Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 222 #========================================================== # 1. Submission Details _publ_contact_author 'Lars Wesemann' _publ_contact_author_address ; Institut fur Anorganische Chemie Universitat Tubingen Auf der Morgenstelle 18 72076 Tubingen Germany ; _publ_contact_author_phone 04970712976227 _publ_contact_author_fax 0497071292436 _publ_contact_author_email lars.wesemann@uni-tuebingen.de _publ_requested_journal 'Dalton Transactions' #=========================================================== # 2. Title and Author list _publ_section_title ; 1-Amino-closo-dodecaborate: A new Ligand in Coordination Chemistry ; loop_ _publ_author_name _publ_author_address 'Marius Kirchmann' ; Institut fur Anorganische Chemie Universitat Tubingen Auf der Morgenstelle 18 72076 Tubingen Germany ; 'Lars Wesemann' ; Institut fur Anorganische Chemie Universitat Tubingen Auf der Morgenstelle 18 72076 Tubingen Germany ; #=========================================================== data_compound_2 _database_code_depnum_ccdc_archive 'CCDC 662972' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H43 B12 Cl N P2 Ru, C13 H30 N, C H2 Cl2' _chemical_formula_sum 'C50 H75 B12 Cl3 N2 P2 Ru' _chemical_formula_weight 1103.20 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' B B 0.0013 0.0007 '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' 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' Ru Ru -1.2594 0.8363 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.1464(6) _cell_length_b 16.2652(11) _cell_length_c 17.3577(11) _cell_angle_alpha 79.964(5) _cell_angle_beta 85.277(5) _cell_angle_gamma 85.271(5) _cell_volume 2804.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description bloc _exptl_crystal_colour orange-red _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.306 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1148 _exptl_absorpt_coefficient_mu 0.516 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS 2T' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52899 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_sigmaI/netI 0.0394 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 29.30 _reflns_number_total 14887 _reflns_number_gt 12458 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-Area' _computing_cell_refinement 'STOE X-Area' _computing_data_reduction 'STOE X-Area' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP 3' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0535P)^2^+4.7879P] 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 14887 _refine_ls_number_parameters 634 _refine_ls_number_restraints 167 _refine_ls_R_factor_all 0.0632 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1235 _refine_ls_wR_factor_gt 0.1151 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.007 _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 Ru Ru 0.830564(19) 0.198773(13) 0.197854(12) 0.01875(6) Uani 1 1 d . . . Cl1 Cl 1.01973(6) 0.11174(5) 0.16278(4) 0.02895(14) Uani 1 1 d . . . P2 P 0.75502(6) 0.23284(4) 0.07698(4) 0.02002(13) Uani 1 1 d . . . P1 P 0.69882(7) 0.08869(4) 0.24489(4) 0.02286(13) Uani 1 1 d . . . N1 N 0.9683(2) 0.29789(16) 0.18091(14) 0.0268(5) Uani 1 1 d . . . H1A H 1.0537 0.2783 0.1839 0.032 Uiso 1 1 calc R . . H1B H 0.9579 0.3351 0.1366 0.032 Uiso 1 1 calc R . . C220 C 0.7621(3) 0.16430(17) 0.00337(15) 0.0231(5) Uani 1 1 d . . . C221 C 0.7038(3) 0.1953(2) -0.06722(17) 0.0329(6) Uani 1 1 d . . . H221 H 0.6571 0.2474 -0.0739 0.040 Uiso 1 1 calc R . . C222 C 0.7157(4) 0.1484(2) -0.12702(18) 0.0404(8) Uani 1 1 d . . . H222 H 0.6763 0.1691 -0.1737 0.048 Uiso 1 1 calc R . . C223 C 0.7854(3) 0.0711(2) -0.11810(19) 0.0388(7) Uani 1 1 d . . . H223 H 0.7933 0.0400 -0.1586 0.047 Uiso 1 1 calc R . . C225 C 0.8316(3) 0.08713(19) 0.01203(17) 0.0290(6) Uani 1 1 d . . . H225 H 0.8710 0.0661 0.0586 0.035 Uiso 1 1 calc R . . C210 C 0.5808(2) 0.27285(17) 0.08108(15) 0.0226(5) Uani 1 1 d . . . C215 C 0.4808(3) 0.22540(18) 0.06640(16) 0.0269(5) Uani 1 1 d . . . H215 H 0.5028 0.1751 0.0484 0.032 Uiso 1 1 calc R . . C214 C 0.3478(3) 0.2523(2) 0.07839(18) 0.0328(6) Uani 1 1 d . . . H214 H 0.2816 0.2195 0.0695 0.039 Uiso 1 1 calc R . . C213 C 0.3147(3) 0.3278(2) 0.1035(2) 0.0359(7) Uani 1 1 d . . . H213 H 0.2261 0.3466 0.1101 0.043 Uiso 1 1 calc R . . C212 C 0.4129(3) 0.3753(2) 0.11867(19) 0.0341(6) Uani 1 1 d . . . H212 H 0.3902 0.4259 0.1360 0.041 Uiso 1 1 calc R . . C110 C 0.5200(3) 0.10802(18) 0.26850(16) 0.0265(5) Uani 1 1 d . . . C115 C 0.4371(3) 0.0416(2) 0.2877(2) 0.0375(7) Uani 1 1 d . . . H11E H 0.4730 -0.0131 0.2890 0.045 Uiso 1 1 calc R . . C120 C 0.7560(3) 0.03217(18) 0.33944(16) 0.0283(6) Uani 1 1 d . . . C100 C 0.6993(3) 0.00398(18) 0.18704(17) 0.0299(6) Uani 1 1 d . . . C211 C 0.5456(3) 0.34809(18) 0.10831(17) 0.0283(6) Uani 1 1 d . . . H211 H 0.6111 0.3801 0.1195 0.034 Uiso 1 1 calc R . . C200 C 0.8481(3) 0.31584(17) 0.01608(15) 0.0244(5) Uani 1 1 d . . . C201 C 0.9839(3) 0.2959(2) 0.00177(17) 0.0305(6) Uani 1 1 d . . . H201 H 1.0213 0.2441 0.0245 0.037 Uiso 1 1 calc R . . C202 C 1.0629(3) 0.3521(2) -0.04550(19) 0.0387(7) Uani 1 1 d . . . H202 H 1.1530 0.3380 -0.0541 0.046 Uiso 1 1 calc R . . C203 C 1.0093(4) 0.4287(3) -0.0799(2) 0.0484(9) Uani 1 1 d . . . H203 H 1.0626 0.4667 -0.1116 0.058 Uiso 1 1 calc R . . C114 C 0.3022(3) 0.0563(3) 0.3048(2) 0.0436(8) Uani 1 1 d . . . H11D H 0.2488 0.0114 0.3172 0.052 Uiso 1 1 calc R . . C121 C 0.6722(3) 0.0195(2) 0.40717(18) 0.0372(7) Uani 1 1 d . . . H121 H 0.5838 0.0396 0.4059 0.045 Uiso 1 1 calc R . . C105 C 0.5963(3) 0.0016(2) 0.13863(18) 0.0353(6) Uani 1 1 d . . . H10E H 0.5252 0.0416 0.1378 0.042 Uiso 1 1 calc R . . C101 C 0.8055(4) -0.0559(2) 0.1856(2) 0.0415(8) Uani 1 1 d . . . H10A H 0.8752 -0.0554 0.2171 0.050 Uiso 1 1 calc R . . C224 C 0.8432(3) 0.0404(2) -0.04857(19) 0.0365(7) Uani 1 1 d . . . H224 H 0.8900 -0.0117 -0.0422 0.044 Uiso 1 1 calc R . . C204 C 0.8752(4) 0.4485(2) -0.0669(3) 0.0553(10) Uani 1 1 d . . . H204 H 0.8383 0.5000 -0.0906 0.066 Uiso 1 1 calc R . . C205 C 0.7947(3) 0.3929(2) -0.0191(2) 0.0403(7) Uani 1 1 d . . . H205 H 0.7047 0.4074 -0.0106 0.048 Uiso 1 1 calc R . . C104 C 0.5992(4) -0.0596(2) 0.0919(2) 0.0491(9) Uani 1 1 d . . . H10D H 0.5293 -0.0612 0.0609 0.059 Uiso 1 1 calc R . . C102 C 0.8087(5) -0.1162(2) 0.1378(3) 0.0578(11) Uani 1 1 d . . . H10B H 0.8807 -0.1554 0.1370 0.069 Uiso 1 1 calc R . . C103 C 0.7051(5) -0.1181(3) 0.0914(3) 0.0605(12) Uani 1 1 d . . . H10C H 0.7069 -0.1590 0.0598 0.073 Uiso 1 1 calc R . . C122 C 0.7203(4) -0.0235(3) 0.4772(2) 0.0469(9) Uani 1 1 d . . . H122 H 0.6635 -0.0316 0.5224 0.056 Uiso 1 1 calc R . . C123 C 0.8505(4) -0.0539(3) 0.4802(2) 0.0488(9) Uani 1 1 d . . . H123 H 0.8811 -0.0838 0.5268 0.059 Uiso 1 1 calc R . . C125 C 0.8897(3) 0.0041(2) 0.34422(18) 0.0341(6) Uani 1 1 d . . . H125 H 0.9485 0.0151 0.3003 0.041 Uiso 1 1 calc R . . C124 C 0.9356(4) -0.0399(2) 0.4139(2) 0.0421(8) Uani 1 1 d . . . H124 H 1.0239 -0.0600 0.4158 0.051 Uiso 1 1 calc R . . C111 C 0.4624(3) 0.1884(2) 0.26851(16) 0.0286(6) Uani 1 1 d . . . H11A H 0.5149 0.2338 0.2564 0.034 Uiso 1 1 calc R . . C112 C 0.3267(3) 0.2019(2) 0.28639(17) 0.0333(6) Uani 1 1 d . . . H11B H 0.2899 0.2562 0.2866 0.040 Uiso 1 1 calc R . . C113 C 0.2467(3) 0.1359(2) 0.30372(18) 0.0382(7) Uani 1 1 d . . . H11C H 0.1559 0.1453 0.3145 0.046 Uiso 1 1 calc R . . B102 B 0.7464(3) 0.29962(19) 0.27245(17) 0.0222(5) Uani 1 1 d . . . H102 H 0.7007 0.2689 0.2306 0.027 Uiso 1 1 calc R . . B101 B 0.9102(3) 0.3303(2) 0.25380(18) 0.0244(6) Uani 1 1 d . . . B103 B 0.8681(3) 0.2458(2) 0.32904(18) 0.0271(6) Uani 1 1 d . . . H103 H 0.9025 0.1808 0.3247 0.033 Uiso 1 1 calc R . . B104 B 0.9800(3) 0.3196(2) 0.3448(2) 0.0309(7) Uani 1 1 d . . . H104 H 1.0863 0.3030 0.3515 0.037 Uiso 1 1 calc R . . B108 B 0.7087(3) 0.2690(2) 0.37341(18) 0.0289(6) Uani 1 1 d . . . H108 H 0.6405 0.2206 0.3984 0.035 Uiso 1 1 calc R . . B110 B 0.8863(3) 0.3903(3) 0.3983(2) 0.0371(8) Uani 1 1 d . . . H110 H 0.9321 0.4203 0.4406 0.044 Uiso 1 1 calc R . . B111 B 0.7599(3) 0.4440(2) 0.3394(2) 0.0353(8) Uani 1 1 d . . . H111 H 0.7232 0.5089 0.3431 0.042 Uiso 1 1 calc R . . B112 B 0.7202(3) 0.3596(3) 0.4153(2) 0.0368(8) Uani 1 1 d . . . H112 H 0.6585 0.3700 0.4683 0.044 Uiso 1 1 calc R . . B105 B 0.9223(3) 0.4205(2) 0.2957(2) 0.0316(7) Uani 1 1 d . . . H105 H 0.9904 0.4692 0.2714 0.038 Uiso 1 1 calc R . . B106 B 0.7768(3) 0.4064(2) 0.2487(2) 0.0277(6) Uani 1 1 d . . . H106 H 0.7520 0.4458 0.1929 0.033 Uiso 1 1 calc R . . B107 B 0.6496(3) 0.3698(2) 0.3226(2) 0.0297(6) Uani 1 1 d . . . H107 H 0.5437 0.3861 0.3147 0.036 Uiso 1 1 calc R . . B109 B 0.8559(3) 0.2814(3) 0.4198(2) 0.0352(7) Uani 1 1 d . . . H109 H 0.8826 0.2410 0.4747 0.042 Uiso 1 1 calc R . . N2 N 0.2875(4) 0.3092(2) 0.5333(2) 0.0599(10) Uani 1 1 d D . . C20 C 0.3223(7) 0.2589(3) 0.4671(3) 0.0859(19) Uani 1 1 d . B . H20A H 0.2495 0.2647 0.4341 0.129 Uiso 1 1 calc R . . H20B H 0.3395 0.2009 0.4890 0.129 Uiso 1 1 calc R . . H20C H 0.3998 0.2793 0.4367 0.129 Uiso 1 1 calc R . . C29 C 0.4025(5) 0.2986(3) 0.5839(3) 0.0595(11) Uani 1 1 d DU A . H29A H 0.3915 0.3408 0.6175 0.071 Uiso 0.771(9) 1 calc PR A 1 H29B H 0.4832 0.3083 0.5505 0.071 Uiso 0.771(9) 1 calc PR A 1 H29C H 0.4619 0.3413 0.5602 0.071 Uiso 0.229(9) 1 d PR A 2 H29D H 0.3683 0.3131 0.6340 0.071 Uiso 0.229(9) 1 d PR A 2 C21 C 0.1653(6) 0.2780(4) 0.5754(3) 0.0795(16) Uani 1 1 d U B 2 H21A H 0.1798 0.2181 0.5925 0.095 Uiso 1 1 calc R B 2 H21B H 0.0958 0.2868 0.5391 0.095 Uiso 1 1 calc R B 2 C22 C 0.1172(6) 0.3180(4) 0.6460(4) 0.0822(16) Uani 1 1 d U B 2 H22A H 0.0974 0.3775 0.6293 0.099 Uiso 1 1 calc R B 2 H22B H 0.1866 0.3110 0.6823 0.099 Uiso 1 1 calc R B 2 C23 C -0.0085(7) 0.2781(4) 0.6880(4) 0.098(2) Uani 1 1 d U B 2 H23A H -0.0807 0.2897 0.6535 0.118 Uiso 1 1 calc R B 2 H23B H 0.0087 0.2179 0.7005 0.118 Uiso 1 1 calc R B 2 C24 C -0.0482(8) 0.3130(4) 0.7631(4) 0.109(2) Uani 1 1 d U B 2 H24A H -0.1260 0.2877 0.7886 0.164 Uiso 1 1 calc R B 2 H24B H -0.0665 0.3725 0.7507 0.164 Uiso 1 1 calc R B 2 H24C H 0.0229 0.3009 0.7975 0.164 Uiso 1 1 calc R B 2 Cl2A Cl 0.5998(3) 0.69498(17) 0.18800(13) 0.0875(8) Uiso 0.771(8) 1 d PD C 1 Cl2C Cl 0.5763(2) 0.57620(11) 0.08240(12) 0.0556(5) Uiso 0.771(8) 1 d PD C 1 Cl2B Cl 0.6575(12) 0.6705(6) 0.1934(5) 0.092(3) Uiso 0.229(8) 1 d PD C 2 Cl2D Cl 0.5401(8) 0.5866(4) 0.1020(4) 0.0592(17) Uiso 0.229(8) 1 d PD C 2 C2 C 0.5687(7) 0.5949(4) 0.1810(4) 0.099(2) Uiso 1 1 d D . . H2A H 0.4813 0.5835 0.2056 0.118 Uiso 0.771(8) 1 calc PR C 1 H2B H 0.6327 0.5564 0.2097 0.118 Uiso 0.771(8) 1 calc PR C 1 H2C H 0.6228 0.5484 0.2043 0.118 Uiso 0.229(8) 1 d PR C 2 H2D H 0.4825 0.5953 0.2083 0.118 Uiso 0.229(8) 1 d PR C 2 C30A C 0.4188(6) 0.2095(3) 0.6366(3) 0.0522(14) Uani 0.771(9) 1 d PDU A 1 H30A H 0.3492 0.2045 0.6786 0.063 Uiso 0.771(9) 1 calc PR A 1 H30B H 0.4103 0.1667 0.6052 0.063 Uiso 0.771(9) 1 calc PR A 1 C31A C 0.5536(6) 0.1962(4) 0.6715(3) 0.0583(16) Uani 0.771(9) 1 d PDU A 1 H31A H 0.5690 0.2468 0.6908 0.070 Uiso 0.771(9) 1 calc PR A 1 H31B H 0.5478 0.1518 0.7166 0.070 Uiso 0.771(9) 1 calc PR A 1 C31B C 0.6058(16) 0.2572(8) 0.6263(14) 0.076(5) Uani 0.229(9) 1 d PDU A 2 H31C H 0.6437 0.3033 0.5906 0.091 Uiso 0.229(9) 1 calc PR A 2 H31D H 0.5926 0.2691 0.6793 0.091 Uiso 0.229(9) 1 calc PR A 2 C30B C 0.4861(18) 0.2250(10) 0.5974(12) 0.059(4) Uani 0.229(9) 1 d PDU A 2 H30C H 0.5088 0.2022 0.5496 0.071 Uiso 0.229(9) 1 calc PR A 2 H30D H 0.4462 0.1828 0.6368 0.071 Uiso 0.229(9) 1 calc PR A 2 C32 C 0.6730(7) 0.1750(5) 0.6204(5) 0.113(2) Uani 1 1 d DU . . H32A H 0.7503 0.1686 0.6499 0.136 Uiso 0.771(9) 1 calc PR A 1 H32B H 0.6833 0.2191 0.5762 0.136 Uiso 0.771(9) 1 calc PR A 1 H32C H 0.6622 0.1236 0.6024 0.136 Uiso 0.771(9) 1 calc PR A 1 H32E H 0.7621 0.1755 0.6351 0.136 Uiso 0.229(9) 1 d PR A 2 H32F H 0.6748 0.1645 0.5676 0.136 Uiso 0.229(9) 1 d PR A 2 H32G H 0.6286 0.1317 0.6552 0.136 Uiso 0.229(9) 1 d PR A 2 C25A C 0.2316(7) 0.3969(4) 0.5018(4) 0.0495(19) Uiso 0.606(11) 1 d PD B 1 H25A H 0.1491 0.3941 0.4781 0.059 Uiso 0.606(11) 1 calc PR B 1 H25B H 0.2134 0.4285 0.5444 0.059 Uiso 0.606(11) 1 calc PR B 1 C26A C 0.3288(13) 0.4390(8) 0.4426(8) 0.119(5) Uiso 0.606(11) 1 d PD B 1 H26A H 0.3609 0.4036 0.4045 0.143 Uiso 0.606(11) 1 calc PR B 1 H26B H 0.4035 0.4544 0.4671 0.143 Uiso 0.606(11) 1 calc PR B 1 C25B C 0.3144(10) 0.4033(5) 0.4961(5) 0.040(2) Uiso 0.394(11) 1 d PD B 2 H25C H 0.2963 0.4390 0.5355 0.048 Uiso 0.394(11) 1 calc PR B 2 H25D H 0.4063 0.4069 0.4763 0.048 Uiso 0.394(11) 1 calc PR B 2 C26B C 0.2258(16) 0.4307(8) 0.4311(8) 0.081(5) Uiso 0.394(11) 1 d PD B 2 H26C H 0.1344 0.4221 0.4497 0.098 Uiso 0.394(11) 1 calc PR B 2 H26D H 0.2495 0.3987 0.3891 0.098 Uiso 0.394(11) 1 calc PR B 2 C27 C 0.2423(7) 0.5214(4) 0.4020(4) 0.0938(18) Uiso 1 1 d D . . H27A H 0.1642 0.5073 0.3797 0.113 Uiso 0.606(11) 1 calc PR B 1 H27B H 0.2173 0.5606 0.4378 0.113 Uiso 0.606(11) 1 calc PR B 1 H27C H 0.1579 0.5439 0.3819 0.113 Uiso 0.394(11) 1 d PR B 2 H27D H 0.2529 0.5472 0.4472 0.113 Uiso 0.394(11) 1 d PR B 2 C28 C 0.3398(10) 0.5499(7) 0.3450(6) 0.160(4) Uiso 1 1 d D B . H28A H 0.3055 0.5994 0.3121 0.192 Uiso 0.606(11) 1 calc PR B 1 H28B H 0.3662 0.5073 0.3138 0.192 Uiso 0.606(11) 1 calc PR B 1 H28C H 0.4150 0.5627 0.3698 0.192 Uiso 0.606(11) 1 calc PR B 1 H28E H 0.3339 0.6099 0.3324 0.192 Uiso 0.394(11) 1 d PR B 2 H28F H 0.3279 0.5268 0.2990 0.192 Uiso 0.394(11) 1 d PR B 2 H28G H 0.4253 0.5306 0.3637 0.192 Uiso 0.394(11) 1 d 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 Ru 0.01371(9) 0.02430(10) 0.02031(9) -0.00953(7) -0.00185(6) -0.00055(7) Cl1 0.0204(3) 0.0384(4) 0.0307(3) -0.0161(3) -0.0050(2) 0.0072(3) P2 0.0160(3) 0.0238(3) 0.0218(3) -0.0082(2) -0.0028(2) 0.0005(2) P1 0.0195(3) 0.0251(3) 0.0253(3) -0.0066(2) -0.0038(2) -0.0018(3) N1 0.0200(10) 0.0383(13) 0.0257(11) -0.0141(9) 0.0024(8) -0.0094(10) C220 0.0209(11) 0.0291(13) 0.0213(11) -0.0095(10) -0.0015(9) -0.0022(10) C221 0.0389(16) 0.0344(15) 0.0268(13) -0.0089(11) -0.0089(11) 0.0045(13) C222 0.0475(19) 0.0504(19) 0.0261(14) -0.0137(13) -0.0133(13) 0.0065(16) C223 0.0379(16) 0.0519(19) 0.0328(15) -0.0257(14) -0.0064(12) 0.0037(14) C225 0.0252(13) 0.0361(15) 0.0283(13) -0.0135(11) -0.0062(10) 0.0049(11) C210 0.0161(11) 0.0277(12) 0.0243(12) -0.0057(10) -0.0033(9) 0.0007(10) C215 0.0220(12) 0.0283(13) 0.0314(13) -0.0050(11) -0.0064(10) -0.0030(10) C214 0.0202(12) 0.0387(16) 0.0394(16) -0.0025(12) -0.0079(11) -0.0045(12) C213 0.0175(12) 0.0421(17) 0.0463(17) -0.0046(14) -0.0016(11) 0.0022(12) C212 0.0237(13) 0.0366(16) 0.0429(16) -0.0123(13) -0.0030(12) 0.0051(12) C110 0.0190(11) 0.0345(14) 0.0268(12) -0.0052(11) -0.0017(9) -0.0064(11) C115 0.0292(15) 0.0392(17) 0.0447(17) -0.0046(14) -0.0026(13) -0.0105(13) C120 0.0304(14) 0.0294(13) 0.0264(13) -0.0048(10) -0.0064(10) -0.0044(11) C100 0.0360(15) 0.0260(13) 0.0300(14) -0.0068(11) -0.0060(11) -0.0066(12) C211 0.0223(12) 0.0306(14) 0.0347(14) -0.0129(11) -0.0038(10) 0.0005(11) C200 0.0205(12) 0.0289(13) 0.0251(12) -0.0066(10) -0.0018(9) -0.0037(10) C201 0.0217(12) 0.0405(16) 0.0282(13) -0.0043(11) 0.0004(10) -0.0006(12) C202 0.0254(14) 0.055(2) 0.0342(15) -0.0033(14) 0.0027(11) -0.0066(14) C203 0.0418(19) 0.049(2) 0.051(2) 0.0040(16) 0.0069(16) -0.0171(17) C114 0.0295(15) 0.059(2) 0.0429(18) -0.0036(16) -0.0001(13) -0.0203(16) C121 0.0348(16) 0.0462(18) 0.0309(15) -0.0050(13) -0.0029(12) -0.0065(14) C105 0.0406(17) 0.0341(15) 0.0337(15) -0.0064(12) -0.0098(12) -0.0092(13) C101 0.051(2) 0.0338(16) 0.0436(18) -0.0151(14) -0.0129(15) 0.0042(15) C224 0.0341(15) 0.0399(17) 0.0391(16) -0.0202(13) -0.0056(12) 0.0084(13) C204 0.046(2) 0.0359(18) 0.075(3) 0.0123(18) 0.0041(19) -0.0020(16) C205 0.0282(15) 0.0337(16) 0.055(2) 0.0004(14) 0.0003(14) 0.0004(13) C104 0.067(3) 0.0438(19) 0.0424(19) -0.0118(15) -0.0129(17) -0.0218(19) C102 0.083(3) 0.0352(18) 0.060(2) -0.0216(17) -0.016(2) 0.0131(19) C103 0.096(4) 0.040(2) 0.054(2) -0.0250(18) -0.015(2) -0.009(2) C122 0.052(2) 0.061(2) 0.0262(15) 0.0027(15) -0.0043(14) -0.0139(18) C123 0.058(2) 0.054(2) 0.0348(17) 0.0040(15) -0.0190(16) -0.0108(18) C125 0.0301(14) 0.0406(16) 0.0318(14) -0.0056(12) -0.0082(11) 0.0004(13) C124 0.0401(18) 0.0489(19) 0.0376(17) -0.0026(14) -0.0158(14) -0.0016(15) C111 0.0213(12) 0.0392(15) 0.0266(13) -0.0092(11) -0.0005(10) -0.0029(11) C112 0.0230(13) 0.0514(18) 0.0252(13) -0.0085(12) 0.0007(10) 0.0003(13) C113 0.0205(13) 0.067(2) 0.0273(14) -0.0068(14) -0.0027(10) -0.0053(14) B102 0.0177(12) 0.0285(14) 0.0233(13) -0.0100(11) -0.0020(10) -0.0051(11) B101 0.0185(12) 0.0314(15) 0.0270(14) -0.0135(12) -0.0007(10) -0.0057(11) B103 0.0222(14) 0.0319(15) 0.0286(14) -0.0092(12) -0.0025(11) -0.0007(12) B104 0.0202(13) 0.0433(18) 0.0337(16) -0.0182(14) -0.0053(12) 0.0000(13) B108 0.0236(14) 0.0415(18) 0.0228(14) -0.0089(12) 0.0014(11) -0.0042(13) B110 0.0266(15) 0.054(2) 0.0383(18) -0.0290(17) -0.0047(13) -0.0036(15) B111 0.0294(16) 0.0367(18) 0.0466(19) -0.0262(15) -0.0062(14) 0.0013(14) B112 0.0264(15) 0.058(2) 0.0330(17) -0.0286(16) 0.0008(13) -0.0005(15) B105 0.0254(15) 0.0355(17) 0.0392(17) -0.0172(14) -0.0030(13) -0.0098(13) B106 0.0250(14) 0.0282(15) 0.0331(15) -0.0119(12) -0.0043(12) -0.0037(12) B107 0.0217(14) 0.0377(17) 0.0337(16) -0.0183(13) -0.0026(12) 0.0017(13) B109 0.0295(16) 0.054(2) 0.0241(14) -0.0117(14) -0.0051(12) -0.0006(15) N2 0.088(3) 0.0485(19) 0.0481(19) -0.0166(15) -0.0302(19) 0.0080(19) C20 0.134(5) 0.074(3) 0.060(3) -0.036(3) -0.042(3) 0.026(3) C29 0.064(3) 0.063(3) 0.058(2) -0.021(2) -0.017(2) -0.009(2) C21 0.077(3) 0.085(4) 0.094(4) -0.051(3) -0.038(3) 0.004(3) C22 0.086(4) 0.085(4) 0.090(4) -0.044(3) -0.022(3) -0.005(3) C23 0.091(4) 0.086(4) 0.131(5) -0.052(4) -0.014(4) -0.010(3) C24 0.146(7) 0.077(4) 0.102(5) -0.018(4) 0.021(4) -0.011(4) C30A 0.065(3) 0.048(3) 0.046(3) -0.003(2) -0.018(3) -0.012(3) C31A 0.074(4) 0.049(3) 0.056(3) -0.006(2) -0.027(3) -0.010(3) C31B 0.054(9) 0.097(11) 0.072(13) 0.013(10) -0.013(9) -0.024(8) C30B 0.078(9) 0.061(9) 0.039(9) 0.000(8) -0.004(9) -0.024(7) C32 0.080(4) 0.102(5) 0.155(7) -0.021(5) 0.024(4) -0.021(4) _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 Ru N1 2.186(2) . ? Ru P2 2.2553(7) . ? Ru P1 2.3161(7) . ? Ru B102 2.329(3) . ? Ru Cl1 2.3914(7) . ? Ru B103 2.591(3) . ? P2 C220 1.830(3) . ? P2 C210 1.833(3) . ? P2 C200 1.839(3) . ? P1 C110 1.840(3) . ? P1 C100 1.840(3) . ? P1 C120 1.849(3) . ? N1 B101 1.511(4) . ? N1 H1A 0.9000 . ? N1 H1B 0.9000 . ? C220 C225 1.379(4) . ? C220 C221 1.400(4) . ? C221 C222 1.384(4) . ? C221 H221 0.9300 . ? C222 C223 1.381(5) . ? C222 H222 0.9300 . ? C223 C224 1.382(4) . ? C223 H223 0.9300 . ? C225 C224 1.393(4) . ? C225 H225 0.9300 . ? C210 C215 1.389(4) . ? C210 C211 1.396(4) . ? C215 C214 1.394(4) . ? C215 H215 0.9300 . ? C214 C213 1.380(5) . ? C214 H214 0.9300 . ? C213 C212 1.379(5) . ? C213 H213 0.9300 . ? C212 C211 1.389(4) . ? C212 H212 0.9300 . ? C110 C111 1.387(4) . ? C110 C115 1.402(4) . ? C115 C114 1.386(5) . ? C115 H11E 0.9300 . ? C120 C121 1.388(4) . ? C120 C125 1.400(4) . ? C100 C101 1.393(4) . ? C100 C105 1.400(4) . ? C211 H211 0.9300 . ? C200 C205 1.383(4) . ? C200 C201 1.401(4) . ? C201 C202 1.379(4) . ? C201 H201 0.9300 . ? C202 C203 1.375(5) . ? C202 H202 0.9300 . ? C203 C204 1.381(5) . ? C203 H203 0.9300 . ? C114 C113 1.366(5) . ? C114 H11D 0.9300 . ? C121 C122 1.397(5) . ? C121 H121 0.9300 . ? C105 C104 1.387(5) . ? C105 H10E 0.9300 . ? C101 C102 1.388(5) . ? C101 H10A 0.9300 . ? C224 H224 0.9300 . ? C204 C205 1.387(5) . ? C204 H204 0.9300 . ? C205 H205 0.9300 . ? C104 C103 1.376(6) . ? C104 H10D 0.9300 . ? C102 C103 1.381(6) . ? C102 H10B 0.9300 . ? C103 H10C 0.9300 . ? C122 C123 1.374(6) . ? C122 H122 0.9300 . ? C123 C124 1.378(5) . ? C123 H123 0.9300 . ? C125 C124 1.389(4) . ? C125 H125 0.9300 . ? C124 H124 0.9300 . ? C111 C112 1.394(4) . ? C111 H11A 0.9300 . ? C112 C113 1.377(5) . ? C112 H11B 0.9300 . ? C113 H11C 0.9300 . ? B102 B103 1.725(4) . ? B102 B107 1.746(4) . ? B102 B108 1.756(4) . ? B102 B106 1.760(5) . ? B102 B101 1.763(4) . ? B102 H102 1.1000 . ? B101 B106 1.754(4) . ? B101 B104 1.759(4) . ? B101 B105 1.763(4) . ? B101 B103 1.777(5) . ? B103 B109 1.763(5) . ? B103 B108 1.774(4) . ? B103 B104 1.787(5) . ? B103 H103 1.1000 . ? B104 B110 1.771(5) . ? B104 B105 1.788(5) . ? B104 B109 1.801(5) . ? B104 H104 1.1000 . ? B108 B112 1.769(5) . ? B108 B109 1.796(5) . ? B108 B107 1.802(5) . ? B108 H108 1.1000 . ? B110 B105 1.779(5) . ? B110 B111 1.783(5) . ? B110 B112 1.784(5) . ? B110 B109 1.791(6) . ? B110 H110 1.1000 . ? B111 B112 1.777(6) . ? B111 B106 1.777(5) . ? B111 B107 1.786(5) . ? B111 B105 1.797(5) . ? B111 H111 1.1000 . ? B112 B107 1.790(5) . ? B112 B109 1.793(5) . ? B112 H112 1.1000 . ? B105 B106 1.794(5) . ? B105 H105 1.1000 . ? B106 B107 1.804(5) . ? B106 H106 1.1000 . ? B107 H107 1.1000 . ? B109 H109 1.1000 . ? N2 C21 1.468(7) . ? N2 C29 1.499(5) . ? N2 C25A 1.516(7) . ? N2 C20 1.525(5) . ? N2 C25B 1.591(9) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C29 C30B 1.405(15) . ? C29 C30A 1.577(7) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 H29C 0.9700 . ? C29 H29D 0.9700 . ? C21 C22 1.514(7) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.549(9) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.522(9) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? Cl2A C2 1.709(7) . ? Cl2C C2 1.784(7) . ? Cl2B C2 1.635(9) . ? Cl2D C2 1.456(8) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 H2C 0.9483 . ? C2 H2D 0.9607 . ? C30A C31A 1.525(7) . ? C30A H30A 0.9700 . ? C30A H30B 0.9700 . ? C31A C32 1.494(8) . ? C31A H31A 0.9700 . ? C31A H31B 0.9700 . ? C31B C32 1.466(9) . ? C31B C30B 1.515(13) . ? C31B H31C 0.9700 . ? C31B H31D 0.9700 . ? C30B H30C 0.9700 . ? C30B H30D 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C32 H32E 0.9600 . ? C32 H32F 0.9600 . ? C32 H32G 0.9600 . ? C25A C26A 1.483(13) . ? C25A H25A 0.9700 . ? C25A H25B 0.9700 . ? C26A C27 1.624(12) . ? C26A H26A 0.9700 . ? C26A H26B 0.9700 . ? C25B C26B 1.485(14) . ? C25B H25C 0.9700 . ? C25B H25D 0.9700 . ? C26B C27 1.492(13) . ? C26B H26C 0.9700 . ? C26B H26D 0.9700 . ? C27 C28 1.388(10) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C27 H27C 0.9700 . ? C27 H27D 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C28 H28E 0.9600 . ? C28 H28F 0.9600 . ? C28 H28G 0.9600 . ? 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 N1 Ru P2 95.12(7) . . ? N1 Ru P1 166.93(6) . . ? P2 Ru P1 97.87(3) . . ? N1 Ru B102 71.73(9) . . ? P2 Ru B102 108.95(7) . . ? P1 Ru B102 102.46(8) . . ? N1 Ru Cl1 84.99(7) . . ? P2 Ru Cl1 96.76(2) . . ? P1 Ru Cl1 94.88(3) . . ? B102 Ru Cl1 146.35(7) . . ? N1 Ru B103 68.36(9) . . ? P2 Ru B103 147.82(8) . . ? P1 Ru B103 99.47(8) . . ? B102 Ru B103 40.62(10) . . ? Cl1 Ru B103 108.48(7) . . ? C220 P2 C210 102.91(12) . . ? C220 P2 C200 96.25(12) . . ? C210 P2 C200 106.48(12) . . ? C220 P2 Ru 126.15(9) . . ? C210 P2 Ru 111.49(8) . . ? C200 P2 Ru 111.32(9) . . ? C110 P1 C100 101.08(14) . . ? C110 P1 C120 102.18(13) . . ? C100 P1 C120 102.30(13) . . ? C110 P1 Ru 120.76(10) . . ? C100 P1 Ru 118.29(10) . . ? C120 P1 Ru 109.67(10) . . ? B101 N1 Ru 92.17(16) . . ? B101 N1 H1A 113.3 . . ? Ru N1 H1A 113.3 . . ? B101 N1 H1B 113.3 . . ? Ru N1 H1B 113.3 . . ? H1A N1 H1B 110.6 . . ? C225 C220 C221 119.2(2) . . ? C225 C220 P2 122.7(2) . . ? C221 C220 P2 117.9(2) . . ? C222 C221 C220 120.0(3) . . ? C222 C221 H221 120.0 . . ? C220 C221 H221 120.0 . . ? C223 C222 C221 120.7(3) . . ? C223 C222 H222 119.7 . . ? C221 C222 H222 119.7 . . ? C222 C223 C224 119.5(3) . . ? C222 C223 H223 120.2 . . ? C224 C223 H223 120.2 . . ? C220 C225 C224 120.4(3) . . ? C220 C225 H225 119.8 . . ? C224 C225 H225 119.8 . . ? C215 C210 C211 118.7(2) . . ? C215 C210 P2 121.3(2) . . ? C211 C210 P2 119.5(2) . . ? C210 C215 C214 120.8(3) . . ? C210 C215 H215 119.6 . . ? C214 C215 H215 119.6 . . ? C213 C214 C215 119.8(3) . . ? C213 C214 H214 120.1 . . ? C215 C214 H214 120.1 . . ? C212 C213 C214 120.1(3) . . ? C212 C213 H213 120.0 . . ? C214 C213 H213 120.0 . . ? C213 C212 C211 120.4(3) . . ? C213 C212 H212 119.8 . . ? C211 C212 H212 119.8 . . ? C111 C110 C115 117.5(3) . . ? C111 C110 P1 121.5(2) . . ? C115 C110 P1 120.9(2) . . ? C114 C115 C110 120.8(3) . . ? C114 C115 H11E 119.6 . . ? C110 C115 H11E 119.6 . . ? C121 C120 C125 118.4(3) . . ? C121 C120 P1 122.4(2) . . ? C125 C120 P1 119.2(2) . . ? C101 C100 C105 118.0(3) . . ? C101 C100 P1 121.4(2) . . ? C105 C100 P1 120.4(2) . . ? C212 C211 C210 120.2(3) . . ? C212 C211 H211 119.9 . . ? C210 C211 H211 119.9 . . ? C205 C200 C201 118.4(3) . . ? C205 C200 P2 125.8(2) . . ? C201 C200 P2 115.7(2) . . ? C202 C201 C200 120.9(3) . . ? C202 C201 H201 119.6 . . ? C200 C201 H201 119.6 . . ? C203 C202 C201 120.4(3) . . ? C203 C202 H202 119.8 . . ? C201 C202 H202 119.8 . . ? C202 C203 C204 119.2(3) . . ? C202 C203 H203 120.4 . . ? C204 C203 H203 120.4 . . ? C113 C114 C115 120.9(3) . . ? C113 C114 H11D 119.5 . . ? C115 C114 H11D 119.5 . . ? C120 C121 C122 120.2(3) . . ? C120 C121 H121 119.9 . . ? C122 C121 H121 119.9 . . ? C104 C105 C100 120.7(3) . . ? C104 C105 H10E 119.6 . . ? C100 C105 H10E 119.6 . . ? C102 C101 C100 120.8(3) . . ? C102 C101 H10A 119.6 . . ? C100 C101 H10A 119.6 . . ? C223 C224 C225 120.2(3) . . ? C223 C224 H224 119.9 . . ? C225 C224 H224 119.9 . . ? C203 C204 C205 121.1(3) . . ? C203 C204 H204 119.5 . . ? C205 C204 H204 119.5 . . ? C200 C205 C204 120.1(3) . . ? C200 C205 H205 120.0 . . ? C204 C205 H205 120.0 . . ? C103 C104 C105 120.3(4) . . ? C103 C104 H10D 119.9 . . ? C105 C104 H10D 119.9 . . ? C103 C102 C101 120.2(4) . . ? C103 C102 H10B 119.9 . . ? C101 C102 H10B 119.9 . . ? C104 C103 C102 119.9(3) . . ? C104 C103 H10C 120.0 . . ? C102 C103 H10C 120.0 . . ? C123 C122 C121 120.8(3) . . ? C123 C122 H122 119.6 . . ? C121 C122 H122 119.6 . . ? C122 C123 C124 119.7(3) . . ? C122 C123 H123 120.2 . . ? C124 C123 H123 120.2 . . ? C124 C125 C120 120.7(3) . . ? C124 C125 H125 119.6 . . ? C120 C125 H125 119.6 . . ? C123 C124 C125 120.2(3) . . ? C123 C124 H124 119.9 . . ? C125 C124 H124 119.9 . . ? C110 C111 C112 120.8(3) . . ? C110 C111 H11A 119.6 . . ? C112 C111 H11A 119.6 . . ? C113 C112 C111 120.7(3) . . ? C113 C112 H11B 119.7 . . ? C111 C112 H11B 119.7 . . ? C114 C113 C112 119.2(3) . . ? C114 C113 H11C 120.4 . . ? C112 C113 H11C 120.4 . . ? B103 B102 B107 111.4(2) . . ? B103 B102 B108 61.27(18) . . ? B107 B102 B108 61.93(19) . . ? B103 B102 B106 110.2(2) . . ? B107 B102 B106 61.94(19) . . ? B108 B102 B106 111.8(2) . . ? B103 B102 B101 61.22(18) . . ? B107 B102 B101 110.4(2) . . ? B108 B102 B101 110.9(2) . . ? B106 B102 B101 59.71(18) . . ? B103 B102 Ru 77.90(15) . . ? B107 B102 Ru 167.33(19) . . ? B108 B102 Ru 119.08(19) . . ? B106 B102 Ru 124.22(18) . . ? B101 B102 Ru 81.46(14) . . ? B103 B102 H102 120.1 . . ? B107 B102 H102 119.5 . . ? B108 B102 H102 119.3 . . ? B106 B102 H102 120.2 . . ? B101 B102 H102 120.8 . . ? Ru B102 H102 48.2 . . ? N1 B101 B106 120.5(2) . . ? N1 B101 B104 127.9(2) . . ? B106 B101 B104 110.1(2) . . ? N1 B101 B102 107.7(2) . . ? B106 B101 B102 60.07(18) . . ? B104 B101 B102 107.4(2) . . ? N1 B101 B105 136.2(3) . . ? B106 B101 B105 61.32(18) . . ? B104 B101 B105 61.01(19) . . ? B102 B101 B105 108.4(2) . . ? N1 B101 B103 110.4(2) . . ? B106 B101 B103 108.1(2) . . ? B104 B101 B103 60.72(19) . . ? B102 B101 B103 58.34(17) . . ? B105 B101 B103 109.3(2) . . ? B102 B103 B109 108.5(2) . . ? B102 B103 B108 60.21(17) . . ? B109 B103 B108 61.03(18) . . ? B102 B103 B101 60.44(18) . . ? B109 B103 B101 108.5(2) . . ? B108 B103 B101 109.5(2) . . ? B102 B103 B104 107.8(2) . . ? B109 B103 B104 61.0(2) . . ? B108 B103 B104 110.0(2) . . ? B101 B103 B104 59.15(18) . . ? B102 B103 Ru 61.49(13) . . ? B109 B103 Ru 167.6(2) . . ? B108 B103 Ru 106.55(17) . . ? B101 B103 Ru 73.87(14) . . ? B104 B103 Ru 127.47(19) . . ? B102 B103 H103 121.8 . . ? B109 B103 H103 121.0 . . ? B108 B103 H103 120.3 . . ? B101 B103 H103 121.5 . . ? B104 B103 H103 121.4 . . ? Ru B103 H103 64.5 . . ? B101 B104 B110 106.7(2) . . ? B101 B104 B103 60.12(18) . . ? B110 B104 B103 106.2(2) . . ? B101 B104 B105 59.62(18) . . ? B110 B104 B105 60.0(2) . . ? B103 B104 B105 107.7(2) . . ? B101 B104 B109 107.6(2) . . ? B110 B104 B109 60.2(2) . . ? B103 B104 B109 58.85(19) . . ? B105 B104 B109 108.9(2) . . ? B101 B104 H104 122.2 . . ? B110 B104 H104 122.6 . . ? B103 B104 H104 122.7 . . ? B105 B104 H104 121.3 . . ? B109 B104 H104 121.6 . . ? B102 B108 B112 105.4(2) . . ? B102 B108 B103 58.52(17) . . ? B112 B108 B103 106.5(2) . . ? B102 B108 B109 105.7(2) . . ? B112 B108 B109 60.4(2) . . ? B103 B108 B109 59.18(18) . . ? B102 B108 B107 58.77(18) . . ? B112 B108 B107 60.1(2) . . ? B103 B108 B107 106.6(2) . . ? B109 B108 B107 108.6(3) . . ? B102 B108 H108 124.0 . . ? B112 B108 H108 122.4 . . ? B103 B108 H108 123.0 . . ? B109 B108 H108 121.8 . . ? B107 B108 H108 121.6 . . ? B104 B110 B105 60.5(2) . . ? B104 B110 B111 108.5(2) . . ? B105 B110 B111 60.6(2) . . ? B104 B110 B112 108.6(2) . . ? B105 B110 B112 109.0(2) . . ? B111 B110 B112 59.8(2) . . ? B104 B110 B109 60.7(2) . . ? B105 B110 B109 109.7(2) . . ? B111 B110 B109 108.4(2) . . ? B112 B110 B109 60.2(2) . . ? B104 B110 H110 121.3 . . ? B105 B110 H110 120.7 . . ? B111 B110 H110 121.7 . . ? B112 B110 H110 121.5 . . ? B109 B110 H110 120.9 . . ? B112 B111 B106 108.4(2) . . ? B112 B111 B110 60.1(2) . . ? B106 B111 B110 107.5(2) . . ? B112 B111 B107 60.3(2) . . ? B106 B111 B107 60.85(18) . . ? B110 B111 B107 108.7(3) . . ? B112 B111 B105 108.5(3) . . ? B106 B111 B105 60.24(18) . . ? B110 B111 B105 59.6(2) . . ? B107 B111 B105 109.7(2) . . ? B112 B111 H111 121.5 . . ? B106 B111 H111 121.7 . . ? B110 B111 H111 122.1 . . ? B107 B111 H111 120.6 . . ? B105 B111 H111 121.2 . . ? B108 B112 B111 109.0(2) . . ? B108 B112 B110 108.7(2) . . ? B111 B112 B110 60.1(2) . . ? B108 B112 B107 60.83(19) . . ? B111 B112 B107 60.1(2) . . ? B110 B112 B107 108.5(3) . . ? B108 B112 B109 60.5(2) . . ? B111 B112 B109 108.6(2) . . ? B110 B112 B109 60.1(2) . . ? B107 B112 B109 109.2(2) . . ? B108 B112 H112 120.9 . . ? B111 B112 H112 121.4 . . ? B110 B112 H112 121.6 . . ? B107 B112 H112 121.1 . . ? B109 B112 H112 121.1 . . ? B101 B105 B110 106.1(3) . . ? B101 B105 B104 59.37(18) . . ? B110 B105 B104 59.5(2) . . ? B101 B105 B106 59.08(17) . . ? B110 B105 B106 106.9(2) . . ? B104 B105 B106 107.0(2) . . ? B101 B105 B111 105.9(2) . . ? B110 B105 B111 59.8(2) . . ? B104 B105 B111 107.1(3) . . ? B106 B105 B111 59.31(18) . . ? B101 B105 H105 123.2 . . ? B110 B105 H105 122.4 . . ? B104 B105 H105 122.1 . . ? B106 B105 H105 122.4 . . ? B111 B105 H105 122.5 . . ? B101 B106 B102 60.22(17) . . ? B101 B106 B111 107.2(2) . . ? B102 B106 B111 105.4(2) . . ? B101 B106 B105 59.60(18) . . ? B102 B106 B105 107.2(2) . . ? B111 B106 B105 60.45(19) . . ? B101 B106 B107 108.1(2) . . ? B102 B106 B107 58.63(18) . . ? B111 B106 B107 59.84(19) . . ? B105 B106 B107 109.0(2) . . ? B101 B106 H106 121.7 . . ? B102 B106 H106 123.3 . . ? B111 B106 H106 122.7 . . ? B105 B106 H106 121.3 . . ? B107 B106 H106 121.5 . . ? B102 B107 B111 105.6(2) . . ? B102 B107 B112 104.9(2) . . ? B111 B107 B112 59.6(2) . . ? B102 B107 B108 59.30(17) . . ? B111 B107 B108 107.1(2) . . ? B112 B107 B108 59.0(2) . . ? B102 B107 B106 59.43(17) . . ? B111 B107 B106 59.31(19) . . ? B112 B107 B106 106.6(2) . . ? B108 B107 B106 107.7(2) . . ? B102 B107 H107 123.6 . . ? B111 B107 H107 122.6 . . ? B112 B107 H107 123.2 . . ? B108 B107 H107 121.9 . . ? B106 B107 H107 122.0 . . ? B103 B109 B110 106.3(2) . . ? B103 B109 B112 105.9(2) . . ? B110 B109 B112 59.7(2) . . ? B103 B109 B108 59.79(18) . . ? B110 B109 B108 107.2(3) . . ? B112 B109 B108 59.07(19) . . ? B103 B109 B104 60.18(18) . . ? B110 B109 B104 59.1(2) . . ? B112 B109 B104 106.9(3) . . ? B108 B109 B104 108.4(2) . . ? B103 B109 H109 122.7 . . ? B110 B109 H109 122.6 . . ? B112 B109 H109 122.9 . . ? B108 B109 H109 121.7 . . ? B104 B109 H109 121.7 . . ? C21 N2 C29 113.2(4) . . ? C21 N2 C25A 97.5(4) . . ? C29 N2 C25A 118.9(4) . . ? C21 N2 C20 107.1(4) . . ? C29 N2 C20 108.2(4) . . ? C25A N2 C20 111.1(4) . . ? C21 N2 C25B 127.5(5) . . ? C29 N2 C25B 93.8(4) . . ? C25A N2 C25B 31.7(4) . . ? C20 N2 C25B 105.5(5) . . ? N2 C20 H20A 109.5 . . ? N2 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? N2 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C30B C29 N2 123.7(8) . . ? C30B C29 C30A 36.2(8) . . ? N2 C29 C30A 113.8(4) . . ? C30B C29 H29A 124.6 . . ? N2 C29 H29A 108.8 . . ? C30A C29 H29A 108.8 . . ? C30B C29 H29B 72.8 . . ? N2 C29 H29B 108.8 . . ? C30A C29 H29B 108.8 . . ? H29A C29 H29B 107.7 . . ? C30B C29 H29C 104.0 . . ? N2 C29 H29C 106.2 . . ? C30A C29 H29C 135.4 . . ? H29A C29 H29C 74.5 . . ? H29B C29 H29C 36.5 . . ? C30B C29 H29D 108.8 . . ? N2 C29 H29D 106.6 . . ? C30A C29 H29D 80.8 . . ? H29A C29 H29D 32.9 . . ? H29B C29 H29D 134.9 . . ? H29C C29 H29D 106.5 . . ? N2 C21 C22 115.2(4) . . ? N2 C21 H21A 108.5 . . ? C22 C21 H21A 108.5 . . ? N2 C21 H21B 108.5 . . ? C22 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? C21 C22 C23 110.9(5) . . ? C21 C22 H22A 109.5 . . ? C23 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C23 C22 H22B 109.5 . . ? H22A C22 H22B 108.0 . . ? C24 C23 C22 110.4(5) . . ? C24 C23 H23A 109.6 . . ? C22 C23 H23A 109.6 . . ? C24 C23 H23B 109.6 . . ? C22 C23 H23B 109.6 . . ? H23A C23 H23B 108.1 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? Cl2D C2 Cl2B 119.4(6) . . ? Cl2D C2 Cl2A 112.5(5) . . ? Cl2B C2 Cl2A 23.5(4) . . ? Cl2D C2 Cl2C 14.3(3) . . ? Cl2B C2 Cl2C 114.1(5) . . ? Cl2A C2 Cl2C 113.4(4) . . ? Cl2D C2 H2A 96.7 . . ? Cl2B C2 H2A 126.3 . . ? Cl2A C2 H2A 108.9 . . ? Cl2C C2 H2A 108.9 . . ? Cl2D C2 H2B 121.0 . . ? Cl2B C2 H2B 87.4 . . ? Cl2A C2 H2B 108.9 . . ? Cl2C C2 H2B 108.9 . . ? H2A C2 H2B 107.7 . . ? Cl2D C2 H2C 111.2 . . ? Cl2B C2 H2C 99.3 . . ? Cl2A C2 H2C 121.3 . . ? Cl2C C2 H2C 100.5 . . ? H2A C2 H2C 102.9 . . ? H2B C2 H2C 12.5 . . ? Cl2D C2 H2D 103.0 . . ? Cl2B C2 H2D 114.2 . . ? Cl2A C2 H2D 96.5 . . ? Cl2C C2 H2D 116.4 . . ? H2A C2 H2D 12.4 . . ? H2B C2 H2D 112.2 . . ? H2C C2 H2D 109.8 . . ? C31A C30A C29 110.8(4) . . ? C31A C30A H30A 109.5 . . ? C29 C30A H30A 109.5 . . ? C31A C30A H30B 109.5 . . ? C29 C30A H30B 109.5 . . ? H30A C30A H30B 108.1 . . ? C32 C31A C30A 118.6(6) . . ? C32 C31A H31A 107.7 . . ? C30A C31A H31A 107.7 . . ? C32 C31A H31B 107.7 . . ? C30A C31A H31B 107.7 . . ? H31A C31A H31B 107.1 . . ? C32 C31A H32G 39.4 . . ? C30A C31A H32G 116.0 . . ? H31A C31A H32G 134.5 . . ? H31B C31A H32G 71.8 . . ? C32 C31B C30B 86.5(10) . . ? C32 C31B H31C 114.2 . . ? C30B C31B H31C 114.2 . . ? C32 C31B H31D 114.2 . . ? C30B C31B H31D 114.2 . . ? H31C C31B H31D 111.4 . . ? C29 C30B C31B 101.2(11) . . ? C29 C30B H30C 111.5 . . ? C31B C30B H30C 111.5 . . ? C29 C30B H30D 111.5 . . ? C31B C30B H30D 111.5 . . ? H30C C30B H30D 109.3 . . ? C31B C32 C31A 51.0(9) . . ? C31B C32 H32A 107.9 . . ? C31A C32 H32A 109.5 . . ? C31B C32 H32B 62.1 . . ? C31A C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31B C32 H32C 142.1 . . ? C31A C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31B C32 H32E 107.7 . . ? C31A C32 H32E 123.2 . . ? H32A C32 H32E 17.0 . . ? H32B C32 H32E 94.1 . . ? H32C C32 H32E 109.8 . . ? C31B C32 H32F 110.3 . . ? C31A C32 H32F 127.1 . . ? H32A C32 H32F 123.3 . . ? H32B C32 H32F 58.5 . . ? H32C C32 H32F 51.0 . . ? H32E C32 H32F 109.5 . . ? C31B C32 H32G 110.5 . . ? C31A C32 H32G 59.4 . . ? H32A C32 H32G 94.1 . . ? H32B C32 H32G 156.4 . . ? H32C C32 H32G 61.3 . . ? H32E C32 H32G 109.5 . . ? H32F C32 H32G 109.5 . . ? C26A C25A N2 109.4(7) . . ? C26A C25A H25A 109.8 . . ? N2 C25A H25A 109.8 . . ? C26A C25A H25B 109.8 . . ? N2 C25A H25B 109.8 . . ? H25A C25A H25B 108.2 . . ? C25A C26A C27 102.7(8) . . ? C25A C26A H26A 111.2 . . ? C27 C26A H26A 111.2 . . ? C25A C26A H26B 111.2 . . ? C27 C26A H26B 111.2 . . ? H26A C26A H26B 109.1 . . ? C26B C25B N2 108.1(8) . . ? C26B C25B H25C 110.1 . . ? N2 C25B H25C 110.1 . . ? C26B C25B H25D 110.1 . . ? N2 C25B H25D 110.1 . . ? H25C C25B H25D 108.4 . . ? C25B C26B C27 107.5(10) . . ? C25B C26B H26C 110.2 . . ? C27 C26B H26C 110.2 . . ? C25B C26B H26D 110.2 . . ? C27 C26B H26D 110.2 . . ? H26C C26B H26D 108.5 . . ? C28 C27 C26B 122.9(9) . . ? C28 C27 C26A 96.4(8) . . ? C26B C27 C26A 41.2(7) . . ? C28 C27 H27A 112.5 . . ? C26B C27 H27A 72.9 . . ? C26A C27 H27A 112.5 . . ? C28 C27 H27B 112.5 . . ? C26B C27 H27B 118.3 . . ? C26A C27 H27B 112.5 . . ? H27A C27 H27B 110.0 . . ? C28 C27 H27C 106.6 . . ? C26B C27 H27C 105.4 . . ? C26A C27 H27C 146.5 . . ? H27A C27 H27C 36.1 . . ? H27B C27 H27C 81.1 . . ? C28 C27 H27D 106.9 . . ? C26B C27 H27D 107.4 . . ? C26A C27 H27D 88.8 . . ? H27A C27 H27D 131.9 . . ? H27B C27 H27D 25.9 . . ? H27C C27 H27D 106.8 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C28 H28E 111.5 . . ? H28A C28 H28E 32.1 . . ? H28B C28 H28E 131.9 . . ? H28C C28 H28E 79.2 . . ? C27 C28 H28F 107.8 . . ? H28A C28 H28F 80.4 . . ? H28B C28 H28F 32.3 . . ? H28C C28 H28F 134.9 . . ? H28E C28 H28F 109.5 . . ? C27 C28 H28G 109.1 . . ? H28A C28 H28G 134.5 . . ? H28B C28 H28G 79.0 . . ? H28C C28 H28G 33.3 . . ? H28E C28 H28G 109.5 . . ? H28F C28 H28G 109.5 . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 29.30 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 1.938 _refine_diff_density_min -1.164 _refine_diff_density_rms 0.086 #===END #=========================================================== data_compound_3 _database_code_depnum_ccdc_archive 'CCDC 662973' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H41 B12 Cl N P2 Ru, C16 H36 N, C H2 Cl2' _chemical_formula_sum 'C45 H79 B12 Cl3 N2 P2 Ru' _chemical_formula_weight 1047.18 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' B B 0.0013 0.0007 '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' 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' Ru Ru -1.2594 0.8363 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 44.843(3) _cell_length_b 10.7350(6) _cell_length_c 22.8933(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.678(5) _cell_angle_gamma 90.00 _cell_volume 11019.8(11) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description bloc _exptl_crystal_colour orange _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.262 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4384 _exptl_absorpt_coefficient_mu 0.521 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS 2T' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67861 _diffrn_reflns_av_R_equivalents 0.0458 _diffrn_reflns_av_sigmaI/netI 0.0206 _diffrn_reflns_limit_h_min -54 _diffrn_reflns_limit_h_max 54 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 5.67 _diffrn_reflns_theta_max 25.35 _reflns_number_total 9969 _reflns_number_gt 9053 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-AREA' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP 3' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0411P)^2^+25.2668P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9969 _refine_ls_number_parameters 604 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0396 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0891 _refine_ls_wR_factor_gt 0.0860 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.070 _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 Ru Ru 0.105819(4) 0.357943(16) 0.093565(7) 0.01800(6) Uani 1 1 d . . . Cl1 Cl 0.138795(12) 0.33579(5) 0.01202(2) 0.02632(13) Uani 1 1 d . . . P2 P 0.063275(12) 0.30496(6) 0.04635(2) 0.02086(12) Uani 1 1 d . . . P1 P 0.100648(13) 0.56732(5) 0.07316(2) 0.02189(13) Uani 1 1 d . . . N1 N 0.11806(4) 0.16610(18) 0.12061(8) 0.0239(4) Uani 1 1 d . . . H1A H 0.1030 0.1111 0.1168 0.029 Uiso 1 1 calc R . . H1B H 0.1347 0.1374 0.1035 0.029 Uiso 1 1 calc R . . C1 C 0.10378(6) 0.6150(2) -0.00461(10) 0.0278(5) Uani 1 1 d . . . H1C H 0.1076 0.7039 -0.0049 0.033 Uiso 1 1 calc R . . H1D H 0.1215 0.5749 -0.0198 0.033 Uiso 1 1 calc R . . C100 C 0.06794(5) 0.6523(2) 0.09913(11) 0.0266(5) Uani 1 1 d . . . C110 C 0.13174(6) 0.6641(2) 0.10088(10) 0.0267(5) Uani 1 1 d . . . C115 C 0.16080(6) 0.6324(3) 0.08412(13) 0.0364(6) Uani 1 1 d . . . H11E H 0.1640 0.5601 0.0627 0.044 Uiso 1 1 calc R . . C210 C 0.06311(5) 0.1608(2) 0.00261(10) 0.0233(5) Uani 1 1 d . . . C105 C 0.05896(6) 0.7641(2) 0.07274(11) 0.0332(6) Uani 1 1 d . . . H10E H 0.0698 0.7958 0.0416 0.040 Uiso 1 1 calc R . . C101 C 0.05158(6) 0.6083(3) 0.14608(12) 0.0387(6) Uani 1 1 d . . . H10A H 0.0573 0.5349 0.1647 0.046 Uiso 1 1 calc R . . C111 C 0.12774(6) 0.7715(2) 0.13412(11) 0.0334(6) Uani 1 1 d . . . H11A H 0.1088 0.7932 0.1465 0.040 Uiso 1 1 calc R . . C112 C 0.15208(8) 0.8465(3) 0.14889(13) 0.0433(7) Uani 1 1 d . . . H11B H 0.1492 0.9184 0.1708 0.052 Uiso 1 1 calc R . . C4 C 0.04672(5) 0.4159(2) -0.00543(10) 0.0278(5) Uani 1 1 d . . . H4A H 0.0291 0.3786 -0.0230 0.033 Uiso 1 1 calc R . . H4B H 0.0404 0.4894 0.0158 0.033 Uiso 1 1 calc R . . C3 C 0.06789(6) 0.4565(2) -0.05454(10) 0.0315(5) Uani 1 1 d . . . H3A H 0.0851 0.4021 -0.0544 0.038 Uiso 1 1 calc R . . H3B H 0.0577 0.4466 -0.0919 0.038 Uiso 1 1 calc R . . C2 C 0.07842(6) 0.5910(2) -0.04862(10) 0.0314(5) Uani 1 1 d . . . H2A H 0.0615 0.6418 -0.0376 0.038 Uiso 1 1 calc R . . H2B H 0.0848 0.6194 -0.0867 0.038 Uiso 1 1 calc R . . C215 C 0.08916(5) 0.0991(2) -0.01256(10) 0.0275(5) Uani 1 1 d . . . H215 H 0.1075 0.1287 0.0010 0.033 Uiso 1 1 calc R . . C214 C 0.08814(6) -0.0066(2) -0.04793(11) 0.0329(6) Uani 1 1 d . . . H214 H 0.1057 -0.0469 -0.0578 0.039 Uiso 1 1 calc R . . C213 C 0.06100(6) -0.0518(2) -0.06847(11) 0.0325(6) Uani 1 1 d . . . H213 H 0.0603 -0.1217 -0.0924 0.039 Uiso 1 1 calc R . . C212 C 0.03493(6) 0.0079(3) -0.05302(11) 0.0336(6) Uani 1 1 d . . . H212 H 0.0167 -0.0227 -0.0663 0.040 Uiso 1 1 calc R . . C211 C 0.03581(5) 0.1130(2) -0.01787(11) 0.0296(5) Uani 1 1 d . . . H211 H 0.0181 0.1523 -0.0078 0.035 Uiso 1 1 calc R . . C200 C 0.03233(5) 0.2738(2) 0.09618(10) 0.0250(5) Uani 1 1 d . . . C201 C 0.00823(6) 0.3543(3) 0.10264(12) 0.0388(6) Uani 1 1 d . . . H201 H 0.0070 0.4261 0.0800 0.047 Uiso 1 1 calc R . . C205 C 0.03331(6) 0.1667(2) 0.13047(11) 0.0300(5) Uani 1 1 d . . . H205 H 0.0492 0.1116 0.1267 0.036 Uiso 1 1 calc R . . C204 C 0.01096(6) 0.1412(3) 0.17011(11) 0.0366(6) Uani 1 1 d . . . H204 H 0.0119 0.0692 0.1927 0.044 Uiso 1 1 calc R . . B2 B 0.13812(6) 0.3641(2) 0.18276(11) 0.0213(5) Uani 1 1 d . . . B3 B 0.10051(6) 0.3425(2) 0.19530(11) 0.0205(5) Uani 1 1 d . . . B8 B 0.12023(6) 0.4567(2) 0.23643(11) 0.0236(5) Uani 1 1 d . . . H8 H 0.1167 0.5576 0.2318 0.028 Uiso 1 1 calc R . . B109 B 0.09295(6) 0.3578(3) 0.27004(11) 0.0248(5) Uani 1 1 d . . . H9 H 0.0718 0.3951 0.2866 0.030 Uiso 1 1 calc R . . B4 B 0.09514(6) 0.2049(3) 0.23694(11) 0.0248(5) Uani 1 1 d . . . H4 H 0.0754 0.1449 0.2323 0.030 Uiso 1 1 calc R . . B5 B 0.13163(7) 0.1417(3) 0.25177(12) 0.0281(6) Uani 1 1 d . . . H5 H 0.1354 0.0412 0.2574 0.034 Uiso 1 1 calc R . . B1 B 0.12317(6) 0.2103(2) 0.18323(11) 0.0223(5) Uani 1 1 d . . . N3 N 0.17697(5) 0.7598(2) 0.35064(9) 0.0286(4) Uani 1 1 d . . . C309 C 0.15026(6) 0.7759(3) 0.30990(11) 0.0312(5) Uani 1 1 d . . . H50A H 0.1506 0.8600 0.2945 0.037 Uiso 1 1 calc R . . H50B H 0.1526 0.7194 0.2772 0.037 Uiso 1 1 calc R . . C313 C 0.17772(6) 0.6261(2) 0.37247(11) 0.0321(6) Uani 1 1 d . . . H20A H 0.1600 0.6116 0.3953 0.039 Uiso 1 1 calc R . . H20B H 0.1767 0.5711 0.3389 0.039 Uiso 1 1 calc R . . C301 C 0.17519(7) 0.8470(3) 0.40346(11) 0.0376(6) Uani 1 1 d . D . H30A H 0.1596 0.8169 0.4289 0.045 Uiso 1 1 calc R . . H30B H 0.1939 0.8420 0.4250 0.045 Uiso 1 1 calc R . . C310 C 0.11981(6) 0.7533(3) 0.33625(11) 0.0344(6) Uani 1 1 d . . . H51A H 0.1187 0.7944 0.3739 0.041 Uiso 1 1 calc R . . H51B H 0.1168 0.6647 0.3422 0.041 Uiso 1 1 calc R . . C305 C 0.20512(6) 0.7922(3) 0.31719(12) 0.0355(6) Uani 1 1 d . . . H40A H 0.2020 0.8719 0.2981 0.043 Uiso 1 1 calc R . . H40B H 0.2213 0.8029 0.3453 0.043 Uiso 1 1 calc R . . C104 C 0.03429(7) 0.8280(3) 0.09233(13) 0.0414(7) Uani 1 1 d . . . H10D H 0.0286 0.9021 0.0744 0.050 Uiso 1 1 calc R . . C311 C 0.09557(6) 0.8039(3) 0.29564(13) 0.0415(6) Uani 1 1 d . . . H52A H 0.0973 0.8938 0.2937 0.050 Uiso 1 1 calc R . . H52B H 0.0987 0.7713 0.2567 0.050 Uiso 1 1 calc R . . B112 B 0.12837(6) 0.3867(3) 0.30476(12) 0.0271(6) Uani 1 1 d . . . H12 H 0.1301 0.4428 0.3449 0.032 Uiso 1 1 calc R . . B7 B 0.15661(6) 0.3928(3) 0.24963(12) 0.0265(6) Uani 1 1 d . . . H7 H 0.1765 0.4527 0.2533 0.032 Uiso 1 1 calc R . . C306 C 0.21507(6) 0.6996(3) 0.27161(13) 0.0398(6) Uani 1 1 d . E . H41A H 0.2001 0.6941 0.2408 0.048 Uiso 1 1 calc R . . H41B H 0.2172 0.6179 0.2892 0.048 Uiso 1 1 calc R . . C203 C -0.01274(6) 0.2226(3) 0.17614(11) 0.0410(7) Uani 1 1 d . . . H203 H -0.0277 0.2057 0.2028 0.049 Uiso 1 1 calc R . . C113 C 0.18039(7) 0.8150(3) 0.13129(14) 0.0475(7) Uani 1 1 d . . . H11C H 0.1965 0.8658 0.1410 0.057 Uiso 1 1 calc R . . C202 C -0.01401(6) 0.3282(3) 0.14263(12) 0.0454(7) Uani 1 1 d . . . H202 H -0.0299 0.3830 0.1467 0.055 Uiso 1 1 calc R . . C103 C 0.01796(7) 0.7823(3) 0.13850(14) 0.0473(7) Uani 1 1 d . . . H10C H 0.0012 0.8248 0.1514 0.057 Uiso 1 1 calc R . . C114 C 0.18474(7) 0.7076(3) 0.09917(14) 0.0467(7) Uani 1 1 d . . . H11D H 0.2039 0.6858 0.0876 0.056 Uiso 1 1 calc R . . B6 B 0.15829(6) 0.2398(3) 0.21662(12) 0.0261(5) Uani 1 1 d . . . H6 H 0.1791 0.2020 0.1989 0.031 Uiso 1 1 calc R . . C302 C 0.16900(9) 0.9828(3) 0.38956(14) 0.0529(8) Uani 1 1 d . . . H31A H 0.1492 0.9908 0.3726 0.063 Uiso 1 1 calc R A 2 H31B H 0.1832 1.0122 0.3611 0.063 Uiso 1 1 calc R A 2 C307 C 0.24471(7) 0.7397(4) 0.24588(15) 0.0547(8) Uani 1 1 d . . . H42A H 0.2418 0.8170 0.2246 0.066 Uiso 1 1 calc R B 2 H42B H 0.2588 0.7558 0.2775 0.066 Uiso 1 1 calc R B 2 B110 B 0.11296(6) 0.2332(3) 0.30535(11) 0.0276(6) Uani 1 1 d . . . H10 H 0.1046 0.1907 0.3457 0.033 Uiso 1 1 calc R . . C102 C 0.02679(8) 0.6733(3) 0.16522(15) 0.0510(8) Uani 1 1 d . . . H10B H 0.0160 0.6427 0.1966 0.061 Uiso 1 1 calc R . . B111 B 0.15198(6) 0.2554(3) 0.29292(12) 0.0293(6) Uani 1 1 d . . . H11 H 0.1690 0.2277 0.3253 0.035 Uiso 1 1 calc R . . C312 C 0.06441(7) 0.7707(4) 0.31469(15) 0.0545(8) Uani 1 1 d . . . H53A H 0.0502 0.8051 0.2876 0.082 Uiso 1 1 calc R . . H53B H 0.0610 0.8042 0.3529 0.082 Uiso 1 1 calc R . . H53C H 0.0623 0.6817 0.3157 0.082 Uiso 1 1 calc R . . C314 C 0.20441(7) 0.5900(3) 0.40900(17) 0.0571(9) Uani 1 1 d . C . H21A H 0.2040 0.6351 0.4457 0.069 Uiso 1 1 calc R . . H21B H 0.2225 0.6132 0.3888 0.069 Uiso 1 1 calc R . . C5 C 0.29447(7) 0.8167(4) 0.40576(16) 0.0575(9) Uani 1 1 d . . . H5B H 0.2977 0.8274 0.3642 0.069 Uiso 1 1 calc R . . H5A H 0.3122 0.8459 0.4263 0.069 Uiso 1 1 calc R . . C315 C 0.20488(9) 0.4519(4) 0.4212(2) 0.0680(11) Uani 1 1 d D . . H22A H 0.1904 0.4352 0.4514 0.082 Uiso 0.695(9) 1 calc PR C 1 H22B H 0.1980 0.4094 0.3861 0.082 Uiso 0.695(9) 1 calc PR C 1 H22C H 0.2128 0.4351 0.4600 0.082 Uiso 0.305(9) 1 d PR C 2 H22D H 0.1850 0.4170 0.4179 0.082 Uiso 0.305(9) 1 d PR C 2 C303 C 0.17127(10) 1.0632(4) 0.44488(18) 0.0691(11) Uani 1 1 d . D 2 H32A H 0.1612 1.1420 0.4379 0.083 Uiso 1 1 calc R D 2 H32B H 0.1611 1.0213 0.4765 0.083 Uiso 1 1 calc R D 2 C308 C 0.25775(9) 0.6448(4) 0.2057(2) 0.0771(13) Uani 1 1 d . E 2 H43A H 0.2763 0.6751 0.1908 0.116 Uiso 1 1 calc R E 2 H43B H 0.2441 0.6297 0.1738 0.116 Uiso 1 1 calc R E 2 H43C H 0.2612 0.5686 0.2267 0.116 Uiso 1 1 calc R E 2 C304 C 0.20129(13) 1.0866(6) 0.4619(3) 0.1027(17) Uani 1 1 d . D 2 H34A H 0.2017 1.1372 0.4965 0.154 Uiso 1 1 calc R D 2 H34B H 0.2113 1.1294 0.4310 0.154 Uiso 1 1 calc R D 2 H34C H 0.2112 1.0090 0.4697 0.154 Uiso 1 1 calc R D 2 C31A C 0.23401(13) 0.3939(5) 0.4398(3) 0.072(2) Uani 0.695(9) 1 d PD C 1 H23A H 0.2312 0.3062 0.4460 0.108 Uiso 0.695(9) 1 calc PR C 1 H23B H 0.2409 0.4319 0.4754 0.108 Uiso 0.695(9) 1 calc PR C 1 H23C H 0.2485 0.4064 0.4099 0.108 Uiso 0.695(9) 1 calc PR C 1 C31B C 0.2233(3) 0.4028(10) 0.3791(5) 0.057(4) Uani 0.305(9) 1 d PD C 2 H23D H 0.2247 0.3142 0.3841 0.085 Uiso 0.305(9) 1 calc PR C 2 H23E H 0.2428 0.4390 0.3829 0.085 Uiso 0.305(9) 1 calc PR C 2 H23F H 0.2152 0.4211 0.3411 0.085 Uiso 0.305(9) 1 calc PR C 2 Cl5A Cl 0.26406(2) 0.90659(14) 0.42655(5) 0.0867(4) Uani 1 1 d . . . Cl5B Cl 0.28933(3) 0.65953(13) 0.42062(7) 0.1000(4) Uani 1 1 d . . . H2 H 0.1448(6) 0.404(3) 0.1374(12) 0.030(7) Uiso 1 1 d . . . H3 H 0.0843(6) 0.365(3) 0.1553(12) 0.033(7) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.01880(10) 0.01930(10) 0.01594(10) -0.00035(6) 0.00140(6) 0.00194(7) Cl1 0.0260(3) 0.0311(3) 0.0220(3) -0.0035(2) 0.0063(2) 0.0020(2) P2 0.0200(3) 0.0241(3) 0.0185(3) -0.0011(2) 0.0001(2) 0.0021(2) P1 0.0249(3) 0.0208(3) 0.0200(3) 0.0020(2) 0.0032(2) 0.0028(2) N1 0.0260(10) 0.0209(10) 0.0247(10) -0.0022(8) 0.0005(8) 0.0023(8) C1 0.0338(13) 0.0280(12) 0.0217(11) 0.0060(9) 0.0054(9) 0.0025(10) C100 0.0275(12) 0.0246(12) 0.0275(12) -0.0023(9) 0.0006(9) 0.0050(10) C110 0.0327(13) 0.0229(12) 0.0246(12) 0.0054(9) 0.0014(9) -0.0022(10) C115 0.0358(14) 0.0301(14) 0.0435(15) 0.0001(12) 0.0051(12) -0.0021(11) C210 0.0259(12) 0.0255(12) 0.0184(10) -0.0007(9) 0.0010(9) -0.0015(9) C105 0.0378(14) 0.0291(13) 0.0326(13) 0.0022(11) 0.0008(11) 0.0077(11) C101 0.0434(16) 0.0341(14) 0.0389(15) 0.0071(12) 0.0143(12) 0.0130(12) C111 0.0435(15) 0.0318(13) 0.0249(12) 0.0001(10) -0.0006(10) 0.0011(11) C112 0.065(2) 0.0302(14) 0.0348(15) -0.0028(11) -0.0073(13) -0.0069(13) C4 0.0283(12) 0.0296(13) 0.0255(12) 0.0020(10) -0.0033(9) 0.0044(10) C3 0.0407(14) 0.0338(14) 0.0200(11) 0.0009(10) -0.0011(10) 0.0071(11) C2 0.0411(14) 0.0332(13) 0.0199(11) 0.0055(10) 0.0022(10) 0.0053(11) C215 0.0245(12) 0.0299(12) 0.0280(12) -0.0032(10) 0.0006(9) -0.0015(10) C214 0.0318(13) 0.0302(13) 0.0367(14) -0.0069(11) 0.0046(11) 0.0013(11) C213 0.0407(14) 0.0270(13) 0.0298(13) -0.0070(10) 0.0009(11) -0.0034(11) C212 0.0308(13) 0.0374(14) 0.0326(13) -0.0059(11) -0.0040(10) -0.0063(11) C211 0.0250(12) 0.0339(13) 0.0297(12) -0.0043(10) -0.0005(10) 0.0002(10) C200 0.0201(11) 0.0340(13) 0.0209(11) -0.0047(10) -0.0015(8) -0.0016(10) C201 0.0318(14) 0.0524(17) 0.0324(14) 0.0038(12) 0.0054(11) 0.0123(12) C205 0.0267(12) 0.0360(14) 0.0273(12) -0.0020(10) 0.0015(10) -0.0019(10) C204 0.0374(14) 0.0467(16) 0.0258(12) 0.0003(11) 0.0024(11) -0.0093(12) B2 0.0214(12) 0.0223(12) 0.0202(12) 0.0014(10) 0.0017(9) -0.0005(10) B3 0.0217(12) 0.0203(12) 0.0196(12) 0.0010(9) 0.0007(9) 0.0006(10) B8 0.0278(13) 0.0218(13) 0.0212(12) -0.0007(10) 0.0038(10) -0.0032(10) B109 0.0258(13) 0.0282(14) 0.0206(12) -0.0015(10) 0.0040(10) -0.0033(11) B4 0.0267(13) 0.0250(13) 0.0228(12) 0.0025(10) 0.0008(10) -0.0053(11) B5 0.0358(15) 0.0231(13) 0.0253(13) 0.0060(11) -0.0015(11) 0.0013(11) B1 0.0259(13) 0.0198(12) 0.0212(12) 0.0010(10) 0.0009(10) 0.0011(10) N3 0.0323(11) 0.0291(11) 0.0245(10) 0.0000(8) 0.0020(8) -0.0065(9) C309 0.0353(13) 0.0337(13) 0.0247(12) 0.0012(10) 0.0022(10) -0.0005(11) C313 0.0335(13) 0.0312(13) 0.0315(13) 0.0040(11) -0.0003(10) -0.0059(11) C301 0.0469(16) 0.0413(15) 0.0246(13) -0.0040(11) 0.0053(11) -0.0102(13) C310 0.0369(14) 0.0353(14) 0.0311(13) -0.0023(11) 0.0038(11) -0.0006(11) C305 0.0361(14) 0.0383(15) 0.0322(13) -0.0003(11) 0.0050(11) -0.0103(12) C104 0.0436(16) 0.0325(14) 0.0479(16) 0.0010(12) -0.0037(13) 0.0155(12) C311 0.0389(15) 0.0409(16) 0.0449(16) 0.0045(13) 0.0035(12) 0.0038(12) B112 0.0309(14) 0.0297(14) 0.0206(12) 0.0012(11) 0.0004(10) -0.0063(11) B7 0.0247(13) 0.0317(14) 0.0231(13) 0.0004(11) -0.0004(10) -0.0062(11) C306 0.0363(15) 0.0434(16) 0.0398(15) -0.0034(13) 0.0057(12) -0.0045(12) C203 0.0258(13) 0.073(2) 0.0244(12) -0.0028(13) 0.0033(10) -0.0068(13) C113 0.0493(18) 0.0431(17) 0.0497(18) 0.0038(14) -0.0084(14) -0.0183(14) C202 0.0271(14) 0.074(2) 0.0352(15) 0.0019(15) 0.0074(11) 0.0142(14) C103 0.0385(15) 0.0457(17) 0.0578(19) -0.0053(14) 0.0095(14) 0.0193(13) C114 0.0345(15) 0.0490(18) 0.0566(18) 0.0045(15) 0.0019(13) -0.0098(13) B6 0.0235(13) 0.0293(14) 0.0255(13) 0.0024(11) -0.0012(10) 0.0037(11) C302 0.078(2) 0.0379(16) 0.0428(17) -0.0098(14) 0.0199(16) -0.0106(16) C307 0.0394(17) 0.073(2) 0.0519(18) -0.0084(17) 0.0115(14) -0.0081(16) B110 0.0333(14) 0.0289(14) 0.0206(12) 0.0034(11) 0.0017(10) -0.0043(11) C102 0.0518(18) 0.0478(18) 0.0541(19) 0.0060(15) 0.0252(15) 0.0154(15) B111 0.0308(14) 0.0331(15) 0.0239(13) 0.0039(11) -0.0032(11) -0.0012(12) C312 0.0402(17) 0.076(2) 0.0478(18) 0.0045(17) 0.0023(13) -0.0008(16) C314 0.0440(17) 0.057(2) 0.070(2) 0.0258(18) -0.0163(16) -0.0119(15) C5 0.0357(16) 0.084(3) 0.0528(19) 0.0012(18) 0.0037(14) -0.0086(17) C315 0.062(2) 0.058(2) 0.084(3) 0.027(2) -0.013(2) 0.0068(18) C303 0.078(3) 0.063(2) 0.066(2) -0.026(2) 0.009(2) -0.014(2) C308 0.051(2) 0.094(3) 0.086(3) -0.023(2) 0.027(2) 0.004(2) C304 0.108(4) 0.094(4) 0.106(4) -0.029(3) 0.020(3) -0.011(3) C31A 0.072(4) 0.051(3) 0.091(5) 0.004(3) -0.029(3) 0.007(3) C31B 0.061(7) 0.038(6) 0.071(8) -0.004(5) -0.005(6) 0.004(5) Cl5A 0.0449(5) 0.1286(10) 0.0867(7) -0.0395(7) 0.0010(5) 0.0019(6) Cl5B 0.0972(9) 0.0903(9) 0.1127(10) 0.0221(7) 0.0099(8) -0.0304(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru N1 2.2177(19) . ? Ru P2 2.2545(6) . ? Ru P1 2.3069(6) . ? Ru B3 2.350(2) . ? Ru Cl1 2.4070(6) . ? Ru B2 2.490(3) . ? P2 C4 1.832(2) . ? P2 C200 1.837(2) . ? P2 C210 1.844(2) . ? P1 C100 1.833(2) . ? P1 C110 1.845(3) . ? P1 C1 1.859(2) . ? N1 B1 1.525(3) . ? C1 C2 1.532(4) . ? C100 C101 1.391(4) . ? C100 C105 1.401(3) . ? C110 C111 1.394(4) . ? C110 C115 1.404(4) . ? C115 C114 1.383(4) . ? C210 C215 1.390(3) . ? C210 C211 1.403(3) . ? C105 C104 1.381(4) . ? C101 C102 1.388(4) . ? C111 C112 1.395(4) . ? C112 C113 1.378(5) . ? C4 C3 1.543(3) . ? C3 C2 1.524(4) . ? C215 C214 1.394(4) . ? C214 C213 1.387(4) . ? C213 C212 1.383(4) . ? C212 C211 1.387(4) . ? C200 C205 1.393(4) . ? C200 C201 1.393(4) . ? C201 C202 1.390(4) . ? C205 C204 1.388(4) . ? C204 C203 1.384(4) . ? B2 B3 1.730(3) . ? B2 B7 1.760(4) . ? B2 B8 1.779(4) . ? B2 B1 1.782(4) . ? B2 B6 1.784(4) . ? B3 B109 1.756(4) . ? B3 B1 1.769(4) . ? B3 B8 1.775(4) . ? B3 B4 1.776(4) . ? B8 B112 1.769(4) . ? B8 B7 1.792(4) . ? B8 B109 1.800(4) . ? B109 B112 1.795(4) . ? B109 B110 1.797(4) . ? B109 B4 1.810(4) . ? B4 B1 1.770(4) . ? B4 B110 1.776(4) . ? B4 B5 1.800(4) . ? B5 B1 1.770(4) . ? B5 B111 1.786(4) . ? B5 B110 1.787(4) . ? B5 B6 1.791(4) . ? B1 B6 1.771(4) . ? N3 C309 1.519(3) . ? N3 C313 1.520(3) . ? N3 C305 1.524(3) . ? N3 C301 1.532(3) . ? C309 C310 1.519(4) . ? C313 C314 1.503(4) . ? C301 C302 1.517(4) . ? C310 C311 1.522(4) . ? C305 C306 1.512(4) . ? C104 C103 1.383(4) . ? C311 C312 1.511(4) . ? B112 B111 1.785(4) . ? B112 B110 1.787(4) . ? B112 B7 1.800(4) . ? B7 B111 1.791(4) . ? B7 B6 1.810(4) . ? C306 C307 1.522(4) . ? C203 C202 1.370(5) . ? C113 C114 1.383(5) . ? C103 C102 1.377(4) . ? B6 B111 1.781(4) . ? C302 C303 1.535(5) . ? C307 C308 1.497(5) . ? B110 B111 1.792(4) . ? C314 C315 1.508(5) . ? C5 Cl5B 1.737(4) . ? C5 Cl5A 1.741(4) . ? C315 C31B 1.380(11) . ? C315 C31A 1.504(6) . ? C303 C304 1.420(7) . ? 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 N1 Ru P2 96.02(5) . . ? N1 Ru P1 170.17(5) . . ? P2 Ru P1 93.80(2) . . ? N1 Ru B3 71.67(8) . . ? P2 Ru B3 111.25(6) . . ? P1 Ru B3 104.97(6) . . ? N1 Ru Cl1 88.42(5) . . ? P2 Ru Cl1 97.32(2) . . ? P1 Ru Cl1 90.02(2) . . ? B3 Ru Cl1 146.32(6) . . ? N1 Ru B2 69.87(8) . . ? P2 Ru B2 151.70(6) . . ? P1 Ru B2 101.33(6) . . ? B3 Ru B2 41.75(8) . . ? Cl1 Ru B2 106.36(6) . . ? C4 P2 C200 102.53(11) . . ? C4 P2 C210 101.28(11) . . ? C200 P2 C210 100.74(11) . . ? C4 P2 Ru 118.71(8) . . ? C200 P2 Ru 112.90(7) . . ? C210 P2 Ru 118.04(8) . . ? C100 P1 C110 102.28(11) . . ? C100 P1 C1 104.09(11) . . ? C110 P1 C1 96.26(11) . . ? C100 P1 Ru 119.89(8) . . ? C110 P1 Ru 113.89(8) . . ? C1 P1 Ru 116.98(8) . . ? B1 N1 Ru 90.43(13) . . ? C2 C1 P1 121.29(17) . . ? C101 C100 C105 118.2(2) . . ? C101 C100 P1 120.84(19) . . ? C105 C100 P1 120.91(19) . . ? C111 C110 C115 118.4(2) . . ? C111 C110 P1 123.5(2) . . ? C115 C110 P1 118.01(19) . . ? C114 C115 C110 120.7(3) . . ? C215 C210 C211 118.4(2) . . ? C215 C210 P2 122.51(18) . . ? C211 C210 P2 119.08(18) . . ? C104 C105 C100 120.8(3) . . ? C102 C101 C100 120.3(3) . . ? C110 C111 C112 120.3(3) . . ? C113 C112 C111 120.5(3) . . ? C3 C4 P2 114.04(17) . . ? C2 C3 C4 113.3(2) . . ? C3 C2 C1 116.4(2) . . ? C210 C215 C214 120.7(2) . . ? C213 C214 C215 120.3(2) . . ? C212 C213 C214 119.5(2) . . ? C213 C212 C211 120.5(2) . . ? C212 C211 C210 120.7(2) . . ? C205 C200 C201 118.1(2) . . ? C205 C200 P2 118.76(18) . . ? C201 C200 P2 123.1(2) . . ? C202 C201 C200 120.6(3) . . ? C204 C205 C200 120.9(2) . . ? C203 C204 C205 120.1(3) . . ? B3 B2 B7 109.23(18) . . ? B3 B2 B8 60.76(14) . . ? B7 B2 B8 60.85(15) . . ? B3 B2 B1 60.49(14) . . ? B7 B2 B1 109.31(18) . . ? B8 B2 B1 109.92(17) . . ? B3 B2 B6 108.55(18) . . ? B7 B2 B6 61.44(15) . . ? B8 B2 B6 110.38(18) . . ? B1 B2 B6 59.55(14) . . ? B3 B2 Ru 64.77(11) . . ? B7 B2 Ru 168.96(17) . . ? B8 B2 Ru 108.56(14) . . ? B1 B2 Ru 76.42(12) . . ? B6 B2 Ru 128.57(16) . . ? B2 B3 B109 110.44(18) . . ? B2 B3 B1 61.21(14) . . ? B109 B3 B1 110.17(18) . . ? B2 B3 B8 61.00(14) . . ? B109 B3 B8 61.28(14) . . ? B1 B3 B8 110.69(18) . . ? B2 B3 B4 109.81(18) . . ? B109 B3 B4 61.67(15) . . ? B1 B3 B4 59.89(14) . . ? B8 B3 B4 111.06(18) . . ? B2 B3 Ru 73.48(12) . . ? B109 B3 Ru 169.20(17) . . ? B1 B3 Ru 80.60(12) . . ? B8 B3 Ru 114.93(14) . . ? B4 B3 Ru 127.34(15) . . ? B112 B8 B3 105.79(18) . . ? B112 B8 B2 106.45(19) . . ? B3 B8 B2 58.24(14) . . ? B112 B8 B7 60.70(15) . . ? B3 B8 B7 105.78(18) . . ? B2 B8 B7 59.03(14) . . ? B112 B8 B109 60.38(15) . . ? B3 B8 B109 58.83(14) . . ? B2 B8 B109 106.25(18) . . ? B7 B8 B109 108.91(19) . . ? B3 B109 B112 105.52(18) . . ? B3 B109 B110 105.53(18) . . ? B112 B109 B110 59.68(15) . . ? B3 B109 B8 59.89(14) . . ? B112 B109 B8 58.97(14) . . ? B110 B109 B8 107.04(19) . . ? B3 B109 B4 59.71(14) . . ? B112 B109 B4 106.87(19) . . ? B110 B109 B4 58.98(15) . . ? B8 B109 B4 108.38(18) . . ? B1 B4 B110 106.94(18) . . ? B1 B4 B3 59.87(14) . . ? B110 B4 B3 105.59(18) . . ? B1 B4 B5 59.45(15) . . ? B110 B4 B5 59.97(15) . . ? B3 B4 B5 106.63(18) . . ? B1 B4 B109 107.69(18) . . ? B110 B4 B109 60.13(15) . . ? B3 B4 B109 58.62(14) . . ? B5 B4 B109 108.45(18) . . ? B1 B5 B111 106.62(19) . . ? B1 B5 B110 106.41(19) . . ? B111 B5 B110 60.19(16) . . ? B1 B5 B6 59.63(14) . . ? B111 B5 B6 59.72(15) . . ? B110 B5 B6 107.81(19) . . ? B1 B5 B4 59.42(14) . . ? B111 B5 B4 107.42(19) . . ? B110 B5 B4 59.34(15) . . ? B6 B5 B4 107.69(18) . . ? N1 B1 B3 108.43(18) . . ? N1 B1 B4 122.9(2) . . ? B3 B1 B4 60.24(14) . . ? N1 B1 B5 137.1(2) . . ? B3 B1 B5 108.22(18) . . ? B4 B1 B5 61.13(15) . . ? N1 B1 B6 125.8(2) . . ? B3 B1 B6 107.38(18) . . ? B4 B1 B6 109.95(18) . . ? B5 B1 B6 60.76(15) . . ? N1 B1 B2 109.57(18) . . ? B3 B1 B2 58.30(14) . . ? B4 B1 B2 107.75(18) . . ? B5 B1 B2 108.30(18) . . ? B6 B1 B2 60.29(15) . . ? C309 N3 C313 108.84(19) . . ? C309 N3 C305 108.52(19) . . ? C313 N3 C305 111.4(2) . . ? C309 N3 C301 111.5(2) . . ? C313 N3 C301 108.57(19) . . ? C305 N3 C301 107.98(19) . . ? C310 C309 N3 116.4(2) . . ? C314 C313 N3 116.2(2) . . ? C302 C301 N3 115.6(2) . . ? C309 C310 C311 109.8(2) . . ? C306 C305 N3 116.7(2) . . ? C105 C104 C103 120.4(3) . . ? C312 C311 C310 113.3(2) . . ? B8 B112 B111 108.51(19) . . ? B8 B112 B110 108.80(19) . . ? B111 B112 B110 60.20(16) . . ? B8 B112 B109 60.65(15) . . ? B111 B112 B109 108.60(19) . . ? B110 B112 B109 60.21(15) . . ? B8 B112 B7 60.28(15) . . ? B111 B112 B7 59.92(16) . . ? B110 B112 B7 108.3(2) . . ? B109 B112 B7 108.79(18) . . ? B2 B7 B111 106.29(19) . . ? B2 B7 B8 60.12(14) . . ? B111 B7 B8 107.28(19) . . ? B2 B7 B112 105.99(18) . . ? B111 B7 B112 59.64(16) . . ? B8 B7 B112 59.03(15) . . ? B2 B7 B6 59.94(14) . . ? B111 B7 B6 59.27(15) . . ? B8 B7 B6 108.61(18) . . ? B112 B7 B6 107.03(19) . . ? C305 C306 C307 110.3(2) . . ? C202 C203 C204 119.6(2) . . ? C112 C113 C114 119.8(3) . . ? C203 C202 C201 120.7(3) . . ? C102 C103 C104 119.3(3) . . ? C113 C114 C115 120.3(3) . . ? B1 B6 B111 106.82(19) . . ? B1 B6 B2 60.16(14) . . ? B111 B6 B2 105.66(19) . . ? B1 B6 B5 59.60(15) . . ? B111 B6 B5 60.00(16) . . ? B2 B6 B5 107.29(18) . . ? B1 B6 B7 107.53(18) . . ? B111 B6 B7 59.81(15) . . ? B2 B6 B7 58.62(15) . . ? B5 B6 B7 108.34(19) . . ? C301 C302 C303 110.9(3) . . ? C308 C307 C306 113.2(3) . . ? B4 B110 B5 60.68(15) . . ? B4 B110 B112 108.72(19) . . ? B5 B110 B112 108.50(19) . . ? B4 B110 B111 108.22(19) . . ? B5 B110 B111 59.86(16) . . ? B112 B110 B111 59.85(16) . . ? B4 B110 B109 60.89(15) . . ? B5 B110 B109 109.62(18) . . ? B112 B110 B109 60.11(15) . . ? B111 B110 B109 108.24(19) . . ? C103 C102 C101 121.0(3) . . ? B6 B111 B112 108.96(19) . . ? B6 B111 B5 60.28(15) . . ? B112 B111 B5 108.65(19) . . ? B6 B111 B7 60.92(15) . . ? B112 B111 B7 60.43(16) . . ? B5 B111 B7 109.46(19) . . ? B6 B111 B110 108.07(19) . . ? B112 B111 B110 59.95(16) . . ? B5 B111 B110 59.94(16) . . ? B7 B111 B110 108.51(19) . . ? C313 C314 C315 111.5(3) . . ? Cl5B C5 Cl5A 112.23(19) . . ? C31B C315 C31A 61.0(6) . . ? C31B C315 C314 104.7(6) . . ? C31A C315 C314 118.0(4) . . ? C304 C303 C302 112.3(4) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.056 _refine_diff_density_min -0.711 _refine_diff_density_rms 0.059 #===END data_compound_4 _database_code_depnum_ccdc_archive 'CCDC 662974' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C37 H43 B12 N O P2 Ru, 2(C4 H8 O)' _chemical_formula_sum 'C45 H59 B12 N O3 P2 Ru' _chemical_formula_weight 954.66 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.2949(11) _cell_length_b 14.3825(12) _cell_length_c 15.2259(13) _cell_angle_alpha 76.312(7) _cell_angle_beta 76.326(7) _cell_angle_gamma 67.583(6) _cell_volume 2386.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description bloc _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.329 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 988 _exptl_absorpt_coefficient_mu 0.437 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS 2T' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28368 _diffrn_reflns_av_R_equivalents 0.0712 _diffrn_reflns_av_sigmaI/netI 0.0570 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 5.69 _diffrn_reflns_theta_max 25.35 _reflns_number_total 8627 _reflns_number_gt 6961 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-AREA' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP 3' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0334P)^2^+6.4061P] 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 8627 _refine_ls_number_parameters 557 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0833 _refine_ls_R_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.1274 _refine_ls_wR_factor_gt 0.1183 _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0.029 _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 Ru Ru 0.48455(3) 0.25475(3) 0.74440(3) 0.02392(11) Uani 1 1 d . . . P1 P 0.28681(10) 0.30259(9) 0.81902(8) 0.0266(3) Uani 1 1 d . . . P2 P 0.47697(10) 0.14889(9) 0.65137(8) 0.0282(3) Uani 1 1 d . . . O1 O 0.5501(3) 0.0923(3) 0.9073(3) 0.0504(9) Uani 1 1 d . . . N1 N 0.4760(3) 0.3763(3) 0.6234(3) 0.0318(9) Uani 1 1 d . . . H1A H 0.4940 0.3532 0.5698 0.038 Uiso 1 1 calc R . . H1B H 0.4064 0.4289 0.6262 0.038 Uiso 1 1 calc R . . C110 C 0.2664(4) 0.3380(3) 0.9324(3) 0.0307(10) Uani 1 1 d . . . C111 C 0.1486(4) 0.3695(4) 0.9796(3) 0.0406(12) Uani 1 1 d . . . H11A H 0.0870 0.3694 0.9540 0.049 Uiso 1 1 calc R . . C112 C 0.1237(5) 0.4006(4) 1.0635(4) 0.0504(14) Uani 1 1 d . . . H11B H 0.0457 0.4208 1.0944 0.060 Uiso 1 1 calc R . . C113 C 0.2144(6) 0.4018(5) 1.1015(4) 0.0523(14) Uani 1 1 d . . . H11C H 0.1976 0.4232 1.1578 0.063 Uiso 1 1 calc R . . C114 C 0.3305(5) 0.3710(5) 1.0554(4) 0.0486(14) Uani 1 1 d . . . H11D H 0.3916 0.3724 1.0806 0.058 Uiso 1 1 calc R . . C115 C 0.3563(5) 0.3380(4) 0.9717(3) 0.0395(12) Uani 1 1 d . . . H11E H 0.4348 0.3157 0.9421 0.047 Uiso 1 1 calc R . . C120 C 0.2165(4) 0.2049(4) 0.8501(3) 0.0297(10) Uani 1 1 d . . . C100 C 0.1917(4) 0.4216(3) 0.7604(3) 0.0290(10) Uani 1 1 d . . . C105 C 0.2344(5) 0.5026(4) 0.7387(4) 0.0461(13) Uani 1 1 d . . . H10E H 0.3043 0.4945 0.7578 0.055 Uiso 1 1 calc R . . C104 C 0.1749(5) 0.5942(4) 0.6895(5) 0.0610(17) Uani 1 1 d . . . H10D H 0.2058 0.6468 0.6746 0.073 Uiso 1 1 calc R . . C103 C 0.0702(5) 0.6084(4) 0.6625(4) 0.0530(15) Uani 1 1 d . . . H10C H 0.0311 0.6699 0.6280 0.064 Uiso 1 1 calc R . . C102 C 0.0234(5) 0.5314(4) 0.6866(4) 0.0463(13) Uani 1 1 d . . . H10B H -0.0492 0.5417 0.6705 0.056 Uiso 1 1 calc R . . C101 C 0.0840(4) 0.4386(4) 0.7349(4) 0.0385(11) Uani 1 1 d . . . H10A H 0.0518 0.3868 0.7505 0.046 Uiso 1 1 calc R . . C121 C 0.2407(5) 0.1356(4) 0.9314(3) 0.0387(11) Uani 1 1 d . . . H121 H 0.2854 0.1438 0.9686 0.046 Uiso 1 1 calc R . . C125 C 0.1499(4) 0.1902(4) 0.7954(3) 0.0367(11) Uani 1 1 d . . . H125 H 0.1355 0.2336 0.7403 0.044 Uiso 1 1 calc R . . C124 C 0.1050(5) 0.1107(5) 0.8233(4) 0.0519(14) Uani 1 1 d . . . H124 H 0.0579 0.1032 0.7877 0.062 Uiso 1 1 calc R . . C123 C 0.1293(6) 0.0428(5) 0.9028(4) 0.0543(15) Uani 1 1 d . . . H123 H 0.0999 -0.0108 0.9204 0.065 Uiso 1 1 calc R . . C122 C 0.1979(5) 0.0552(4) 0.9562(4) 0.0506(14) Uani 1 1 d . . . H122 H 0.2156 0.0090 1.0095 0.061 Uiso 1 1 calc R . . C220 C 0.3389(4) 0.1828(3) 0.6072(3) 0.0293(10) Uani 1 1 d . . . C221 C 0.2747(4) 0.2851(4) 0.5791(3) 0.0307(10) Uani 1 1 d . . . H221 H 0.3029 0.3352 0.5834 0.037 Uiso 1 1 calc R . . C222 C 0.1698(4) 0.3132(4) 0.5450(3) 0.0350(11) Uani 1 1 d . . . H222 H 0.1287 0.3815 0.5253 0.042 Uiso 1 1 calc R . . C223 C 0.1265(4) 0.2388(4) 0.5405(3) 0.0409(12) Uani 1 1 d . . . H223 H 0.0548 0.2575 0.5194 0.049 Uiso 1 1 calc R . . C224 C 0.1895(4) 0.1366(4) 0.5672(4) 0.0407(12) Uani 1 1 d . . . H224 H 0.1609 0.0870 0.5627 0.049 Uiso 1 1 calc R . . C225 C 0.2952(4) 0.1084(4) 0.6006(3) 0.0342(11) Uani 1 1 d . . . H225 H 0.3371 0.0399 0.6188 0.041 Uiso 1 1 calc R . . C210 C 0.5873(4) 0.1560(3) 0.5476(3) 0.0324(10) Uani 1 1 d . . . C215 C 0.5544(5) 0.2075(4) 0.4630(3) 0.0413(12) Uani 1 1 d . . . H215 H 0.4742 0.2397 0.4578 0.050 Uiso 1 1 calc R . . C214 C 0.6413(5) 0.2107(4) 0.3866(4) 0.0511(14) Uani 1 1 d . . . H214 H 0.6189 0.2449 0.3301 0.061 Uiso 1 1 calc R . . C213 C 0.7602(5) 0.1637(4) 0.3933(4) 0.0520(15) Uani 1 1 d . . . H213 H 0.8177 0.1660 0.3416 0.062 Uiso 1 1 calc R . . C212 C 0.7945(5) 0.1126(4) 0.4777(4) 0.0478(14) Uani 1 1 d . . . H212 H 0.8749 0.0807 0.4823 0.057 Uiso 1 1 calc R . . C211 C 0.7090(4) 0.1094(4) 0.5542(4) 0.0374(11) Uani 1 1 d . . . H211 H 0.7320 0.0761 0.6106 0.045 Uiso 1 1 calc R . . C200 C 0.5157(4) 0.0127(4) 0.6929(3) 0.0324(10) Uani 1 1 d . . . C205 C 0.5874(4) -0.0594(4) 0.6370(4) 0.0383(11) Uani 1 1 d . . . H205 H 0.6199 -0.0378 0.5776 0.046 Uiso 1 1 calc R . . C204 C 0.6112(5) -0.1624(4) 0.6687(4) 0.0439(12) Uani 1 1 d . . . H204 H 0.6599 -0.2095 0.6307 0.053 Uiso 1 1 calc R . . C203 C 0.5634(6) -0.1955(4) 0.7556(4) 0.0544(15) Uani 1 1 d . . . H203 H 0.5786 -0.2648 0.7765 0.065 Uiso 1 1 calc R . . C202 C 0.4919(6) -0.1248(4) 0.8125(4) 0.0566(16) Uani 1 1 d . . . H202 H 0.4596 -0.1470 0.8718 0.068 Uiso 1 1 calc R . . C201 C 0.4686(5) -0.0222(4) 0.7816(4) 0.0448(13) Uani 1 1 d . . . H201 H 0.4209 0.0244 0.8204 0.054 Uiso 1 1 calc R . . C1 C 0.5235(4) 0.1526(4) 0.8455(3) 0.0346(11) Uani 1 1 d . . . B104 B 0.7295(5) 0.3500(4) 0.5953(4) 0.0351(12) Uani 1 1 d . . . H104 H 0.7571 0.3206 0.5300 0.042 Uiso 1 1 calc R . . B105 B 0.6570(5) 0.4839(4) 0.6005(4) 0.0354(12) Uani 1 1 d . . . H105 H 0.6390 0.5410 0.5384 0.043 Uiso 1 1 calc R . . B110 B 0.8039(5) 0.4184(4) 0.6277(4) 0.0397(13) Uani 1 1 d . . . H110 H 0.8813 0.4341 0.5825 0.048 Uiso 1 1 calc R . . B111 B 0.6971(5) 0.5086(4) 0.6958(4) 0.0387(13) Uani 1 1 d . . . H111 H 0.7049 0.5826 0.6948 0.046 Uiso 1 1 calc R . . B112 B 0.7945(5) 0.3909(5) 0.7494(4) 0.0397(13) Uani 1 1 d . . . H112 H 0.8654 0.3891 0.7830 0.048 Uiso 1 1 calc R . . B109 B 0.8162(5) 0.2926(4) 0.6873(4) 0.0369(13) Uani 1 1 d . . . H109 H 0.8997 0.2271 0.6805 0.044 Uiso 1 1 calc R . . B106 B 0.5559(5) 0.4957(4) 0.7070(4) 0.0316(12) Uani 1 1 d . . . H106 H 0.4713 0.5602 0.7137 0.038 Uiso 1 1 calc R . . B107 B 0.6415(5) 0.4392(4) 0.7995(4) 0.0365(13) Uani 1 1 d . . . H107 H 0.6124 0.4681 0.8650 0.044 Uiso 1 1 calc R . . B108 B 0.7159(5) 0.3054(4) 0.7943(4) 0.0342(12) Uani 1 1 d . . . H108 H 0.7345 0.2481 0.8562 0.041 Uiso 1 1 calc R . . B101 B 0.5783(5) 0.3987(4) 0.6456(3) 0.0288(11) Uani 1 1 d . . . B102 B 0.5722(4) 0.3709(4) 0.7655(4) 0.0283(11) Uani 1 1 d . . . H102 H 0.4956 0.3543 0.8111 0.034 Uiso 1 1 calc R . . B103 B 0.6743(5) 0.2845(4) 0.6990(4) 0.0306(11) Uani 1 1 d . . . H103 H 0.6649 0.2111 0.7004 0.037 Uiso 1 1 calc R . . O20 O 0.0654(5) 0.0801(6) 0.3406(4) 0.1018(19) Uani 1 1 d . . . C21 C 0.1089(7) 0.1519(7) 0.2683(6) 0.089(2) Uani 1 1 d . . . H21A H 0.1537 0.1810 0.2916 0.106 Uiso 1 1 calc R . . H21B H 0.0436 0.2065 0.2423 0.106 Uiso 1 1 calc R . . C22 C 0.1868(7) 0.0859(7) 0.2002(5) 0.083(2) Uani 1 1 d . . . H22A H 0.2666 0.0517 0.2150 0.100 Uiso 1 1 calc R . . H22B H 0.1913 0.1251 0.1389 0.100 Uiso 1 1 calc R . . C23 C 0.1240(7) 0.0089(6) 0.2083(6) 0.082(2) Uani 1 1 d . . . H23A H 0.0729 0.0303 0.1622 0.098 Uiso 1 1 calc R . . H23B H 0.1818 -0.0584 0.2015 0.098 Uiso 1 1 calc R . . C24 C 0.0557(7) 0.0088(6) 0.2976(6) 0.082(2) Uani 1 1 d . . . H24A H -0.0273 0.0248 0.2937 0.098 Uiso 1 1 calc R . . H24B H 0.0836 -0.0585 0.3337 0.098 Uiso 1 1 calc R . . C31 C 0.1537(11) 0.7925(9) 0.8673(8) 0.125(4) Uiso 1 1 d . . . H31A H 0.1091 0.8646 0.8525 0.150 Uiso 0.53(5) 1 calc PR A 1 H31B H 0.1698 0.7595 0.8146 0.150 Uiso 0.53(5) 1 calc PR A 1 H31C H 0.1465 0.8596 0.8753 0.150 Uiso 0.47(5) 1 d PR A 2 H31D H 0.1183 0.7984 0.8147 0.150 Uiso 0.47(5) 1 d PR A 2 C33 C 0.1835(14) 0.6474(12) 0.9687(11) 0.169(5) Uiso 1 1 d . . . H33A H 0.1703 0.5962 0.9451 0.203 Uiso 1 1 calc R A . H33B H 0.1775 0.6289 1.0348 0.203 Uiso 1 1 calc R . . C34 C 0.3065(14) 0.6551(13) 0.9255(12) 0.169(5) Uiso 1 1 d . A . H34A H 0.3402 0.6236 0.8709 0.202 Uiso 0.53(5) 1 calc PR A 1 H34B H 0.3624 0.6269 0.9686 0.202 Uiso 0.53(5) 1 calc PR A 1 H34C H 0.3245 0.6873 0.9668 0.202 Uiso 0.47(5) 1 d PR A 2 H34D H 0.3689 0.5895 0.9201 0.202 Uiso 0.47(5) 1 d PR A 2 C32 C 0.0979(15) 0.7456(12) 0.9448(11) 0.173(6) Uiso 1 1 d . A . H32A H 0.0276 0.7391 0.9322 0.208 Uiso 1 1 calc R . . H32B H 0.0741 0.7847 0.9942 0.208 Uiso 1 1 calc R . . O30A O 0.265(2) 0.774(3) 0.903(3) 0.224(17) Uiso 0.53(5) 1 d P A 1 O30B O 0.282(2) 0.729(2) 0.851(2) 0.174(16) Uiso 0.47(5) 1 d P A 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 Ru 0.02160(18) 0.02394(19) 0.02691(19) -0.00763(14) -0.00231(13) -0.00751(14) P1 0.0235(6) 0.0286(6) 0.0285(6) -0.0101(5) -0.0015(5) -0.0081(5) P2 0.0287(6) 0.0267(6) 0.0303(6) -0.0097(5) 0.0004(5) -0.0106(5) O1 0.047(2) 0.052(2) 0.042(2) 0.0040(19) -0.0090(18) -0.0105(18) N1 0.039(2) 0.032(2) 0.031(2) -0.0038(17) -0.0110(17) -0.0168(17) C110 0.032(2) 0.030(2) 0.030(2) -0.0122(19) -0.0033(19) -0.0074(19) C111 0.036(3) 0.048(3) 0.036(3) -0.018(2) -0.005(2) -0.007(2) C112 0.047(3) 0.053(3) 0.047(3) -0.026(3) 0.002(3) -0.007(3) C113 0.069(4) 0.055(4) 0.034(3) -0.018(3) -0.011(3) -0.016(3) C114 0.055(3) 0.062(4) 0.036(3) -0.015(3) -0.014(3) -0.019(3) C115 0.037(3) 0.048(3) 0.033(3) -0.009(2) -0.006(2) -0.013(2) C120 0.030(2) 0.033(3) 0.026(2) -0.0101(19) 0.0030(18) -0.012(2) C100 0.024(2) 0.033(2) 0.030(2) -0.0112(19) -0.0008(18) -0.0081(19) C105 0.035(3) 0.034(3) 0.073(4) -0.006(3) -0.019(3) -0.011(2) C104 0.051(4) 0.033(3) 0.093(5) 0.003(3) -0.015(3) -0.014(3) C103 0.048(3) 0.043(3) 0.055(4) -0.003(3) -0.016(3) 0.000(3) C102 0.035(3) 0.049(3) 0.056(3) -0.017(3) -0.019(2) -0.003(2) C101 0.028(2) 0.036(3) 0.055(3) -0.017(2) -0.009(2) -0.007(2) C121 0.045(3) 0.037(3) 0.033(3) -0.007(2) -0.001(2) -0.014(2) C125 0.039(3) 0.044(3) 0.032(3) -0.012(2) 0.001(2) -0.021(2) C124 0.061(4) 0.063(4) 0.047(3) -0.014(3) -0.001(3) -0.040(3) C123 0.071(4) 0.050(3) 0.053(4) -0.007(3) 0.002(3) -0.041(3) C122 0.062(4) 0.047(3) 0.040(3) -0.002(2) 0.002(3) -0.024(3) C220 0.031(2) 0.033(2) 0.024(2) -0.0121(19) 0.0048(18) -0.0126(19) C221 0.033(2) 0.034(3) 0.026(2) -0.0084(19) 0.0020(18) -0.014(2) C222 0.034(3) 0.037(3) 0.031(3) -0.007(2) -0.003(2) -0.010(2) C223 0.034(3) 0.058(3) 0.036(3) -0.018(2) -0.002(2) -0.017(2) C224 0.040(3) 0.046(3) 0.045(3) -0.021(2) 0.004(2) -0.023(2) C225 0.035(3) 0.035(3) 0.035(3) -0.015(2) 0.004(2) -0.015(2) C210 0.036(3) 0.029(2) 0.035(3) -0.014(2) 0.006(2) -0.016(2) C215 0.047(3) 0.040(3) 0.034(3) -0.011(2) 0.005(2) -0.016(2) C214 0.063(4) 0.047(3) 0.035(3) -0.008(2) 0.012(3) -0.021(3) C213 0.050(3) 0.044(3) 0.055(4) -0.018(3) 0.028(3) -0.023(3) C212 0.040(3) 0.045(3) 0.059(4) -0.027(3) 0.014(3) -0.018(2) C211 0.034(3) 0.037(3) 0.041(3) -0.015(2) 0.007(2) -0.014(2) C200 0.035(2) 0.031(2) 0.033(2) -0.009(2) -0.001(2) -0.013(2) C205 0.041(3) 0.035(3) 0.039(3) -0.014(2) -0.001(2) -0.011(2) C204 0.052(3) 0.031(3) 0.045(3) -0.017(2) -0.003(2) -0.007(2) C203 0.072(4) 0.025(3) 0.055(4) -0.005(2) -0.007(3) -0.008(3) C202 0.078(4) 0.037(3) 0.045(3) -0.002(3) 0.008(3) -0.022(3) C201 0.056(3) 0.029(3) 0.043(3) -0.013(2) 0.008(2) -0.013(2) C1 0.025(2) 0.037(3) 0.038(3) -0.010(2) 0.003(2) -0.010(2) B104 0.040(3) 0.037(3) 0.032(3) -0.008(2) 0.002(2) -0.022(3) B105 0.038(3) 0.033(3) 0.041(3) 0.000(2) -0.011(2) -0.018(2) B110 0.033(3) 0.039(3) 0.051(4) -0.008(3) 0.000(3) -0.020(3) B111 0.035(3) 0.032(3) 0.058(4) -0.009(3) -0.013(3) -0.017(2) B112 0.031(3) 0.042(3) 0.052(4) -0.009(3) -0.014(3) -0.014(2) B109 0.024(3) 0.033(3) 0.051(4) -0.009(3) 0.000(2) -0.009(2) B106 0.028(3) 0.027(3) 0.043(3) -0.008(2) -0.010(2) -0.010(2) B107 0.032(3) 0.040(3) 0.046(3) -0.017(3) -0.010(2) -0.014(2) B108 0.025(3) 0.037(3) 0.039(3) -0.007(2) -0.007(2) -0.008(2) B101 0.031(3) 0.030(3) 0.028(3) -0.003(2) -0.010(2) -0.011(2) B102 0.028(3) 0.031(3) 0.030(3) -0.009(2) -0.006(2) -0.012(2) B103 0.029(3) 0.030(3) 0.036(3) -0.008(2) -0.005(2) -0.012(2) O20 0.073(4) 0.143(6) 0.079(4) -0.039(4) 0.016(3) -0.029(4) C21 0.077(5) 0.084(6) 0.102(7) -0.039(5) -0.013(5) -0.012(4) C22 0.076(5) 0.109(7) 0.063(5) -0.013(4) 0.001(4) -0.038(5) C23 0.081(5) 0.072(5) 0.083(6) -0.011(4) -0.010(4) -0.019(4) C24 0.073(5) 0.070(5) 0.101(6) -0.037(5) 0.004(4) -0.019(4) _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 Ru C1 1.870(5) . ? Ru N1 2.211(4) . ? Ru P1 2.3374(12) . ? Ru P2 2.3504(12) . ? Ru B102 2.418(5) . ? Ru B103 2.442(5) . ? P1 C100 1.827(5) . ? P1 C120 1.834(5) . ? P1 C110 1.848(4) . ? P2 C200 1.819(5) . ? P2 C220 1.824(5) . ? P2 C210 1.835(5) . ? O1 C1 1.136(6) . ? N1 B101 1.538(6) . ? N1 H1A 0.9000 . ? N1 H1B 0.9000 . ? C110 C115 1.376(7) . ? C110 C111 1.407(6) . ? C111 C112 1.381(7) . ? C111 H11A 0.9300 . ? C112 C113 1.379(8) . ? C112 H11B 0.9300 . ? C113 C114 1.385(8) . ? C113 H11C 0.9300 . ? C114 C115 1.389(7) . ? C114 H11D 0.9300 . ? C115 H11E 0.9300 . ? C120 C125 1.396(6) . ? C120 C121 1.406(7) . ? C100 C101 1.383(6) . ? C100 C105 1.394(7) . ? C105 C104 1.374(8) . ? C105 H10E 0.9300 . ? C104 C103 1.371(8) . ? C104 H10D 0.9300 . ? C103 C102 1.373(8) . ? C103 H10C 0.9300 . ? C102 C101 1.383(7) . ? C102 H10B 0.9300 . ? C101 H10A 0.9300 . ? C121 C122 1.385(7) . ? C121 H121 0.9300 . ? C125 C124 1.390(7) . ? C125 H125 0.9300 . ? C124 C123 1.377(8) . ? C124 H124 0.9300 . ? C123 C122 1.383(8) . ? C123 H123 0.9300 . ? C122 H122 0.9300 . ? C220 C221 1.395(6) . ? C220 C225 1.399(6) . ? C221 C222 1.384(6) . ? C221 H221 0.9300 . ? C222 C223 1.386(7) . ? C222 H222 0.9300 . ? C223 C224 1.386(8) . ? C223 H223 0.9300 . ? C224 C225 1.387(7) . ? C224 H224 0.9300 . ? C225 H225 0.9300 . ? C210 C215 1.391(7) . ? C210 C211 1.405(7) . ? C215 C214 1.386(7) . ? C215 H215 0.9300 . ? C214 C213 1.374(8) . ? C214 H214 0.9300 . ? C213 C212 1.393(8) . ? C213 H213 0.9300 . ? C212 C211 1.377(7) . ? C212 H212 0.9300 . ? C211 H211 0.9300 . ? C200 C205 1.393(6) . ? C200 C201 1.394(7) . ? C205 C204 1.383(7) . ? C205 H205 0.9300 . ? C204 C203 1.367(8) . ? C204 H204 0.9300 . ? C203 C202 1.390(8) . ? C203 H203 0.9300 . ? C202 C201 1.376(7) . ? C202 H202 0.9300 . ? C201 H201 0.9300 . ? B104 B103 1.766(8) . ? B104 B101 1.767(7) . ? B104 B110 1.783(8) . ? B104 B105 1.799(8) . ? B104 B109 1.808(8) . ? B104 H104 1.1000 . ? B105 B101 1.761(7) . ? B105 B111 1.786(8) . ? B105 B110 1.786(8) . ? B105 B106 1.795(8) . ? B105 H105 1.1000 . ? B110 B111 1.782(8) . ? B110 B112 1.786(9) . ? B110 B109 1.790(8) . ? B110 H110 1.1000 . ? B111 B106 1.780(7) . ? B111 B107 1.795(9) . ? B111 B112 1.797(8) . ? B111 H111 1.1000 . ? B112 B108 1.764(8) . ? B112 B107 1.783(8) . ? B112 B109 1.786(8) . ? B112 H112 1.1000 . ? B109 B103 1.757(7) . ? B109 B108 1.797(8) . ? B109 H109 1.1000 . ? B106 B101 1.760(7) . ? B106 B102 1.763(7) . ? B106 B107 1.805(8) . ? B106 H106 1.1000 . ? B107 B102 1.744(7) . ? B107 B108 1.800(8) . ? B107 H107 1.1000 . ? B108 B102 1.761(7) . ? B108 B103 1.769(7) . ? B108 H108 1.1000 . ? B101 B103 1.759(7) . ? B101 B102 1.763(7) . ? B102 B103 1.718(7) . ? B102 H102 1.1000 . ? B103 H103 1.1000 . ? O20 C24 1.393(9) . ? O20 C21 1.473(10) . ? C21 C22 1.482(10) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.543(11) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.418(10) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C31 C32 1.383(16) . ? C31 O30B 1.48(3) . ? C31 O30A 1.50(3) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C31 H31D 0.9700 . ? C33 C32 1.427(17) . ? C33 C34 1.534(18) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 O30B 1.36(2) . ? C34 O30A 1.56(3) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 H34C 0.9700 . ? C34 H34D 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? 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 Ru N1 168.08(17) . . ? C1 Ru P1 87.88(14) . . ? N1 Ru P1 102.09(11) . . ? C1 Ru P2 96.13(15) . . ? N1 Ru P2 88.77(10) . . ? P1 Ru P2 99.36(4) . . ? C1 Ru B102 100.43(19) . . ? N1 Ru B102 70.42(15) . . ? P1 Ru B102 108.19(12) . . ? P2 Ru B102 148.17(13) . . ? C1 Ru B103 98.04(19) . . ? N1 Ru B103 70.06(16) . . ? P1 Ru B103 149.55(13) . . ? P2 Ru B103 109.56(13) . . ? B102 Ru B103 41.39(17) . . ? C100 P1 C120 111.2(2) . . ? C100 P1 C110 100.2(2) . . ? C120 P1 C110 100.4(2) . . ? C100 P1 Ru 112.39(14) . . ? C120 P1 Ru 116.96(15) . . ? C110 P1 Ru 113.80(15) . . ? C200 P2 C220 103.5(2) . . ? C200 P2 C210 103.4(2) . . ? C220 P2 C210 103.5(2) . . ? C200 P2 Ru 119.28(16) . . ? C220 P2 Ru 117.81(14) . . ? C210 P2 Ru 107.29(15) . . ? B101 N1 Ru 91.2(3) . . ? B101 N1 H1A 113.4 . . ? Ru N1 H1A 113.4 . . ? B101 N1 H1B 113.4 . . ? Ru N1 H1B 113.4 . . ? H1A N1 H1B 110.7 . . ? C115 C110 C111 118.7(4) . . ? C115 C110 P1 125.0(4) . . ? C111 C110 P1 116.2(3) . . ? C112 C111 C110 120.6(5) . . ? C112 C111 H11A 119.7 . . ? C110 C111 H11A 119.7 . . ? C113 C112 C111 120.1(5) . . ? C113 C112 H11B 120.0 . . ? C111 C112 H11B 120.0 . . ? C112 C113 C114 119.7(5) . . ? C112 C113 H11C 120.2 . . ? C114 C113 H11C 120.2 . . ? C113 C114 C115 120.5(5) . . ? C113 C114 H11D 119.8 . . ? C115 C114 H11D 119.8 . . ? C110 C115 C114 120.4(5) . . ? C110 C115 H11E 119.8 . . ? C114 C115 H11E 119.8 . . ? C125 C120 C121 118.6(4) . . ? C125 C120 P1 124.6(4) . . ? C121 C120 P1 116.6(4) . . ? C101 C100 C105 117.5(4) . . ? C101 C100 P1 126.9(4) . . ? C105 C100 P1 115.5(3) . . ? C104 C105 C100 121.2(5) . . ? C104 C105 H10E 119.4 . . ? C100 C105 H10E 119.4 . . ? C103 C104 C105 120.2(5) . . ? C103 C104 H10D 119.9 . . ? C105 C104 H10D 119.9 . . ? C104 C103 C102 119.7(5) . . ? C104 C103 H10C 120.2 . . ? C102 C103 H10C 120.2 . . ? C103 C102 C101 120.2(5) . . ? C103 C102 H10B 119.9 . . ? C101 C102 H10B 119.9 . . ? C102 C101 C100 121.1(5) . . ? C102 C101 H10A 119.5 . . ? C100 C101 H10A 119.5 . . ? C122 C121 C120 120.1(5) . . ? C122 C121 H121 119.9 . . ? C120 C121 H121 119.9 . . ? C124 C125 C120 120.1(5) . . ? C124 C125 H125 120.0 . . ? C120 C125 H125 120.0 . . ? C123 C124 C125 121.1(5) . . ? C123 C124 H124 119.5 . . ? C125 C124 H124 119.5 . . ? C124 C123 C122 119.2(5) . . ? C124 C123 H123 120.4 . . ? C122 C123 H123 120.4 . . ? C123 C122 C121 120.9(5) . . ? C123 C122 H122 119.6 . . ? C121 C122 H122 119.6 . . ? C221 C220 C225 118.8(4) . . ? C221 C220 P2 119.6(3) . . ? C225 C220 P2 121.5(4) . . ? C222 C221 C220 120.9(4) . . ? C222 C221 H221 119.5 . . ? C220 C221 H221 119.5 . . ? C221 C222 C223 119.6(5) . . ? C221 C222 H222 120.2 . . ? C223 C222 H222 120.2 . . ? C222 C223 C224 120.3(5) . . ? C222 C223 H223 119.8 . . ? C224 C223 H223 119.8 . . ? C223 C224 C225 120.1(5) . . ? C223 C224 H224 120.0 . . ? C225 C224 H224 120.0 . . ? C224 C225 C220 120.2(5) . . ? C224 C225 H225 119.9 . . ? C220 C225 H225 119.9 . . ? C215 C210 C211 119.0(4) . . ? C215 C210 P2 122.2(4) . . ? C211 C210 P2 118.8(4) . . ? C214 C215 C210 120.0(5) . . ? C214 C215 H215 120.0 . . ? C210 C215 H215 120.0 . . ? C213 C214 C215 120.7(6) . . ? C213 C214 H214 119.7 . . ? C215 C214 H214 119.7 . . ? C214 C213 C212 120.0(5) . . ? C214 C213 H213 120.0 . . ? C212 C213 H213 120.0 . . ? C211 C212 C213 119.8(5) . . ? C211 C212 H212 120.1 . . ? C213 C212 H212 120.1 . . ? C212 C211 C210 120.5(5) . . ? C212 C211 H211 119.8 . . ? C210 C211 H211 119.8 . . ? C205 C200 C201 118.0(4) . . ? C205 C200 P2 121.9(4) . . ? C201 C200 P2 120.0(4) . . ? C204 C205 C200 121.0(5) . . ? C204 C205 H205 119.5 . . ? C200 C205 H205 119.5 . . ? C203 C204 C205 120.4(5) . . ? C203 C204 H204 119.8 . . ? C205 C204 H204 119.8 . . ? C204 C203 C202 119.5(5) . . ? C204 C203 H203 120.3 . . ? C202 C203 H203 120.3 . . ? C201 C202 C203 120.4(5) . . ? C201 C202 H202 119.8 . . ? C203 C202 H202 119.8 . . ? C202 C201 C200 120.7(5) . . ? C202 C201 H201 119.6 . . ? C200 C201 H201 119.6 . . ? O1 C1 Ru 177.3(4) . . ? B103 B104 B101 59.7(3) . . ? B103 B104 B110 105.3(4) . . ? B101 B104 B110 106.1(4) . . ? B103 B104 B105 106.5(4) . . ? B101 B104 B105 59.2(3) . . ? B110 B104 B105 59.8(3) . . ? B103 B104 B109 58.9(3) . . ? B101 B104 B109 107.4(4) . . ? B110 B104 B109 59.8(3) . . ? B105 B104 B109 108.2(4) . . ? B103 B104 H104 123.3 . . ? B101 B104 H104 122.4 . . ? B110 B104 H104 123.1 . . ? B105 B104 H104 121.9 . . ? B109 B104 H104 121.7 . . ? B101 B105 B111 106.5(4) . . ? B101 B105 B110 106.3(4) . . ? B111 B105 B110 59.9(3) . . ? B101 B105 B106 59.3(3) . . ? B111 B105 B106 59.6(3) . . ? B110 B105 B106 107.1(4) . . ? B101 B105 B104 59.5(3) . . ? B111 B105 B104 107.6(4) . . ? B110 B105 B104 59.6(3) . . ? B106 B105 B104 107.5(4) . . ? B101 B105 H105 123.0 . . ? B111 B105 H105 122.1 . . ? B110 B105 H105 122.4 . . ? B106 B105 H105 122.1 . . ? B104 B105 H105 121.8 . . ? B111 B110 B104 108.5(4) . . ? B111 B110 B112 60.5(3) . . ? B104 B110 B112 108.5(4) . . ? B111 B110 B105 60.1(3) . . ? B104 B110 B105 60.5(3) . . ? B112 B110 B105 108.8(4) . . ? B111 B110 B109 108.9(4) . . ? B104 B110 B109 60.8(3) . . ? B112 B110 B109 59.9(3) . . ? B105 B110 B109 109.7(4) . . ? B111 B110 H110 121.4 . . ? B104 B110 H110 121.3 . . ? B112 B110 H110 121.5 . . ? B105 B110 H110 121.0 . . ? B109 B110 H110 120.8 . . ? B106 B111 B110 108.0(4) . . ? B106 B111 B105 60.4(3) . . ? B110 B111 B105 60.1(3) . . ? B106 B111 B107 60.6(3) . . ? B110 B111 B107 107.9(4) . . ? B105 B111 B107 109.3(4) . . ? B106 B111 B112 107.8(4) . . ? B110 B111 B112 59.9(3) . . ? B105 B111 B112 108.3(4) . . ? B107 B111 B112 59.5(3) . . ? B106 B111 H111 121.5 . . ? B110 B111 H111 122.0 . . ? B105 B111 H111 121.0 . . ? B107 B111 H111 121.3 . . ? B112 B111 H111 122.0 . . ? B108 B112 B107 61.0(3) . . ? B108 B112 B110 108.9(4) . . ? B107 B112 B110 108.3(4) . . ? B108 B112 B109 60.8(3) . . ? B107 B112 B109 109.5(4) . . ? B110 B112 B109 60.1(3) . . ? B108 B112 B111 109.2(4) . . ? B107 B112 B111 60.2(3) . . ? B110 B112 B111 59.7(3) . . ? B109 B112 B111 108.4(4) . . ? B108 B112 H112 120.6 . . ? B107 B112 H112 121.0 . . ? B110 B112 H112 121.8 . . ? B109 B112 H112 121.0 . . ? B111 B112 H112 121.6 . . ? B103 B109 B112 105.2(4) . . ? B103 B109 B110 105.4(4) . . ? B112 B109 B110 59.9(3) . . ? B103 B109 B108 59.7(3) . . ? B112 B109 B108 59.0(3) . . ? B110 B109 B108 107.3(4) . . ? B103 B109 B104 59.4(3) . . ? B112 B109 B104 107.4(4) . . ? B110 B109 B104 59.4(3) . . ? B108 B109 B104 108.4(4) . . ? B103 B109 H109 123.6 . . ? B112 B109 H109 122.8 . . ? B110 B109 H109 122.6 . . ? B108 B109 H109 121.6 . . ? B104 B109 H109 121.6 . . ? B101 B106 B102 60.1(3) . . ? B101 B106 B111 106.8(4) . . ? B102 B106 B111 105.6(4) . . ? B101 B106 B105 59.4(3) . . ? B102 B106 B105 106.8(4) . . ? B111 B106 B105 59.9(3) . . ? B101 B106 B107 107.6(4) . . ? B102 B106 B107 58.5(3) . . ? B111 B106 B107 60.1(3) . . ? B105 B106 B107 108.4(4) . . ? B101 B106 H106 122.0 . . ? B102 B106 H106 123.2 . . ? B111 B106 H106 122.7 . . ? B105 B106 H106 121.7 . . ? B107 B106 H106 121.7 . . ? B102 B107 B112 105.3(4) . . ? B102 B107 B111 105.7(4) . . ? B112 B107 B111 60.3(3) . . ? B102 B107 B108 59.6(3) . . ? B112 B107 B108 59.0(3) . . ? B111 B107 B108 107.7(4) . . ? B102 B107 B106 59.5(3) . . ? B112 B107 B106 107.4(4) . . ? B111 B107 B106 59.3(3) . . ? B108 B107 B106 108.3(4) . . ? B102 B107 H107 123.5 . . ? B112 B107 H107 122.7 . . ? B111 B107 H107 122.3 . . ? B108 B107 H107 121.6 . . ? B106 B107 H107 121.7 . . ? B102 B108 B112 105.4(4) . . ? B102 B108 B103 58.2(3) . . ? B112 B108 B103 105.7(4) . . ? B102 B108 B109 105.8(4) . . ? B112 B108 B109 60.2(3) . . ? B103 B108 B109 59.0(3) . . ? B102 B108 B107 58.6(3) . . ? B112 B108 B107 60.0(3) . . ? B103 B108 B107 105.6(4) . . ? B109 B108 B107 108.2(4) . . ? B102 B108 H108 123.9 . . ? B112 B108 H108 122.7 . . ? B103 B108 H108 123.7 . . ? B109 B108 H108 121.8 . . ? B107 B108 H108 122.1 . . ? N1 B101 B103 108.4(4) . . ? N1 B101 B106 123.5(4) . . ? B103 B101 B106 107.7(4) . . ? N1 B101 B105 137.8(4) . . ? B103 B101 B105 108.6(4) . . ? B106 B101 B105 61.3(3) . . ? N1 B101 B102 108.0(4) . . ? B103 B101 B102 58.4(3) . . ? B106 B101 B102 60.0(3) . . ? B105 B101 B102 108.3(4) . . ? N1 B101 B104 124.8(4) . . ? B103 B101 B104 60.1(3) . . ? B106 B101 B104 110.6(4) . . ? B105 B101 B104 61.3(3) . . ? B102 B101 B104 107.5(4) . . ? B103 B102 B107 110.4(4) . . ? B103 B102 B108 61.1(3) . . ? B107 B102 B108 61.8(3) . . ? B103 B102 B106 109.5(4) . . ? B107 B102 B106 61.9(3) . . ? B108 B102 B106 112.0(4) . . ? B103 B102 B101 60.7(3) . . ? B107 B102 B101 110.2(4) . . ? B108 B102 B101 110.9(4) . . ? B106 B102 B101 59.9(3) . . ? B103 B102 Ru 70.0(2) . . ? B107 B102 Ru 169.4(4) . . ? B108 B102 Ru 111.4(3) . . ? B106 B102 Ru 128.4(3) . . ? B101 B102 Ru 79.5(2) . . ? B103 B102 H102 120.9 . . ? B107 B102 H102 119.8 . . ? B108 B102 H102 119.1 . . ? B106 B102 H102 120.2 . . ? B101 B102 H102 120.9 . . ? Ru B102 H102 54.9 . . ? B102 B103 B109 109.6(4) . . ? B102 B103 B101 60.9(3) . . ? B109 B103 B101 110.1(4) . . ? B102 B103 B104 109.6(4) . . ? B109 B103 B104 61.8(3) . . ? B101 B103 B104 60.2(3) . . ? B102 B103 B108 60.7(3) . . ? B109 B103 B108 61.3(3) . . ? B101 B103 B108 110.7(4) . . ? B104 B103 B108 111.6(4) . . ? B102 B103 Ru 68.6(2) . . ? B109 B103 Ru 169.0(4) . . ? B101 B103 Ru 78.9(2) . . ? B104 B103 Ru 129.3(3) . . ? B108 B103 Ru 110.1(3) . . ? B102 B103 H103 121.1 . . ? B109 B103 H103 120.3 . . ? B101 B103 H103 120.6 . . ? B104 B103 H103 120.1 . . ? B108 B103 H103 119.6 . . ? Ru B103 H103 56.3 . . ? C24 O20 C21 107.1(6) . . ? O20 C21 C22 102.5(7) . . ? O20 C21 H21A 111.3 . . ? C22 C21 H21A 111.3 . . ? O20 C21 H21B 111.3 . . ? C22 C21 H21B 111.3 . . ? H21A C21 H21B 109.2 . . ? C21 C22 C23 103.1(7) . . ? C21 C22 H22A 111.1 . . ? C23 C22 H22A 111.1 . . ? C21 C22 H22B 111.1 . . ? C23 C22 H22B 111.1 . . ? H22A C22 H22B 109.1 . . ? C24 C23 C22 104.4(7) . . ? C24 C23 H23A 110.9 . . ? C22 C23 H23A 110.9 . . ? C24 C23 H23B 110.9 . . ? C22 C23 H23B 110.9 . . ? H23A C23 H23B 108.9 . . ? O20 C24 C23 110.7(7) . . ? O20 C24 H24A 109.5 . . ? C23 C24 H24A 109.5 . . ? O20 C24 H24B 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C32 C31 O30B 108.7(15) . . ? C32 C31 O30A 97.3(15) . . ? O30B C31 O30A 42.3(12) . . ? C32 C31 H31A 112.3 . . ? O30B C31 H31A 134.5 . . ? O30A C31 H31A 112.3 . . ? C32 C31 H31B 112.3 . . ? O30B C31 H31B 70.4 . . ? O30A C31 H31B 112.3 . . ? H31A C31 H31B 109.9 . . ? C32 C31 H31C 110.5 . . ? O30B C31 H31C 109.4 . . ? O30A C31 H31C 76.3 . . ? H31A C31 H31C 36.9 . . ? H31B C31 H31C 134.4 . . ? C32 C31 H31D 109.8 . . ? O30B C31 H31D 108.8 . . ? O30A C31 H31D 147.0 . . ? H31A C31 H31D 75.0 . . ? H31B C31 H31D 40.1 . . ? H31C C31 H31D 109.6 . . ? C32 C33 C34 106.5(14) . . ? C32 C33 H33A 110.4 . . ? C34 C33 H33A 110.4 . . ? C32 C33 H33B 110.4 . . ? C34 C33 H33B 110.4 . . ? H33A C33 H33B 108.6 . . ? O30B C34 C33 102.4(16) . . ? O30B C34 O30A 42.6(12) . . ? C33 C34 O30A 96.8(15) . . ? O30B C34 H34A 71.5 . . ? C33 C34 H34A 112.4 . . ? O30A C34 H34A 112.4 . . ? O30B C34 H34B 140.3 . . ? C33 C34 H34B 112.4 . . ? O30A C34 H34B 112.3 . . ? H34A C34 H34B 109.9 . . ? O30B C34 H34C 104.3 . . ? C33 C34 H34C 105.0 . . ? O30A C34 H34C 64.9 . . ? H34A C34 H34C 142.5 . . ? H34B C34 H34C 49.4 . . ? O30B C34 H34D 121.3 . . ? C33 C34 H34D 113.6 . . ? O30A C34 H34D 149.3 . . ? H34A C34 H34D 52.8 . . ? H34B C34 H34D 61.0 . . ? H34C C34 H34D 108.8 . . ? C31 C32 C33 105.9(14) . . ? C31 C32 H32A 110.6 . . ? C33 C32 H32A 110.6 . . ? C31 C32 H32B 110.6 . . ? C33 C32 H32B 110.6 . . ? H32A C32 H32B 108.7 . . ? C31 O30A C34 98(2) . . ? C31 O30A H34C 127.8 . . ? C34 O30A H34C 37.4 . . ? C34 O30B C31 109(2) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.014 _refine_diff_density_min -0.751 _refine_diff_density_rms 0.083