data_global _journal_name_full Metallomics _journal_coden_Cambridge 1400 _publ_contact_author_name 'Karuppannan Natarajan' _publ_contact_author_address ; Dept. of Chemistry Bharathiar University Coimbatore India/Tamilnadu India 641 046 ; _publ_contact_author_email 'k natraj6@yahoo.com' loop_ _publ_author_name 'Karuppannan Natarajan' P.Rathinasabapathi # Attachment 'Ru-Sal-etsc-2.cif' data_06mz424m _database_code_depnum_ccdc_archive 'CCDC 735484' #TrackingRef 'Ru-Sal-etsc-2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H38 N6 O2 P Ru S2, 2(C3 H7 N O)' _chemical_formula_sum 'C44 H52 N8 O4 P Ru S2' _chemical_formula_weight 953.10 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' P P 0.1023 0.0942 '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' S S 0.1246 0.1234 '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 25.792(3) _cell_length_b 8.6974(9) _cell_length_c 21.213(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.142(2) _cell_angle_gamma 90.00 _cell_volume 4438.1(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5284 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 30.54 _exptl_crystal_description platelet _exptl_crystal_colour red _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.426 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1980 _exptl_absorpt_coefficient_mu 0.535 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.525244 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details 'SADABS in SAINT+ (Bruker, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker AXS SMART APEX CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 33654 _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_av_sigmaI/netI 0.0766 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 0.85 _diffrn_reflns_theta_max 28.28 _reflns_number_total 11000 _reflns_number_gt 8268 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART 5.630 (Bruker, 1997-2002)' _computing_cell_refinement 'SAINT+ 6.45 (Bruker, 2003)' _computing_data_reduction 'SAINT+ 6.45' _computing_structure_solution 'SHELXTL 6.14 (Bruker, 2000-2003)' _computing_structure_refinement 'SHELXTL 6.14' _computing_molecular_graphics 'SHELXTL 6.14' _computing_publication_material 'SHELXTL 6.14' _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^)+(0.0540P)^2^+13.5368P] 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 11000 _refine_ls_number_parameters 601 _refine_ls_number_restraints 57 _refine_ls_R_factor_all 0.1212 _refine_ls_R_factor_gt 0.0908 _refine_ls_wR_factor_ref 0.1875 _refine_ls_wR_factor_gt 0.1760 _refine_ls_goodness_of_fit_ref 1.203 _refine_ls_restrained_S_all 1.203 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C 0.6612(2) 0.5321(8) 0.6571(3) 0.0347(14) Uani 1 1 d . . . C2 C 0.6211(3) 0.5076(9) 0.6872(4) 0.0507(19) Uani 1 1 d . . . H2 H 0.6079 0.4068 0.6900 0.061 Uiso 1 1 calc R . . C3 C 0.6009(3) 0.6323(11) 0.7127(4) 0.063(2) Uani 1 1 d . . . H3 H 0.5741 0.6147 0.7330 0.076 Uiso 1 1 calc R . . C4 C 0.6186(3) 0.7799(10) 0.7092(4) 0.061(2) Uani 1 1 d . . . H4 H 0.6043 0.8631 0.7270 0.073 Uiso 1 1 calc R . . C5 C 0.6571(3) 0.8052(9) 0.6800(3) 0.0452(17) Uani 1 1 d . . . H5 H 0.6689 0.9075 0.6770 0.054 Uiso 1 1 calc R . . C6 C 0.6798(2) 0.6832(8) 0.6540(3) 0.0331(13) Uani 1 1 d . . . C7 C 0.7180(2) 0.7259(7) 0.6221(3) 0.0325(13) Uani 1 1 d . . . H7 H 0.7232 0.8329 0.6175 0.039 Uiso 1 1 calc R . . C8A C 0.8083(6) 0.6232(10) 0.5448(10) 0.036(4) Uani 0.697(7) 1 d PD A 1 N3A N 0.8407(7) 0.6806(15) 0.5116(7) 0.055(4) Uani 0.697(7) 1 d PD A 1 H3A H 0.8596 0.6150 0.4966 0.066 Uiso 0.697(7) 1 calc PR A 1 C9A C 0.8458(5) 0.8416(14) 0.4998(6) 0.057(3) Uani 0.697(7) 1 d PD A 1 H9A H 0.8083 0.8879 0.4803 0.069 Uiso 0.697(7) 1 calc PR A 1 H9B H 0.8644 0.8543 0.4666 0.069 Uiso 0.697(7) 1 calc PR A 1 C10A C 0.8782(6) 0.923(2) 0.5630(6) 0.078(5) Uani 0.697(7) 1 d PD A 1 H10A H 0.9153 0.8769 0.5825 0.117 Uiso 0.697(7) 1 calc PR A 1 H10B H 0.8591 0.9141 0.5952 0.117 Uiso 0.697(7) 1 calc PR A 1 H10C H 0.8817 1.0317 0.5531 0.117 Uiso 0.697(7) 1 calc PR A 1 C8B C 0.8163(18) 0.6268(19) 0.559(3) 0.036(4) Uani 0.303(7) 1 d PD A 2 N3B N 0.849(2) 0.713(4) 0.534(2) 0.055(4) Uani 0.303(7) 1 d PD A 2 H3B H 0.8656 0.6629 0.5113 0.066 Uiso 0.303(7) 1 calc PR A 2 C9B C 0.8582(14) 0.877(4) 0.5403(19) 0.057(3) Uani 0.303(7) 1 d PD A 2 H9C H 0.8761 0.9046 0.5887 0.069 Uiso 0.303(7) 1 calc PR A 2 H9D H 0.8223 0.9319 0.5219 0.069 Uiso 0.303(7) 1 calc PR A 2 C10B C 0.8945(10) 0.925(3) 0.5033(12) 0.065(9) Uani 0.303(7) 1 d PD A 2 H10D H 0.9329 0.8951 0.5291 0.097 Uiso 0.303(7) 1 calc PR A 2 H10E H 0.8924 1.0369 0.4973 0.097 Uiso 0.303(7) 1 calc PR A 2 H10F H 0.8820 0.8750 0.4589 0.097 Uiso 0.303(7) 1 calc PR A 2 C11 C 0.5778(2) 0.6239(7) 0.3975(3) 0.0338(13) Uani 1 1 d . . . C12 C 0.5374(2) 0.6507(8) 0.3340(3) 0.0367(14) Uani 1 1 d . . . H12 H 0.5159 0.7423 0.3254 0.044 Uiso 1 1 calc R . . C13 C 0.5291(2) 0.5426(8) 0.2836(3) 0.0390(15) Uani 1 1 d . . . H13 H 0.5016 0.5604 0.2402 0.047 Uiso 1 1 calc R . . C14 C 0.5602(2) 0.4086(7) 0.2954(3) 0.0364(14) Uani 1 1 d . . . H14 H 0.5539 0.3353 0.2602 0.044 Uiso 1 1 calc R . . C15 C 0.6005(2) 0.3811(7) 0.3585(3) 0.0320(12) Uani 1 1 d . . . H15 H 0.6217 0.2891 0.3664 0.038 Uiso 1 1 calc R . . C16 C 0.6098(2) 0.4892(7) 0.4106(3) 0.0302(12) Uani 1 1 d . . . C17 C 0.6540(2) 0.4786(7) 0.4777(3) 0.0327(13) Uani 1 1 d . . . H17 H 0.6580 0.5691 0.5041 0.039 Uiso 1 1 calc R . . C18 C 0.7125(2) 0.1209(7) 0.5106(3) 0.0294(12) Uani 1 1 d . . . C19 C 0.6845(3) -0.0450(7) 0.4104(3) 0.0394(15) Uani 1 1 d . . . H19A H 0.6948 0.0361 0.3844 0.047 Uiso 1 1 calc R . . H19B H 0.6437 -0.0410 0.3988 0.047 Uiso 1 1 calc R . . C20 C 0.7008(3) -0.2013(8) 0.3918(3) 0.0513(19) Uani 1 1 d . . . H20A H 0.7412 -0.2047 0.4031 0.077 Uiso 1 1 calc R . . H20B H 0.6820 -0.2187 0.3432 0.077 Uiso 1 1 calc R . . H20C H 0.6899 -0.2814 0.4170 0.077 Uiso 1 1 calc R . . C21 C 0.7835(3) 0.3089(7) 0.7792(3) 0.0328(13) Uani 1 1 d . . . C22 C 0.7369(3) 0.2177(7) 0.7582(3) 0.0375(15) Uani 1 1 d . . . H22 H 0.7158 0.2089 0.7112 0.045 Uiso 1 1 calc R . . C23 C 0.7200(3) 0.1375(8) 0.8046(3) 0.0456(17) Uani 1 1 d . . . H23 H 0.6879 0.0740 0.7889 0.055 Uiso 1 1 calc R . . C24 C 0.7494(3) 0.1499(8) 0.8724(3) 0.051(2) Uani 1 1 d . . . H24 H 0.7379 0.0948 0.9038 0.061 Uiso 1 1 calc R . . C25 C 0.7952(4) 0.2419(10) 0.8946(3) 0.066(3) Uani 1 1 d . . . H25 H 0.8152 0.2525 0.9417 0.080 Uiso 1 1 calc R . . C26 C 0.8129(3) 0.3205(10) 0.8490(3) 0.059(2) Uani 1 1 d . . . H26 H 0.8454 0.3827 0.8652 0.071 Uiso 1 1 calc R . . C27 C 0.8781(2) 0.3311(8) 0.7391(3) 0.0364(15) Uani 1 1 d . . . C28 C 0.8896(3) 0.2229(8) 0.6982(4) 0.0480(18) Uani 1 1 d . . . H28 H 0.8605 0.1877 0.6587 0.058 Uiso 1 1 calc R . . C29 C 0.9436(3) 0.1642(10) 0.7140(5) 0.068(3) Uani 1 1 d . . . H29 H 0.9512 0.0928 0.6846 0.082 Uiso 1 1 calc R . . C30 C 0.9854(3) 0.2111(12) 0.7726(7) 0.092(4) Uani 1 1 d . . . H30 H 1.0217 0.1690 0.7847 0.111 Uiso 1 1 calc R . . C31 C 0.9741(3) 0.3187(13) 0.8130(6) 0.099(4) Uani 1 1 d . . . H31 H 1.0031 0.3516 0.8530 0.119 Uiso 1 1 calc R . . C32 C 0.9214(3) 0.3807(10) 0.7970(5) 0.066(2) Uani 1 1 d . . . H32 H 0.9147 0.4567 0.8253 0.079 Uiso 1 1 calc R . . C33 C 0.8227(2) 0.6025(7) 0.7514(3) 0.0315(12) Uani 1 1 d . . . C34 C 0.8577(3) 0.6929(8) 0.7290(3) 0.0437(16) Uani 1 1 d . . . H34 H 0.8735 0.6501 0.6988 0.052 Uiso 1 1 calc R . . C35 C 0.8695(3) 0.8422(9) 0.7502(4) 0.055(2) Uani 1 1 d . . . H35 H 0.8930 0.9019 0.7342 0.065 Uiso 1 1 calc R . . C36 C 0.8478(3) 0.9056(9) 0.7938(4) 0.055(2) Uani 1 1 d . . . H36 H 0.8569 1.0082 0.8091 0.066 Uiso 1 1 calc R . . C37 C 0.8125(3) 0.8206(10) 0.8158(4) 0.0545(19) Uani 1 1 d . . . H37 H 0.7970 0.8647 0.8460 0.065 Uiso 1 1 calc R . . C38 C 0.7995(3) 0.6702(9) 0.7935(3) 0.0481(18) Uani 1 1 d . . . H38 H 0.7742 0.6132 0.8077 0.058 Uiso 1 1 calc R . . N1 N 0.74604(19) 0.6342(5) 0.5989(2) 0.0295(10) Uani 1 1 d . A . N2 N 0.7770(2) 0.7134(6) 0.5661(3) 0.0416(13) Uani 1 1 d D . . N4 N 0.68841(19) 0.3708(5) 0.5076(2) 0.0278(10) Uani 1 1 d . A . N5 N 0.6835(2) 0.2327(6) 0.4727(2) 0.0321(11) Uani 1 1 d . . . N6 N 0.7128(2) -0.0176(6) 0.4829(2) 0.0355(12) Uani 1 1 d . . . H6 H 0.7305 -0.0940 0.5090 0.043 Uiso 1 1 calc R . . O1 O 0.67731(15) 0.4097(5) 0.63141(19) 0.0320(9) Uani 1 1 d . A . O2 O 0.58722(19) 0.7271(5) 0.4486(2) 0.0440(11) Uani 1 1 d . . . H2A H 0.5712 0.8104 0.4330 0.066 Uiso 1 1 calc R . . O3A O 0.5353(7) -0.0082(14) 0.4018(6) 0.052(3) Uani 0.824(8) 1 d PD B 3 N7A N 0.5487(3) 0.1694(9) 0.4863(4) 0.0424(18) Uani 0.824(8) 1 d PD B 3 C39A C 0.5273(3) 0.1209(10) 0.4237(4) 0.050(2) Uani 0.824(8) 1 d PD B 3 H39A H 0.5035 0.1900 0.3916 0.060 Uiso 0.824(8) 1 calc PR B 3 C40A C 0.5863(3) 0.0771(11) 0.5403(4) 0.055(2) Uani 0.824(8) 1 d PD B 3 H40A H 0.5665 0.0371 0.5685 0.083 Uiso 0.824(8) 1 calc PR B 3 H40B H 0.6176 0.1407 0.5680 0.083 Uiso 0.824(8) 1 calc PR B 3 H40C H 0.6002 -0.0088 0.5211 0.083 Uiso 0.824(8) 1 calc PR B 3 C41A C 0.5340(4) 0.3209(11) 0.5051(6) 0.059(3) Uani 0.824(8) 1 d PD B 3 H41A H 0.5108 0.3758 0.4644 0.088 Uiso 0.824(8) 1 calc PR B 3 H41B H 0.5680 0.3799 0.5280 0.088 Uiso 0.824(8) 1 calc PR B 3 H41C H 0.5135 0.3081 0.5357 0.088 Uiso 0.824(8) 1 calc PR B 3 O3B O 0.535(4) -0.002(7) 0.417(3) 0.052(3) Uani 0.176(8) 1 d PD B 4 N7B N 0.5358(18) 0.214(4) 0.4783(19) 0.0424(18) Uani 0.176(8) 1 d PD B 4 C39B C 0.5551(15) 0.077(4) 0.472(2) 0.050(2) Uani 0.176(8) 1 d PD B 4 H39B H 0.5848 0.0352 0.5095 0.060 Uiso 0.176(8) 1 calc PR B 4 C40B C 0.4876(14) 0.273(5) 0.4244(17) 0.055(2) Uani 0.176(8) 1 d PD B 4 H40D H 0.4730 0.1937 0.3897 0.083 Uiso 0.176(8) 1 calc PR B 4 H40E H 0.4981 0.3638 0.4044 0.083 Uiso 0.176(8) 1 calc PR B 4 H40F H 0.4589 0.3015 0.4426 0.083 Uiso 0.176(8) 1 calc PR B 4 C41B C 0.5583(19) 0.307(6) 0.5389(19) 0.059(3) Uani 0.176(8) 1 d PD B 4 H41D H 0.5319 0.3084 0.5626 0.088 Uiso 0.176(8) 1 calc PR B 4 H41E H 0.5645 0.4119 0.5266 0.088 Uiso 0.176(8) 1 calc PR B 4 H41F H 0.5936 0.2624 0.5686 0.088 Uiso 0.176(8) 1 calc PR B 4 O4A O 0.9175(5) 0.4919(17) 0.4717(6) 0.128(5) Uani 0.697(7) 1 d PD A 1 N8A N 0.9772(7) 0.3397(12) 0.5506(5) 0.049(3) Uani 0.697(7) 1 d PD A 1 C42A C 0.9409(5) 0.354(2) 0.4878(6) 0.084(5) Uani 0.697(7) 1 d PD A 1 H42A H 0.9323 0.2716 0.4564 0.101 Uiso 0.697(7) 1 calc PR A 1 C43A C 1.0155(15) 0.213(3) 0.5679(11) 0.107(7) Uani 0.697(7) 1 d PD A 1 H43A H 1.0038 0.1379 0.5945 0.160 Uiso 0.697(7) 1 calc PR A 1 H43B H 1.0528 0.2508 0.5944 0.160 Uiso 0.697(7) 1 calc PR A 1 H43C H 1.0159 0.1642 0.5265 0.160 Uiso 0.697(7) 1 calc PR A 1 C44A C 0.9796(7) 0.4500(17) 0.6033(7) 0.075(4) Uani 0.697(7) 1 d PD A 1 H44A H 0.9591 0.5430 0.5826 0.112 Uiso 0.697(7) 1 calc PR A 1 H44B H 1.0185 0.4765 0.6289 0.112 Uiso 0.697(7) 1 calc PR A 1 H44C H 0.9629 0.4046 0.6338 0.112 Uiso 0.697(7) 1 calc PR A 1 O4B O 0.9477(11) 0.536(3) 0.5386(16) 0.128(5) Uani 0.303(7) 1 d PD A 2 C42B C 0.9785(18) 0.424(4) 0.5719(15) 0.075(4) Uani 0.303(7) 1 d PD A 2 H42B H 1.0007 0.4396 0.6182 0.090 Uiso 0.303(7) 1 calc PR A 2 N8B N 0.9805(18) 0.290(3) 0.5439(13) 0.049(3) Uani 0.303(7) 1 d PD A 2 C43B C 0.9659(11) 0.241(4) 0.4747(11) 0.084(5) Uani 0.303(7) 1 d PD A 2 H43D H 0.9330 0.1751 0.4620 0.127 Uiso 0.303(7) 1 calc PR A 2 H43E H 0.9970 0.1838 0.4699 0.127 Uiso 0.303(7) 1 calc PR A 2 H43F H 0.9579 0.3316 0.4451 0.127 Uiso 0.303(7) 1 calc PR A 2 C44B C 1.024(4) 0.204(10) 0.595(2) 0.107(7) Uani 0.303(7) 1 d PD A 2 H44D H 1.0578 0.2653 0.6112 0.160 Uiso 0.303(7) 1 calc PR A 2 H44E H 1.0310 0.1082 0.5745 0.160 Uiso 0.303(7) 1 calc PR A 2 H44F H 1.0117 0.1786 0.6322 0.160 Uiso 0.303(7) 1 calc PR A 2 P1 P 0.80739(6) 0.40727(18) 0.71855(7) 0.0279(3) Uani 1 1 d . A . Ru1 Ru 0.746389(18) 0.39585(5) 0.60679(2) 0.02258(12) Uani 1 1 d . . . S1 S 0.81700(6) 0.42793(19) 0.56178(7) 0.0349(4) Uani 1 1 d D A . S2 S 0.75056(7) 0.13571(17) 0.59885(7) 0.0322(3) Uani 1 1 d . A . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.021(3) 0.056(4) 0.030(3) -0.017(3) 0.012(2) 0.000(3) C2 0.043(4) 0.063(5) 0.055(4) -0.021(4) 0.029(3) -0.017(4) C3 0.046(4) 0.093(7) 0.068(5) -0.034(5) 0.043(4) -0.009(4) C4 0.043(4) 0.073(6) 0.076(6) -0.045(5) 0.031(4) -0.005(4) C5 0.038(4) 0.053(4) 0.045(4) -0.024(3) 0.015(3) 0.000(3) C6 0.023(3) 0.045(4) 0.031(3) -0.012(3) 0.008(2) 0.000(3) C7 0.028(3) 0.034(3) 0.026(3) -0.006(2) -0.002(2) 0.005(3) C8A 0.031(6) 0.046(4) 0.035(12) 0.025(4) 0.015(8) 0.015(3) N3A 0.064(7) 0.058(7) 0.064(12) 0.036(6) 0.049(10) 0.024(5) C9A 0.051(7) 0.075(8) 0.055(7) 0.026(7) 0.029(6) 0.011(6) C10A 0.065(10) 0.096(13) 0.070(10) 0.023(8) 0.022(7) 0.028(9) C8B 0.031(6) 0.046(4) 0.035(12) 0.025(4) 0.015(8) 0.015(3) N3B 0.064(7) 0.058(7) 0.064(12) 0.036(6) 0.049(10) 0.024(5) C9B 0.051(7) 0.075(8) 0.055(7) 0.026(7) 0.029(6) 0.011(6) C10B 0.049(14) 0.10(2) 0.039(13) 0.024(14) 0.006(11) -0.039(15) C11 0.031(3) 0.034(3) 0.032(3) -0.006(3) 0.006(2) 0.001(3) C12 0.028(3) 0.042(4) 0.036(3) 0.012(3) 0.006(3) 0.005(3) C13 0.028(3) 0.049(4) 0.032(3) 0.013(3) 0.000(3) -0.008(3) C14 0.038(3) 0.036(3) 0.031(3) -0.001(3) 0.007(3) -0.016(3) C15 0.034(3) 0.034(3) 0.025(3) 0.003(2) 0.008(2) -0.002(3) C16 0.029(3) 0.036(3) 0.022(3) 0.006(2) 0.005(2) 0.004(3) C17 0.036(3) 0.040(4) 0.021(3) -0.007(2) 0.008(2) 0.007(3) C18 0.040(3) 0.027(3) 0.024(3) 0.000(2) 0.015(2) 0.005(3) C19 0.061(4) 0.034(3) 0.020(3) -0.004(2) 0.012(3) 0.008(3) C20 0.092(6) 0.039(4) 0.036(4) -0.003(3) 0.038(4) 0.008(4) C21 0.043(3) 0.036(3) 0.025(3) 0.000(2) 0.019(3) -0.012(3) C22 0.049(4) 0.043(4) 0.025(3) -0.004(3) 0.020(3) -0.018(3) C23 0.061(4) 0.045(4) 0.044(4) -0.013(3) 0.035(3) -0.024(3) C24 0.091(6) 0.043(4) 0.037(4) -0.010(3) 0.045(4) -0.031(4) C25 0.091(6) 0.088(6) 0.017(3) 0.003(3) 0.016(4) -0.047(5) C26 0.068(5) 0.081(6) 0.019(3) 0.004(3) 0.005(3) -0.048(4) C27 0.023(3) 0.043(4) 0.040(3) 0.023(3) 0.007(3) -0.005(3) C28 0.033(3) 0.051(4) 0.061(5) 0.027(4) 0.019(3) 0.007(3) C29 0.045(5) 0.062(5) 0.108(7) 0.036(5) 0.041(5) 0.016(4) C30 0.022(4) 0.068(7) 0.171(12) 0.058(7) 0.016(6) 0.006(4) C31 0.029(4) 0.076(7) 0.147(11) 0.040(7) -0.023(5) -0.008(5) C32 0.037(4) 0.055(5) 0.084(6) 0.014(4) -0.004(4) -0.013(4) C33 0.036(3) 0.033(3) 0.020(3) 0.000(2) 0.003(2) -0.011(3) C34 0.041(4) 0.051(4) 0.038(4) 0.011(3) 0.013(3) -0.007(3) C35 0.067(5) 0.051(4) 0.039(4) 0.009(3) 0.010(4) -0.024(4) C36 0.070(5) 0.039(4) 0.037(4) -0.001(3) -0.004(3) -0.012(4) C37 0.058(5) 0.064(5) 0.036(4) -0.018(4) 0.010(3) -0.015(4) C38 0.052(4) 0.063(5) 0.027(3) -0.012(3) 0.011(3) -0.019(4) N1 0.023(2) 0.036(3) 0.028(2) 0.003(2) 0.0076(19) 0.007(2) N2 0.043(3) 0.041(3) 0.047(3) 0.018(3) 0.023(3) 0.011(3) N4 0.033(2) 0.029(3) 0.022(2) 0.0017(19) 0.0097(19) 0.010(2) N5 0.044(3) 0.034(3) 0.018(2) -0.001(2) 0.012(2) 0.012(2) N6 0.050(3) 0.036(3) 0.020(2) 0.001(2) 0.012(2) 0.012(2) O1 0.0250(19) 0.039(2) 0.031(2) -0.0096(18) 0.0087(16) -0.0017(19) O2 0.045(3) 0.042(3) 0.037(2) -0.003(2) 0.006(2) 0.020(2) O3A 0.050(3) 0.044(3) 0.051(7) -0.011(4) 0.006(5) 0.018(3) N7A 0.034(5) 0.036(6) 0.054(4) -0.009(4) 0.012(3) 0.008(3) C39A 0.031(4) 0.050(5) 0.060(6) 0.001(4) 0.006(4) 0.008(4) C40A 0.037(4) 0.068(6) 0.056(6) -0.003(5) 0.010(4) 0.007(4) C41A 0.050(7) 0.051(5) 0.082(9) -0.022(6) 0.031(6) -0.001(5) O3B 0.050(3) 0.044(3) 0.051(7) -0.011(4) 0.006(5) 0.018(3) N7B 0.034(5) 0.036(6) 0.054(4) -0.009(4) 0.012(3) 0.008(3) C39B 0.031(4) 0.050(5) 0.060(6) 0.001(4) 0.006(4) 0.008(4) C40B 0.037(4) 0.068(6) 0.056(6) -0.003(5) 0.010(4) 0.007(4) C41B 0.050(7) 0.051(5) 0.082(9) -0.022(6) 0.031(6) -0.001(5) O4A 0.082(8) 0.203(13) 0.120(9) 0.058(10) 0.062(7) 0.035(8) N8A 0.062(5) 0.035(8) 0.049(5) -0.016(5) 0.018(4) -0.013(7) C42A 0.045(6) 0.145(14) 0.061(7) 0.003(8) 0.016(5) 0.035(7) C43A 0.087(15) 0.082(10) 0.115(18) 0.009(17) -0.008(17) 0.015(8) C44A 0.080(8) 0.078(9) 0.067(11) 0.010(9) 0.027(9) 0.006(7) O4B 0.082(8) 0.203(13) 0.120(9) 0.058(10) 0.062(7) 0.035(8) C42B 0.080(8) 0.078(9) 0.067(11) 0.010(9) 0.027(9) 0.006(7) N8B 0.062(5) 0.035(8) 0.049(5) -0.016(5) 0.018(4) -0.013(7) C43B 0.045(6) 0.145(14) 0.061(7) 0.003(8) 0.016(5) 0.035(7) C44B 0.087(15) 0.082(10) 0.115(18) 0.009(17) -0.008(17) 0.015(8) P1 0.0255(7) 0.0385(8) 0.0196(6) 0.0050(6) 0.0079(5) -0.0075(7) Ru1 0.0238(2) 0.0295(2) 0.01597(19) 0.00133(18) 0.00901(15) 0.0050(2) S1 0.0395(8) 0.0447(9) 0.0290(7) 0.0132(6) 0.0226(6) 0.0159(7) S2 0.0437(8) 0.0320(8) 0.0180(7) 0.0030(5) 0.0075(6) 0.0078(7) _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 C1 O1 1.330(7) . ? C1 C6 1.409(9) . ? C1 C2 1.413(8) . ? C2 C3 1.393(10) . ? C2 H2 0.9500 . ? C3 C4 1.373(12) . ? C3 H3 0.9500 . ? C4 C5 1.363(10) . ? C4 H4 0.9500 . ? C5 C6 1.418(8) . ? C5 H5 0.9500 . ? C6 C7 1.430(8) . ? C7 N1 1.288(7) . ? C7 H7 0.9500 . ? C8A N2 1.317(10) . ? C8A N3A 1.366(10) . ? C8A S1 1.734(9) . ? N3A C9A 1.438(15) . ? N3A H3A 0.8800 . ? C9A C10A 1.478(15) . ? C9A H9A 0.9900 . ? C9A H9B 0.9900 . ? C10A H10A 0.9800 . ? C10A H10B 0.9800 . ? C10A H10C 0.9800 . ? C8B N2 1.311(17) . ? C8B N3B 1.364(17) . ? C8B S1 1.731(16) . ? N3B C9B 1.44(2) . ? N3B H3B 0.8800 . ? C9B C10B 1.48(2) . ? C9B H9C 0.9900 . ? C9B H9D 0.9900 . ? C10B H10D 0.9800 . ? C10B H10E 0.9800 . ? C10B H10F 0.9800 . ? C11 O2 1.360(7) . ? C11 C12 1.394(8) . ? C11 C16 1.403(8) . ? C12 C13 1.381(9) . ? C12 H12 0.9500 . ? C13 C14 1.387(9) . ? C13 H13 0.9500 . ? C14 C15 1.387(8) . ? C14 H14 0.9500 . ? C15 C16 1.405(8) . ? C15 H15 0.9500 . ? C16 C17 1.469(8) . ? C17 N4 1.290(7) . ? C17 H17 0.9500 . ? C18 N5 1.310(7) . ? C18 N6 1.342(7) . ? C18 S2 1.778(6) . ? C19 N6 1.464(7) . ? C19 C20 1.517(8) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.372(8) . ? C21 C26 1.403(8) . ? C21 P1 1.827(5) . ? C22 C23 1.400(8) . ? C22 H22 0.9500 . ? C23 C24 1.366(10) . ? C23 H23 0.9500 . ? C24 C25 1.363(10) . ? C24 H24 0.9500 . ? C25 C26 1.390(9) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.383(10) . ? C27 C32 1.398(10) . ? C27 P1 1.838(6) . ? C28 C29 1.405(9) . ? C28 H28 0.9500 . ? C29 C30 1.382(14) . ? C29 H29 0.9500 . ? C30 C31 1.370(16) . ? C30 H30 0.9500 . ? C31 C32 1.387(12) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.373(9) . ? C33 C34 1.403(8) . ? C33 P1 1.823(6) . ? C34 C35 1.372(10) . ? C34 H34 0.9500 . ? C35 C36 1.359(11) . ? C35 H35 0.9500 . ? C36 C37 1.378(11) . ? C36 H36 0.9500 . ? C37 C38 1.390(10) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? N1 N2 1.413(7) . ? N1 Ru1 2.079(5) . ? N4 N5 1.393(6) . ? N4 Ru1 2.107(5) . ? N6 H6 0.8800 . ? O1 Ru1 2.033(4) . ? O2 H2A 0.8400 . ? O3A C39A 1.259(12) . ? N7A C39A 1.311(10) . ? N7A C40A 1.447(10) . ? N7A C41A 1.466(9) . ? C39A H39A 0.9500 . ? C40A H40A 0.9800 . ? C40A H40B 0.9800 . ? C40A H40C 0.9800 . ? C41A H41A 0.9800 . ? C41A H41B 0.9800 . ? C41A H41C 0.9800 . ? O3B C39B 1.29(2) . ? N7B C39B 1.317(18) . ? N7B C40B 1.446(16) . ? N7B C41B 1.449(16) . ? C39B H39B 0.9500 . ? C40B H40D 0.9800 . ? C40B H40E 0.9800 . ? C40B H40F 0.9800 . ? C41B H41D 0.9800 . ? C41B H41E 0.9800 . ? C41B H41F 0.9800 . ? O4A C42A 1.328(15) . ? N8A C42A 1.329(13) . ? N8A C43A 1.435(12) . ? N8A C44A 1.457(12) . ? C42A H42A 0.9500 . ? C43A H43A 0.9800 . ? C43A H43B 0.9800 . ? C43A H43C 0.9800 . ? C44A H44A 0.9800 . ? C44A H44B 0.9800 . ? C44A H44C 0.9800 . ? O4B C42B 1.293(19) . ? C42B N8B 1.321(18) . ? C42B H42B 0.9500 . ? N8B C43B 1.442(16) . ? N8B C44B 1.450(15) . ? C43B H43D 0.9800 . ? C43B H43E 0.9800 . ? C43B H43F 0.9800 . ? C44B H44D 0.9800 . ? C44B H44E 0.9800 . ? C44B H44F 0.9800 . ? P1 Ru1 2.3270(14) . ? Ru1 S2 2.2743(16) . ? Ru1 S1 2.3581(14) . ? 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 O1 C1 C6 124.3(5) . . ? O1 C1 C2 117.0(6) . . ? C6 C1 C2 118.7(6) . . ? C3 C2 C1 119.6(7) . . ? C3 C2 H2 120.2 . . ? C1 C2 H2 120.2 . . ? C4 C3 C2 122.0(6) . . ? C4 C3 H3 119.0 . . ? C2 C3 H3 119.0 . . ? C5 C4 C3 119.1(7) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? C4 C5 C6 121.8(7) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C1 C6 C5 118.9(5) . . ? C1 C6 C7 124.8(5) . . ? C5 C6 C7 116.2(6) . . ? N1 C7 C6 126.6(6) . . ? N1 C7 H7 116.7 . . ? C6 C7 H7 116.7 . . ? N2 C8A N3A 121.6(10) . . ? N2 C8A S1 124.1(8) . . ? N3A C8A S1 114.0(8) . . ? C8A N3A C9A 123.9(12) . . ? C8A N3A H3A 118.1 . . ? C9A N3A H3A 118.1 . . ? N3A C9A C10A 111.4(12) . . ? N3A C9A H9A 109.3 . . ? C10A C9A H9A 109.3 . . ? N3A C9A H9B 109.3 . . ? C10A C9A H9B 109.3 . . ? H9A C9A H9B 108.0 . . ? N2 C8B N3B 109(2) . . ? N2 C8B S1 124.8(16) . . ? N3B C8B S1 124.2(19) . . ? C8B N3B C9B 128(3) . . ? C8B N3B H3B 115.9 . . ? C9B N3B H3B 115.9 . . ? N3B C9B C10B 111(3) . . ? N3B C9B H9C 109.5 . . ? C10B C9B H9C 109.5 . . ? N3B C9B H9D 109.5 . . ? C10B C9B H9D 109.5 . . ? H9C C9B H9D 108.1 . . ? C9B C10B H10D 109.5 . . ? C9B C10B H10E 109.5 . . ? H10D C10B H10E 109.5 . . ? C9B C10B H10F 109.5 . . ? H10D C10B H10F 109.5 . . ? H10E C10B H10F 109.5 . . ? O2 C11 C12 121.2(6) . . ? O2 C11 C16 118.0(5) . . ? C12 C11 C16 120.8(6) . . ? C13 C12 C11 119.3(6) . . ? C13 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? C12 C13 C14 120.9(6) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C13 C14 C15 120.2(6) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C14 C15 C16 120.0(6) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C11 C16 C15 118.8(5) . . ? C11 C16 C17 116.1(5) . . ? C15 C16 C17 125.0(5) . . ? N4 C17 C16 132.7(5) . . ? N4 C17 H17 113.7 . . ? C16 C17 H17 113.7 . . ? N5 C18 N6 119.3(5) . . ? N5 C18 S2 124.7(4) . . ? N6 C18 S2 116.0(4) . . ? N6 C19 C20 109.8(5) . . ? N6 C19 H19A 109.7 . . ? C20 C19 H19A 109.7 . . ? N6 C19 H19B 109.7 . . ? C20 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 117.5(5) . . ? C22 C21 P1 121.3(4) . . ? C26 C21 P1 121.2(5) . . ? C21 C22 C23 121.2(6) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C24 C23 C22 120.4(6) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C25 C24 C23 119.5(6) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C24 C25 C26 120.7(6) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 120.7(6) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? C28 C27 C32 118.5(7) . . ? C28 C27 P1 121.1(5) . . ? C32 C27 P1 120.4(6) . . ? C27 C28 C29 121.1(8) . . ? C27 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C30 C29 C28 119.6(9) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C31 C30 C29 119.4(8) . . ? C31 C30 H30 120.3 . . ? C29 C30 H30 120.3 . . ? C30 C31 C32 121.6(10) . . ? C30 C31 H31 119.2 . . ? C32 C31 H31 119.2 . . ? C31 C32 C27 119.9(10) . . ? C31 C32 H32 120.1 . . ? C27 C32 H32 120.1 . . ? C38 C33 C34 117.6(6) . . ? C38 C33 P1 124.3(5) . . ? C34 C33 P1 118.0(5) . . ? C35 C34 C33 120.9(7) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C36 C35 C34 120.7(7) . . ? C36 C35 H35 119.7 . . ? C34 C35 H35 119.7 . . ? C35 C36 C37 119.8(7) . . ? C35 C36 H36 120.1 . . ? C37 C36 H36 120.1 . . ? C36 C37 C38 119.8(7) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C33 C38 C37 121.2(7) . . ? C33 C38 H38 119.4 . . ? C37 C38 H38 119.4 . . ? C7 N1 N2 112.4(5) . . ? C7 N1 Ru1 125.0(4) . . ? N2 N1 Ru1 122.6(4) . . ? C8B N2 N1 111.8(12) . . ? C8A N2 N1 113.8(6) . . ? C17 N4 N5 116.7(5) . . ? C17 N4 Ru1 122.1(4) . . ? N5 N4 Ru1 121.1(3) . . ? C18 N5 N4 113.0(4) . . ? C18 N6 C19 121.8(5) . . ? C18 N6 H6 119.1 . . ? C19 N6 H6 119.1 . . ? C1 O1 Ru1 125.9(4) . . ? C11 O2 H2A 109.5 . . ? C39A N7A C40A 122.8(7) . . ? C39A N7A C41A 120.7(8) . . ? C40A N7A C41A 116.6(8) . . ? O3A C39A N7A 126.6(10) . . ? O3A C39A H39A 116.7 . . ? N7A C39A H39A 116.7 . . ? C39B N7B C40B 120(3) . . ? C39B N7B C41B 123(3) . . ? C40B N7B C41B 117.5(19) . . ? O3B C39B N7B 122(2) . . ? O3B C39B H39B 119.2 . . ? N7B C39B H39B 119.2 . . ? C42A N8A C43A 120.0(12) . . ? C42A N8A C44A 121.7(11) . . ? C43A N8A C44A 118.3(11) . . ? O4A C42A N8A 115.7(13) . . ? O4A C42A H42A 122.1 . . ? N8A C42A H42A 122.1 . . ? O4B C42B N8B 122(2) . . ? O4B C42B H42B 118.8 . . ? N8B C42B H42B 118.8 . . ? C42B N8B C43B 133(3) . . ? C42B N8B C44B 106(3) . . ? C43B N8B C44B 116.7(19) . . ? N8B C43B H43D 109.5 . . ? N8B C43B H43E 109.5 . . ? H43D C43B H43E 109.5 . . ? N8B C43B H43F 109.5 . . ? H43D C43B H43F 109.5 . . ? H43E C43B H43F 109.5 . . ? N8B C44B H44D 109.5 . . ? N8B C44B H44E 109.5 . . ? H44D C44B H44E 109.5 . . ? N8B C44B H44F 109.5 . . ? H44D C44B H44F 109.5 . . ? H44E C44B H44F 109.5 . . ? C33 P1 C21 104.4(3) . . ? C33 P1 C27 100.7(3) . . ? C21 P1 C27 102.8(3) . . ? C33 P1 Ru1 113.73(18) . . ? C21 P1 Ru1 114.9(2) . . ? C27 P1 Ru1 118.3(2) . . ? O1 Ru1 N1 89.01(17) . . ? O1 Ru1 N4 83.70(16) . . ? N1 Ru1 N4 92.40(18) . . ? O1 Ru1 S2 98.48(13) . . ? N1 Ru1 S2 169.97(13) . . ? N4 Ru1 S2 81.88(13) . . ? O1 Ru1 P1 93.95(11) . . ? N1 Ru1 P1 91.22(13) . . ? N4 Ru1 P1 175.66(14) . . ? S2 Ru1 P1 94.89(6) . . ? O1 Ru1 S1 166.75(12) . . ? N1 Ru1 S1 80.27(13) . . ? N4 Ru1 S1 88.95(13) . . ? S2 Ru1 S1 91.35(6) . . ? P1 Ru1 S1 94.03(5) . . ? C8B S1 Ru1 97.4(7) . . ? C8A S1 Ru1 98.0(3) . . ? C18 S2 Ru1 97.29(19) . . ? 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 O1 C1 C2 C3 -177.5(7) . . . . ? C6 C1 C2 C3 0.1(10) . . . . ? C1 C2 C3 C4 0.4(13) . . . . ? C2 C3 C4 C5 0.0(13) . . . . ? C3 C4 C5 C6 -1.0(12) . . . . ? O1 C1 C6 C5 176.5(6) . . . . ? C2 C1 C6 C5 -1.0(9) . . . . ? O1 C1 C6 C7 0.8(10) . . . . ? C2 C1 C6 C7 -176.7(6) . . . . ? C4 C5 C6 C1 1.4(10) . . . . ? C4 C5 C6 C7 177.5(6) . . . . ? C1 C6 C7 N1 -8.9(10) . . . . ? C5 C6 C7 N1 175.3(6) . . . . ? N2 C8A N3A C9A 3(3) . . . . ? S1 C8A N3A C9A -171.9(13) . . . . ? C8A N3A C9A C10A 71(2) . . . . ? N2 C8B N3B C9B 26(8) . . . . ? S1 C8B N3B C9B -168(4) . . . . ? C8B N3B C9B C10B -178(5) . . . . ? O2 C11 C12 C13 -179.8(6) . . . . ? C16 C11 C12 C13 0.1(9) . . . . ? C11 C12 C13 C14 -0.1(9) . . . . ? C12 C13 C14 C15 0.0(9) . . . . ? C13 C14 C15 C16 0.0(9) . . . . ? O2 C11 C16 C15 179.8(5) . . . . ? C12 C11 C16 C15 -0.2(9) . . . . ? O2 C11 C16 C17 -4.7(8) . . . . ? C12 C11 C16 C17 175.4(5) . . . . ? C14 C15 C16 C11 0.1(9) . . . . ? C14 C15 C16 C17 -175.0(5) . . . . ? C11 C16 C17 N4 175.4(6) . . . . ? C15 C16 C17 N4 -9.4(11) . . . . ? C26 C21 C22 C23 -0.9(10) . . . . ? P1 C21 C22 C23 177.4(5) . . . . ? C21 C22 C23 C24 0.7(11) . . . . ? C22 C23 C24 C25 0.5(12) . . . . ? C23 C24 C25 C26 -1.4(14) . . . . ? C24 C25 C26 C21 1.2(15) . . . . ? C22 C21 C26 C25 0.0(12) . . . . ? P1 C21 C26 C25 -178.3(7) . . . . ? C32 C27 C28 C29 -0.3(10) . . . . ? P1 C27 C28 C29 -179.7(5) . . . . ? C27 C28 C29 C30 2.3(11) . . . . ? C28 C29 C30 C31 -2.5(13) . . . . ? C29 C30 C31 C32 0.8(15) . . . . ? C30 C31 C32 C27 1.3(15) . . . . ? C28 C27 C32 C31 -1.5(11) . . . . ? P1 C27 C32 C31 177.9(7) . . . . ? C38 C33 C34 C35 1.8(10) . . . . ? P1 C33 C34 C35 178.0(5) . . . . ? C33 C34 C35 C36 0.5(11) . . . . ? C34 C35 C36 C37 -1.7(11) . . . . ? C35 C36 C37 C38 0.4(11) . . . . ? C34 C33 C38 C37 -3.0(10) . . . . ? P1 C33 C38 C37 -179.0(5) . . . . ? C36 C37 C38 C33 2.0(11) . . . . ? C6 C7 N1 N2 175.8(5) . . . . ? C6 C7 N1 Ru1 -3.6(8) . . . . ? N3B C8B N2 C8A 85(7) . . . . ? S1 C8B N2 C8A -81(6) . . . . ? N3B C8B N2 N1 -174(4) . . . . ? S1 C8B N2 N1 21(6) . . . . ? N3A C8A N2 C8B -97(5) . . . . ? S1 C8A N2 C8B 78(5) . . . . ? N3A C8A N2 N1 179.5(15) . . . . ? S1 C8A N2 N1 -6.1(19) . . . . ? C7 N1 N2 C8B 163(3) . . . . ? Ru1 N1 N2 C8B -18(3) . . . . ? C7 N1 N2 C8A 176.8(11) . . . . ? Ru1 N1 N2 C8A -3.7(12) . . . . ? C16 C17 N4 N5 -2.3(9) . . . . ? C16 C17 N4 Ru1 -178.9(5) . . . . ? N6 C18 N5 N4 -178.1(5) . . . . ? S2 C18 N5 N4 4.3(7) . . . . ? C17 N4 N5 C18 -168.2(5) . . . . ? Ru1 N4 N5 C18 8.4(6) . . . . ? N5 C18 N6 C19 4.0(9) . . . . ? S2 C18 N6 C19 -178.2(5) . . . . ? C20 C19 N6 C18 169.4(6) . . . . ? C6 C1 O1 Ru1 18.8(8) . . . . ? C2 C1 O1 Ru1 -163.7(4) . . . . ? C40A N7A C39A O3A 0.7(19) . . . . ? C41A N7A C39A O3A -177.6(13) . . . . ? C40B N7B C39B O3B 5(10) . . . . ? C41B N7B C39B O3B -179(7) . . . . ? C43A N8A C42A O4A -163(3) . . . . ? C44A N8A C42A O4A 17(2) . . . . ? O4B C42B N8B C43B 20(10) . . . . ? O4B C42B N8B C44B 174(6) . . . . ? C38 C33 P1 C21 -23.7(6) . . . . ? C34 C33 P1 C21 160.4(5) . . . . ? C38 C33 P1 C27 -130.1(6) . . . . ? C34 C33 P1 C27 54.0(5) . . . . ? C38 C33 P1 Ru1 102.3(5) . . . . ? C34 C33 P1 Ru1 -73.6(5) . . . . ? C22 C21 P1 C33 134.1(6) . . . . ? C26 C21 P1 C33 -47.6(7) . . . . ? C22 C21 P1 C27 -121.1(6) . . . . ? C26 C21 P1 C27 57.2(7) . . . . ? C22 C21 P1 Ru1 8.9(6) . . . . ? C26 C21 P1 Ru1 -172.9(6) . . . . ? C28 C27 P1 C33 -147.7(5) . . . . ? C32 C27 P1 C33 32.9(6) . . . . ? C28 C27 P1 C21 104.7(5) . . . . ? C32 C27 P1 C21 -74.7(6) . . . . ? C28 C27 P1 Ru1 -23.2(6) . . . . ? C32 C27 P1 Ru1 157.4(5) . . . . ? C1 O1 Ru1 N1 -22.6(5) . . . . ? C1 O1 Ru1 N4 -115.2(5) . . . . ? C1 O1 Ru1 S2 164.1(4) . . . . ? C1 O1 Ru1 P1 68.5(5) . . . . ? C1 O1 Ru1 S1 -58.5(7) . . . . ? C7 N1 Ru1 O1 15.3(5) . . . . ? N2 N1 Ru1 O1 -164.1(4) . . . . ? C7 N1 Ru1 N4 98.9(5) . . . . ? N2 N1 Ru1 N4 -80.5(4) . . . . ? C7 N1 Ru1 S2 153.8(6) . . . . ? N2 N1 Ru1 S2 -25.6(11) . . . . ? C7 N1 Ru1 P1 -78.7(5) . . . . ? N2 N1 Ru1 P1 101.9(4) . . . . ? C7 N1 Ru1 S1 -172.6(5) . . . . ? N2 N1 Ru1 S1 8.1(4) . . . . ? C17 N4 Ru1 O1 64.0(5) . . . . ? N5 N4 Ru1 O1 -112.4(4) . . . . ? C17 N4 Ru1 N1 -24.7(5) . . . . ? N5 N4 Ru1 N1 158.8(4) . . . . ? C17 N4 Ru1 S2 163.5(5) . . . . ? N5 N4 Ru1 S2 -12.9(4) . . . . ? C17 N4 Ru1 S1 -104.9(4) . . . . ? N5 N4 Ru1 S1 78.6(4) . . . . ? C33 P1 Ru1 O1 -84.2(2) . . . . ? C21 P1 Ru1 O1 36.1(3) . . . . ? C27 P1 Ru1 O1 157.9(3) . . . . ? C33 P1 Ru1 N1 4.9(2) . . . . ? C21 P1 Ru1 N1 125.1(3) . . . . ? C27 P1 Ru1 N1 -113.0(3) . . . . ? C33 P1 Ru1 S2 176.9(2) . . . . ? C21 P1 Ru1 S2 -62.8(2) . . . . ? C27 P1 Ru1 S2 59.1(2) . . . . ? C33 P1 Ru1 S1 85.2(2) . . . . ? C21 P1 Ru1 S1 -154.5(2) . . . . ? C27 P1 Ru1 S1 -32.6(2) . . . . ? N2 C8B S1 C8A 80(6) . . . . ? N3B C8B S1 C8A -83(8) . . . . ? N2 C8B S1 Ru1 -14(5) . . . . ? N3B C8B S1 Ru1 -177(5) . . . . ? N2 C8A S1 C8B -77(5) . . . . ? N3A C8A S1 C8B 98(5) . . . . ? N2 C8A S1 Ru1 10.8(17) . . . . ? N3A C8A S1 Ru1 -174.5(14) . . . . ? O1 Ru1 S1 C8B 38(2) . . . . ? N1 Ru1 S1 C8B 2(2) . . . . ? N4 Ru1 S1 C8B 95(2) . . . . ? S2 Ru1 S1 C8B 176(2) . . . . ? P1 Ru1 S1 C8B -89(2) . . . . ? O1 Ru1 S1 C8A 28.3(9) . . . . ? N1 Ru1 S1 C8A -8.1(7) . . . . ? N4 Ru1 S1 C8A 84.5(7) . . . . ? S2 Ru1 S1 C8A 166.3(7) . . . . ? P1 Ru1 S1 C8A -98.7(7) . . . . ? N5 C18 S2 Ru1 -12.4(5) . . . . ? N6 C18 S2 Ru1 169.9(4) . . . . ? O1 Ru1 S2 C18 93.1(2) . . . . ? N1 Ru1 S2 C18 -44.8(8) . . . . ? N4 Ru1 S2 C18 10.8(2) . . . . ? P1 Ru1 S2 C18 -172.13(19) . . . . ? S1 Ru1 S2 C18 -77.96(19) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3A H3A O4A 0.88 2.06 2.923(19) 167.9 . N3B H3B O4B 0.88 2.27 2.96(5) 135.0 . N6 H6 N2 0.88 2.16 3.038(7) 174.8 1_545 O2 H2A O3A 0.84 1.83 2.669(14) 177.7 1_565 O2 H2A O3B 0.84 1.85 2.68(7) 167.1 1_565 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.364 _refine_diff_density_min -1.526 _refine_diff_density_rms 0.118