# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef 'web_deposit_cif_file_0_DingNini_1314953792.cif.cif' _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? _publ_contact_author_name 'T. S. Andy Hor' _publ_contact_author_email andyhor@nus.edu.sg _publ_contact_author_address ; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category FM _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER SECTION ABSTRACT ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_address ; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore ; ; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore Institute of Materials Research and Engineering, Agency for Science, Technology and Research, 3 Research Link, S117602, Singapore ; '' '' _publ_section_synopsis ; ENTER SYNOPSIS ; loop_ _publ_author_name N.Ding W.-H.Zhang T.S.A.Hor #============================================================================== data_RuMe0 _database_code_depnum_ccdc_archive 'CCDC 842690' #TrackingRef 'web_deposit_cif_file_0_DingNini_1314953792.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H39 Br2 N P2 Ru S' _chemical_formula_weight 960.67 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' P P 0.1023 0.0942 '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' Br Br -0.2901 2.4595 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.5506(9) _cell_length_b 22.4113(14) _cell_length_c 24.7481(15) _cell_angle_alpha 90.00 _cell_angle_beta 96.027(2) _cell_angle_gamma 90.00 _cell_volume 8025.7(9) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3058 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 21.00 _exptl_crystal_description 'Thin Plate' _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.590 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3856 _exptl_absorpt_coefficient_mu 2.548 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.4606 _exptl_absorpt_correction_T_max 0.9049 _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57253 _diffrn_reflns_av_R_equivalents 0.0952 _diffrn_reflns_av_sigmaI/netI 0.1184 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 27.50 _reflns_number_total 18387 _reflns_number_gt 9159 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] 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 18387 _refine_ls_number_parameters 975 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.1387 _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_ref 0.1244 _refine_ls_wR_factor_gt 0.1025 _refine_ls_goodness_of_fit_ref 0.906 _refine_ls_restrained_S_all 0.906 _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 Ru1 Ru 0.62328(3) 0.16245(2) 0.753180(18) 0.03116(12) Uani 1 1 d . . . Ru2 Ru 0.12751(3) -0.018474(19) 0.752355(18) 0.03106(12) Uani 1 1 d D . . Br1 Br 0.79325(4) 0.17199(3) 0.73889(2) 0.04543(17) Uani 1 1 d . A . Br2 Br 0.60625(4) 0.27969(3) 0.74642(2) 0.04660(17) Uani 1 1 d . A . Br3 Br 0.11441(4) -0.13518(3) 0.74180(3) 0.04632(17) Uani 1 1 d . B . Br4 Br 0.29834(4) -0.02706(3) 0.73951(2) 0.04268(16) Uani 1 1 d . B . P1 P 0.59436(10) 0.15800(7) 0.65382(6) 0.0378(4) Uani 1 1 d . A . P2 P 0.66931(11) 0.17349(7) 0.84994(6) 0.0389(4) Uani 1 1 d . A . P3 P 0.09659(10) -0.01189(7) 0.65437(6) 0.0390(4) Uani 1 1 d . B . P4 P 0.17774(11) -0.03188(7) 0.84950(6) 0.0388(4) Uani 1 1 d . B . S1 S 0.74528(10) 0.03557(7) 0.74515(6) 0.0414(4) Uani 1 1 d . . . S2 S 0.25123(10) 0.10867(7) 0.75600(6) 0.0418(4) Uani 1 1 d . . . N1 N 0.5839(3) 0.0368(2) 0.77222(18) 0.0355(11) Uani 1 1 d D . . N2 N 0.0819(3) 0.1073(2) 0.76563(18) 0.0381(11) Uani 1 1 d D . . C1 C 0.6465(3) 0.0753(2) 0.7577(2) 0.0319(13) Uani 1 1 d . A . C2 C 0.6959(4) -0.0326(3) 0.7600(2) 0.0383(14) Uani 1 1 d . A . C3 C 0.7318(5) -0.0899(3) 0.7587(2) 0.0546(17) Uani 1 1 d . . . H3 H 0.7911 -0.0965 0.7492 0.066 Uiso 1 1 calc R A . C4 C 0.6780(5) -0.1361(3) 0.7717(2) 0.0516(17) Uani 1 1 d . A . H4 H 0.7011 -0.1748 0.7710 0.062 Uiso 1 1 calc R . . C5 C 0.5897(5) -0.1271(3) 0.7860(3) 0.0588(19) Uani 1 1 d . . . H5 H 0.5548 -0.1597 0.7950 0.071 Uiso 1 1 calc R A . C6 C 0.5523(4) -0.0708(3) 0.7873(2) 0.0496(16) Uani 1 1 d . A . H6 H 0.4929 -0.0648 0.7969 0.059 Uiso 1 1 calc R . . C7 C 0.6066(4) -0.0236(3) 0.7737(2) 0.0365(14) Uani 1 1 d . A . C8 C 0.4970(5) 0.0600(4) 0.7878(4) 0.043(3) Uani 0.765(11) 1 d PD A 3 H8A H 0.4873 0.0456 0.8238 0.051 Uiso 0.765(11) 1 calc PR A 3 H8B H 0.4461 0.0460 0.7625 0.051 Uiso 0.765(11) 1 calc PR A 3 C9 C 0.4993(5) 0.1274(3) 0.7878(3) 0.037(2) Uani 0.765(11) 1 d PD A 3 H9 H 0.5235 0.1466 0.8194 0.044 Uiso 0.765(11) 1 calc PR A 3 C10 C 0.4692(5) 0.1608(4) 0.7458(3) 0.047(3) Uani 0.765(11) 1 d PD A 3 H10A H 0.4446 0.1430 0.7135 0.056 Uiso 0.765(11) 1 calc PR A 3 H10B H 0.4726 0.2022 0.7484 0.056 Uiso 0.765(11) 1 calc PR A 3 C8A C 0.4903(12) 0.0599(15) 0.7708(17) 0.045 Uiso 0.235(11) 1 d PD A 4 H8A1 H 0.4729 0.0615 0.8075 0.054 Uiso 0.235(11) 1 calc PR A 4 H8A2 H 0.4483 0.0327 0.7501 0.054 Uiso 0.235(11) 1 calc PR A 4 C9A C 0.4799(19) 0.1221(10) 0.7454(12) 0.045 Uiso 0.235(11) 1 d PD A 4 H9A H 0.4750 0.1247 0.7077 0.054 Uiso 0.235(11) 1 calc PR A 4 C10A C 0.477(2) 0.1718(12) 0.7727(13) 0.045 Uiso 0.235(11) 1 d PD A 4 H10C H 0.4822 0.1710 0.8105 0.054 Uiso 0.235(11) 1 calc PR A 4 H10D H 0.4710 0.2081 0.7544 0.054 Uiso 0.235(11) 1 calc PR A 4 C11 C 0.1498(3) 0.0685(2) 0.7580(2) 0.0321(13) Uani 1 1 d . B . C12 C 0.1970(4) 0.1772(3) 0.7667(2) 0.0369(14) Uani 1 1 d . B . C13 C 0.2340(4) 0.2337(3) 0.7722(3) 0.0520(17) Uani 1 1 d . . . H13 H 0.2962 0.2403 0.7688 0.062 Uiso 1 1 calc R B . C14 C 0.1771(4) 0.2800(3) 0.7827(2) 0.0500(17) Uani 1 1 d . B . H14 H 0.2009 0.3184 0.7864 0.060 Uiso 1 1 calc R . . C15 C 0.0855(5) 0.2704(3) 0.7879(2) 0.0543(17) Uani 1 1 d . . . H15 H 0.0485 0.3026 0.7953 0.065 Uiso 1 1 calc R B . C16 C 0.0469(4) 0.2148(3) 0.7826(2) 0.0472(16) Uani 1 1 d . B . H16 H -0.0152 0.2085 0.7865 0.057 Uiso 1 1 calc R . . C17 C 0.1051(4) 0.1679(2) 0.7710(2) 0.0377(14) Uani 1 1 d . B . C18 C -0.0069(5) 0.0833(4) 0.7776(5) 0.030(3) Uani 0.525(10) 1 d PDU B 1 H18A H -0.0536 0.0910 0.7475 0.036 Uiso 0.525(10) 1 calc PR B 1 H18B H -0.0260 0.1024 0.8098 0.036 Uiso 0.525(10) 1 calc PR B 1 C19 C 0.0029(6) 0.0170(4) 0.7869(4) 0.039(3) Uani 0.525(10) 1 d PDU B 1 H19 H 0.0311 0.0038 0.8202 0.046 Uiso 0.525(10) 1 calc PR B 1 C20 C -0.0263(5) -0.0227(5) 0.7506(5) 0.038(3) Uani 0.525(10) 1 d PDU B 1 H20A H -0.0548 -0.0107 0.7170 0.045 Uiso 0.525(10) 1 calc PR B 1 H20B H -0.0186 -0.0632 0.7583 0.045 Uiso 0.525(10) 1 calc PR B 1 C18A C -0.0121(7) 0.0843(6) 0.7558(7) 0.045 Uiso 0.475(10) 1 d PD B 2 H18C H -0.0448 0.1060 0.7258 0.054 Uiso 0.475(10) 1 calc PR B 2 H18D H -0.0439 0.0912 0.7878 0.054 Uiso 0.475(10) 1 calc PR B 2 C19A C -0.0147(6) 0.0179(5) 0.7427(5) 0.045 Uiso 0.475(10) 1 d PD B 2 H19A H -0.0185 0.0060 0.7065 0.054 Uiso 0.475(10) 1 calc PR B 2 C20A C -0.0118(7) -0.0231(7) 0.7808(6) 0.045 Uiso 0.475(10) 1 d PD B 2 H20C H -0.0081 -0.0119 0.8172 0.054 Uiso 0.475(10) 1 calc PR B 2 H20D H -0.0136 -0.0633 0.7714 0.054 Uiso 0.475(10) 1 calc PR B 2 C1A C 0.6114(4) 0.0816(3) 0.6299(2) 0.0418(15) Uani 1 1 d . . . C2A C 0.6934(5) 0.0650(3) 0.6092(3) 0.0592(18) Uani 1 1 d . A . H2A H 0.7371 0.0939 0.6033 0.071 Uiso 1 1 calc R . . C3A C 0.7098(6) 0.0065(3) 0.5977(3) 0.074(2) Uani 1 1 d . . . H3A H 0.7650 -0.0040 0.5844 0.089 Uiso 1 1 calc R A . C4A C 0.6473(6) -0.0364(4) 0.6054(3) 0.077(2) Uani 1 1 d . A . H4A H 0.6586 -0.0758 0.5965 0.093 Uiso 1 1 calc R . . C5A C 0.5667(6) -0.0214(3) 0.6265(3) 0.072(2) Uani 1 1 d . . . H5A H 0.5239 -0.0508 0.6324 0.086 Uiso 1 1 calc R A . C6A C 0.5493(5) 0.0372(3) 0.6389(3) 0.0588(18) Uani 1 1 d . A . H6A H 0.4948 0.0469 0.6534 0.071 Uiso 1 1 calc R . . C1B C 0.4786(4) 0.1777(3) 0.6202(2) 0.0494(17) Uani 1 1 d . . . C2B C 0.4346(5) 0.1441(4) 0.5785(3) 0.075(2) Uani 1 1 d . A . H2B H 0.4611 0.1088 0.5679 0.090 Uiso 1 1 calc R . . C3B C 0.3508(6) 0.1632(4) 0.5526(3) 0.089(3) Uani 1 1 d . . . H3B H 0.3209 0.1405 0.5246 0.107 Uiso 1 1 calc R A . C4B C 0.3119(5) 0.2148(4) 0.5678(3) 0.088(3) Uani 1 1 d . A . H4B H 0.2555 0.2271 0.5502 0.106 Uiso 1 1 calc R . . C5B C 0.3545(5) 0.2483(4) 0.6082(3) 0.084(3) Uani 1 1 d . . . H5B H 0.3278 0.2838 0.6180 0.101 Uiso 1 1 calc R A . C6B C 0.4376(4) 0.2300(3) 0.6350(3) 0.0603(19) Uani 1 1 d . A . H6B H 0.4662 0.2529 0.6632 0.072 Uiso 1 1 calc R . . C1C C 0.6632(4) 0.2038(3) 0.6109(2) 0.0421(15) Uani 1 1 d . . . C2C C 0.6553(6) 0.1937(4) 0.5552(3) 0.082(3) Uani 1 1 d . A . H2C H 0.6173 0.1633 0.5401 0.099 Uiso 1 1 calc R . . C3C C 0.7043(7) 0.2290(4) 0.5222(3) 0.107(4) Uani 1 1 d . . . H3C H 0.6993 0.2213 0.4851 0.129 Uiso 1 1 calc R A . C4C C 0.7586(6) 0.2738(4) 0.5421(3) 0.081(2) Uani 1 1 d . A . H4C H 0.7908 0.2970 0.5192 0.097 Uiso 1 1 calc R . . C5C C 0.7656(5) 0.2848(3) 0.5966(3) 0.0582(18) Uani 1 1 d . . . H5C H 0.8032 0.3156 0.6113 0.070 Uiso 1 1 calc R A . C6C C 0.7162(4) 0.2497(3) 0.6306(2) 0.0467(16) Uani 1 1 d . A . H6C H 0.7202 0.2583 0.6675 0.056 Uiso 1 1 calc R . . C1D C 0.5884(4) 0.2116(3) 0.8916(2) 0.0451(16) Uani 1 1 d . . . C2D C 0.5150(5) 0.2449(3) 0.8680(3) 0.0572(18) Uani 1 1 d . A . H2D H 0.5051 0.2482 0.8304 0.069 Uiso 1 1 calc R . . C3D C 0.4560(5) 0.2734(3) 0.9000(3) 0.0614(19) Uani 1 1 d . . . H3D H 0.4059 0.2947 0.8835 0.074 Uiso 1 1 calc R A . C4D C 0.4696(6) 0.2710(3) 0.9548(3) 0.070(2) Uani 1 1 d . A . H4D H 0.4294 0.2902 0.9759 0.084 Uiso 1 1 calc R . . C5D C 0.5442(6) 0.2396(4) 0.9786(3) 0.080(2) Uani 1 1 d . . . H5D H 0.5555 0.2387 1.0163 0.096 Uiso 1 1 calc R A . C6D C 0.6022(5) 0.2095(3) 0.9477(3) 0.070(2) Uani 1 1 d . A . H6D H 0.6513 0.1876 0.9647 0.084 Uiso 1 1 calc R . . C1E C 0.7772(4) 0.2134(3) 0.8737(2) 0.0451(16) Uani 1 1 d . . . C2E C 0.8305(5) 0.1973(3) 0.9220(3) 0.066(2) Uani 1 1 d . A . H2E H 0.8153 0.1636 0.9411 0.079 Uiso 1 1 calc R . . C3E C 0.9069(5) 0.2323(4) 0.9415(3) 0.076(2) Uani 1 1 d . . . H3E H 0.9418 0.2221 0.9738 0.091 Uiso 1 1 calc R A . C4E C 0.9299(5) 0.2812(4) 0.9130(3) 0.071(2) Uani 1 1 d . A . H4E H 0.9812 0.3040 0.9256 0.085 Uiso 1 1 calc R . . C5E C 0.8779(4) 0.2967(3) 0.8662(3) 0.0569(18) Uani 1 1 d . . . H5E H 0.8939 0.3299 0.8467 0.068 Uiso 1 1 calc R A . C6E C 0.8021(4) 0.2634(3) 0.8477(3) 0.0534(17) Uani 1 1 d . A . H6E H 0.7663 0.2754 0.8162 0.064 Uiso 1 1 calc R . . C1F C 0.6876(5) 0.1002(3) 0.8827(2) 0.0492(17) Uani 1 1 d . . . C2F C 0.7689(6) 0.0694(3) 0.8767(3) 0.069(2) Uani 1 1 d . A . H2F H 0.8150 0.0874 0.8590 0.083 Uiso 1 1 calc R . . C3F C 0.7817(7) 0.0122(4) 0.8967(3) 0.092(3) Uani 1 1 d . . . H3F H 0.8367 -0.0078 0.8929 0.111 Uiso 1 1 calc R A . C4F C 0.7142(9) -0.0151(4) 0.9220(4) 0.111(4) Uani 1 1 d . A . H4F H 0.7226 -0.0539 0.9351 0.133 Uiso 1 1 calc R . . C5F C 0.6346(7) 0.0147(4) 0.9279(3) 0.096(3) Uani 1 1 d . . . H5F H 0.5887 -0.0041 0.9451 0.115 Uiso 1 1 calc R A . C6F C 0.6204(6) 0.0718(3) 0.9094(3) 0.070(2) Uani 1 1 d . A . H6F H 0.5659 0.0915 0.9146 0.085 Uiso 1 1 calc R . . C1G C 0.0608(4) 0.0637(3) 0.6325(2) 0.0454(15) Uani 1 1 d . . . C2G C 0.1230(5) 0.1100(3) 0.6351(2) 0.0537(17) Uani 1 1 d . B . H2G H 0.1856 0.1019 0.6436 0.064 Uiso 1 1 calc R . . C3G C 0.0949(6) 0.1684(3) 0.6255(3) 0.071(2) Uani 1 1 d . . . H3G H 0.1383 0.1990 0.6276 0.085 Uiso 1 1 calc R B . C4G C 0.0035(6) 0.1807(3) 0.6129(3) 0.082(3) Uani 1 1 d . B . H4G H -0.0155 0.2200 0.6067 0.098 Uiso 1 1 calc R . . C5G C -0.0600(5) 0.1363(4) 0.6095(4) 0.095(3) Uani 1 1 d . . . H5G H -0.1224 0.1451 0.6015 0.114 Uiso 1 1 calc R B . C6G C -0.0319(5) 0.0773(3) 0.6181(3) 0.080(2) Uani 1 1 d . B . H6G H -0.0753 0.0468 0.6141 0.097 Uiso 1 1 calc R . . C1H C 0.1918(4) -0.0318(3) 0.6153(2) 0.0456(16) Uani 1 1 d . . . C2H C 0.2330(5) 0.0048(3) 0.5791(2) 0.063(2) Uani 1 1 d . B . H2H H 0.2126 0.0438 0.5735 0.076 Uiso 1 1 calc R . . C3H C 0.3032(6) -0.0164(4) 0.5515(3) 0.082(3) Uani 1 1 d . . . H3H H 0.3299 0.0088 0.5278 0.099 Uiso 1 1 calc R B . C4H C 0.3349(6) -0.0730(5) 0.5580(3) 0.089(3) Uani 1 1 d . B . H4H H 0.3824 -0.0866 0.5388 0.107 Uiso 1 1 calc R . . C5H C 0.2958(6) -0.1096(4) 0.5932(3) 0.082(2) Uani 1 1 d . . . H5H H 0.3165 -0.1487 0.5978 0.099 Uiso 1 1 calc R B . C6H C 0.2268(5) -0.0895(3) 0.6217(3) 0.065(2) Uani 1 1 d . B . H6H H 0.2024 -0.1151 0.6461 0.078 Uiso 1 1 calc R . . C1I C 0.0039(4) -0.0576(3) 0.6174(2) 0.0418(15) Uani 1 1 d . . . C2I C -0.0043(5) -0.0549(3) 0.5611(3) 0.066(2) Uani 1 1 d . B . H2I H 0.0366 -0.0318 0.5436 0.079 Uiso 1 1 calc R . . C3I C -0.0738(6) -0.0868(4) 0.5310(3) 0.078(2) Uani 1 1 d . . . H3I H -0.0789 -0.0850 0.4932 0.094 Uiso 1 1 calc R B . C4I C -0.1340(5) -0.1203(3) 0.5559(3) 0.074(2) Uani 1 1 d . B . H4I H -0.1808 -0.1413 0.5355 0.089 Uiso 1 1 calc R . . C5I C -0.1255(4) -0.1232(3) 0.6115(3) 0.065(2) Uani 1 1 d . . . H5I H -0.1671 -0.1460 0.6290 0.078 Uiso 1 1 calc R B . C6I C -0.0562(4) -0.0928(3) 0.6417(3) 0.0506(16) Uani 1 1 d . B . H6I H -0.0501 -0.0962 0.6793 0.061 Uiso 1 1 calc R . . C1J C 0.2067(5) 0.0408(3) 0.8806(2) 0.0483(17) Uani 1 1 d . . . C2J C 0.1384(5) 0.0789(3) 0.8943(3) 0.068(2) Uani 1 1 d . B . H2J H 0.0782 0.0647 0.8935 0.082 Uiso 1 1 calc R . . C3J C 0.1569(7) 0.1375(4) 0.9092(3) 0.082(3) Uani 1 1 d . . . H3J H 0.1100 0.1625 0.9184 0.099 Uiso 1 1 calc R B . C4J C 0.2451(9) 0.1579(4) 0.9101(3) 0.098(3) Uani 1 1 d . B . H4J H 0.2579 0.1976 0.9186 0.118 Uiso 1 1 calc R . . C5J C 0.3154(8) 0.1209(5) 0.8987(3) 0.099(3) Uani 1 1 d . . . H5J H 0.3760 0.1347 0.9016 0.119 Uiso 1 1 calc R B . C6J C 0.2954(6) 0.0636(4) 0.8830(3) 0.075(2) Uani 1 1 d . B . H6J H 0.3429 0.0392 0.8736 0.090 Uiso 1 1 calc R . . C1K C 0.0954(4) -0.0641(3) 0.8934(2) 0.0459(16) Uani 1 1 d . . . C2K C 0.0974(5) -0.0483(3) 0.9474(3) 0.067(2) Uani 1 1 d . B . H2K H 0.1400 -0.0203 0.9622 0.081 Uiso 1 1 calc R . . C3K C 0.0350(6) -0.0744(4) 0.9796(3) 0.080(2) Uani 1 1 d . . . H3K H 0.0371 -0.0636 1.0160 0.096 Uiso 1 1 calc R B . C4K C -0.0280(6) -0.1147(4) 0.9595(3) 0.079(2) Uani 1 1 d . B . H4K H -0.0698 -0.1311 0.9814 0.095 Uiso 1 1 calc R . . C5K C -0.0292(5) -0.1315(3) 0.9051(3) 0.074(2) Uani 1 1 d . . . H5K H -0.0716 -0.1597 0.8904 0.089 Uiso 1 1 calc R B . C6K C 0.0325(5) -0.1063(3) 0.8733(3) 0.0613(19) Uani 1 1 d . B . H6K H 0.0315 -0.1182 0.8372 0.074 Uiso 1 1 calc R . . C1L C 0.2810(4) -0.0776(3) 0.8723(2) 0.0447(16) Uani 1 1 d . . . C2L C 0.3296(5) -0.0675(3) 0.9223(3) 0.067(2) Uani 1 1 d . B . H2L H 0.3096 -0.0387 0.9455 0.081 Uiso 1 1 calc R . . C3L C 0.4087(5) -0.1008(4) 0.9379(3) 0.085(3) Uani 1 1 d . . . H3L H 0.4435 -0.0929 0.9708 0.102 Uiso 1 1 calc R B . C4L C 0.4353(5) -0.1448(4) 0.9050(3) 0.074(2) Uani 1 1 d . B . H4L H 0.4885 -0.1667 0.9154 0.088 Uiso 1 1 calc R . . C5L C 0.3847(4) -0.1569(3) 0.8572(3) 0.0581(18) Uani 1 1 d . . . H5L H 0.4019 -0.1881 0.8356 0.070 Uiso 1 1 calc R B . C6L C 0.3075(4) -0.1230(3) 0.8405(2) 0.0482(16) Uani 1 1 d . B . H6L H 0.2734 -0.1311 0.8074 0.058 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 Ru1 0.0243(2) 0.0277(2) 0.0417(3) 0.0002(2) 0.00463(19) 0.0022(2) Ru2 0.0248(2) 0.0256(2) 0.0429(3) -0.0019(2) 0.0042(2) -0.0018(2) Br1 0.0305(3) 0.0454(4) 0.0607(4) 0.0006(3) 0.0061(3) 0.0011(3) Br2 0.0465(4) 0.0341(3) 0.0595(4) 0.0013(3) 0.0073(3) 0.0060(3) Br3 0.0419(4) 0.0313(3) 0.0658(4) -0.0039(3) 0.0056(3) -0.0026(3) Br4 0.0315(3) 0.0423(4) 0.0544(4) -0.0034(3) 0.0049(3) -0.0003(3) P1 0.0343(9) 0.0335(9) 0.0445(9) -0.0007(8) -0.0011(7) -0.0002(7) P2 0.0423(9) 0.0326(9) 0.0419(9) 0.0020(8) 0.0051(7) 0.0005(7) P3 0.0369(9) 0.0333(9) 0.0453(9) 0.0039(8) -0.0029(7) -0.0051(7) P4 0.0416(9) 0.0351(9) 0.0408(9) -0.0034(8) 0.0099(7) -0.0015(7) S1 0.0329(8) 0.0349(8) 0.0578(10) 0.0074(8) 0.0108(7) 0.0070(7) S2 0.0281(8) 0.0328(8) 0.0647(10) -0.0036(8) 0.0068(7) -0.0035(7) N1 0.029(3) 0.028(3) 0.049(3) 0.000(2) 0.003(2) 0.001(2) N2 0.027(3) 0.030(3) 0.058(3) 0.001(2) 0.008(2) -0.003(2) C1 0.031(3) 0.032(3) 0.031(3) -0.003(3) -0.001(2) 0.002(3) C2 0.035(3) 0.037(4) 0.042(3) 0.001(3) -0.001(3) 0.002(3) C3 0.061(4) 0.033(4) 0.072(5) -0.001(4) 0.014(4) 0.007(3) C4 0.059(4) 0.034(4) 0.060(4) -0.003(3) -0.003(3) 0.017(3) C5 0.059(5) 0.037(4) 0.080(5) 0.014(4) 0.003(4) -0.010(4) C6 0.043(4) 0.040(4) 0.065(4) 0.005(3) 0.006(3) -0.001(3) C7 0.046(4) 0.030(3) 0.033(3) 0.000(3) 0.004(3) -0.001(3) C8 0.017(4) 0.045(5) 0.068(8) 0.003(5) 0.009(4) -0.001(4) C9 0.030(4) 0.029(5) 0.053(6) -0.010(4) 0.008(4) -0.008(4) C10 0.033(5) 0.045(6) 0.063(6) 0.007(6) 0.010(5) -0.015(4) C11 0.025(3) 0.033(3) 0.039(3) 0.004(3) 0.002(2) -0.002(3) C12 0.038(3) 0.033(3) 0.038(3) -0.004(3) 0.001(3) 0.002(3) C13 0.040(4) 0.038(4) 0.078(5) -0.009(4) 0.009(3) -0.011(3) C14 0.060(4) 0.029(3) 0.063(4) -0.008(3) 0.018(3) -0.011(3) C15 0.063(5) 0.027(4) 0.074(5) -0.002(3) 0.013(4) 0.012(3) C16 0.040(4) 0.037(4) 0.065(4) -0.003(3) 0.011(3) -0.003(3) C17 0.041(4) 0.029(3) 0.044(4) 0.002(3) 0.009(3) -0.004(3) C18 0.010(5) 0.035(6) 0.046(7) 0.003(6) 0.015(5) 0.006(4) C19 0.033(6) 0.021(6) 0.065(8) 0.002(6) 0.017(5) 0.000(5) C20 0.021(5) 0.036(7) 0.056(7) 0.003(6) 0.002(5) 0.003(5) C1A 0.051(4) 0.037(4) 0.036(3) -0.002(3) -0.007(3) 0.001(3) C2A 0.060(5) 0.050(4) 0.069(5) -0.001(4) 0.011(4) -0.003(4) C3A 0.091(6) 0.048(5) 0.084(6) -0.012(4) 0.014(5) 0.018(5) C4A 0.110(7) 0.048(5) 0.073(5) -0.013(4) 0.001(5) 0.013(5) C5A 0.102(7) 0.032(4) 0.077(5) 0.003(4) -0.009(5) -0.019(4) C6A 0.063(5) 0.050(4) 0.063(4) 0.006(4) 0.004(4) -0.006(4) C1B 0.039(4) 0.051(4) 0.055(4) 0.013(3) -0.010(3) -0.001(3) C2B 0.071(5) 0.079(6) 0.066(5) -0.002(4) -0.034(4) 0.005(4) C3B 0.086(7) 0.082(7) 0.089(6) 0.011(5) -0.037(5) -0.003(5) C4B 0.046(5) 0.108(8) 0.102(7) 0.030(6) -0.031(4) 0.007(5) C5B 0.066(6) 0.072(6) 0.110(7) 0.020(5) -0.011(5) 0.024(5) C6B 0.046(4) 0.058(5) 0.072(5) -0.001(4) -0.012(3) 0.006(4) C1C 0.045(4) 0.039(4) 0.041(4) -0.002(3) 0.000(3) 0.001(3) C2C 0.121(7) 0.079(6) 0.045(4) -0.007(4) 0.001(4) -0.040(5) C3C 0.186(10) 0.110(8) 0.030(4) -0.006(5) 0.028(5) -0.062(7) C4C 0.106(7) 0.079(6) 0.060(5) -0.002(5) 0.020(4) -0.025(5) C5C 0.064(5) 0.050(4) 0.060(4) 0.003(4) 0.005(4) -0.010(4) C6C 0.053(4) 0.046(4) 0.041(4) -0.001(3) 0.006(3) -0.008(3) C1D 0.050(4) 0.043(4) 0.044(4) -0.003(3) 0.013(3) -0.009(3) C2D 0.063(5) 0.061(5) 0.050(4) 0.004(4) 0.017(3) -0.001(4) C3D 0.054(4) 0.048(4) 0.086(6) 0.003(4) 0.023(4) 0.000(4) C4D 0.089(6) 0.052(5) 0.076(6) -0.008(4) 0.043(5) -0.007(4) C5D 0.116(7) 0.073(6) 0.058(5) -0.002(4) 0.037(5) 0.009(5) C6D 0.084(6) 0.068(5) 0.059(5) -0.002(4) 0.012(4) 0.009(4) C1E 0.041(4) 0.049(4) 0.044(4) -0.006(3) -0.001(3) 0.009(3) C2E 0.069(5) 0.066(5) 0.058(4) 0.001(4) -0.016(4) -0.008(4) C3E 0.068(5) 0.083(6) 0.068(5) -0.013(5) -0.026(4) -0.010(5) C4E 0.052(5) 0.076(6) 0.081(6) -0.018(5) -0.006(4) -0.019(4) C5E 0.049(4) 0.052(4) 0.071(5) 0.005(4) 0.009(4) 0.000(4) C6E 0.042(4) 0.062(5) 0.055(4) -0.006(4) 0.000(3) 0.000(4) C1F 0.075(5) 0.034(4) 0.037(3) 0.002(3) -0.003(3) 0.007(4) C2F 0.092(6) 0.055(5) 0.056(5) 0.005(4) -0.011(4) 0.008(5) C3F 0.139(9) 0.060(6) 0.072(6) -0.003(5) -0.018(6) 0.036(6) C4F 0.213(14) 0.046(6) 0.067(6) 0.006(5) -0.008(7) 0.006(7) C5F 0.143(9) 0.062(6) 0.086(6) 0.020(5) 0.024(6) -0.027(6) C6F 0.106(6) 0.056(5) 0.053(4) 0.004(4) 0.021(4) -0.019(5) C1G 0.040(4) 0.041(4) 0.054(4) 0.009(3) 0.000(3) -0.008(3) C2G 0.066(5) 0.044(4) 0.051(4) 0.002(3) 0.005(3) -0.008(4) C3G 0.091(6) 0.056(5) 0.067(5) 0.006(4) 0.016(4) -0.013(5) C4G 0.108(7) 0.046(5) 0.095(6) 0.030(5) 0.034(5) 0.014(5) C5G 0.053(5) 0.058(5) 0.173(9) 0.048(6) 0.010(5) 0.005(4) C6G 0.070(6) 0.054(5) 0.115(6) 0.030(5) 0.000(5) -0.012(4) C1H 0.041(4) 0.063(5) 0.032(3) -0.006(3) 0.000(3) -0.010(3) C2H 0.079(5) 0.061(5) 0.051(4) 0.007(4) 0.011(4) 0.002(4) C3H 0.089(6) 0.106(8) 0.058(5) -0.004(5) 0.036(4) -0.010(6) C4H 0.093(7) 0.107(8) 0.072(6) -0.027(6) 0.032(5) 0.018(6) C5H 0.097(7) 0.074(6) 0.080(6) -0.021(5) 0.024(5) 0.004(5) C6H 0.079(5) 0.056(5) 0.062(5) -0.002(4) 0.018(4) 0.004(4) C1I 0.043(4) 0.034(3) 0.046(4) 0.004(3) -0.008(3) 0.003(3) C2I 0.070(5) 0.071(5) 0.050(4) 0.014(4) -0.019(4) -0.021(4) C3I 0.086(6) 0.080(6) 0.061(5) -0.001(5) -0.028(4) -0.007(5) C4I 0.056(5) 0.055(5) 0.101(6) -0.018(5) -0.038(5) 0.000(4) C5I 0.041(4) 0.043(4) 0.107(6) 0.009(4) -0.014(4) -0.012(3) C6I 0.045(4) 0.037(4) 0.068(4) 0.009(3) -0.005(3) -0.003(3) C1J 0.075(5) 0.042(4) 0.029(3) -0.004(3) 0.008(3) -0.015(4) C2J 0.089(6) 0.049(5) 0.068(5) -0.010(4) 0.009(4) -0.001(4) C3J 0.145(9) 0.055(5) 0.051(5) -0.012(4) 0.024(5) 0.016(6) C4J 0.175(12) 0.064(6) 0.058(5) -0.009(5) 0.019(7) -0.035(7) C5J 0.141(9) 0.097(8) 0.061(5) -0.018(5) 0.021(6) -0.056(7) C6J 0.099(6) 0.067(5) 0.063(5) -0.023(4) 0.028(4) -0.033(5) C1K 0.056(4) 0.042(4) 0.043(4) 0.000(3) 0.019(3) 0.005(3) C2K 0.071(5) 0.076(6) 0.057(5) 0.000(4) 0.017(4) -0.010(4) C3K 0.102(7) 0.078(6) 0.067(5) 0.008(5) 0.042(5) 0.001(5) C4K 0.092(6) 0.069(6) 0.085(6) 0.019(5) 0.048(5) 0.002(5) C5K 0.080(6) 0.060(5) 0.087(6) 0.009(5) 0.032(5) -0.018(4) C6K 0.075(5) 0.048(4) 0.065(4) -0.002(4) 0.028(4) -0.011(4) C1L 0.042(4) 0.052(4) 0.041(4) 0.012(3) 0.009(3) 0.003(3) C2L 0.061(5) 0.093(6) 0.047(4) -0.011(4) 0.000(4) 0.017(4) C3L 0.070(6) 0.124(8) 0.057(5) 0.007(5) -0.007(4) 0.016(6) C4L 0.055(5) 0.086(6) 0.079(6) 0.027(5) 0.006(4) 0.014(5) C5L 0.055(4) 0.059(5) 0.060(4) 0.012(4) 0.005(4) 0.008(4) C6L 0.054(4) 0.041(4) 0.049(4) 0.008(3) 0.004(3) -0.004(3) _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 C1 1.984(5) . ? Ru1 C9 2.220(7) . ? Ru1 C10 2.230(8) . ? Ru1 C10A 2.24(3) . ? Ru1 C9A 2.26(3) . ? Ru1 P2 2.4306(16) . ? Ru1 P1 2.4528(15) . ? Ru1 Br1 2.5438(7) . ? Ru1 Br2 2.6429(8) . ? Ru2 C11 1.979(5) . ? Ru2 C19A 2.214(8) . ? Ru2 C20A 2.217(8) . ? Ru2 C19 2.232(7) . ? Ru2 C20 2.236(7) . ? Ru2 P3 2.4239(16) . ? Ru2 P4 2.4568(16) . ? Ru2 Br4 2.5461(7) . ? Ru2 Br3 2.6334(8) . ? P1 C1A 1.836(6) . ? P1 C1C 1.847(6) . ? P1 C1B 1.853(6) . ? P2 C1F 1.839(6) . ? P2 C1E 1.848(6) . ? P2 C1D 1.853(6) . ? P3 C1H 1.827(6) . ? P3 C1G 1.837(6) . ? P3 C1I 1.856(6) . ? P4 C1J 1.832(6) . ? P4 C1K 1.847(6) . ? P4 C1L 1.857(6) . ? S1 C2 1.744(6) . ? S1 C1 1.746(5) . ? S2 C11 1.734(5) . ? S2 C12 1.760(6) . ? N1 C1 1.331(6) . ? N1 C7 1.393(7) . ? N1 C8A 1.454(10) . ? N1 C8 1.457(6) . ? N2 C11 1.344(6) . ? N2 C17 1.403(7) . ? N2 C18A 1.457(9) . ? N2 C18 1.458(7) . ? C2 C3 1.389(8) . ? C2 C7 1.391(7) . ? C3 C4 1.357(8) . ? C4 C5 1.384(8) . ? C5 C6 1.374(8) . ? C6 C7 1.383(8) . ? C8 C9 1.511(8) . ? C9 C10 1.317(7) . ? C8A C9A 1.529(10) . ? C9A C10A 1.307(10) . ? C12 C17 1.369(7) . ? C12 C13 1.377(8) . ? C13 C14 1.368(8) . ? C14 C15 1.369(8) . ? C15 C16 1.366(8) . ? C16 C17 1.398(7) . ? C18 C19 1.508(8) . ? C19 C20 1.305(9) . ? C18A C19A 1.523(9) . ? C19A C20A 1.316(9) . ? C1A C6A 1.379(8) . ? C1A C2A 1.397(8) . ? C2A C3A 1.369(9) . ? C3A C4A 1.350(10) . ? C4A C5A 1.374(10) . ? C5A C6A 1.377(9) . ? C1B C2B 1.378(8) . ? C1B C6B 1.381(9) . ? C2B C3B 1.386(9) . ? C3B C4B 1.357(11) . ? C4B C5B 1.349(10) . ? C5B C6B 1.379(8) . ? C1C C6C 1.345(8) . ? C1C C2C 1.389(8) . ? C2C C3C 1.387(10) . ? C3C C4C 1.341(10) . ? C4C C5C 1.365(8) . ? C5C C6C 1.403(8) . ? C1D C2D 1.381(8) . ? C1D C6D 1.384(8) . ? C2D C3D 1.384(8) . ? C3D C4D 1.349(9) . ? C4D C5D 1.373(10) . ? C5D C6D 1.374(9) . ? C1E C6E 1.361(8) . ? C1E C2E 1.402(8) . ? C2E C3E 1.403(9) . ? C3E C4E 1.363(10) . ? C4E C5E 1.361(9) . ? C5E C6E 1.370(8) . ? C1F C6F 1.390(9) . ? C1F C2F 1.392(9) . ? C2F C3F 1.379(10) . ? C3F C4F 1.365(12) . ? C4F C5F 1.358(12) . ? C5F C6F 1.367(10) . ? C1G C2G 1.373(8) . ? C1G C6G 1.393(9) . ? C2G C3G 1.385(9) . ? C3G C4G 1.363(10) . ? C4G C5G 1.356(10) . ? C5G C6G 1.392(10) . ? C1H C6H 1.393(9) . ? C1H C2H 1.395(8) . ? C2H C3H 1.372(9) . ? C3H C4H 1.352(10) . ? C4H C5H 1.363(10) . ? C5H C6H 1.362(9) . ? C1I C6I 1.363(8) . ? C1I C2I 1.387(8) . ? C2I C3I 1.389(9) . ? C3I C4I 1.352(10) . ? C4I C5I 1.371(9) . ? C5I C6I 1.371(8) . ? C1J C2J 1.378(9) . ? C1J C6J 1.384(9) . ? C2J C3J 1.384(10) . ? C3J C4J 1.360(11) . ? C4J C5J 1.368(12) . ? C5J C6J 1.364(10) . ? C1K C6K 1.374(8) . ? C1K C2K 1.378(8) . ? C2K C3K 1.399(9) . ? C3K C4K 1.345(10) . ? C4K C5K 1.397(9) . ? C5K C6K 1.375(8) . ? C1L C6L 1.366(8) . ? C1L C2L 1.378(8) . ? C2L C3L 1.391(9) . ? C3L C4L 1.361(10) . ? C4L C5L 1.353(9) . ? C5L C6L 1.383(8) . ? 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 C1 Ru1 C9 76.7(2) . . ? C1 Ru1 C10 98.8(3) . . ? C9 Ru1 C10 34.4(2) . . ? C1 Ru1 C10A 103.9(8) . . ? C9 Ru1 C10A 28.5(9) . . ? C10 Ru1 C10A 18.3(7) . . ? C1 Ru1 C9A 76.2(6) . . ? C9 Ru1 C9A 27.4(7) . . ? C10 Ru1 C9A 22.6(6) . . ? C10A Ru1 C9A 33.8(4) . . ? C1 Ru1 P2 90.99(14) . . ? C9 Ru1 P2 78.9(2) . . ? C10 Ru1 P2 104.7(2) . . ? C10A Ru1 P2 86.9(8) . . ? C9A Ru1 P2 106.3(7) . . ? C1 Ru1 P1 91.52(14) . . ? C9 Ru1 P1 108.1(2) . . ? C10 Ru1 P1 81.5(2) . . ? C10A Ru1 P1 98.9(8) . . ? C9A Ru1 P1 80.7(7) . . ? P2 Ru1 P1 172.92(6) . . ? C1 Ru1 Br1 85.88(15) . . ? C9 Ru1 Br1 157.62(18) . . ? C10 Ru1 Br1 166.8(2) . . ? C10A Ru1 Br1 168.8(6) . . ? C9A Ru1 Br1 157.3(6) . . ? P2 Ru1 Br1 87.54(4) . . ? P1 Ru1 Br1 86.04(4) . . ? C1 Ru1 Br2 175.51(15) . . ? C9 Ru1 Br2 107.54(18) . . ? C10 Ru1 Br2 85.7(2) . . ? C10A Ru1 Br2 80.5(8) . . ? C9A Ru1 Br2 108.2(6) . . ? P2 Ru1 Br2 88.59(4) . . ? P1 Ru1 Br2 88.39(4) . . ? Br1 Ru1 Br2 89.64(2) . . ? C11 Ru2 C19A 77.8(4) . . ? C11 Ru2 C20A 99.9(4) . . ? C19A Ru2 C20A 34.5(3) . . ? C11 Ru2 C19 75.9(3) . . ? C19A Ru2 C19 28.6(4) . . ? C20A Ru2 C19 24.2(4) . . ? C11 Ru2 C20 101.5(3) . . ? C19A Ru2 C20 24.7(4) . . ? C20A Ru2 C20 19.5(4) . . ? C19 Ru2 C20 34.0(2) . . ? C11 Ru2 P3 91.26(15) . . ? C19A Ru2 P3 78.2(3) . . ? C20A Ru2 P3 103.9(4) . . ? C19 Ru2 P3 106.8(3) . . ? C20 Ru2 P3 84.4(3) . . ? C11 Ru2 P4 91.26(15) . . ? C19A Ru2 P4 109.3(3) . . ? C20A Ru2 P4 82.6(3) . . ? C19 Ru2 P4 80.7(3) . . ? C20 Ru2 P4 102.0(3) . . ? P3 Ru2 P4 172.46(6) . . ? C11 Ru2 Br4 85.89(15) . . ? C19A Ru2 Br4 158.1(3) . . ? C20A Ru2 Br4 166.7(3) . . ? C19 Ru2 Br4 156.7(2) . . ? C20 Ru2 Br4 169.3(3) . . ? P3 Ru2 Br4 87.75(4) . . ? P4 Ru2 Br4 85.35(4) . . ? C11 Ru2 Br3 174.31(15) . . ? C19A Ru2 Br3 107.3(3) . . ? C20A Ru2 Br3 85.7(4) . . ? C19 Ru2 Br3 109.8(2) . . ? C20 Ru2 Br3 83.9(3) . . ? P3 Ru2 Br3 87.56(4) . . ? P4 Ru2 Br3 89.23(4) . . ? Br4 Ru2 Br3 88.51(2) . . ? C1A P1 C1C 103.5(3) . . ? C1A P1 C1B 103.0(3) . . ? C1C P1 C1B 97.5(3) . . ? C1A P1 Ru1 110.27(18) . . ? C1C P1 Ru1 120.51(19) . . ? C1B P1 Ru1 119.6(2) . . ? C1F P2 C1E 102.3(3) . . ? C1F P2 C1D 103.8(3) . . ? C1E P2 C1D 99.7(3) . . ? C1F P2 Ru1 110.84(19) . . ? C1E P2 Ru1 120.0(2) . . ? C1D P2 Ru1 118.0(2) . . ? C1H P3 C1G 106.0(3) . . ? C1H P3 C1I 99.0(3) . . ? C1G P3 C1I 101.2(3) . . ? C1H P3 Ru2 116.34(19) . . ? C1G P3 Ru2 111.6(2) . . ? C1I P3 Ru2 120.6(2) . . ? C1J P4 C1K 103.6(3) . . ? C1J P4 C1L 102.7(3) . . ? C1K P4 C1L 99.2(3) . . ? C1J P4 Ru2 109.53(19) . . ? C1K P4 Ru2 118.6(2) . . ? C1L P4 Ru2 120.84(19) . . ? C2 S1 C1 92.5(3) . . ? C11 S2 C12 93.0(3) . . ? C1 N1 C7 118.0(5) . . ? C1 N1 C8A 115.3(13) . . ? C7 N1 C8A 124.4(15) . . ? C1 N1 C8 118.5(5) . . ? C7 N1 C8 123.4(5) . . ? C8A N1 C8 16.7(18) . . ? C11 N2 C17 117.8(4) . . ? C11 N2 C18A 116.0(7) . . ? C17 N2 C18A 124.8(7) . . ? C11 N2 C18 118.1(5) . . ? C17 N2 C18 123.2(6) . . ? C18A N2 C18 21.3(7) . . ? N1 C1 S1 108.5(4) . . ? N1 C1 Ru1 122.4(4) . . ? S1 C1 Ru1 129.1(3) . . ? C3 C2 C7 120.2(6) . . ? C3 C2 S1 129.9(5) . . ? C7 C2 S1 109.9(4) . . ? C4 C3 C2 118.2(6) . . ? C3 C4 C5 121.5(6) . . ? C6 C5 C4 121.4(6) . . ? C5 C6 C7 117.3(6) . . ? C6 C7 C2 121.4(5) . . ? C6 C7 N1 127.6(5) . . ? C2 C7 N1 111.0(5) . . ? N1 C8 C9 109.7(6) . . ? C10 C9 C8 124.3(9) . . ? C10 C9 Ru1 73.2(4) . . ? C8 C9 Ru1 111.9(5) . . ? C9 C10 Ru1 72.4(4) . . ? N1 C8A C9A 113(2) . . ? C10A C9A C8A 125(3) . . ? C10A C9A Ru1 71.9(18) . . ? C8A C9A Ru1 106.2(19) . . ? C9A C10A Ru1 74.3(18) . . ? N2 C11 S2 108.0(4) . . ? N2 C11 Ru2 122.0(4) . . ? S2 C11 Ru2 130.0(3) . . ? C17 C12 C13 120.5(6) . . ? C17 C12 S2 109.6(4) . . ? C13 C12 S2 129.9(5) . . ? C14 C13 C12 118.5(6) . . ? C13 C14 C15 120.9(6) . . ? C16 C15 C14 121.9(6) . . ? C15 C16 C17 117.0(6) . . ? C12 C17 C16 121.3(5) . . ? C12 C17 N2 111.6(5) . . ? C16 C17 N2 127.1(5) . . ? N2 C18 C19 108.8(7) . . ? C20 C19 C18 123.3(12) . . ? C20 C19 Ru2 73.2(4) . . ? C18 C19 Ru2 111.1(6) . . ? C19 C20 Ru2 72.8(4) . . ? N2 C18A C19A 112.5(10) . . ? C20A C19A C18A 122.1(15) . . ? C20A C19A Ru2 72.9(5) . . ? C18A C19A Ru2 109.6(8) . . ? C19A C20A Ru2 72.6(5) . . ? C6A C1A C2A 117.8(6) . . ? C6A C1A P1 120.5(5) . . ? C2A C1A P1 121.1(5) . . ? C3A C2A C1A 120.4(7) . . ? C4A C3A C2A 121.2(8) . . ? C3A C4A C5A 119.6(7) . . ? C4A C5A C6A 120.1(7) . . ? C5A C6A C1A 120.9(7) . . ? C2B C1B C6B 118.8(6) . . ? C2B C1B P1 122.3(6) . . ? C6B C1B P1 118.7(5) . . ? C1B C2B C3B 119.7(8) . . ? C4B C3B C2B 120.5(8) . . ? C5B C4B C3B 120.5(7) . . ? C4B C5B C6B 120.2(8) . . ? C5B C6B C1B 120.4(7) . . ? C6C C1C C2C 118.0(6) . . ? C6C C1C P1 122.8(5) . . ? C2C C1C P1 119.1(5) . . ? C3C C2C C1C 119.8(7) . . ? C4C C3C C2C 122.0(7) . . ? C3C C4C C5C 118.6(7) . . ? C4C C5C C6C 120.0(6) . . ? C1C C6C C5C 121.5(6) . . ? C2D C1D C6D 117.9(6) . . ? C2D C1D P2 121.5(5) . . ? C6D C1D P2 120.6(5) . . ? C1D C2D C3D 120.4(6) . . ? C4D C3D C2D 121.5(7) . . ? C3D C4D C5D 118.5(7) . . ? C4D C5D C6D 121.1(7) . . ? C5D C6D C1D 120.6(7) . . ? C6E C1E C2E 117.6(6) . . ? C6E C1E P2 120.5(5) . . ? C2E C1E P2 121.5(5) . . ? C1E C2E C3E 119.8(7) . . ? C4E C3E C2E 120.1(7) . . ? C5E C4E C3E 119.9(7) . . ? C4E C5E C6E 120.2(7) . . ? C1E C6E C5E 122.3(6) . . ? C6F C1F C2F 118.1(6) . . ? C6F C1F P2 122.9(6) . . ? C2F C1F P2 118.8(5) . . ? C3F C2F C1F 120.4(8) . . ? C4F C3F C2F 120.4(9) . . ? C5F C4F C3F 119.4(9) . . ? C4F C5F C6F 121.7(9) . . ? C5F C6F C1F 120.0(8) . . ? C2G C1G C6G 117.5(6) . . ? C2G C1G P3 121.2(5) . . ? C6G C1G P3 121.0(5) . . ? C1G C2G C3G 121.6(7) . . ? C4G C3G C2G 119.6(7) . . ? C5G C4G C3G 120.5(8) . . ? C4G C5G C6G 120.0(8) . . ? C5G C6G C1G 120.6(7) . . ? C6H C1H C2H 116.3(6) . . ? C6H C1H P3 117.1(5) . . ? C2H C1H P3 126.7(6) . . ? C3H C2H C1H 120.5(7) . . ? C4H C3H C2H 121.9(8) . . ? C3H C4H C5H 118.7(8) . . ? C6H C5H C4H 120.8(8) . . ? C5H C6H C1H 121.9(7) . . ? C6I C1I C2I 118.4(6) . . ? C6I C1I P3 124.7(5) . . ? C2I C1I P3 116.9(5) . . ? C1I C2I C3I 119.9(7) . . ? C4I C3I C2I 120.7(7) . . ? C3I C4I C5I 119.4(7) . . ? C4I C5I C6I 120.4(7) . . ? C1I C6I C5I 121.2(6) . . ? C2J C1J C6J 117.0(7) . . ? C2J C1J P4 120.9(5) . . ? C6J C1J P4 121.2(6) . . ? C1J C2J C3J 121.9(8) . . ? C4J C3J C2J 118.7(9) . . ? C3J C4J C5J 121.2(9) . . ? C6J C5J C4J 119.2(10) . . ? C5J C6J C1J 122.0(8) . . ? C6K C1K C2K 118.2(6) . . ? C6K C1K P4 120.3(5) . . ? C2K C1K P4 121.4(5) . . ? C1K C2K C3K 119.8(7) . . ? C4K C3K C2K 121.8(7) . . ? C3K C4K C5K 118.5(7) . . ? C6K C5K C4K 119.9(7) . . ? C1K C6K C5K 121.7(7) . . ? C6L C1L C2L 119.3(6) . . ? C6L C1L P4 120.3(5) . . ? C2L C1L P4 120.3(5) . . ? C1L C2L C3L 119.5(7) . . ? C4L C3L C2L 120.1(7) . . ? C5L C4L C3L 120.3(7) . . ? C4L C5L C6L 120.1(7) . . ? C1L C6L C5L 120.4(6) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.721 _refine_diff_density_min -0.617 _refine_diff_density_rms 0.109 data_RuMe1 _database_code_depnum_ccdc_archive 'CCDC 842691' #TrackingRef 'web_deposit_cif_file_0_DingNini_1314953792.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H34 Br Cl N O2 P Ru S' _chemical_formula_weight 780.09 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' P P 0.1023 0.0942 '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' Ru Ru -1.2594 0.8363 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 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 10.2071(12) _cell_length_b 14.9002(18) _cell_length_c 20.374(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.004(3) _cell_angle_gamma 90.00 _cell_volume 3068.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 901 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 27.02 _exptl_crystal_description BLOCK _exptl_crystal_colour ORANGE _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.689 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 2.056 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6840 _exptl_absorpt_correction_T_max 0.8866 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21534 _diffrn_reflns_av_R_equivalents 0.0419 _diffrn_reflns_av_sigmaI/netI 0.0481 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 27.49 _reflns_number_total 7041 _reflns_number_gt 5825 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+5.2020P] 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 7041 _refine_ls_number_parameters 417 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.0575 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1336 _refine_ls_wR_factor_gt 0.1273 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.069 _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 Ru1 Ru 0.36169(3) 0.65457(2) 0.218368(15) 0.01526(10) Uani 1 1 d . . . Br1 Br 0.39998(4) 0.75874(3) 0.32297(2) 0.02356(12) Uani 1 1 d . . . P1 P 0.13564(10) 0.65572(7) 0.20785(5) 0.0157(2) Uani 1 1 d . . . S1 S 0.33917(10) 0.64701(7) 0.05412(5) 0.0181(2) Uani 1 1 d . . . N1 N 0.3571(3) 0.5071(2) 0.12429(17) 0.0178(7) Uani 1 1 d . . . O1 O 0.4028(3) 0.77409(19) 0.16549(14) 0.0201(6) Uani 1 1 d . . . O2 O 0.5681(3) 0.68992(19) 0.20714(15) 0.0224(6) Uani 1 1 d . . . C1 C 0.3498(4) 0.5960(3) 0.1316(2) 0.0166(8) Uani 1 1 d . . . C2 C 0.3374(4) 0.5433(3) 0.0137(2) 0.0188(8) Uani 1 1 d . . . C3 C 0.3281(4) 0.5250(3) -0.0542(2) 0.0234(9) Uani 1 1 d . . . H3 H 0.3232 0.5720 -0.0859 0.028 Uiso 1 1 calc R . . C4 C 0.3262(4) 0.4361(3) -0.0736(2) 0.0244(9) Uani 1 1 d . . . H4 H 0.3180 0.4219 -0.1194 0.029 Uiso 1 1 calc R . . C5 C 0.3363(4) 0.3668(3) -0.0270(2) 0.0263(10) Uani 1 1 d . . . H5 H 0.3350 0.3064 -0.0419 0.032 Uiso 1 1 calc R . . C6 C 0.3482(4) 0.3837(3) 0.0406(2) 0.0214(9) Uani 1 1 d . . . H6 H 0.3564 0.3365 0.0722 0.026 Uiso 1 1 calc R . . C7 C 0.3474(4) 0.4738(3) 0.0595(2) 0.0181(8) Uani 1 1 d . . . C8 C 0.3627(4) 0.4538(3) 0.1855(2) 0.0201(8) Uani 1 1 d . . . H8A H 0.4202 0.4007 0.1835 0.024 Uiso 1 1 calc R . . H8B H 0.2732 0.4332 0.1919 0.024 Uiso 1 1 calc R . . C9 C 0.4197(4) 0.5160(3) 0.2420(2) 0.0187(8) Uani 1 1 d . . . C10 C 0.3384(4) 0.5444(3) 0.2878(2) 0.0202(8) Uani 1 1 d . . . H10A H 0.3814 0.5525 0.3341 0.024 Uiso 1 1 calc R . . H10B H 0.2497 0.5165 0.2844 0.024 Uiso 1 1 calc R . . C11 C 0.5681(4) 0.5088(3) 0.2609(2) 0.0245(9) Uani 1 1 d . . . H11A H 0.5986 0.5558 0.2931 0.037 Uiso 1 1 calc R . . H11B H 0.6114 0.5161 0.2212 0.037 Uiso 1 1 calc R . . H11C H 0.5902 0.4498 0.2806 0.037 Uiso 1 1 calc R . . C12 C 0.5267(4) 0.7601(3) 0.1763(2) 0.0213(9) Uani 1 1 d . . . C13 C 0.6213(5) 0.8257(3) 0.1530(3) 0.0299(10) Uani 1 1 d . . . H13A H 0.7122 0.8045 0.1657 0.045 Uiso 1 1 calc R . . H13B H 0.6106 0.8844 0.1733 0.045 Uiso 1 1 calc R . . H13C H 0.6030 0.8313 0.1046 0.045 Uiso 1 1 calc R . . C1A C 0.0555(4) 0.5544(3) 0.1706(2) 0.0168(8) Uani 1 1 d . . . C2A C 0.0619(4) 0.5326(3) 0.1045(2) 0.0172(8) Uani 1 1 d . . . H2A H 0.0978 0.5748 0.0769 0.021 Uiso 1 1 calc R . . C3A C 0.0170(4) 0.4508(3) 0.0784(2) 0.0195(8) Uani 1 1 d . . . H3A H 0.0247 0.4366 0.0337 0.023 Uiso 1 1 calc R . . C4A C -0.0390(4) 0.3896(3) 0.1172(2) 0.0234(9) Uani 1 1 d . . . H4A H -0.0698 0.3334 0.0993 0.028 Uiso 1 1 calc R . . C5A C -0.0499(5) 0.4106(3) 0.1821(2) 0.0265(10) Uani 1 1 d . . . H5A H -0.0900 0.3691 0.2086 0.032 Uiso 1 1 calc R . . C6A C -0.0028(4) 0.4920(3) 0.2092(2) 0.0212(9) Uani 1 1 d . . . H6A H -0.0102 0.5055 0.2541 0.025 Uiso 1 1 calc R . . C1B C 0.0440(4) 0.6696(3) 0.2791(2) 0.0184(8) Uani 1 1 d . . . C2B C 0.1006(4) 0.6539(3) 0.3443(2) 0.0200(8) Uani 1 1 d . . . H2B H 0.1927 0.6419 0.3541 0.024 Uiso 1 1 calc R . . C3B C 0.0222(5) 0.6556(3) 0.3954(2) 0.0225(9) Uani 1 1 d . . . H3B H 0.0613 0.6446 0.4398 0.027 Uiso 1 1 calc R . . C4B C -0.1117(5) 0.6731(3) 0.3819(2) 0.0269(10) Uani 1 1 d . . . H4B H -0.1642 0.6741 0.4169 0.032 Uiso 1 1 calc R . . C5B C -0.1695(4) 0.6893(3) 0.3175(2) 0.0256(9) Uani 1 1 d . . . H5B H -0.2615 0.7017 0.3082 0.031 Uiso 1 1 calc R . . C6B C -0.0918(4) 0.6872(3) 0.2663(2) 0.0226(9) Uani 1 1 d . . . H6B H -0.1317 0.6979 0.2220 0.027 Uiso 1 1 calc R . . C1C C 0.0709(4) 0.7491(3) 0.1539(2) 0.0171(8) Uani 1 1 d . . . C2C C 0.1306(4) 0.8327(3) 0.1667(2) 0.0208(9) Uani 1 1 d . . . H2C H 0.2051 0.8386 0.1999 0.025 Uiso 1 1 calc R . . C3C C 0.0809(5) 0.9075(3) 0.1307(2) 0.0275(10) Uani 1 1 d . . . H3C H 0.1208 0.9645 0.1402 0.033 Uiso 1 1 calc R . . C4C C -0.0248(5) 0.8999(3) 0.0818(2) 0.0288(10) Uani 1 1 d . . . H4C H -0.0575 0.9513 0.0571 0.035 Uiso 1 1 calc R . . C5C C -0.0839(5) 0.8173(3) 0.0683(2) 0.0256(9) Uani 1 1 d . . . H5C H -0.1571 0.8119 0.0341 0.031 Uiso 1 1 calc R . . C6C C -0.0366(4) 0.7416(3) 0.1046(2) 0.0204(8) Uani 1 1 d . . . H6C H -0.0781 0.6851 0.0954 0.024 Uiso 1 1 calc R . . C1S C 0.3919(17) 0.9234(9) 0.0449(6) 0.073(3) Uani 0.50 1 d PD A 1 H1SA H 0.4784 0.9481 0.0647 0.088 Uiso 0.50 1 calc PR A 1 H1SB H 0.3551 0.8879 0.0791 0.088 Uiso 0.50 1 calc PR A 1 Cl1 Cl 0.4129(9) 0.8537(4) -0.0236(4) 0.120(2) Uani 0.50 1 d PD A 1 Cl2 Cl 0.2822(6) 1.0122(4) 0.0169(4) 0.122(2) Uani 0.50 1 d PD A 1 C1X C 0.4451(11) 0.9731(8) 0.0027(7) 0.073(3) Uani 0.50 1 d PGDU B -2 C2X C 0.4583(11) 1.0573(9) 0.0323(6) 0.062(3) Uani 0.50 1 d PGU B -2 H2XA H 0.3969 1.0764 0.0604 0.075 Uiso 0.50 1 calc PR B -2 C3X C 0.5614(12) 1.1134(7) 0.0207(5) 0.069(3) Uani 0.50 1 d PGU B -2 H3XA H 0.5704 1.1710 0.0410 0.083 Uiso 0.50 1 calc PR B -2 C4X C 0.6513(10) 1.0855(8) -0.0204(6) 0.064(3) Uani 0.50 1 d PGU B -2 H4XA H 0.7217 1.1239 -0.0283 0.076 Uiso 0.50 1 calc PR B -2 C5X C 0.6381(9) 1.0013(8) -0.0500(5) 0.061(3) Uani 0.50 1 d PGU B -2 H5XA H 0.6995 0.9822 -0.0781 0.073 Uiso 0.50 1 calc PR B -2 C6X C 0.5350(11) 0.9451(7) -0.0385(6) 0.067(3) Uani 0.50 1 d PGU B -2 H6XA H 0.5259 0.8876 -0.0587 0.081 Uiso 0.50 1 calc PR B -2 C7X C 0.3226(15) 0.9174(14) 0.0088(12) 0.082(4) Uani 0.50 1 d PDU B -2 H7XA H 0.2707 0.9467 0.0397 0.123 Uiso 0.50 1 calc PR B -2 H7XB H 0.3494 0.8575 0.0255 0.123 Uiso 0.50 1 calc PR B -2 H7XC H 0.2689 0.9119 -0.0348 0.123 Uiso 0.50 1 calc PR B -2 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 0.01927(17) 0.01373(16) 0.01368(17) -0.00131(11) 0.00547(12) -0.00163(12) Br1 0.0314(2) 0.0215(2) 0.0188(2) -0.00550(16) 0.00713(17) -0.00758(17) P1 0.0208(5) 0.0155(5) 0.0120(5) -0.0007(4) 0.0063(4) -0.0018(4) S1 0.0218(5) 0.0186(5) 0.0154(5) -0.0001(4) 0.0079(4) -0.0006(4) N1 0.0209(17) 0.0177(16) 0.0153(17) -0.0028(13) 0.0048(13) -0.0032(13) O1 0.0257(15) 0.0168(14) 0.0195(15) -0.0013(11) 0.0093(12) -0.0022(12) O2 0.0230(15) 0.0190(14) 0.0265(16) -0.0046(12) 0.0077(13) -0.0021(12) C1 0.0157(18) 0.0157(18) 0.019(2) 0.0001(15) 0.0052(15) 0.0001(15) C2 0.0195(19) 0.021(2) 0.018(2) -0.0055(15) 0.0074(15) -0.0017(16) C3 0.020(2) 0.032(2) 0.019(2) -0.0033(17) 0.0060(16) -0.0009(18) C4 0.019(2) 0.036(2) 0.020(2) -0.0087(18) 0.0081(16) -0.0019(18) C5 0.024(2) 0.028(2) 0.029(2) -0.0138(19) 0.0105(18) -0.0045(18) C6 0.019(2) 0.024(2) 0.022(2) -0.0066(17) 0.0066(16) -0.0004(16) C7 0.0145(18) 0.023(2) 0.018(2) -0.0032(15) 0.0061(15) -0.0010(15) C8 0.025(2) 0.0158(19) 0.020(2) 0.0007(16) 0.0050(16) 0.0006(16) C9 0.024(2) 0.0164(19) 0.0156(19) 0.0006(15) 0.0025(16) -0.0004(16) C10 0.029(2) 0.0153(18) 0.017(2) 0.0014(15) 0.0054(16) 0.0014(16) C11 0.026(2) 0.024(2) 0.023(2) -0.0023(17) 0.0023(18) 0.0011(18) C12 0.029(2) 0.0182(19) 0.019(2) -0.0074(16) 0.0116(17) -0.0047(17) C13 0.033(3) 0.022(2) 0.039(3) -0.0048(19) 0.021(2) -0.0073(19) C1A 0.0192(19) 0.0148(18) 0.0172(19) -0.0025(15) 0.0053(15) -0.0019(15) C2A 0.0169(19) 0.0184(19) 0.0168(19) 0.0009(15) 0.0043(15) -0.0004(15) C3A 0.021(2) 0.020(2) 0.018(2) -0.0009(16) 0.0047(15) 0.0006(16) C4A 0.030(2) 0.0121(18) 0.028(2) -0.0026(16) 0.0012(18) -0.0015(16) C5A 0.037(3) 0.018(2) 0.026(2) 0.0043(17) 0.0116(19) -0.0050(18) C6A 0.031(2) 0.0179(19) 0.016(2) 0.0028(15) 0.0072(17) -0.0025(17) C1B 0.028(2) 0.0137(18) 0.0156(19) -0.0003(14) 0.0105(16) -0.0045(16) C2B 0.027(2) 0.0159(19) 0.019(2) -0.0017(15) 0.0097(17) -0.0021(16) C3B 0.035(2) 0.019(2) 0.016(2) -0.0044(15) 0.0088(18) -0.0058(17) C4B 0.035(3) 0.028(2) 0.021(2) -0.0055(17) 0.0154(19) -0.0099(19) C5B 0.024(2) 0.030(2) 0.024(2) -0.0058(18) 0.0105(18) -0.0086(18) C6B 0.025(2) 0.029(2) 0.016(2) -0.0058(16) 0.0076(16) -0.0061(18) C1C 0.023(2) 0.0155(18) 0.0154(19) -0.0009(14) 0.0110(15) 0.0005(15) C2C 0.025(2) 0.0180(19) 0.022(2) -0.0030(16) 0.0129(17) -0.0040(16) C3C 0.038(3) 0.017(2) 0.032(3) -0.0014(17) 0.022(2) -0.0008(18) C4C 0.043(3) 0.023(2) 0.023(2) 0.0064(17) 0.017(2) 0.005(2) C5C 0.036(2) 0.025(2) 0.017(2) 0.0059(17) 0.0088(18) 0.0042(19) C6C 0.029(2) 0.0187(19) 0.0149(19) -0.0001(15) 0.0085(17) 0.0003(17) C1S 0.074(5) 0.091(5) 0.058(5) 0.022(5) 0.015(4) 0.016(5) Cl1 0.159(7) 0.105(4) 0.102(5) 0.008(3) 0.043(5) -0.019(4) Cl2 0.111(5) 0.102(4) 0.155(6) 0.022(4) 0.031(4) 0.012(4) C1X 0.074(5) 0.091(5) 0.058(5) 0.022(5) 0.015(4) 0.016(5) C2X 0.061(6) 0.093(7) 0.035(6) 0.021(5) 0.014(5) 0.013(6) C3X 0.056(6) 0.113(8) 0.038(6) 0.018(6) 0.000(5) 0.036(6) C4X 0.047(6) 0.099(7) 0.038(6) 0.016(6) -0.017(5) 0.026(6) C5X 0.044(5) 0.089(7) 0.044(6) 0.006(5) -0.017(5) 0.033(5) C6X 0.058(6) 0.086(7) 0.056(7) 0.005(6) 0.004(6) 0.013(6) C7X 0.080(9) 0.095(9) 0.070(9) 0.016(8) 0.008(8) 0.006(8) _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 C1 1.960(4) . ? Ru1 O1 2.153(3) . ? Ru1 C9 2.183(4) . ? Ru1 C10 2.202(4) . ? Ru1 O2 2.214(3) . ? Ru1 P1 2.2874(11) . ? Ru1 C12 2.539(4) . ? Ru1 Br1 2.6214(6) . ? P1 C1A 1.831(4) . ? P1 C1C 1.838(4) . ? P1 C1B 1.845(4) . ? S1 C1 1.741(4) . ? S1 C2 1.751(4) . ? N1 C1 1.337(5) . ? N1 C7 1.400(5) . ? N1 C8 1.472(5) . ? O1 C12 1.270(5) . ? O2 C12 1.262(5) . ? C2 C7 1.389(6) . ? C2 C3 1.401(6) . ? C3 C4 1.380(6) . ? C4 C5 1.397(7) . ? C5 C6 1.388(6) . ? C6 C7 1.397(6) . ? C8 C9 1.528(6) . ? C9 C10 1.398(6) . ? C9 C11 1.514(6) . ? C12 C13 1.498(6) . ? C1A C2A 1.395(5) . ? C1A C6A 1.402(5) . ? C2A C3A 1.382(6) . ? C3A C4A 1.382(6) . ? C4A C5A 1.378(6) . ? C5A C6A 1.390(6) . ? C1B C2B 1.394(6) . ? C1B C6B 1.399(6) . ? C2B C3B 1.399(6) . ? C3B C4B 1.381(7) . ? C4B C5B 1.382(7) . ? C5B C6B 1.397(6) . ? C1C C6C 1.386(6) . ? C1C C2C 1.395(5) . ? C2C C3C 1.390(6) . ? C3C C4C 1.368(7) . ? C4C C5C 1.382(7) . ? C5C C6C 1.397(6) . ? C1S Cl1 1.775(9) . ? C1S Cl2 1.775(9) . ? C1X C2X 1.3900 . ? C1X C6X 1.3900 . ? C1X C7X 1.5204(10) . ? C2X C3X 1.3900 . ? C3X C4X 1.3900 . ? C4X C5X 1.3900 . ? C5X C6X 1.3900 . ? 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 C1 Ru1 O1 84.76(14) . . ? C1 Ru1 C9 76.05(16) . . ? O1 Ru1 C9 145.80(13) . . ? C1 Ru1 C10 104.44(16) . . ? O1 Ru1 C10 169.89(14) . . ? C9 Ru1 C10 37.18(15) . . ? C1 Ru1 O2 87.31(14) . . ? O1 Ru1 O2 59.79(11) . . ? C9 Ru1 O2 90.87(13) . . ? C10 Ru1 O2 115.67(14) . . ? C1 Ru1 P1 89.07(11) . . ? O1 Ru1 P1 102.20(8) . . ? C9 Ru1 P1 105.46(11) . . ? C10 Ru1 P1 82.42(12) . . ? O2 Ru1 P1 161.88(9) . . ? C1 Ru1 C12 86.10(14) . . ? O1 Ru1 C12 30.01(13) . . ? C9 Ru1 C12 119.21(15) . . ? C10 Ru1 C12 144.56(16) . . ? O2 Ru1 C12 29.80(13) . . ? P1 Ru1 C12 132.21(11) . . ? C1 Ru1 Br1 168.62(11) . . ? O1 Ru1 Br1 84.24(8) . . ? C9 Ru1 Br1 112.06(11) . . ? C10 Ru1 Br1 86.34(11) . . ? O2 Ru1 Br1 84.65(8) . . ? P1 Ru1 Br1 96.08(3) . . ? C12 Ru1 Br1 82.92(9) . . ? C1A P1 C1C 105.88(19) . . ? C1A P1 C1B 99.93(18) . . ? C1C P1 C1B 101.87(18) . . ? C1A P1 Ru1 114.80(13) . . ? C1C P1 Ru1 109.62(13) . . ? C1B P1 Ru1 122.86(15) . . ? C1 S1 C2 92.09(19) . . ? C1 N1 C7 117.3(3) . . ? C1 N1 C8 115.9(3) . . ? C7 N1 C8 126.6(3) . . ? C12 O1 Ru1 92.1(2) . . ? C12 O2 Ru1 89.5(2) . . ? N1 C1 S1 109.2(3) . . ? N1 C1 Ru1 123.0(3) . . ? S1 C1 Ru1 127.7(2) . . ? C7 C2 C3 120.5(4) . . ? C7 C2 S1 110.3(3) . . ? C3 C2 S1 129.2(3) . . ? C4 C3 C2 117.7(4) . . ? C3 C4 C5 121.3(4) . . ? C6 C5 C4 121.8(4) . . ? C5 C6 C7 116.5(4) . . ? C2 C7 C6 122.2(4) . . ? C2 C7 N1 111.0(3) . . ? C6 C7 N1 126.8(4) . . ? N1 C8 C9 106.1(3) . . ? C10 C9 C11 121.2(4) . . ? C10 C9 C8 119.2(4) . . ? C11 C9 C8 114.2(3) . . ? C10 C9 Ru1 72.1(2) . . ? C11 C9 Ru1 110.7(3) . . ? C8 C9 Ru1 110.1(3) . . ? C9 C10 Ru1 70.7(2) . . ? O2 C12 O1 118.6(4) . . ? O2 C12 C13 120.9(4) . . ? O1 C12 C13 120.5(4) . . ? O2 C12 Ru1 60.7(2) . . ? O1 C12 Ru1 57.9(2) . . ? C13 C12 Ru1 177.4(3) . . ? C2A C1A C6A 117.8(4) . . ? C2A C1A P1 120.9(3) . . ? C6A C1A P1 121.0(3) . . ? C3A C2A C1A 121.3(4) . . ? C4A C3A C2A 120.2(4) . . ? C5A C4A C3A 119.6(4) . . ? C4A C5A C6A 120.6(4) . . ? C5A C6A C1A 120.4(4) . . ? C2B C1B C6B 118.6(4) . . ? C2B C1B P1 122.9(3) . . ? C6B C1B P1 118.2(3) . . ? C1B C2B C3B 120.1(4) . . ? C4B C3B C2B 120.6(4) . . ? C3B C4B C5B 120.1(4) . . ? C4B C5B C6B 119.6(4) . . ? C5B C6B C1B 121.0(4) . . ? C6C C1C C2C 119.2(4) . . ? C6C C1C P1 123.7(3) . . ? C2C C1C P1 117.0(3) . . ? C3C C2C C1C 120.0(4) . . ? C4C C3C C2C 120.7(4) . . ? C3C C4C C5C 119.8(4) . . ? C4C C5C C6C 120.3(4) . . ? C1C C6C C5C 120.0(4) . . ? Cl1 C1S Cl2 108.9(7) . . ? C2X C1X C6X 120.0 . . ? C2X C1X C7X 119.2(12) . . ? C6X C1X C7X 120.3(12) . . ? C1X C2X C3X 120.0 . . ? C4X C3X C2X 120.0 . . ? C5X C4X C3X 120.0 . . ? C4X C5X C6X 120.0 . . ? C5X C6X C1X 120.0 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.039 _refine_diff_density_min -1.335 _refine_diff_density_rms 0.157 data_RuMe2 _database_code_depnum_ccdc_archive 'CCDC 842692' #TrackingRef 'web_deposit_cif_file_0_DingNini_1314953792.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H39 Cl N O2 P Ru S' _chemical_formula_weight 753.26 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' S S 0.1246 0.1234 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2076(14) _cell_length_b 12.2030(17) _cell_length_c 14.881(2) _cell_angle_alpha 87.596(3) _cell_angle_beta 71.425(3) _cell_angle_gamma 80.448(3) _cell_volume 1732.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 962 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 27.27 _exptl_crystal_description BLOCK _exptl_crystal_colour ORANGE _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 0.672 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8239 _exptl_absorpt_correction_T_max 0.9359 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22698 _diffrn_reflns_av_R_equivalents 0.0824 _diffrn_reflns_av_sigmaI/netI 0.0960 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 27.49 _reflns_number_total 7948 _reflns_number_gt 6275 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+3.5575P] 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 7948 _refine_ls_number_parameters 419 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0995 _refine_ls_R_factor_gt 0.0734 _refine_ls_wR_factor_ref 0.1694 _refine_ls_wR_factor_gt 0.1584 _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_restrained_S_all 1.143 _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 Ru1 Ru 0.50510(4) 0.73287(4) 0.72168(3) 0.01311(13) Uani 1 1 d . . . Cl1 Cl 0.63320(13) 0.68478(11) 0.83816(10) 0.0200(3) Uani 1 1 d . . . P1 P 0.32240(14) 0.83464(11) 0.83611(10) 0.0144(3) Uani 1 1 d . . . S1 S 0.49381(15) 0.86653(12) 0.52601(10) 0.0205(3) Uani 1 1 d . . . O1 O 0.6298(4) 0.8626(3) 0.6784(3) 0.0193(8) Uani 1 1 d . . . O2 O 0.7120(4) 0.6973(3) 0.6134(3) 0.0237(9) Uani 1 1 d . . . N1 N 0.3302(5) 0.7312(4) 0.6006(3) 0.0161(9) Uani 1 1 d . . . C1 C 0.4316(5) 0.7763(4) 0.6181(4) 0.0144(10) Uani 1 1 d . . . C2 C 0.3833(6) 0.8351(5) 0.4644(4) 0.0194(11) Uani 1 1 d . . . C3 C 0.3748(6) 0.8710(5) 0.3767(4) 0.0251(13) Uani 1 1 d . . . H3 H 0.4323 0.9214 0.3407 0.030 Uiso 1 1 calc R . . C4 C 0.2799(6) 0.8312(5) 0.3433(4) 0.0231(12) Uani 1 1 d . . . H4 H 0.2715 0.8551 0.2835 0.028 Uiso 1 1 calc R . . C5 C 0.1959(6) 0.7561(5) 0.3960(4) 0.0242(13) Uani 1 1 d . . . H5 H 0.1315 0.7301 0.3712 0.029 Uiso 1 1 calc R . . C6 C 0.2047(6) 0.7193(5) 0.4830(4) 0.0205(12) Uani 1 1 d . . . H6 H 0.1481 0.6680 0.5185 0.025 Uiso 1 1 calc R . . C7 C 0.2994(6) 0.7599(4) 0.5166(4) 0.0166(11) Uani 1 1 d . . . C8 C 0.2637(6) 0.6512(4) 0.6695(4) 0.0161(11) Uani 1 1 d . . . H8A H 0.2607 0.5836 0.6361 0.019 Uiso 1 1 calc R . . H8B H 0.1665 0.6843 0.7053 0.019 Uiso 1 1 calc R . . C9 C 0.3493(6) 0.6208(4) 0.7378(4) 0.0180(11) Uani 1 1 d . . . H9 H 0.2919 0.6099 0.8049 0.022 Uiso 1 1 calc R . . C10 C 0.4802(6) 0.5559(5) 0.7102(4) 0.0201(12) Uani 1 1 d . . . C11 C 0.5524(6) 0.5185(5) 0.6066(4) 0.0249(13) Uani 1 1 d . . . H11A H 0.5258 0.4476 0.5964 0.037 Uiso 1 1 calc R . . H11B H 0.6542 0.5092 0.5925 0.037 Uiso 1 1 calc R . . H11C H 0.5234 0.5747 0.5648 0.037 Uiso 1 1 calc R . . C12 C 0.5314(7) 0.4748(5) 0.7762(5) 0.0273(14) Uani 1 1 d . . . H12A H 0.4809 0.4982 0.8421 0.041 Uiso 1 1 calc R . . H12B H 0.6319 0.4734 0.7636 0.041 Uiso 1 1 calc R . . H12C H 0.5145 0.4004 0.7658 0.041 Uiso 1 1 calc R . . C13 C 0.7261(6) 0.7983(5) 0.6189(4) 0.0210(12) Uani 1 1 d . . . C14 C 0.8503(7) 0.8411(6) 0.5536(5) 0.0333(15) Uani 1 1 d . . . H14A H 0.8328 0.9225 0.5553 0.050 Uiso 1 1 calc R . . H14B H 0.8675 0.8148 0.4889 0.050 Uiso 1 1 calc R . . H14C H 0.9325 0.8141 0.5737 0.050 Uiso 1 1 calc R . . C1A C 0.1554(6) 0.8670(4) 0.8109(4) 0.0182(11) Uani 1 1 d . . . C2A C 0.1485(6) 0.9306(5) 0.7320(4) 0.0192(11) Uani 1 1 d . . . H2A H 0.2285 0.9605 0.6945 0.023 Uiso 1 1 calc R . . C3A C 0.0266(7) 0.9507(6) 0.7074(4) 0.0293(14) Uani 1 1 d . . . H3A H 0.0229 0.9951 0.6540 0.035 Uiso 1 1 calc R . . C4A C -0.0909(6) 0.9056(5) 0.7612(5) 0.0276(14) Uani 1 1 d . . . H4A H -0.1742 0.9183 0.7441 0.033 Uiso 1 1 calc R . . C5A C -0.0848(6) 0.8424(5) 0.8394(4) 0.0259(13) Uani 1 1 d . . . H5A H -0.1645 0.8119 0.8765 0.031 Uiso 1 1 calc R . . C6A C 0.0379(6) 0.8231(5) 0.8642(4) 0.0200(12) Uani 1 1 d . . . H6A H 0.0410 0.7794 0.9181 0.024 Uiso 1 1 calc R . . C1B C 0.2666(6) 0.7842(4) 0.9582(4) 0.0172(11) Uani 1 1 d . . . C2B C 0.1733(6) 0.8559(5) 1.0309(4) 0.0224(12) Uani 1 1 d . . . H2B H 0.1419 0.9304 1.0170 0.027 Uiso 1 1 calc R . . C3B C 0.1277(6) 0.8171(5) 1.1225(4) 0.0229(12) Uani 1 1 d . . . H3B H 0.0656 0.8658 1.1715 0.028 Uiso 1 1 calc R . . C4B C 0.1710(6) 0.7087(5) 1.1439(4) 0.0248(13) Uani 1 1 d . . . H4B H 0.1382 0.6828 1.2069 0.030 Uiso 1 1 calc R . . C5B C 0.2623(7) 0.6381(5) 1.0730(4) 0.0258(13) Uani 1 1 d . . . H5B H 0.2930 0.5636 1.0874 0.031 Uiso 1 1 calc R . . C6B C 0.3092(6) 0.6758(5) 0.9807(4) 0.0196(12) Uani 1 1 d . . . H6B H 0.3715 0.6264 0.9323 0.023 Uiso 1 1 calc R . . C1C C 0.3630(6) 0.9710(4) 0.8560(4) 0.0164(11) Uani 1 1 d . . . C2C C 0.2643(6) 1.0688(5) 0.8694(4) 0.0245(13) Uani 1 1 d . . . H2C H 0.1758 1.0681 0.8614 0.029 Uiso 1 1 calc R . . C3C C 0.2975(7) 1.1662(5) 0.8945(5) 0.0301(14) Uani 1 1 d . . . H3C H 0.2304 1.2321 0.9028 0.036 Uiso 1 1 calc R . . C4C C 0.4227(7) 1.1715(5) 0.9079(4) 0.0288(14) Uani 1 1 d . . . H4C H 0.4425 1.2393 0.9256 0.035 Uiso 1 1 calc R . . C5C C 0.5210(7) 1.0737(5) 0.8946(4) 0.0291(14) Uani 1 1 d . . . H5C H 0.6091 1.0752 0.9031 0.035 Uiso 1 1 calc R . . C6C C 0.4910(6) 0.9752(5) 0.8694(4) 0.0215(12) Uani 1 1 d . . . H6C H 0.5585 0.9095 0.8612 0.026 Uiso 1 1 calc R . . C1S C 0.0886(6) 0.4536(5) 0.7812(4) 0.0250(13) Uani 1 1 d . . . C2S C -0.0161(7) 0.5155(5) 0.7511(5) 0.0312(15) Uani 1 1 d . . . H2S H -0.0866 0.5663 0.7939 0.037 Uiso 1 1 calc R . . C3S C -0.0198(7) 0.5046(5) 0.6595(5) 0.0313(15) Uani 1 1 d . . . H3S H -0.0931 0.5473 0.6405 0.038 Uiso 1 1 calc R . . C4S C 0.0817(7) 0.4328(6) 0.5962(5) 0.0323(15) Uani 1 1 d . . . H4S H 0.0795 0.4258 0.5334 0.039 Uiso 1 1 calc R . . C5S C 0.1879(7) 0.3701(5) 0.6247(4) 0.0258(13) Uani 1 1 d . . . H5S H 0.2591 0.3205 0.5810 0.031 Uiso 1 1 calc R . . C6S C 0.1906(6) 0.3797(5) 0.7171(4) 0.0241(13) Uani 1 1 d . . . H6S H 0.2625 0.3356 0.7364 0.029 Uiso 1 1 calc R . . C7S C 0.0878(8) 0.4632(6) 0.8817(5) 0.0383(17) Uani 1 1 d . . . H7S1 H 0.0331 0.4099 0.9212 0.057 Uiso 1 1 calc R . . H7S2 H 0.0457 0.5388 0.9057 0.057 Uiso 1 1 calc R . . H7S3 H 0.1841 0.4473 0.8838 0.057 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 Ru1 0.0120(2) 0.0140(2) 0.0115(2) -0.00430(15) -0.00212(15) 0.00081(15) Cl1 0.0153(6) 0.0242(7) 0.0198(7) -0.0053(5) -0.0061(5) 0.0016(5) P1 0.0131(6) 0.0149(7) 0.0134(7) -0.0047(5) -0.0022(5) 0.0000(5) S1 0.0213(7) 0.0208(7) 0.0190(7) 0.0007(6) -0.0046(6) -0.0055(6) O1 0.0166(19) 0.021(2) 0.017(2) -0.0071(16) -0.0007(16) -0.0037(16) O2 0.019(2) 0.028(2) 0.021(2) -0.0065(18) -0.0020(17) -0.0009(17) N1 0.018(2) 0.011(2) 0.017(2) -0.0026(18) -0.0027(18) -0.0031(18) C1 0.013(2) 0.015(3) 0.012(2) -0.004(2) -0.003(2) 0.005(2) C2 0.017(3) 0.017(3) 0.020(3) -0.004(2) -0.002(2) 0.003(2) C3 0.022(3) 0.026(3) 0.021(3) 0.000(3) -0.002(2) 0.002(2) C4 0.024(3) 0.025(3) 0.017(3) 0.003(2) -0.008(2) 0.004(2) C5 0.019(3) 0.028(3) 0.024(3) -0.011(3) -0.009(2) 0.007(2) C6 0.015(3) 0.018(3) 0.026(3) -0.008(2) -0.004(2) 0.002(2) C7 0.019(3) 0.014(3) 0.014(3) -0.005(2) -0.003(2) 0.003(2) C8 0.016(3) 0.013(3) 0.019(3) -0.005(2) -0.005(2) -0.002(2) C9 0.024(3) 0.018(3) 0.013(3) 0.001(2) -0.005(2) -0.005(2) C10 0.022(3) 0.016(3) 0.020(3) -0.001(2) -0.003(2) -0.001(2) C11 0.028(3) 0.021(3) 0.024(3) -0.011(2) -0.008(3) 0.005(2) C12 0.038(4) 0.015(3) 0.032(3) -0.004(3) -0.017(3) 0.001(3) C13 0.018(3) 0.032(3) 0.016(3) -0.008(2) -0.007(2) -0.007(2) C14 0.022(3) 0.045(4) 0.028(3) -0.011(3) 0.001(3) -0.007(3) C1A 0.019(3) 0.016(3) 0.020(3) -0.009(2) -0.007(2) 0.002(2) C2A 0.015(3) 0.019(3) 0.020(3) -0.012(2) -0.002(2) 0.004(2) C3A 0.032(3) 0.037(4) 0.019(3) -0.015(3) -0.012(3) 0.008(3) C4A 0.019(3) 0.036(4) 0.031(3) -0.015(3) -0.013(3) 0.002(3) C5A 0.020(3) 0.029(3) 0.027(3) -0.013(3) -0.004(2) -0.001(2) C6A 0.017(3) 0.022(3) 0.019(3) -0.009(2) -0.004(2) 0.000(2) C1B 0.022(3) 0.017(3) 0.014(3) -0.002(2) -0.004(2) -0.008(2) C2B 0.023(3) 0.026(3) 0.017(3) -0.006(2) -0.005(2) -0.003(2) C3B 0.026(3) 0.026(3) 0.015(3) -0.007(2) -0.002(2) -0.007(2) C4B 0.022(3) 0.035(3) 0.018(3) -0.001(3) -0.003(2) -0.011(3) C5B 0.034(3) 0.024(3) 0.021(3) -0.001(2) -0.011(3) -0.002(3) C6B 0.019(3) 0.024(3) 0.012(3) -0.007(2) -0.001(2) 0.001(2) C1C 0.020(3) 0.017(3) 0.011(2) -0.004(2) -0.003(2) -0.001(2) C2C 0.026(3) 0.025(3) 0.021(3) -0.003(2) -0.010(3) 0.005(2) C3C 0.038(4) 0.016(3) 0.032(4) -0.003(3) -0.007(3) 0.000(3) C4C 0.048(4) 0.020(3) 0.022(3) -0.001(2) -0.010(3) -0.015(3) C5C 0.030(3) 0.038(4) 0.022(3) -0.006(3) -0.005(3) -0.018(3) C6C 0.023(3) 0.026(3) 0.013(3) -0.006(2) -0.004(2) -0.002(2) C1S 0.021(3) 0.026(3) 0.023(3) -0.007(3) 0.000(2) -0.003(2) C2S 0.028(3) 0.018(3) 0.038(4) -0.001(3) 0.004(3) -0.005(3) C3S 0.027(3) 0.024(3) 0.049(4) 0.015(3) -0.016(3) -0.015(3) C4S 0.039(4) 0.033(4) 0.028(4) -0.001(3) -0.014(3) -0.010(3) C5S 0.033(3) 0.020(3) 0.020(3) -0.005(2) -0.002(3) -0.003(3) C6S 0.029(3) 0.014(3) 0.026(3) -0.002(2) -0.006(3) 0.001(2) C7S 0.052(4) 0.042(4) 0.020(3) -0.004(3) -0.005(3) -0.013(3) _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 C1 1.938(5) . ? Ru1 O1 2.145(4) . ? Ru1 O2 2.198(4) . ? Ru1 C9 2.215(5) . ? Ru1 C10 2.235(6) . ? Ru1 P1 2.3033(14) . ? Ru1 Cl1 2.4825(14) . ? Ru1 C13 2.522(6) . ? P1 C1B 1.835(5) . ? P1 C1A 1.837(6) . ? P1 C1C 1.838(6) . ? S1 C1 1.745(5) . ? S1 C2 1.759(6) . ? O1 C13 1.270(7) . ? O2 C13 1.273(7) . ? N1 C1 1.347(7) . ? N1 C7 1.400(7) . ? N1 C8 1.469(7) . ? C2 C3 1.383(8) . ? C2 C7 1.398(8) . ? C3 C4 1.380(8) . ? C4 C5 1.400(8) . ? C5 C6 1.378(8) . ? C6 C7 1.384(8) . ? C8 C9 1.537(7) . ? C9 C10 1.381(8) . ? C10 C12 1.515(8) . ? C10 C11 1.533(8) . ? C13 C14 1.489(8) . ? C1A C6A 1.388(8) . ? C1A C2A 1.394(8) . ? C2A C3A 1.388(8) . ? C3A C4A 1.397(9) . ? C4A C5A 1.382(9) . ? C5A C6A 1.397(8) . ? C1B C6B 1.385(8) . ? C1B C2B 1.411(8) . ? C2B C3B 1.384(8) . ? C3B C4B 1.382(9) . ? C4B C5B 1.380(9) . ? C5B C6B 1.388(8) . ? C1C C6C 1.392(8) . ? C1C C2C 1.404(8) . ? C2C C3C 1.385(9) . ? C3C C4C 1.366(9) . ? C4C C5C 1.402(9) . ? C5C C6C 1.384(8) . ? C1S C2S 1.387(9) . ? C1S C6S 1.390(8) . ? C1S C7S 1.503(9) . ? C2S C3S 1.388(10) . ? C3S C4S 1.369(10) . ? C4S C5S 1.390(9) . ? C5S C6S 1.394(8) . ? 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 C1 Ru1 O1 87.20(19) . . ? C1 Ru1 O2 86.67(19) . . ? O1 Ru1 O2 60.52(15) . . ? C1 Ru1 C9 77.3(2) . . ? O1 Ru1 C9 164.26(17) . . ? O2 Ru1 C9 120.22(18) . . ? C1 Ru1 C10 91.9(2) . . ? O1 Ru1 C10 149.32(18) . . ? O2 Ru1 C10 88.81(18) . . ? C9 Ru1 C10 36.1(2) . . ? C1 Ru1 P1 95.38(16) . . ? O1 Ru1 P1 96.75(11) . . ? O2 Ru1 P1 157.11(12) . . ? C9 Ru1 P1 82.32(15) . . ? C10 Ru1 P1 113.85(15) . . ? C1 Ru1 Cl1 171.30(16) . . ? O1 Ru1 Cl1 85.64(11) . . ? O2 Ru1 Cl1 85.50(11) . . ? C9 Ru1 Cl1 110.05(14) . . ? C10 Ru1 Cl1 91.77(15) . . ? P1 Ru1 Cl1 90.37(5) . . ? C1 Ru1 C13 85.8(2) . . ? O1 Ru1 C13 30.21(17) . . ? O2 Ru1 C13 30.32(17) . . ? C9 Ru1 C13 147.77(19) . . ? C10 Ru1 C13 119.1(2) . . ? P1 Ru1 C13 126.95(14) . . ? Cl1 Ru1 C13 85.52(13) . . ? C1B P1 C1A 101.9(3) . . ? C1B P1 C1C 100.6(2) . . ? C1A P1 C1C 104.3(2) . . ? C1B P1 Ru1 120.21(19) . . ? C1A P1 Ru1 116.15(18) . . ? C1C P1 Ru1 111.50(18) . . ? C1 S1 C2 93.0(3) . . ? C13 O1 Ru1 91.6(3) . . ? C13 O2 Ru1 89.1(3) . . ? C1 N1 C7 118.2(4) . . ? C1 N1 C8 117.3(4) . . ? C7 N1 C8 124.5(4) . . ? N1 C1 S1 108.2(4) . . ? N1 C1 Ru1 124.1(4) . . ? S1 C1 Ru1 127.4(3) . . ? C3 C2 C7 120.8(5) . . ? C3 C2 S1 129.5(5) . . ? C7 C2 S1 109.6(4) . . ? C4 C3 C2 117.8(6) . . ? C3 C4 C5 121.1(5) . . ? C6 C5 C4 121.4(5) . . ? C5 C6 C7 117.4(5) . . ? C6 C7 C2 121.5(5) . . ? C6 C7 N1 127.4(5) . . ? C2 C7 N1 111.0(5) . . ? N1 C8 C9 108.6(4) . . ? C10 C9 C8 122.3(5) . . ? C10 C9 Ru1 72.7(3) . . ? C8 C9 Ru1 111.5(3) . . ? C9 C10 C12 122.5(5) . . ? C9 C10 C11 121.0(5) . . ? C12 C10 C11 110.6(5) . . ? C9 C10 Ru1 71.1(3) . . ? C12 C10 Ru1 116.3(4) . . ? C11 C10 Ru1 107.8(4) . . ? O1 C13 O2 118.8(5) . . ? O1 C13 C14 120.8(5) . . ? O2 C13 C14 120.4(5) . . ? O1 C13 Ru1 58.2(3) . . ? O2 C13 Ru1 60.6(3) . . ? C14 C13 Ru1 175.6(4) . . ? C6A C1A C2A 118.7(5) . . ? C6A C1A P1 121.8(4) . . ? C2A C1A P1 119.4(4) . . ? C3A C2A C1A 120.9(6) . . ? C2A C3A C4A 120.0(6) . . ? C5A C4A C3A 119.4(5) . . ? C4A C5A C6A 120.4(6) . . ? C1A C6A C5A 120.6(5) . . ? C6B C1B C2B 118.6(5) . . ? C6B C1B P1 121.8(4) . . ? C2B C1B P1 119.5(4) . . ? C3B C2B C1B 119.7(5) . . ? C4B C3B C2B 121.0(6) . . ? C5B C4B C3B 119.6(6) . . ? C4B C5B C6B 120.2(6) . . ? C1B C6B C5B 120.9(5) . . ? C6C C1C C2C 118.6(5) . . ? C6C C1C P1 118.3(4) . . ? C2C C1C P1 122.6(4) . . ? C3C C2C C1C 119.3(6) . . ? C4C C3C C2C 122.7(6) . . ? C3C C4C C5C 117.9(6) . . ? C6C C5C C4C 120.7(6) . . ? C5C C6C C1C 120.8(6) . . ? C2S C1S C6S 118.3(6) . . ? C2S C1S C7S 120.5(6) . . ? C6S C1S C7S 121.2(6) . . ? C1S C2S C3S 121.3(6) . . ? C4S C3S C2S 120.3(6) . . ? C3S C4S C5S 119.4(6) . . ? C4S C5S C6S 120.3(6) . . ? C1S C6S C5S 120.4(6) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.668 _refine_diff_density_min -1.311 _refine_diff_density_rms 0.155 # Attachment 'web_deposit_cif_file_1_DingNini_1314953792.complex 6.cif' data_9383 _database_code_depnum_ccdc_archive 'CCDC 842693' #TrackingRef 'web_deposit_cif_file_1_DingNini_1314953792.complex 6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H52 Br N2 O2 P Ru S2' _chemical_formula_weight 1001.02 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' P P 0.1023 0.0942 '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' Br Br -0.2901 2.4595 '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' O O 0.0106 0.0060 '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 15.6472(18) _cell_length_b 8.6894(10) _cell_length_c 36.182(4) _cell_angle_alpha 90.00 _cell_angle_beta 101.388(3) _cell_angle_gamma 90.00 _cell_volume 4822.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1209 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 19.97 _exptl_crystal_description NEEDLE _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.379 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2056 _exptl_absorpt_coefficient_mu 1.314 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6940 _exptl_absorpt_correction_T_max 0.9253 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27229 _diffrn_reflns_av_R_equivalents 0.1479 _diffrn_reflns_av_sigmaI/netI 0.1599 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.15 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8501 _reflns_number_gt 5367 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+30.2746P] 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 8501 _refine_ls_number_parameters 580 _refine_ls_number_restraints 147 _refine_ls_R_factor_all 0.1711 _refine_ls_R_factor_gt 0.1151 _refine_ls_wR_factor_ref 0.2768 _refine_ls_wR_factor_gt 0.2511 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_restrained_S_all 1.124 _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 Ru1 Ru 0.17359(6) 0.73860(11) 0.13421(3) 0.0180(3) Uani 1 1 d . . . Br1 Br 0.20429(8) 0.91557(15) 0.08031(3) 0.0251(3) Uani 1 1 d . . . P1 P 0.3061(2) 0.6220(4) 0.13883(8) 0.0197(7) Uani 1 1 d . . . S1 S 0.1364(2) 0.3915(4) 0.09586(9) 0.0237(7) Uani 1 1 d . . . S2 S 0.0497(2) 0.5189(4) 0.17176(9) 0.0261(8) Uani 1 1 d . . . N1 N 0.0328(6) 0.6118(12) 0.0736(3) 0.023(2) Uani 1 1 d . . . N2 N 0.1762(7) 0.6403(11) 0.2154(3) 0.026(2) Uani 1 1 d . . . O1 O 0.0688(5) 0.8946(10) 0.1392(2) 0.026(2) Uani 1 1 d . . . O2 O 0.1983(6) 0.9514(10) 0.1695(2) 0.026(2) Uani 1 1 d . . . C1 C 0.1106(8) 0.5887(15) 0.0982(3) 0.023(3) Uani 1 1 d . . . C2 C -0.0052(8) 0.4818(15) 0.0534(3) 0.021(3) Uani 1 1 d . . . C3 C -0.0809(9) 0.4766(17) 0.0256(4) 0.033(3) Uani 1 1 d . . . H3A H -0.1140 0.5671 0.0183 0.040 Uiso 1 1 calc R . . C4 C -0.1061(9) 0.3382(16) 0.0091(4) 0.032(3) Uani 1 1 d . . . H4A H -0.1591 0.3321 -0.0089 0.039 Uiso 1 1 calc R . . C5 C -0.0559(9) 0.2055(16) 0.0180(4) 0.033(3) Uani 1 1 d . . . H5A H -0.0740 0.1126 0.0049 0.040 Uiso 1 1 calc R . . C6 C 0.0198(8) 0.2064(15) 0.0455(3) 0.026(3) Uani 1 1 d . . . H6A H 0.0538 0.1163 0.0519 0.031 Uiso 1 1 calc R . . C7 C 0.0430(8) 0.3480(14) 0.0633(3) 0.019(3) Uani 1 1 d U . . C8 C -0.0121(8) 0.7598(16) 0.0684(4) 0.031(3) Uani 1 1 d . . . H8A H -0.0328 0.7787 0.0411 0.038 Uiso 1 1 calc R . . H8B H 0.0294 0.8427 0.0785 0.038 Uiso 1 1 calc R . . C9 C -0.0880(9) 0.7652(17) 0.0877(4) 0.037(3) Uani 1 1 d . . . H9A H -0.0800 0.7201 0.1121 0.044 Uiso 1 1 calc R . . C10 C -0.1659(10) 0.8273(18) 0.0741(5) 0.048(4) Uani 1 1 d . . . C11 C -0.1958(10) 0.885(2) 0.0340(6) 0.075(7) Uani 1 1 d . . . H11A H -0.1477 0.8765 0.0204 0.112 Uiso 1 1 calc R . . H11B H -0.2138 0.9929 0.0344 0.112 Uiso 1 1 calc R . . H11C H -0.2451 0.8229 0.0212 0.112 Uiso 1 1 calc R . . C12 C -0.2339(11) 0.833(2) 0.0988(5) 0.062(5) Uani 1 1 d . . . H12A H -0.2084 0.7938 0.1240 0.093 Uiso 1 1 calc R . . H12B H -0.2838 0.7685 0.0876 0.093 Uiso 1 1 calc R . . H12C H -0.2532 0.9391 0.1007 0.093 Uiso 1 1 calc R . . C13 C 0.1433(8) 0.6353(14) 0.1772(3) 0.022(3) Uani 1 1 d U . . C14 C 0.1353(8) 0.5522(14) 0.2392(4) 0.025(3) Uani 1 1 d . . . C15 C 0.1600(9) 0.5411(16) 0.2783(4) 0.030(3) Uani 1 1 d . . . H15A H 0.2093 0.5946 0.2919 0.036 Uiso 1 1 calc R . . C16 C 0.1080(10) 0.4458(16) 0.2968(4) 0.036(4) Uani 1 1 d . . . H16A H 0.1239 0.4321 0.3233 0.043 Uiso 1 1 calc R . . C17 C 0.0336(10) 0.3712(16) 0.2767(4) 0.038(4) Uani 1 1 d . . . H17A H -0.0010 0.3100 0.2898 0.045 Uiso 1 1 calc R . . C18 C 0.0104(9) 0.3865(15) 0.2379(4) 0.031(3) Uani 1 1 d . . . H18A H -0.0393 0.3348 0.2242 0.037 Uiso 1 1 calc R . . C19 C 0.0612(9) 0.4785(15) 0.2194(4) 0.030(3) Uani 1 1 d . . . C20 C 0.2514(8) 0.7367(15) 0.2316(4) 0.029(3) Uani 1 1 d . . . H20A H 0.2782 0.7783 0.2111 0.035 Uiso 1 1 calc R . . H20B H 0.2955 0.6730 0.2482 0.035 Uiso 1 1 calc R . . C21 C 0.2249(8) 0.8665(14) 0.2538(3) 0.023(3) Uani 1 1 d . . . H21A H 0.1663 0.9008 0.2466 0.028 Uiso 1 1 calc R . . C22 C 0.2747(10) 0.9405(16) 0.2829(3) 0.035(4) Uani 1 1 d . . . C23 C 0.3669(11) 0.898(2) 0.2975(5) 0.061(5) Uani 1 1 d . . . H23A H 0.3827 0.8103 0.2831 0.091 Uiso 1 1 calc R . . H23B H 0.3744 0.8692 0.3242 0.091 Uiso 1 1 calc R . . H23C H 0.4047 0.9854 0.2950 0.091 Uiso 1 1 calc R . . C24 C 0.2377(11) 1.0730(16) 0.3013(4) 0.042(4) Uani 1 1 d . . . H24A H 0.1767 1.0891 0.2890 0.063 Uiso 1 1 calc R . . H24B H 0.2714 1.1663 0.2989 0.063 Uiso 1 1 calc R . . H24C H 0.2409 1.0500 0.3281 0.063 Uiso 1 1 calc R . . C25 C 0.1194(9) 0.9836(15) 0.1609(4) 0.027(3) Uani 1 1 d U . . C26 C 0.0867(10) 1.1294(17) 0.1735(4) 0.043(4) Uani 1 1 d . . . H26A H 0.0958 1.1304 0.2011 0.064 Uiso 1 1 calc R . . H26B H 0.0243 1.1393 0.1628 0.064 Uiso 1 1 calc R . . H26C H 0.1182 1.2156 0.1650 0.064 Uiso 1 1 calc R . . C1A C 0.3293(8) 0.4963(14) 0.1012(3) 0.020(3) Uani 1 1 d U . . C2A C 0.3590(9) 0.3454(17) 0.1067(4) 0.032(3) Uani 1 1 d . . . H2AA H 0.3715 0.3033 0.1314 0.038 Uiso 1 1 calc R . . C3A C 0.3708(10) 0.256(2) 0.0760(5) 0.051(4) Uani 1 1 d . . . H3AA H 0.3878 0.1509 0.0799 0.061 Uiso 1 1 calc R . . C4A C 0.3582(10) 0.3158(18) 0.0407(4) 0.044(4) Uani 1 1 d . . . H4AA H 0.3700 0.2563 0.0202 0.052 Uiso 1 1 calc R . . C5A C 0.3272(10) 0.468(2) 0.0348(4) 0.045(4) Uani 1 1 d . . . H5AA H 0.3155 0.5108 0.0101 0.054 Uiso 1 1 calc R . . C6A C 0.3142(9) 0.5550(16) 0.0652(3) 0.030(3) Uani 1 1 d . . . H6AA H 0.2942 0.6580 0.0611 0.037 Uiso 1 1 calc R . . C1B C 0.3414(9) 0.5018(15) 0.1805(4) 0.027(3) Uani 1 1 d . . . C2B C 0.2933(9) 0.3703(15) 0.1852(4) 0.030(3) Uani 1 1 d . . . H2BA H 0.2445 0.3427 0.1663 0.037 Uiso 1 1 calc R . . C3B C 0.3163(9) 0.2777(16) 0.2178(4) 0.034(3) Uani 1 1 d . . . H3BA H 0.2826 0.1894 0.2209 0.040 Uiso 1 1 calc R . . C4B C 0.3876(10) 0.3160(18) 0.2449(4) 0.040(4) Uani 1 1 d . . . H4BA H 0.4030 0.2537 0.2668 0.048 Uiso 1 1 calc R . . C5B C 0.4372(10) 0.4438(18) 0.2408(4) 0.040(4) Uani 1 1 d . . . H5BA H 0.4860 0.4703 0.2599 0.048 Uiso 1 1 calc R . . C6B C 0.4148(8) 0.5340(17) 0.2083(3) 0.030(3) Uani 1 1 d . . . H6BA H 0.4505 0.6195 0.2050 0.036 Uiso 1 1 calc R . . C1C C 0.3981(8) 0.7562(16) 0.1434(3) 0.027(3) Uani 1 1 d U . . C2C C 0.4795(8) 0.7059(16) 0.1361(3) 0.027(3) Uani 1 1 d . . . H2CA H 0.4848 0.6039 0.1273 0.032 Uiso 1 1 calc R . . C3C C 0.5507(11) 0.802(2) 0.1414(4) 0.044(4) Uani 1 1 d . . . H3CA H 0.6050 0.7668 0.1366 0.053 Uiso 1 1 calc R . . C4C C 0.5416(9) 0.9483(19) 0.1538(4) 0.041(4) Uani 1 1 d . . . H4CA H 0.5906 1.0152 0.1574 0.049 Uiso 1 1 calc R . . C5C C 0.4644(10) 1.0023(17) 0.1611(4) 0.039(4) Uani 1 1 d . . . H5CA H 0.4602 1.1048 0.1697 0.047 Uiso 1 1 calc R . . C6C C 0.3926(8) 0.9060(16) 0.1557(4) 0.029(3) Uani 1 1 d . . . H6CA H 0.3388 0.9432 0.1606 0.034 Uiso 1 1 calc R . . C1S C 0.7526(8) 0.3350(19) 0.1019(5) 0.031(3) Uani 0.50 1 d PGDU A -1 C2S C 0.6871(10) 0.2562(16) 0.1150(4) 0.031(3) Uani 0.50 1 d PGU A -1 H2SA H 0.7017 0.1742 0.1325 0.037 Uiso 0.50 1 calc PR A -1 C3S C 0.6004(9) 0.2974(18) 0.1025(5) 0.031(3) Uani 0.50 1 d PGU A -1 H3SA H 0.5557 0.2436 0.1115 0.038 Uiso 0.50 1 calc PR A -1 C4S C 0.5791(8) 0.4174(19) 0.0770(5) 0.032(3) Uani 0.50 1 d PGU A -1 H4SA H 0.5198 0.4456 0.0684 0.038 Uiso 0.50 1 calc PR A -1 C5S C 0.6445(11) 0.4962(16) 0.0639(4) 0.032(3) Uani 0.50 1 d PGU A -1 H5SA H 0.6300 0.5782 0.0464 0.038 Uiso 0.50 1 calc PR A -1 C6S C 0.7313(9) 0.4550(18) 0.0764(5) 0.031(3) Uani 0.50 1 d PGU A -1 H6SA H 0.7760 0.5088 0.0674 0.037 Uiso 0.50 1 calc PR A -1 C7S C 0.8471(9) 0.295(3) 0.1125(7) 0.033(3) Uani 0.50 1 d PDU A -1 H7SA H 0.8549 0.2095 0.1306 0.049 Uiso 0.50 1 calc PR A -1 H7SB H 0.8801 0.3843 0.1239 0.049 Uiso 0.50 1 calc PR A -1 H7SC H 0.8684 0.2634 0.0899 0.049 Uiso 0.50 1 calc PR A -1 C8S C 0.528(2) -0.018(4) 0.0371(7) 0.111(7) Uani 0.50 1 d PGDU B -1 H8SA H 0.5261 -0.0596 0.0612 0.133 Uiso 0.50 1 calc PR B -1 C9S C 0.5963(18) 0.077(4) 0.0324(9) 0.111(7) Uani 0.50 1 d PGU B -1 H9SA H 0.6415 0.1004 0.0533 0.133 Uiso 0.50 1 calc PR B -1 C10S C 0.5986(17) 0.138(4) -0.0029(10) 0.111(7) Uani 0.50 1 d PGU B -1 H10A H 0.6455 0.2028 -0.0062 0.133 Uiso 0.50 1 calc PR B -1 C11S C 0.5325(19) 0.104(4) -0.0335(8) 0.111(7) Uani 0.50 1 d PGU B -1 H11D H 0.5341 0.1452 -0.0577 0.133 Uiso 0.50 1 calc PR B -1 C12S C 0.4640(19) 0.009(4) -0.0288(8) 0.111(7) Uani 0.50 1 d PGDU B -1 H12D H 0.4188 -0.0147 -0.0497 0.133 Uiso 0.50 1 calc PR B -1 C13S C 0.462(2) -0.052(4) 0.0065(8) 0.111(7) Uani 0.50 1 d PGDU B -1 C14S C 0.380(2) -0.128(5) 0.0131(10) 0.113(7) Uani 0.50 1 d PDU B -1 H14A H 0.3386 -0.1382 -0.0109 0.169 Uiso 0.50 1 calc PR B -1 H14B H 0.3537 -0.0643 0.0304 0.169 Uiso 0.50 1 calc PR B -1 H14C H 0.3937 -0.2296 0.0242 0.169 Uiso 0.50 1 calc PR B -1 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 0.0208(5) 0.0138(5) 0.0179(5) 0.0012(4) 0.0003(3) 0.0012(4) Br1 0.0263(7) 0.0229(7) 0.0242(7) 0.0062(6) 0.0003(5) 0.0001(6) P1 0.0208(17) 0.0195(17) 0.0165(16) 0.0023(13) -0.0024(12) -0.0016(14) S1 0.0296(18) 0.0184(16) 0.0213(16) -0.0002(13) 0.0007(13) 0.0020(14) S2 0.0301(19) 0.0200(16) 0.0293(18) -0.0048(14) 0.0086(14) -0.0036(14) N1 0.015(5) 0.026(6) 0.027(6) 0.008(5) 0.001(4) -0.005(5) N2 0.040(7) 0.015(5) 0.022(6) 0.001(5) 0.006(5) 0.007(5) O1 0.024(5) 0.025(5) 0.026(5) 0.000(4) 0.000(4) -0.007(4) O2 0.027(5) 0.022(5) 0.028(5) -0.001(4) 0.004(4) -0.001(4) C1 0.027(7) 0.029(7) 0.011(6) -0.001(5) -0.002(5) 0.011(6) C2 0.023(7) 0.029(7) 0.012(6) 0.002(5) 0.003(5) -0.017(6) C3 0.028(8) 0.038(8) 0.032(8) 0.010(7) 0.003(6) -0.004(7) C4 0.023(7) 0.040(9) 0.028(7) 0.007(7) -0.008(6) -0.017(7) C5 0.038(8) 0.034(8) 0.032(8) -0.011(6) 0.017(6) -0.017(7) C6 0.029(7) 0.020(7) 0.030(7) 0.000(6) 0.006(6) -0.010(6) C7 0.019(3) 0.020(3) 0.019(3) 0.0005(19) 0.0033(19) -0.0006(19) C8 0.028(7) 0.023(7) 0.040(8) 0.006(7) -0.002(6) 0.005(6) C9 0.029(8) 0.037(8) 0.042(8) -0.002(7) 0.004(6) -0.007(7) C10 0.024(8) 0.033(9) 0.082(13) -0.008(9) 0.002(8) -0.005(7) C11 0.025(9) 0.063(12) 0.127(18) 0.059(13) -0.009(10) 0.001(9) C12 0.036(10) 0.078(13) 0.082(13) -0.016(11) 0.035(9) 0.012(10) C13 0.022(3) 0.022(3) 0.023(3) 0.0010(19) 0.0055(19) 0.0011(19) C14 0.028(7) 0.015(6) 0.034(8) 0.005(6) 0.011(6) 0.005(6) C15 0.039(8) 0.032(8) 0.022(7) 0.001(6) 0.010(6) 0.014(7) C16 0.056(10) 0.027(8) 0.032(8) 0.005(7) 0.029(7) 0.017(7) C17 0.057(10) 0.027(8) 0.041(9) 0.001(7) 0.036(7) 0.004(7) C18 0.040(9) 0.017(7) 0.039(8) -0.010(6) 0.014(6) -0.003(6) C19 0.040(9) 0.018(7) 0.033(8) 0.003(6) 0.012(6) 0.000(6) C20 0.031(7) 0.023(7) 0.032(7) 0.001(6) 0.004(5) -0.001(6) C21 0.028(7) 0.021(7) 0.017(6) 0.006(5) -0.003(5) 0.004(6) C22 0.052(10) 0.035(8) 0.015(7) -0.002(6) 0.002(6) -0.015(7) C23 0.044(11) 0.063(12) 0.070(12) -0.025(10) -0.004(9) -0.010(9) C24 0.068(11) 0.028(8) 0.029(8) -0.007(7) 0.005(7) -0.011(8) C25 0.028(3) 0.027(3) 0.027(3) 0.0009(19) 0.006(2) -0.0007(19) C26 0.048(10) 0.035(8) 0.041(9) -0.004(7) 0.000(7) -0.003(8) C1A 0.019(3) 0.020(3) 0.021(3) -0.0001(19) 0.0031(19) -0.0003(19) C2A 0.029(8) 0.042(9) 0.024(7) 0.001(7) 0.004(6) 0.009(7) C3A 0.048(10) 0.047(10) 0.057(11) 0.005(9) 0.011(8) 0.008(9) C4A 0.054(10) 0.046(10) 0.031(8) -0.006(7) 0.007(7) 0.013(8) C5A 0.048(10) 0.071(12) 0.013(7) 0.001(7) 0.001(6) 0.025(9) C6A 0.032(8) 0.028(7) 0.026(7) -0.001(6) -0.007(6) 0.004(6) C1B 0.030(8) 0.022(7) 0.029(7) 0.005(6) 0.005(6) 0.004(6) C2B 0.034(8) 0.032(8) 0.022(7) 0.003(6) -0.002(6) 0.010(6) C3B 0.040(9) 0.023(7) 0.038(8) 0.007(6) 0.010(6) 0.003(6) C4B 0.049(10) 0.042(9) 0.025(8) 0.010(7) -0.002(7) 0.012(8) C5B 0.037(9) 0.050(10) 0.028(8) 0.001(7) -0.005(6) 0.003(8) C6B 0.019(7) 0.055(9) 0.015(6) 0.008(6) -0.001(5) -0.011(6) C1C 0.026(3) 0.027(3) 0.027(3) 0.0009(19) 0.0055(19) -0.0007(19) C2C 0.031(8) 0.033(8) 0.015(6) -0.005(6) 0.003(5) -0.003(6) C3C 0.043(10) 0.057(11) 0.032(8) 0.016(8) 0.006(7) 0.003(8) C4C 0.016(7) 0.055(10) 0.046(9) 0.027(8) -0.010(6) -0.017(7) C5C 0.045(10) 0.026(8) 0.038(9) 0.005(7) -0.014(7) -0.013(7) C6C 0.015(6) 0.040(8) 0.029(7) 0.020(6) -0.001(5) -0.014(6) C1S 0.045(6) 0.026(5) 0.030(6) -0.014(5) 0.025(5) -0.014(5) C2S 0.045(6) 0.026(6) 0.030(6) -0.014(5) 0.025(5) -0.014(5) C3S 0.045(6) 0.026(6) 0.031(6) -0.014(5) 0.025(5) -0.014(5) C4S 0.045(6) 0.026(6) 0.031(6) -0.014(5) 0.025(5) -0.014(5) C5S 0.045(6) 0.026(6) 0.030(6) -0.014(5) 0.025(5) -0.014(5) C6S 0.045(6) 0.026(6) 0.030(6) -0.014(5) 0.025(5) -0.014(5) C7S 0.045(6) 0.029(6) 0.032(7) -0.015(6) 0.023(6) -0.014(6) C8S 0.108(14) 0.107(14) 0.097(11) -0.059(11) -0.033(12) 0.065(10) C9S 0.107(14) 0.107(14) 0.097(11) -0.059(11) -0.032(12) 0.065(10) C10S 0.107(14) 0.107(14) 0.097(11) -0.059(11) -0.033(12) 0.065(10) C11S 0.107(14) 0.106(14) 0.097(11) -0.059(11) -0.033(12) 0.065(10) C12S 0.107(14) 0.107(14) 0.097(11) -0.059(11) -0.033(12) 0.065(10) C13S 0.107(14) 0.107(14) 0.097(11) -0.059(11) -0.033(12) 0.065(10) C14S 0.109(14) 0.108(14) 0.100(12) -0.059(12) -0.032(12) 0.063(11) _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 C13 1.935(12) . ? Ru1 C1 1.965(12) . ? Ru1 O1 2.162(9) . ? Ru1 O2 2.237(8) . ? Ru1 P1 2.284(3) . ? Ru1 C25 2.551(14) . ? Ru1 Br1 2.6018(16) . ? P1 C1B 1.826(13) . ? P1 C1C 1.835(13) . ? P1 C1A 1.836(12) . ? S1 C7 1.728(12) . ? S1 C1 1.766(13) . ? S2 C19 1.733(14) . ? S2 C13 1.757(13) . ? N1 C1 1.373(14) . ? N1 C2 1.412(15) . ? N1 C8 1.460(16) . ? N2 C13 1.376(15) . ? N2 C14 1.398(16) . ? N2 C20 1.469(16) . ? O1 C25 1.264(15) . ? O2 C25 1.245(15) . ? C2 C7 1.393(17) . ? C2 C3 1.394(17) . ? C3 C4 1.366(19) . ? C4 C5 1.40(2) . ? C5 C6 1.389(18) . ? C6 C7 1.403(17) . ? C8 C9 1.493(19) . ? C9 C10 1.34(2) . ? C10 C12 1.52(2) . ? C10 C11 1.52(2) . ? C14 C19 1.393(18) . ? C14 C15 1.395(17) . ? C15 C16 1.42(2) . ? C16 C17 1.40(2) . ? C17 C18 1.386(19) . ? C18 C19 1.388(19) . ? C20 C21 1.490(18) . ? C21 C22 1.342(17) . ? C22 C23 1.48(2) . ? C22 C24 1.50(2) . ? C25 C26 1.472(19) . ? C1A C6A 1.378(17) . ? C1A C2A 1.392(18) . ? C2A C3A 1.40(2) . ? C3A C4A 1.36(2) . ? C4A C5A 1.41(2) . ? C5A C6A 1.381(19) . ? C1B C2B 1.398(19) . ? C1B C6B 1.399(17) . ? C2B C3B 1.412(17) . ? C3B C4B 1.375(19) . ? C4B C5B 1.38(2) . ? C5B C6B 1.400(18) . ? C1C C6C 1.385(19) . ? C1C C2C 1.420(18) . ? C2C C3C 1.37(2) . ? C3C C4C 1.37(2) . ? C4C C5C 1.37(2) . ? C5C C6C 1.384(18) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S C7S 1.495(5) . ? C2S C3S 1.3900 . ? C3S C4S 1.3900 . ? C4S C5S 1.3900 . ? C5S C6S 1.3900 . ? C8S C9S 1.3900 . ? C8S C13S 1.3900 . ? C9S C10S 1.3900 . ? C10S C11S 1.3900 . ? C11S C12S 1.3900 . ? C12S C13S 1.3900 . ? C13S C14S 1.498(5) . ? 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 C13 Ru1 C1 93.2(5) . . ? C13 Ru1 O1 85.1(4) . . ? C1 Ru1 O1 100.4(4) . . ? C13 Ru1 O2 88.1(4) . . ? C1 Ru1 O2 159.1(4) . . ? O1 Ru1 O2 58.9(3) . . ? C13 Ru1 P1 95.7(4) . . ? C1 Ru1 P1 94.8(4) . . ? O1 Ru1 P1 164.7(2) . . ? O2 Ru1 P1 105.8(2) . . ? C13 Ru1 C25 86.0(5) . . ? C1 Ru1 C25 130.0(5) . . ? O1 Ru1 C25 29.7(3) . . ? O2 Ru1 C25 29.2(3) . . ? P1 Ru1 C25 135.0(3) . . ? C13 Ru1 Br1 171.1(4) . . ? C1 Ru1 Br1 92.1(4) . . ? O1 Ru1 Br1 87.0(2) . . ? O2 Ru1 Br1 84.4(2) . . ? P1 Ru1 Br1 91.02(9) . . ? C25 Ru1 Br1 85.1(3) . . ? C1B P1 C1C 100.6(6) . . ? C1B P1 C1A 101.5(6) . . ? C1C P1 C1A 100.3(6) . . ? C1B P1 Ru1 115.9(5) . . ? C1C P1 Ru1 114.2(4) . . ? C1A P1 Ru1 121.3(4) . . ? C7 S1 C1 94.2(6) . . ? C19 S2 C13 94.9(6) . . ? C1 N1 C2 116.6(11) . . ? C1 N1 C8 123.7(11) . . ? C2 N1 C8 119.7(10) . . ? C13 N2 C14 118.3(11) . . ? C13 N2 C20 122.2(11) . . ? C14 N2 C20 119.5(10) . . ? C25 O1 Ru1 92.5(8) . . ? C25 O2 Ru1 89.5(7) . . ? N1 C1 S1 107.0(9) . . ? N1 C1 Ru1 126.7(9) . . ? S1 C1 Ru1 125.8(6) . . ? C7 C2 C3 119.9(12) . . ? C7 C2 N1 112.5(10) . . ? C3 C2 N1 127.6(12) . . ? C4 C3 C2 118.3(13) . . ? C3 C4 C5 121.7(12) . . ? C6 C5 C4 121.4(12) . . ? C5 C6 C7 116.2(12) . . ? C2 C7 C6 122.4(11) . . ? C2 C7 S1 109.6(9) . . ? C6 C7 S1 127.7(10) . . ? N1 C8 C9 112.0(11) . . ? C10 C9 C8 126.4(15) . . ? C9 C10 C12 119.4(16) . . ? C9 C10 C11 124.8(16) . . ? C12 C10 C11 115.7(14) . . ? N2 C13 S2 105.6(9) . . ? N2 C13 Ru1 133.6(9) . . ? S2 C13 Ru1 120.5(6) . . ? C19 C14 C15 121.7(12) . . ? C19 C14 N2 111.8(11) . . ? C15 C14 N2 126.5(12) . . ? C14 C15 C16 116.7(13) . . ? C17 C16 C15 121.4(13) . . ? C18 C17 C16 120.3(13) . . ? C17 C18 C19 118.9(13) . . ? C18 C19 C14 121.0(13) . . ? C18 C19 S2 129.8(11) . . ? C14 C19 S2 109.2(10) . . ? N2 C20 C21 111.3(11) . . ? C22 C21 C20 127.2(13) . . ? C21 C22 C23 122.2(14) . . ? C21 C22 C24 120.0(14) . . ? C23 C22 C24 117.8(12) . . ? O2 C25 O1 119.1(12) . . ? O2 C25 C26 120.3(12) . . ? O1 C25 C26 120.4(12) . . ? O2 C25 Ru1 61.3(7) . . ? O1 C25 Ru1 57.9(7) . . ? C26 C25 Ru1 175.8(10) . . ? C6A C1A C2A 118.3(12) . . ? C6A C1A P1 117.4(9) . . ? C2A C1A P1 124.3(10) . . ? C1A C2A C3A 120.3(13) . . ? C4A C3A C2A 121.0(16) . . ? C3A C4A C5A 119.0(15) . . ? C6A C5A C4A 119.4(13) . . ? C1A C6A C5A 121.9(13) . . ? C2B C1B C6B 117.4(12) . . ? C2B C1B P1 119.1(10) . . ? C6B C1B P1 123.5(10) . . ? C1B C2B C3B 121.0(12) . . ? C4B C3B C2B 119.6(13) . . ? C3B C4B C5B 120.9(13) . . ? C4B C5B C6B 119.3(13) . . ? C1B C6B C5B 121.8(13) . . ? C6C C1C C2C 117.8(12) . . ? C6C C1C P1 121.9(10) . . ? C2C C1C P1 120.3(10) . . ? C3C C2C C1C 121.3(13) . . ? C4C C3C C2C 118.4(15) . . ? C3C C4C C5C 122.4(14) . . ? C4C C5C C6C 119.3(14) . . ? C5C C6C C1C 120.8(14) . . ? C2S C1S C6S 120.0 . . ? C2S C1S C7S 123.8(15) . . ? C6S C1S C7S 116.2(15) . . ? C1S C2S C3S 120.0 . . ? C4S C3S C2S 120.0 . . ? C5S C4S C3S 120.0 . . ? C4S C5S C6S 120.0 . . ? C5S C6S C1S 120.0 . . ? C9S C8S C13S 120.0 . . ? C10S C9S C8S 120.0 . . ? C9S C10S C11S 120.0 . . ? C12S C11S C10S 120.0 . . ? C13S C12S C11S 120.0 . . ? C12S C13S C8S 120.0 . . ? C12S C13S C14S 119.4(3) . . ? C8S C13S C14S 119.4(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.545 _refine_diff_density_min -1.686 _refine_diff_density_rms 0.191