 0.1755(18) 0.3440(4) 0.128(5) Uani 1 1 d . . . H4 H 0.4682 0.1823 0.3273 0.153 Uiso 1 1 calc R . . C20A C 0.5044(3) -0.4088(12) 0.1589(3) 0.117(5) Uani 1 1 d . . . H20A H 0.5241 -0.4498 0.1713 0.141 Uiso 1 1 calc R . . C3 C 0.4991(4) 0.2512(13) 0.3705(4) 0.117(5) Uani 1 1 d . . . H3 H 0.4839 0.3089 0.3726 0.140 Uiso 1 1 calc R . . C21A C 0.4754(4) -0.4122(18) 0.1691(4) 0.188(9) Uani 1 1 d . . . H21A H 0.4757 -0.4553 0.1887 0.226 Uiso 1 1 calc R . . C50A C 0.5940(3) -0.5131(9) 0.1722(3) 0.048(3) Uani 1 1 d . . . C37A C 0.5695(3) -0.1074(12) 0.2204(3) 0.082(3) Uani 1 1 d . . . C42A C 0.5709(3) 0.0088(11) 0.2229(3) 0.096(4) Uani 1 1 d . . . H42A H 0.5788 0.0530 0.2076 0.115 Uiso 1 1 calc R . . C40A C 0.5507(6) -0.001(2) 0.2700(5) 0.174(9) Uani 1 1 d . . . H40A H 0.5462 0.0369 0.2885 0.209 Uiso 1 1 calc R . . C41A C 0.5603(4) 0.0659(16) 0.2487(5) 0.157(7) Uani 1 1 d . . . H41A H 0.5603 0.1477 0.2504 0.188 Uiso 1 1 calc R . . C38A C 0.5571(5) -0.1708(15) 0.2418(4) 0.182(8) Uani 1 1 d . . . H38A H 0.5553 -0.2524 0.2394 0.219 Uiso 1 1 calc R . . C39A C 0.5468(8) -0.113(2) 0.2680(7) 0.260(15) Uani 1 1 d . . . H39A H 0.5377 -0.1550 0.2828 0.312 Uiso 1 1 calc R . . C37 C 0.5983(3) 0.3775(11) 0.3210(3) 0.077(3) Uani 1 1 d . . . C38 C 0.5680(4) 0.3298(11) 0.2996(3) 0.117(5) Uani 1 1 d . . . H38 H 0.5583 0.2642 0.3066 0.140 Uiso 1 1 calc R . . C42 C 0.6113(3) 0.4779(13) 0.3098(4) 0.124(5) Uani 1 1 d . . . H42 H 0.6313 0.5126 0.3242 0.149 Uiso 1 1 calc R . . C41 C 0.5945(4) 0.5266(18) 0.2771(5) 0.160(8) Uani 1 1 d . . . H41 H 0.6036 0.5933 0.2699 0.192 Uiso 1 1 calc R . . C40 C 0.5651(6) 0.4779(19) 0.2556(5) 0.152(8) Uani 1 1 d . . . H40 H 0.5544 0.5100 0.2337 0.182 Uiso 1 1 calc R . . C39 C 0.5518(5) 0.3844(16) 0.2663(4) 0.153(7) Uani 1 1 d . . . H39 H 0.5314 0.3531 0.2518 0.184 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1A 0.0439(4) 0.0465(4) 0.0383(4) -0.0023(4) 0.0112(3) 0.0032(4) Ru1 0.0522(5) 0.0524(5) 0.0443(4) 0.0000(4) 0.0235(4) -0.0018(4) As1A 0.0449(6) 0.0465(6) 0.0410(5) -0.0011(4) 0.0082(4) 0.0042(5) As2A 0.0422(5) 0.0499(6) 0.0380(5) 0.0028(4) 0.0125(4) 0.0001(5) As1 0.0580(6) 0.0556(6) 0.0511(6) -0.0035(5) 0.0306(5) -0.0033(5) As2 0.0517(6) 0.0518(6) 0.0471(5) 0.0006(5) 0.0238(5) -0.0021(5) Cl1A 0.0810(19) 0.088(2) 0.0687(17) -0.0046(15) 0.0219(14) -0.0055(16) S1 0.096(2) 0.0695(19) 0.090(2) 0.0111(16) 0.0441(18) 0.0106(16) Cl1 0.098(2) 0.096(2) 0.095(2) 0.0066(17) 0.0445(18) 0.0011(18) S1A 0.101(2) 0.072(2) 0.101(2) -0.0146(18) 0.0168(19) 0.0064(18) C50 0.048(8) 0.052(8) 0.058(8) 0.016(7) 0.029(6) 0.009(7) O1 0.060(4) 0.068(5) 0.059(4) 0.005(4) 0.027(3) 0.005(4) O2 0.073(6) 0.133(10) 0.089(7) 0.007(8) 0.033(5) 0.000(8) O2A 0.080(6) 0.129(8) 0.078(6) 0.017(6) 0.031(4) 0.009(7) O1A 0.072(5) 0.078(5) 0.052(4) -0.002(4) 0.016(3) 0.012(4) N1A 0.047(5) 0.079(6) 0.055(5) -0.001(5) 0.002(4) 0.005(4) N2A 0.065(5) 0.061(6) 0.046(5) -0.014(5) 0.009(4) 0.013(4) N2 0.066(6) 0.077(6) 0.051(5) -0.004(5) 0.018(5) 0.003(5) C30A 0.058(6) 0.052(6) 0.046(6) -0.003(5) 0.016(5) 0.000(5) N1 0.058(5) 0.065(5) 0.066(6) -0.003(5) 0.035(5) -0.002(5) C31 0.057(7) 0.065(7) 0.047(6) -0.001(5) 0.030(6) -0.005(5) C1A 0.032(5) 0.049(6) 0.051(6) -0.010(5) -0.003(5) -0.001(4) C31A 0.043(6) 0.049(6) 0.040(6) 0.001(4) 0.001(5) -0.002(5) C1 0.066(7) 0.071(7) 0.051(6) -0.001(6) 0.038(5) 0.002(6) C7A 0.054(6) 0.058(6) 0.041(5) -0.002(5) 0.011(5) -0.003(5) C43A 0.059(7) 0.070(9) 0.058(7) -0.004(7) 0.003(6) 0.016(6) C5A 0.062(7) 0.087(9) 0.073(7) 0.018(7) 0.034(6) 0.006(6) C30 0.063(7) 0.051(7) 0.091(8) 0.004(6) 0.025(6) 0.005(6) C43 0.060(7) 0.075(8) 0.046(7) 0.020(7) 0.025(6) 0.019(6) C25A 0.038(5) 0.046(6) 0.044(6) -0.001(5) 0.015(4) 0.006(4) C29A 0.075(7) 0.080(8) 0.045(6) 0.015(6) 0.024(5) -0.010(6) C13 0.057(7) 0.054(6) 0.049(6) -0.009(5) 0.034(5) -0.010(6) C27A 0.069(7) 0.046(7) 0.073(8) 0.016(6) 0.016(6) 0.014(5) C45A 0.062(7) 0.034(6) 0.073(7) 0.001(5) 0.006(6) 0.001(5) C26A 0.047(6) 0.075(8) 0.045(6) 0.008(6) 0.014(5) 0.011(5) C36 0.061(7) 0.074(8) 0.067(7) -0.001(7) 0.035(6) 0.005(6) C6A 0.054(6) 0.063(7) 0.067(7) -0.001(6) 0.029(5) -0.002(5) C24 0.068(7) 0.079(7) 0.049(7) 0.001(5) 0.027(6) 0.000(6) C19 0.060(7) 0.061(6) 0.046(6) -0.004(5) 0.032(6) -0.001(5) C45 0.067(7) 0.046(7) 0.074(7) 0.006(6) 0.031(6) 0.002(5) C13A 0.052(7) 0.045(7) 0.052(6) -0.006(5) 0.013(5) 0.002(5) C14A 0.058(8) 0.066(7) 0.065(7) 0.005(5) 0.017(6) 0.004(7) C16A 0.087(10) 0.073(9) 0.089(8) 0.024(7) 0.039(7) 0.038(8) C14 0.079(8) 0.065(7) 0.052(6) -0.013(5) 0.035(6) -0.011(6) C18A 0.061(7) 0.066(7) 0.063(6) 0.002(6) 0.021(5) 0.013(7) C8A 0.088(8) 0.079(8) 0.053(7) -0.004(6) 0.015(6) 0.013(7) C23 0.078(8) 0.079(8) 0.075(8) 0.012(6) 0.039(7) 0.001(7) C25 0.057(7) 0.056(7) 0.046(6) -0.004(5) 0.024(5) 0.001(5) C35 0.091(9) 0.051(7) 0.108(10) -0.029(7) 0.056(8) -0.018(7) C16 0.108(10) 0.061(8) 0.072(7) 0.008(6) 0.046(7) -0.006(8) C28A 0.073(8) 0.070(9) 0.067(8) 0.024(7) 0.012(6) -0.011(6) C34A 0.088(9) 0.073(9) 0.078(8) -0.023(7) 0.019(8) -0.023(8) C15 0.086(9) 0.072(8) 0.067(7) -0.009(6) 0.042(7) -0.022(7) C17A 0.080(9) 0.058(8) 0.098(8) -0.002(6) 0.041(7) 0.016(7) C46 0.084(8) 0.075(9) 0.078(9) -0.018(7) 0.035(7) -0.008(7) C7 0.073(7) 0.062(8) 0.072(8) -0.009(6) 0.043(6) -0.015(6) C15A 0.053(7) 0.095(9) 0.074(7) 0.017(7) 0.019(6) 0.018(8) C9A 0.109(10) 0.087(9) 0.066(8) -0.019(7) 0.029(7) 0.011(7) C44 0.058(6) 0.070(8) 0.045(6) -0.012(5) 0.021(5) -0.010(6) C19A 0.055(6) 0.062(6) 0.041(5) 0.009(5) 0.014(5) -0.003(6) C2A 0.092(8) 0.067(8) 0.055(7) 0.011(6) 0.021(6) -0.009(6) C36A 0.067(7) 0.060(7) 0.068(7) -0.012(6) 0.004(6) -0.006(7) C34 0.089(10) 0.103(12) 0.072(9) -0.027(8) 0.025(8) -0.031(8) C33A 0.068(8) 0.103(10) 0.071(8) -0.015(8) 0.004(6) -0.002(8) C8 0.094(9) 0.080(9) 0.096(8) -0.003(8) 0.064(7) -0.008(7) C6 0.064(9) 0.139(11) 0.082(8) -0.021(9) 0.019(7) 0.018(8) C35A 0.084(9) 0.062(8) 0.106(9) -0.023(7) 0.013(8) -0.001(7) C44A 0.034(6) 0.132(12) 0.047(6) 0.007(7) 0.008(5) 0.004(6) C47A 0.090(9) 0.084(11) 0.096(10) 0.021(8) 0.019(7) -0.006(7) C12A 0.069(7) 0.051(6) 0.060(7) 0.011(6) 0.025(5) 0.001(5) C24A 0.074(8) 0.096(9) 0.073(7) 0.029(6) 0.028(7) 0.021(7) C11 0.172(13) 0.097(10) 0.076(9) -0.034(9) 0.060(9) -0.045(10) C17 0.096(10) 0.058(8) 0.125(10) 0.017(7) 0.059(8) 0.015(7) C27 0.087(9) 0.132(12) 0.090(9) 0.016(8) 0.059(7) 0.036(9) C20 0.071(8) 0.106(9) 0.062(7) -0.021(7) 0.030(6) -0.034(7) C29 0.098(9) 0.050(8) 0.135(10) -0.001(7) 0.047(9) 0.007(7) C11A 0.087(8) 0.115(11) 0.039(7) 0.022(7) 0.011(6) -0.010(7) C4A 0.062(7) 0.066(9) 0.108(10) 0.012(8) 0.020(7) -0.002(6) C32 0.089(8) 0.075(8) 0.057(7) 0.001(6) 0.017(7) -0.012(7) C49 0.116(10) 0.095(9) 0.074(8) -0.008(7) -0.001(7) 0.002(8) C28 0.110(11) 0.088(10) 0.095(9) 0.006(8) 0.045(8) 0.033(8) C10A 0.112(10) 0.103(10) 0.055(8) -0.020(8) 0.032(8) -0.014(8) C32A 0.067(8) 0.060(7) 0.069(7) -0.009(6) 0.014(6) 0.005(6) C47 0.110(10) 0.077(10) 0.097(10) -0.012(8) 0.043(8) -0.009(8) C18 0.074(8) 0.070(8) 0.101(8) 0.011(7) 0.056(7) 0.007(7) C3A 0.110(10) 0.073(9) 0.084(9) -0.012(7) 0.020(8) -0.016(7) C46A 0.060(7) 0.075(9) 0.086(9) 0.001(8) 0.009(6) -0.003(6) C33 0.091(9) 0.128(12) 0.058(7) -0.022(9) 0.011(6) -0.030(10) C2 0.089(10) 0.113(10) 0.099(10) -0.028(8) 0.032(9) 0.029(9) C21 0.094(9) 0.172(13) 0.048(8) -0.022(8) 0.009(7) -0.045(9) C9 0.117(10) 0.055(8) 0.160(13) -0.043(9) 0.085(10) -0.013(7) C26 0.080(8) 0.079(8) 0.085(8) 0.022(6) 0.043(7) 0.015(7) C22 0.108(11) 0.150(12) 0.056(8) 0.018(8) 0.042(8) -0.001(9) C12 0.119(10) 0.080(8) 0.068(8) -0.014(7) 0.044(7) -0.019(7) C48 0.122(10) 0.058(8) 0.114(10) -0.014(8) 0.063(9) -0.002(7) C22A 0.083(11) 0.25(2) 0.152(14) 0.080(13) 0.076(11) 0.013(12) C10 0.145(12) 0.122(14) 0.095(11) -0.052(10) 0.067(10) -0.033(10) C48A 0.100(9) 0.040(7) 0.117(10) 0.002(7) -0.009(8) -0.014(6) C49A 0.104(10) 0.117(11) 0.115(10) 0.031(9) 0.046(8) -0.004(8) C23A 0.072(9) 0.158(13) 0.138(12) 0.047(10) 0.070(9) 0.033(8) C5 0.088(11) 0.185(15) 0.080(9) -0.037(9) 0.026(9) 0.013(10) C4 0.068(10) 0.220(19) 0.090(10) -0.015(11) 0.019(8) 0.014(12) C20A 0.074(9) 0.165(13) 0.127(11) 0.084(10) 0.053(8) 0.021(8) C3 0.090(12) 0.124(12) 0.137(13) -0.006(11) 0.035(10) 0.035(9) C21A 0.109(12) 0.33(3) 0.165(15) 0.132(16) 0.092(12) 0.031(15) C50A 0.055(7) 0.044(7) 0.045(6) 0.016(6) 0.014(5) 0.014(6) C37A 0.074(8) 0.116(11) 0.051(7) -0.004(7) 0.013(6) 0.036(7) C42A 0.097(9) 0.081(9) 0.122(10) -0.067(8) 0.051(8) -0.001(7) C40A 0.23(2) 0.23(3) 0.107(13) -0.003(16) 0.105(14) 0.02(2) C41A 0.176(16) 0.140(15) 0.157(16) -0.086(14) 0.058(13) 0.010(13) C38A 0.29(2) 0.167(16) 0.158(14) 0.026(13) 0.169(17) 0.079(15) C39A 0.46(4) 0.17(2) 0.26(3) 0.04(2) 0.27(3) 0.09(3) C37 0.068(8) 0.097(9) 0.067(8) -0.007(7) 0.023(7) 0.015(7) C38 0.147(13) 0.091(10) 0.081(9) -0.004(8) -0.008(9) 0.008(9) C42 0.101(10) 0.155(13) 0.124(12) 0.072(11) 0.045(9) 0.009(10) C41 0.108(13) 0.21(2) 0.157(16) 0.114(16) 0.035(11) 0.019(13) C40 0.21(2) 0.168(19) 0.098(13) 0.055(14) 0.073(14) 0.071(18) C39 0.170(17) 0.144(15) 0.087(12) -0.008(10) -0.042(11) 0.053(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1A C50A 1.922(10) . ? Ru1A O1A 2.092(6) . ? Ru1A N1A 2.111(8) . ? Ru1A Cl1A 2.399(3) . ? Ru1A As2A 2.4680(10) . ? Ru1A As1A 2.4901(10) . ? Ru1 C50 1.981(11) . ? Ru1 O1 2.062(6) . ? Ru1 N1 2.082(8) . ? Ru1 Cl1 2.409(3) . ? Ru1 As1 2.4632(10) . ? Ru1 As2 2.4810(10) . ? As1A C13A 1.936(9) . ? As1A C7A 1.943(8) . ? As1A C1A 1.947(9) . ? As2A C25A 1.931(8) . ? As2A C31A 1.936(8) . ? As2A C19A 1.960(8) . ? As1 C1 1.927(9) . ? As1 C7 1.951(9) . ? As1 C13 1.961(9) . ? As2 C19 1.937(8) . ? As2 C25 1.938(9) . ? As2 C31 1.947(9) . ? S1 C48 1.689(11) . ? S1 C45 1.737(9) . ? S1A C48A 1.696(12) . ? S1A C45A 1.708(9) . ? C50 O2 0.849(12) . ? O1 C43 1.280(11) . ? O2A C50A 0.939(9) . ? O1A C43A 1.269(11) . ? N1A C44A 1.247(11) . ? N1A N2A 1.381(10) . ? N2A C43A 1.309(12) . ? N2 C43 1.341(12) . ? N2 N1 1.429(10) . ? C30A C25A 1.384(10) . ? C30A C29A 1.390(11) . ? N1 C44 1.285(10) . ? C31 C36 1.385(12) . ? C31 C32 1.395(12) . ? C1A C2A 1.357(12) . ? C1A C6A 1.398(11) . ? C31A C36A 1.355(11) . ? C31A C32A 1.378(11) . ? C1 C2 1.357(13) . ? C1 C6 1.365(13) . ? C7A C8A 1.379(12) . ? C7A C12A 1.382(11) . ? C43A C37A 1.524(14) . ? C5A C4A 1.349(13) . ? C5A C6A 1.382(12) . ? C30 C25 1.359(11) . ? C30 C29 1.386(13) . ? C43 C37 1.472(13) . ? C25A C26A 1.388(11) . ? C29A C28A 1.363(12) . ? C13 C14 1.366(11) . ? C13 C18 1.370(12) . ? C27A C28A 1.363(12) . ? C27A C26A 1.367(11) . ? C45A C46A 1.363(13) . ? C45A C44A 1.471(13) . ? C36 C35 1.404(12) . ? C24 C19 1.375(11) . ? C24 C23 1.383(12) . ? C19 C20 1.363(11) . ? C45 C46 1.398(13) . ? C45 C44 1.405(12) . ? C13A C18A 1.366(11) . ? C13A C14A 1.369(11) . ? C14A C15A 1.385(12) . ? C16A C15A 1.370(13) . ? C16A C17A 1.371(13) . ? C14 C15 1.393(12) . ? C18A C17A 1.385(12) . ? C8A C9A 1.380(12) . ? C23 C22 1.377(14) . ? C25 C26 1.387(12) . ? C35 C34 1.342(14) . ? C16 C15 1.328(13) . ? C16 C17 1.378(13) . ? C34A C33A 1.341(13) . ? C34A C35A 1.369(13) . ? C46 C47 1.407(14) . ? C46 C49 1.491(13) . ? C7 C12 1.382(12) . ? C7 C8 1.384(13) . ? C9A C10A 1.363(14) . ? C19A C24A 1.350(11) . ? C19A C20A 1.373(12) . ? C2A C3A 1.379(13) . ? C36A C35A 1.378(12) . ? C34 C33 1.367(15) . ? C33A C32A 1.387(13) . ? C8 C9 1.402(14) . ? C6 C5 1.392(14) . ? C47A C48A 1.362(14) . ? C47A C46A 1.379(14) . ? C12A C11A 1.382(12) . ? C24A C23A 1.393(13) . ? C11 C10 1.350(16) . ? C11 C12 1.361(13) . ? C17 C18 1.394(13) . ? C27 C28 1.357(15) . ? C27 C26 1.399(14) . ? C20 C21 1.391(13) . ? C29 C28 1.351(14) . ? C11A C10A 1.369(14) . ? C4A C3A 1.360(14) . ? C32 C33 1.380(14) . ? C47 C48 1.357(14) . ? C46A C49A 1.511(14) . ? C2 C3 1.385(15) . ? C21 C22 1.330(14) . ? C9 C10 1.367(15) . ? C22A C23A 1.329(15) . ? C22A C21A 1.360(17) . ? C5 C4 1.365(17) . ? C4 C3 1.332(16) . ? C20A C21A 1.385(15) . ? C37A C42A 1.321(14) . ? C37A C38A 1.347(17) . ? C42A C41A 1.410(16) . ? C40A C39A 1.29(2) . ? C40A C41A 1.30(2) . ? C38A C39A 1.42(2) . ? C37 C38 1.383(14) . ? C37 C42 1.393(15) . ? C38 C39 1.440(17) . ? C42 C41 1.396(17) . ? C41 C40 1.36(2) . ? C40 C39 1.33(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C50A Ru1A O1A 90.7(4) . . ? C50A Ru1A N1A 167.0(4) . . ? O1A Ru1A N1A 76.3(3) . . ? C50A Ru1A Cl1A 97.1(3) . . ? O1A Ru1A Cl1A 172.2(2) . . ? N1A Ru1A Cl1A 95.9(3) . . ? C50A Ru1A As2A 91.5(3) . . ? O1A Ru1A As2A 89.71(16) . . ? N1A Ru1A As2A 87.90(18) . . ? Cl1A Ru1A As2A 90.34(7) . . ? C50A Ru1A As1A 94.8(3) . . ? O1A Ru1A As1A 92.33(17) . . ? N1A Ru1A As1A 86.35(18) . . ? Cl1A Ru1A As1A 86.77(7) . . ? As2A Ru1A As1A 173.27(4) . . ? C50 Ru1 O1 90.1(5) . . ? C50 Ru1 N1 168.0(5) . . ? O1 Ru1 N1 77.9(3) . . ? C50 Ru1 Cl1 98.3(4) . . ? O1 Ru1 Cl1 171.6(2) . . ? N1 Ru1 Cl1 93.7(3) . . ? C50 Ru1 As1 91.8(4) . . ? O1 Ru1 As1 89.48(15) . . ? N1 Ru1 As1 89.02(18) . . ? Cl1 Ru1 As1 90.82(7) . . ? C50 Ru1 As2 93.8(4) . . ? O1 Ru1 As2 91.87(15) . . ? N1 Ru1 As2 85.80(18) . . ? Cl1 Ru1 As2 87.04(7) . . ? As1 Ru1 As2 174.26(4) . . ? C13A As1A C7A 102.2(4) . . ? C13A As1A C1A 100.2(4) . . ? C7A As1A C1A 103.4(4) . . ? C13A As1A Ru1A 118.3(3) . . ? C7A As1A Ru1A 118.3(3) . . ? C1A As1A Ru1A 112.0(2) . . ? C25A As2A C31A 102.7(3) . . ? C25A As2A C19A 102.5(4) . . ? C31A As2A C19A 100.9(4) . . ? C25A As2A Ru1A 111.3(2) . . ? C31A As2A Ru1A 118.4(3) . . ? C19A As2A Ru1A 118.9(3) . . ? C1 As1 C7 104.0(4) . . ? C1 As1 C13 101.0(4) . . ? C7 As1 C13 102.7(4) . . ? C1 As1 Ru1 115.6(2) . . ? C7 As1 Ru1 113.4(3) . . ? C13 As1 Ru1 118.2(3) . . ? C19 As2 C25 102.7(3) . . ? C19 As2 C31 103.8(4) . . ? C25 As2 C31 101.6(4) . . ? C19 As2 Ru1 116.3(3) . . ? C25 As2 Ru1 118.5(3) . . ? C31 As2 Ru1 111.9(2) . . ? C48 S1 C45 90.2(6) . . ? C48A S1A C45A 90.3(6) . . ? O2 C50 Ru1 178(2) . . ? C43 O1 Ru1 111.3(6) . . ? C43A O1A Ru1A 111.6(6) . . ? C44A N1A N2A 118.8(9) . . ? C44A N1A Ru1A 127.8(8) . . ? N2A N1A Ru1A 113.4(6) . . ? C43A N2A N1A 112.5(8) . . ? C43 N2 N1 109.5(8) . . ? C25A C30A C29A 120.6(8) . . ? C44 N1 N2 115.8(8) . . ? C44 N1 Ru1 130.3(7) . . ? N2 N1 Ru1 113.9(6) . . ? C36 C31 C32 118.5(9) . . ? C36 C31 As2 121.2(8) . . ? C32 C31 As2 120.0(8) . . ? C2A C1A C6A 118.2(8) . . ? C2A C1A As1A 124.4(7) . . ? C6A C1A As1A 117.4(7) . . ? C36A C31A C32A 117.7(8) . . ? C36A C31A As2A 121.6(7) . . ? C32A C31A As2A 120.7(8) . . ? C2 C1 C6 118.1(10) . . ? C2 C1 As1 124.6(9) . . ? C6 C1 As1 117.1(8) . . ? C8A C7A C12A 117.6(8) . . ? C8A C7A As1A 120.8(7) . . ? C12A C7A As1A 121.6(7) . . ? O1A C43A N2A 126.1(9) . . ? O1A C43A C37A 116.3(11) . . ? N2A C43A C37A 117.6(11) . . ? C4A C5A C6A 121.5(10) . . ? C25 C30 C29 120.3(10) . . ? O1 C43 N2 126.9(9) . . ? O1 C43 C37 116.2(10) . . ? N2 C43 C37 116.9(10) . . ? C30A C25A C26A 117.0(8) . . ? C30A C25A As2A 120.8(7) . . ? C26A C25A As2A 121.4(6) . . ? C28A C29A C30A 119.7(9) . . ? C14 C13 C18 119.3(9) . . ? C14 C13 As1 119.9(8) . . ? C18 C13 As1 120.7(7) . . ? C28A C27A C26A 118.7(9) . . ? C46A C45A C44A 123.8(10) . . ? C46A C45A S1A 111.0(8) . . ? C44A C45A S1A 125.1(8) . . ? C27A C26A C25A 122.7(8) . . ? C31 C36 C35 119.5(10) . . ? C5A C6A C1A 119.2(9) . . ? C19 C24 C23 121.5(9) . . ? C20 C19 C24 118.4(8) . . ? C20 C19 As2 119.3(7) . . ? C24 C19 As2 122.2(7) . . ? C46 C45 C44 122.7(9) . . ? C46 C45 S1 110.9(8) . . ? C44 C45 S1 126.4(8) . . ? C18A C13A C14A 118.6(9) . . ? C18A C13A As1A 120.4(7) . . ? C14A C13A As1A 121.0(8) . . ? C13A C14A C15A 121.0(10) . . ? C15A C16A C17A 118.8(10) . . ? C13 C14 C15 119.5(10) . . ? C13A C18A C17A 120.7(9) . . ? C7A C8A C9A 121.0(10) . . ? C22 C23 C24 118.1(9) . . ? C30 C25 C26 118.7(9) . . ? C30 C25 As2 121.0(7) . . ? C26 C25 As2 120.2(8) . . ? C34 C35 C36 121.4(11) . . ? C15 C16 C17 120.1(10) . . ? C29A C28A C27A 121.1(9) . . ? C33A C34A C35A 120.3(10) . . ? C16 C15 C14 121.6(10) . . ? C16A C17A C18A 120.6(10) . . ? C45 C46 C47 112.8(11) . . ? C45 C46 C49 124.6(10) . . ? C47 C46 C49 122.6(11) . . ? C12 C7 C8 119.0(9) . . ? C12 C7 As1 120.4(8) . . ? C8 C7 As1 120.4(8) . . ? C16A C15A C14A 120.3(10) . . ? C10A C9A C8A 121.0(10) . . ? N1 C44 C45 129.8(9) . . ? C24A C19A C20A 118.8(9) . . ? C24A C19A As2A 123.4(7) . . ? C20A C19A As2A 117.7(8) . . ? C1A C2A C3A 121.8(9) . . ? C31A C36A C35A 122.4(9) . . ? C35 C34 C33 119.4(12) . . ? C34A C33A C32A 120.5(10) . . ? C7 C8 C9 119.0(11) . . ? C1 C6 C5 121.2(11) . . ? C34A C35A C36A 118.8(10) . . ? N1A C44A C45A 128.9(10) . . ? C48A C47A C46A 110.2(11) . . ? C11A C12A C7A 120.8(9) . . ? C19A C24A C23A 121.9(10) . . ? C10 C11 C12 121.2(12) . . ? C16 C17 C18 119.0(10) . . ? C28 C27 C26 120.9(11) . . ? C19 C20 C21 120.4(9) . . ? C28 C29 C30 121.6(11) . . ? C10A C11A C12A 120.8(10) . . ? C5A C4A C3A 119.7(11) . . ? C33 C32 C31 120.0(10) . . ? C29 C28 C27 118.8(11) . . ? C9A C10A C11A 118.7(10) . . ? C31A C32A C33A 120.4(9) . . ? C48 C47 C46 110.6(11) . . ? C13 C18 C17 120.6(9) . . ? C4A C3A C2A 119.7(10) . . ? C45A C46A C47A 114.5(11) . . ? C45A C46A C49A 125.8(11) . . ? C47A C46A C49A 119.8(12) . . ? C34 C33 C32 121.2(11) . . ? C1 C2 C3 120.7(11) . . ? C22 C21 C20 120.1(10) . . ? C10 C9 C8 120.4(12) . . ? C25 C26 C27 119.5(10) . . ? C21 C22 C23 121.4(10) . . ? C11 C12 C7 120.6(11) . . ? C47 C48 S1 115.6(9) . . ? C23A C22A C21A 120.5(12) . . ? C11 C10 C9 119.8(12) . . ? C47A C48A S1A 114.0(9) . . ? C22A C23A C24A 118.9(12) . . ? C4 C5 C6 119.0(12) . . ? C3 C4 C5 120.1(13) . . ? C19A C20A C21A 118.9(11) . . ? C4 C3 C2 120.8(13) . . ? C22A C21A C20A 121.0(12) . . ? O2A C50A Ru1A 177.2(14) . . ? C42A C37A C38A 120.0(12) . . ? C42A C37A C43A 120.7(12) . . ? C38A C37A C43A 119.3(13) . . ? C37A C42A C41A 119.9(14) . . ? C39A C40A C41A 126(2) . . ? C40A C41A C42A 117.3(18) . . ? C37A C38A C39A 120.1(17) . . ? C40A C39A C38A 116(2) . . ? C38 C37 C42 118.7(11) . . ? C38 C37 C43 120.4(12) . . ? C42 C37 C43 120.9(12) . . ? C37 C38 C39 118.3(14) . . ? C37 C42 C41 120.4(14) . . ? C40 C41 C42 121.1(17) . . ? C39 C40 C41 119.3(19) . . ? C40 C39 C38 122.3(18) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 20.71 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.467 _refine_diff_density_min -0.518 _refine_diff_density_rms 0.079