# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Zuowei Xie' 'Hoi-Shan Chan' 'Pierre H. Dixneuf' 'Yi Sun' _publ_contact_author_name 'Prof Zuowei Xie' _publ_contact_author_address ; Department of Chemistry Chinese University of Hong Kong Shatin Hong Kong New Territories CHINA ; _publ_contact_author_email ZXIE@CUHK.EDU.HK _publ_requested_journal 'Chemical Communications' _publ_section_title ; An unprecedented intramolecular coupling of o-carboranyl and cyclopentadienyl. Synthesis and structural characterization of a ruthenium complex containing a novel doubly-bridged cyclopentadienyl-carboranyl ligand ; data_1.(0.5THF) _database_code_depnum_ccdc_archive 'CCDC 243739' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H54 B10 O0.50 P2 Ru' _chemical_formula_weight 910.02 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.317(3) _cell_length_b 16.389(3) _cell_length_c 23.527(5) _cell_angle_alpha 93.51(3) _cell_angle_beta 100.28(3) _cell_angle_gamma 109.95(3) _cell_volume 4707.8(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1880 _exptl_absorpt_coefficient_mu 0.436 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.8804 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13317 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0491 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13317 _reflns_number_gt 12292 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker FRAMBO' _computing_cell_refinement 'Bruker FRAMBO' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.8194P] 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 13317 _refine_ls_number_parameters 1116 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0523 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1358 _refine_ls_wR_factor_gt 0.1308 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.294 _refine_ls_shift/su_mean 0.005 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1' Ru 0.650193(8) 0.696242(7) 0.402291(4) 0.05271(3) Uani 1 1 d D . . Ru1 Ru 0.678952(7) 0.211147(6) 0.087716(4) 0.05012(3) Uani 1 1 d D . . P1 P 0.79271(3) 0.13544(2) 0.113530(15) 0.05474(10) Uani 1 1 d . . . P1' P 0.49670(3) 0.66167(2) 0.330084(14) 0.05140(10) Uani 1 1 d . . . P2 P 0.80186(3) 0.31987(2) 0.052673(14) 0.05157(10) Uani 1 1 d . . . P2' P 0.63896(3) 0.82082(3) 0.444947(17) 0.06570(12) Uani 1 1 d . . . C1' C 0.91195(11) 0.60956(10) 0.40201(6) 0.0672(5) Uani 1 1 d . . . C1 C 0.44625(10) 0.24412(9) 0.17091(7) 0.0676(5) Uani 1 1 d . . . C2' C 0.78231(11) 0.55150(9) 0.36883(6) 0.0645(5) Uani 1 1 d . . . C2 C 0.47136(10) 0.15103(9) 0.16603(7) 0.0654(5) Uani 1 1 d . . . C11' C 0.91262(11) 0.68193(10) 0.44906(7) 0.0695(5) Uani 1 1 d . . . C11 C 0.48814(10) 0.29793(9) 0.12142(7) 0.0633(4) Uani 1 1 d . . . C12' C 0.97090(13) 0.67380(13) 0.51037(7) 0.0909(7) Uani 1 1 d . . . H12A H 0.9705 0.7190 0.5382 0.136 Uiso 1 1 calc R . . H12B H 1.0450 0.6798 0.5099 0.136 Uiso 1 1 calc R . . H12C H 0.9333 0.6176 0.5210 0.136 Uiso 1 1 calc R . . C12 C 0.58013(12) 0.38585(9) 0.14687(7) 0.0722(5) Uani 1 1 d . . . H12D H 0.6041 0.4172 0.1157 0.108 Uiso 1 1 calc R . . H12E H 0.6403 0.3753 0.1701 0.108 Uiso 1 1 calc R . . H12F H 0.5534 0.4200 0.1707 0.108 Uiso 1 1 calc R . . C13' C 0.97201(13) 0.77346(13) 0.43428(8) 0.0933(7) Uani 1 1 d . . . H13A H 0.9722 0.8169 0.4636 0.140 Uiso 1 1 calc R . . H13B H 0.9351 0.7808 0.3971 0.140 Uiso 1 1 calc R . . H13C H 1.0459 0.7801 0.4329 0.140 Uiso 1 1 calc R . . C13 C 0.39537(12) 0.31818(11) 0.08266(8) 0.0894(6) Uani 1 1 d . . . H13D H 0.4232 0.3510 0.0529 0.134 Uiso 1 1 calc R . . H13E H 0.3675 0.3518 0.1061 0.134 Uiso 1 1 calc R . . H13F H 0.3377 0.2643 0.0649 0.134 Uiso 1 1 calc R . . C14' C 0.78950(11) 0.65658(10) 0.44704(6) 0.0634(5) Uani 1 1 d . . . C14 C 0.52061(9) 0.23320(9) 0.08707(6) 0.0575(4) Uani 1 1 d . . . C15' C 0.71972(11) 0.58856(9) 0.40210(6) 0.0606(4) Uani 1 1 d . . . C15 C 0.51654(10) 0.15444(9) 0.11229(6) 0.0590(4) Uani 1 1 d . . . C16' C 0.61413(11) 0.55445(10) 0.41651(6) 0.0674(5) Uani 1 1 d . . . H16A H 0.5517 0.5041 0.3948 0.081 Uiso 1 1 calc R . . C16 C 0.52075(10) 0.09253(10) 0.06840(7) 0.0661(5) Uani 1 1 d . . . H16B H 0.5144 0.0320 0.0726 0.079 Uiso 1 1 calc R . . C17' C 0.61885(12) 0.60028(10) 0.46931(6) 0.0699(5) Uani 1 1 d . . . H17A H 0.5599 0.5883 0.4908 0.084 Uiso 1 1 calc R . . C17 C 0.52877(11) 0.13216(10) 0.01645(7) 0.0695(5) Uani 1 1 d . . . H17B H 0.5299 0.1038 -0.0212 0.083 Uiso 1 1 calc R . . C18' C 0.72651(11) 0.66658(10) 0.48790(6) 0.0675(5) Uani 1 1 d . . . H18A H 0.7540 0.7062 0.5247 0.081 Uiso 1 1 calc R . . C18 C 0.53096(11) 0.21897(9) 0.02810(6) 0.0653(5) Uani 1 1 d . . . H18B H 0.5320 0.2601 -0.0005 0.078 Uiso 1 1 calc R . . C21' C 0.50633(10) 0.63692(8) 0.25408(5) 0.0546(4) Uani 1 1 d . . . C21 C 0.88220(10) 0.16056(9) 0.18694(6) 0.0601(4) Uani 1 1 d . . . C22' C 0.60395(11) 0.64067(10) 0.24082(6) 0.0628(4) Uani 1 1 d . . . H22A H 0.6661 0.6562 0.2705 0.075 Uiso 1 1 calc R . . C22 C 0.87332(13) 0.21665(10) 0.22971(7) 0.0754(5) Uani 1 1 d . . . H22B H 0.8244 0.2455 0.2209 0.091 Uiso 1 1 calc R . . C23' C 0.61135(12) 0.62153(10) 0.18347(6) 0.0727(5) Uani 1 1 d . . . H23A H 0.6778 0.6236 0.1752 0.087 Uiso 1 1 calc R . . C23 C 0.93541(16) 0.23142(12) 0.28582(8) 0.0979(7) Uani 1 1 d . . . H23B H 0.9280 0.2699 0.3141 0.118 Uiso 1 1 calc R . . C24' C 0.52058(12) 0.59963(10) 0.13928(6) 0.0681(5) Uani 1 1 d . . . H24A H 0.5257 0.5873 0.1010 0.082 Uiso 1 1 calc R . . C24 C 1.00733(15) 0.18969(12) 0.29971(8) 0.0920(7) Uani 1 1 d . . . H24B H 1.0495 0.2000 0.3373 0.110 Uiso 1 1 calc R . . C25' C 0.42227(12) 0.59587(10) 0.15139(6) 0.0705(5) Uani 1 1 d . . . H25A H 0.3608 0.5807 0.1213 0.085 Uiso 1 1 calc R . . C25 C 1.01724(14) 0.13290(12) 0.25836(8) 0.0894(6) Uani 1 1 d . . . H25B H 1.0664 0.1044 0.2679 0.107 Uiso 1 1 calc R . . C26' C 0.41421(11) 0.61457(10) 0.20822(6) 0.0668(5) Uani 1 1 d . . . H26A H 0.3474 0.6123 0.2161 0.080 Uiso 1 1 calc R . . C26 C 0.95501(12) 0.11695(10) 0.20221(7) 0.0756(5) Uani 1 1 d . . . H26B H 0.9616 0.0771 0.1746 0.091 Uiso 1 1 calc R . . C31' C 0.41839(10) 0.73400(9) 0.31461(5) 0.0537(4) Uani 1 1 d . . . C31 C 0.88191(10) 0.12782(9) 0.06357(6) 0.0631(4) Uani 1 1 d . . . C32' C 0.30955(11) 0.71337(10) 0.31757(6) 0.0657(5) Uani 1 1 d . . . H32A H 0.2707 0.6596 0.3280 0.079 Uiso 1 1 calc R . . C32 C 0.99592(12) 0.16231(11) 0.07837(8) 0.0800(6) Uani 1 1 d . . . H32B H 1.0317 0.1909 0.1157 0.096 Uiso 1 1 calc R . . C33' C 0.25873(12) 0.77372(10) 0.30481(7) 0.0751(5) Uani 1 1 d . . . H33A H 0.1859 0.7601 0.3069 0.090 Uiso 1 1 calc R . . C33 C 1.05594(13) 0.15377(13) 0.03701(9) 0.0996(7) Uani 1 1 d . . . H33B H 1.1319 0.1767 0.0472 0.120 Uiso 1 1 calc R . . C34' C 0.31479(13) 0.85204(11) 0.28931(7) 0.0798(5) Uani 1 1 d . . . H34A H 0.2801 0.8919 0.2816 0.096 Uiso 1 1 calc R . . C34 C 1.00633(15) 0.11300(14) -0.01756(9) 0.1091(7) Uani 1 1 d . . . H34B H 1.0480 0.1079 -0.0444 0.131 Uiso 1 1 calc R . . C35' C 0.42166(13) 0.87348(10) 0.28480(7) 0.0766(6) Uani 1 1 d . . . H35A H 0.4595 0.9273 0.2740 0.092 Uiso 1 1 calc R . . C35 C 0.89298(15) 0.07862(14) -0.03358(8) 0.1063(7) Uani 1 1 d . . . H35B H 0.8583 0.0500 -0.0710 0.128 Uiso 1 1 calc R . . C36' C 0.47199(12) 0.81375(9) 0.29657(6) 0.0635(5) Uani 1 1 d . . . H36A H 0.5438 0.8271 0.2924 0.076 Uiso 1 1 calc R . . C36 C 0.83224(13) 0.08753(11) 0.00691(7) 0.0835(6) Uani 1 1 d . . . H36B H 0.7564 0.0660 -0.0041 0.100 Uiso 1 1 calc R . . C41' C 0.39091(10) 0.56057(9) 0.34161(5) 0.0544(4) Uani 1 1 d . . . C41 C 0.72078(10) 0.01702(9) 0.11843(6) 0.0620(4) Uani 1 1 d . . . C42' C 0.35625(11) 0.48141(9) 0.30616(6) 0.0635(5) Uani 1 1 d . . . H42A H 0.3833 0.4785 0.2726 0.076 Uiso 1 1 calc R . . C42 C 0.65132(14) -0.00228(12) 0.15706(8) 0.0907(6) Uani 1 1 d . . . H42B H 0.6416 0.0434 0.1780 0.109 Uiso 1 1 calc R . . C43' C 0.28198(14) 0.40618(11) 0.31966(7) 0.0804(6) Uani 1 1 d . . . H43A H 0.2602 0.3535 0.2954 0.096 Uiso 1 1 calc R . . C43 C 0.59598(16) -0.08748(13) 0.16540(9) 0.1082(8) Uani 1 1 d . . . H43B H 0.5497 -0.0984 0.1916 0.130 Uiso 1 1 calc R . . C44' C 0.24059(14) 0.40959(11) 0.36903(7) 0.0838(6) Uani 1 1 d . . . H44A H 0.1901 0.3593 0.3777 0.101 Uiso 1 1 calc R . . C44 C 0.60936(16) -0.15488(12) 0.13544(10) 0.1071(8) Uani 1 1 d . . . H44B H 0.5720 -0.2123 0.1407 0.128 Uiso 1 1 calc R . . C45' C 0.27372(12) 0.48722(10) 0.40567(7) 0.0744(5) Uani 1 1 d . . . H45A H 0.2462 0.4895 0.4391 0.089 Uiso 1 1 calc R . . C45 C 0.67726(16) -0.13795(11) 0.09797(9) 0.0992(7) Uani 1 1 d . . . H45B H 0.6871 -0.1843 0.0779 0.119 Uiso 1 1 calc R . . C46' C 0.34877(11) 0.56201(9) 0.39194(6) 0.0622(5) Uani 1 1 d . . . H46A H 0.3715 0.6142 0.4168 0.075 Uiso 1 1 calc R . . C46 C 0.73307(13) -0.05266(10) 0.08860(8) 0.0781(6) Uani 1 1 d . . . H46B H 0.7788 -0.0428 0.0621 0.094 Uiso 1 1 calc R . . C51' C 0.66213(15) 0.92068(11) 0.41057(8) 0.0881(6) Uani 1 1 d . . . C51 C 0.94758(10) 0.35618(9) 0.08871(6) 0.0558(4) Uani 1 1 d . . . C52' C 0.72244(15) 0.93478(13) 0.36784(10) 0.1049(8) Uani 1 1 d . . . H52A H 0.7463 0.8913 0.3548 0.126 Uiso 1 1 calc R . . C52 C 0.97643(11) 0.37300(9) 0.14899(6) 0.0652(5) Uani 1 1 d . . . H52B H 0.9218 0.3667 0.1699 0.078 Uiso 1 1 calc R . . C53' C 0.7487(2) 1.01409(15) 0.34345(12) 0.1448(11) Uani 1 1 d . . . H53A H 0.7905 1.0233 0.3151 0.174 Uiso 1 1 calc R . . C53 C 1.08426(12) 0.39890(11) 0.17912(7) 0.0780(6) Uani 1 1 d . . . H53B H 1.1014 0.4109 0.2196 0.094 Uiso 1 1 calc R . . C54' C 0.7121(3) 1.07706(17) 0.36202(13) 0.1795(15) Uani 1 1 d . . . H54A H 0.7286 1.1296 0.3463 0.215 Uiso 1 1 calc R . . C54 C 1.16591(12) 0.40672(11) 0.14852(8) 0.0782(6) Uani 1 1 d . . . H54B H 1.2383 0.4232 0.1682 0.094 Uiso 1 1 calc R . . C55 C 1.13925(12) 0.39003(11) 0.08890(8) 0.0800(6) Uani 1 1 d . . . H55A H 1.1943 0.3959 0.0683 0.096 Uiso 1 1 calc R . . C55' C 0.6505(3) 1.06273(17) 0.40401(14) 0.2000(16) Uani 1 1 d . . . H55B H 0.6229 1.1049 0.4150 0.240 Uiso 1 1 calc R . . C56' C 0.6289(2) 0.98792(14) 0.43016(11) 0.1513(10) Uani 1 1 d . . . H56A H 0.5923 0.9818 0.4607 0.182 Uiso 1 1 calc R . . C56 C 1.03128(11) 0.36441(10) 0.05851(7) 0.0682(5) Uani 1 1 d . . . H56B H 1.0148 0.3527 0.0181 0.082 Uiso 1 1 calc R . . C61' C 0.51037(14) 0.79719(13) 0.47206(8) 0.0997(7) Uani 1 1 d . . . C61 C 0.80356(10) 0.31048(9) -0.02559(6) 0.0577(4) Uani 1 1 d . . . C62' C 0.42599(16) 0.82183(17) 0.44619(9) 0.1480(9) Uani 1 1 d . . . H62A H 0.4349 0.8584 0.4173 0.178 Uiso 1 1 calc R . . C62 C 0.74335(13) 0.23239(10) -0.06146(6) 0.0731(5) Uani 1 1 d . . . H62B H 0.7048 0.1838 -0.0455 0.088 Uiso 1 1 calc R . . C63' C 0.3232(2) 0.7897(3) 0.46473(11) 0.2207(17) Uani 1 1 d . . . H63A H 0.2642 0.8045 0.4479 0.265 Uiso 1 1 calc R . . C63 C 0.73987(16) 0.22593(12) -0.12114(7) 0.0937(7) Uani 1 1 d . . . H63B H 0.6980 0.1735 -0.1450 0.112 Uiso 1 1 calc R . . C64' C 0.3159(2) 0.7388(2) 0.50626(12) 0.2019(13) Uani 1 1 d . . . H64A H 0.2488 0.7190 0.5173 0.242 Uiso 1 1 calc R . . C64 C 0.79894(15) 0.29769(12) -0.14505(7) 0.0931(6) Uani 1 1 d . . . H64B H 0.7986 0.2928 -0.1847 0.112 Uiso 1 1 calc R . . C65' C 0.3970(2) 0.71117(19) 0.53575(11) 0.1699(12) Uani 1 1 d . . . H65' H 0.3866 0.6755 0.5651 0.204 Uiso 1 1 calc R . . C65 C 0.85718(13) 0.37495(11) -0.11057(7) 0.0782(5) Uani 1 1 d . . . H65C H 0.8950 0.4232 -0.1270 0.094 Uiso 1 1 calc R . . C66' C 0.49614(17) 0.74294(15) 0.51643(9) 0.1198(9) Uani 1 1 d . . . H66A H 0.5543 0.7274 0.5337 0.144 Uiso 1 1 calc R . . C66 C 0.86104(11) 0.38279(10) -0.05124(6) 0.0669(5) Uani 1 1 d . . . H66B H 0.9018 0.4361 -0.0282 0.080 Uiso 1 1 calc R . . C71' C 0.74213(12) 0.87567(10) 0.51253(6) 0.0687(5) Uani 1 1 d . . . C71 C 0.77773(10) 0.42517(9) 0.05697(6) 0.0550(4) Uani 1 1 d . . . C72' C 0.72094(16) 0.90204(14) 0.56377(8) 0.1032(8) Uani 1 1 d . . . H72A H 0.6489 0.8901 0.5670 0.124 Uiso 1 1 calc R . . C72 C 0.83690(12) 0.49402(10) 0.10086(7) 0.0694(5) Uani 1 1 d . . . H72B H 0.8911 0.4885 0.1297 0.083 Uiso 1 1 calc R . . C73' C 0.8064(2) 0.94698(19) 0.61176(9) 0.1344(11) Uani 1 1 d . . . H73A H 0.7907 0.9638 0.6466 0.161 Uiso 1 1 calc R . . C73 C 0.81534(13) 0.57147(11) 0.10189(8) 0.0848(6) Uani 1 1 d . . . H73B H 0.8550 0.6171 0.1318 0.102 Uiso 1 1 calc R . . C74' C 0.91188(18) 0.96572(15) 0.60709(8) 0.1113(9) Uani 1 1 d . . . H74A H 0.9682 0.9961 0.6387 0.134 Uiso 1 1 calc R . . C74 C 0.73681(13) 0.58164(10) 0.05972(7) 0.0781(5) Uani 1 1 d . . . H74B H 0.7244 0.6341 0.0602 0.094 Uiso 1 1 calc R . . C75' C 0.93589(16) 0.94052(14) 0.55662(9) 0.1051(8) Uani 1 1 d . . . H75A H 1.0081 0.9532 0.5535 0.126 Uiso 1 1 calc R . . C75 C 0.67690(12) 0.51330(10) 0.01682(7) 0.0748(5) Uani 1 1 d . . . H75B H 0.6221 0.5190 -0.0114 0.090 Uiso 1 1 calc R . . C76' C 0.85019(14) 0.89534(13) 0.50963(8) 0.0951(7) Uani 1 1 d . . . H76A H 0.8665 0.8779 0.4751 0.114 Uiso 1 1 calc R . . C76 C 0.69673(11) 0.43634(9) 0.01492(6) 0.0622(4) Uani 1 1 d . . . H76B H 0.6556 0.3909 -0.0148 0.075 Uiso 1 1 calc R . . C81 C 1.0850(3) 1.1781(4) 0.83032(12) 0.332(3) Uani 1 1 d D . . C82 C 1.1210(3) 1.1829(4) 0.78088(10) 0.405(4) Uani 1 1 d D . . C83 C 1.0724(2) 1.1296(3) 0.73234(19) 0.277(3) Uani 1 1 d D . . C84 C 0.9741(2) 1.1203(3) 0.74253(14) 0.296(2) Uani 1 1 d D . . O1 O 0.9711(3) 1.1583(3) 0.80063(14) 0.447(3) Uani 1 1 d D . . B3 B 0.54805(14) 0.23217(11) 0.22288(8) 0.0698(6) Uani 1 1 d . . . H3 H 0.6358 0.2701 0.2281 0.084 Uiso 1 1 calc R . . B3' B 0.86446(14) 0.62292(13) 0.33085(8) 0.0735(6) Uani 1 1 d . . . H3' H 0.8533 0.6830 0.3176 0.088 Uiso 1 1 calc R . . B4 B 0.45596(15) 0.28119(13) 0.24136(9) 0.0864(6) Uani 1 1 d . . . H4 H 0.4837 0.3510 0.2585 0.104 Uiso 1 1 calc R . . B4' B 0.99640(15) 0.61814(15) 0.35479(9) 0.0869(7) Uani 1 1 d . . . H4' H 1.0714 0.6750 0.3570 0.104 Uiso 1 1 calc R . . B5 B 0.32634(15) 0.22791(14) 0.19510(11) 0.0998(8) Uani 1 1 d . . . H5 H 0.2707 0.2635 0.1831 0.120 Uiso 1 1 calc R . . B5' B 0.98909(15) 0.54463(15) 0.40760(9) 0.0892(7) Uani 1 1 d . . . H5' H 1.0589 0.5541 0.4436 0.107 Uiso 1 1 calc R . . B6 B 0.33694(14) 0.14542(13) 0.14481(12) 0.0889(8) Uani 1 1 d . . . H6 H 0.2889 0.1278 0.0998 0.107 Uiso 1 1 calc R . . B6' B 0.85298(14) 0.50376(12) 0.41703(9) 0.0768(6) Uani 1 1 d . . . H6' H 0.8343 0.4868 0.4595 0.092 Uiso 1 1 calc R . . B7 B 0.50099(17) 0.12152(13) 0.23263(9) 0.0838(6) Uani 1 1 d . . . H7 H 0.5587 0.0877 0.2446 0.101 Uiso 1 1 calc R . . B7' B 0.77215(15) 0.51881(13) 0.29773(8) 0.0778(6) Uani 1 1 d . . . H7' H 0.7010 0.5108 0.2629 0.093 Uiso 1 1 calc R . . B8 B 0.48842(18) 0.20115(14) 0.28275(10) 0.0966(7) Uani 1 1 d . . . H8 H 0.5365 0.2186 0.3278 0.116 Uiso 1 1 calc R . . B8' B 0.90960(17) 0.55879(15) 0.28714(9) 0.0918(8) Uani 1 1 d . . . H8' H 0.9287 0.5767 0.2450 0.110 Uiso 1 1 calc R . . B9 B 0.35126(18) 0.19759(15) 0.26522(12) 0.1172(8) Uani 1 1 d . . . H9 H 0.3113 0.2129 0.2993 0.141 Uiso 1 1 calc R . . B9' B 0.98591(18) 0.50787(17) 0.33366(10) 0.1022(8) Uani 1 1 d . . . H9' H 1.0538 0.4922 0.3214 0.123 Uiso 1 1 calc R . . B10 B 0.27777(16) 0.11466(15) 0.20436(12) 0.1149(9) Uani 1 1 d . . . H10 H 0.1899 0.0765 0.1983 0.138 Uiso 1 1 calc R . . B10' B 0.89726(17) 0.43916(15) 0.37277(10) 0.0946(7) Uani 1 1 d . . . H10' H 0.9078 0.3789 0.3860 0.113 Uiso 1 1 calc R . . B11 B 0.37118(15) 0.06743(14) 0.18490(11) 0.0951(7) Uani 1 1 d . . . H11 H 0.3452 -0.0015 0.1660 0.114 Uiso 1 1 calc R . . B11' B 0.76441(16) 0.44488(12) 0.35046(9) 0.0802(6) Uani 1 1 d . . . H11' H 0.6886 0.3894 0.3496 0.096 Uiso 1 1 calc R . . B12 B 0.37704(18) 0.09801(15) 0.25875(11) 0.1134(8) Uani 1 1 d . . . H12 H 0.3531 0.0485 0.2882 0.136 Uiso 1 1 calc R . . B12' B 0.84866(16) 0.44848(14) 0.29870(9) 0.0933(7) Uani 1 1 d . . . H12' H 0.8278 0.3943 0.2635 0.112 Uiso 1 1 calc R . . H1 H 0.7450(8) 0.2643(6) 0.1465(2) 0.052(3) Uiso 1 1 d D . . H1' H 0.7130(6) 0.7525(5) 0.3602(2) 0.067(4) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1' 0.05076(5) 0.05818(6) 0.04807(5) 0.01033(4) 0.01012(4) 0.01774(4) Ru1 0.04408(4) 0.04959(5) 0.05824(5) 0.00691(4) 0.01007(4) 0.01919(4) P1 0.05032(14) 0.05364(17) 0.06598(18) 0.01113(14) 0.01479(14) 0.02405(12) P1' 0.05086(15) 0.05680(17) 0.04758(15) 0.00934(13) 0.01129(12) 0.01976(12) P2 0.04947(14) 0.05422(17) 0.05399(16) 0.00952(13) 0.01137(13) 0.02172(12) P2' 0.06193(18) 0.0673(2) 0.0634(2) -0.00182(16) 0.00987(16) 0.02091(15) C1' 0.0529(6) 0.0855(9) 0.0649(8) 0.0133(7) 0.0061(6) 0.0295(6) C1 0.0540(6) 0.0552(7) 0.1080(10) 0.0173(6) 0.0353(6) 0.0276(5) C2' 0.0607(7) 0.0696(8) 0.0629(7) 0.0113(6) 0.0005(6) 0.0288(5) C2 0.0516(6) 0.0562(7) 0.0965(9) 0.0140(6) 0.0278(6) 0.0228(5) C11' 0.0568(7) 0.0789(9) 0.0688(8) 0.0139(7) 0.0038(6) 0.0233(6) C11 0.0537(6) 0.0589(7) 0.0857(9) 0.0134(6) 0.0185(6) 0.0283(5) C12' 0.0670(8) 0.1236(13) 0.0733(10) 0.0058(9) -0.0085(8) 0.0361(8) C12 0.0773(8) 0.0560(8) 0.0895(9) 0.0148(7) 0.0324(7) 0.0234(6) C13' 0.0592(8) 0.1045(13) 0.1026(12) 0.0040(10) 0.0140(8) 0.0155(8) C13 0.0783(8) 0.0914(9) 0.1205(12) 0.0328(8) 0.0225(8) 0.0541(6) C14' 0.0560(7) 0.0750(8) 0.0553(7) 0.0173(6) 0.0023(6) 0.0220(6) C14 0.0396(5) 0.0550(7) 0.0780(8) 0.0079(6) 0.0092(5) 0.0189(4) C15' 0.0573(6) 0.0639(7) 0.0630(7) 0.0148(6) 0.0083(6) 0.0259(5) C15 0.0441(6) 0.0495(7) 0.0812(8) 0.0062(6) 0.0129(6) 0.0146(5) C16' 0.0566(7) 0.0713(8) 0.0733(8) 0.0242(6) 0.0081(6) 0.0220(6) C16 0.0470(6) 0.0520(7) 0.0927(10) -0.0014(7) 0.0090(7) 0.0142(5) C17' 0.0668(7) 0.0827(8) 0.0697(7) 0.0351(6) 0.0229(6) 0.0302(6) C17 0.0540(7) 0.0700(8) 0.0766(9) -0.0066(7) 0.0011(7) 0.0214(6) C18' 0.0694(7) 0.0836(9) 0.0500(7) 0.0171(6) 0.0099(6) 0.0282(6) C18 0.0530(6) 0.0668(8) 0.0706(8) 0.0051(6) -0.0054(6) 0.0243(5) C21' 0.0579(6) 0.0571(7) 0.0525(6) 0.0108(5) 0.0139(5) 0.0237(5) C21 0.0574(6) 0.0596(7) 0.0680(7) 0.0140(6) 0.0133(6) 0.0259(5) C22' 0.0586(6) 0.0769(8) 0.0568(7) 0.0128(6) 0.0135(6) 0.0279(5) C22 0.0933(8) 0.0764(8) 0.0679(8) 0.0120(7) 0.0109(7) 0.0473(6) C23' 0.0724(7) 0.0917(9) 0.0655(7) 0.0104(7) 0.0266(6) 0.0379(6) C23 0.1312(12) 0.0984(10) 0.0717(10) -0.0004(8) 0.0007(9) 0.0629(8) C24' 0.0816(8) 0.0732(8) 0.0537(7) 0.0065(6) 0.0187(6) 0.0313(6) C24 0.1002(11) 0.0805(10) 0.0819(10) 0.0119(8) -0.0114(9) 0.0307(8) C25' 0.0676(8) 0.0832(9) 0.0528(7) 0.0072(7) 0.0063(6) 0.0208(7) C25 0.0755(8) 0.0985(10) 0.0953(11) 0.0228(9) 0.0004(8) 0.0398(7) C26' 0.0597(7) 0.0882(9) 0.0525(7) 0.0092(6) 0.0096(6) 0.0277(6) C26 0.0744(7) 0.0799(8) 0.0812(9) 0.0133(7) 0.0074(7) 0.0428(6) C31' 0.0562(6) 0.0583(7) 0.0485(6) 0.0089(5) 0.0138(5) 0.0211(5) C31 0.0604(6) 0.0668(7) 0.0758(8) 0.0167(6) 0.0234(6) 0.0344(5) C32' 0.0644(7) 0.0686(8) 0.0701(8) 0.0159(6) 0.0171(6) 0.0287(5) C32 0.0628(7) 0.0807(10) 0.1007(11) 0.0122(8) 0.0225(8) 0.0285(6) C33' 0.0708(7) 0.0864(8) 0.0841(9) 0.0223(7) 0.0218(7) 0.0439(6) C33 0.0673(8) 0.1148(13) 0.1325(14) 0.0174(11) 0.0425(8) 0.0416(8) C34' 0.0897(8) 0.0832(9) 0.0832(9) 0.0204(7) 0.0237(7) 0.0478(6) C34 0.1094(10) 0.1332(13) 0.1211(12) 0.0321(11) 0.0630(9) 0.0671(9) C35' 0.0910(9) 0.0615(8) 0.0817(9) 0.0221(7) 0.0252(8) 0.0273(7) C35 0.1165(11) 0.1464(14) 0.0831(10) 0.0135(10) 0.0348(9) 0.0745(9) C36' 0.0661(7) 0.0618(8) 0.0655(7) 0.0160(6) 0.0198(6) 0.0223(6) C36 0.0786(8) 0.1077(10) 0.0794(9) 0.0181(8) 0.0223(7) 0.0486(7) C41' 0.0521(6) 0.0584(7) 0.0525(6) 0.0102(5) 0.0079(5) 0.0206(5) C41 0.0555(6) 0.0591(7) 0.0770(8) 0.0145(6) 0.0115(6) 0.0280(5) C42' 0.0680(7) 0.0604(8) 0.0612(7) 0.0101(6) 0.0120(6) 0.0222(6) C42 0.0994(10) 0.0776(10) 0.1131(11) 0.0349(8) 0.0502(8) 0.0369(7) C43' 0.0858(10) 0.0612(9) 0.0817(10) 0.0123(7) 0.0048(8) 0.0166(7) C43 0.0976(12) 0.0979(12) 0.1373(13) 0.0565(10) 0.0466(10) 0.0277(9) C44' 0.0771(10) 0.0720(10) 0.0905(10) 0.0286(8) 0.0164(8) 0.0096(8) C44 0.0961(12) 0.0633(10) 0.1462(16) 0.0367(10) 0.0036(12) 0.0162(8) C45' 0.0694(8) 0.0805(10) 0.0734(8) 0.0263(7) 0.0216(7) 0.0211(7) C45 0.1025(11) 0.0589(9) 0.1271(15) 0.0016(9) -0.0017(11) 0.0323(7) C46' 0.0631(7) 0.0630(8) 0.0623(7) 0.0142(6) 0.0157(6) 0.0228(5) C46 0.0755(8) 0.0600(8) 0.0971(11) 0.0051(8) 0.0102(8) 0.0271(6) C51' 0.1005(11) 0.0609(9) 0.0852(10) 0.0020(8) -0.0147(9) 0.0252(7) C51 0.0505(6) 0.0533(7) 0.0647(7) 0.0147(5) 0.0143(5) 0.0179(5) C52' 0.0780(11) 0.0791(11) 0.1383(15) 0.0382(10) -0.0002(11) 0.0114(8) C52 0.0554(7) 0.0685(8) 0.0706(8) 0.0163(6) 0.0089(6) 0.0217(6) C53' 0.1251(17) 0.0895(14) 0.181(2) 0.0631(12) -0.0109(16) 0.0038(12) C53 0.0650(8) 0.0826(10) 0.0738(9) 0.0157(7) -0.0025(7) 0.0185(7) C54' 0.234(3) 0.0748(15) 0.173(2) 0.0437(13) -0.039(2) 0.0214(16) C54 0.0504(7) 0.0777(9) 0.0990(11) 0.0196(8) 0.0034(7) 0.0186(6) C55 0.0530(7) 0.0874(9) 0.1092(11) 0.0318(8) 0.0259(7) 0.0297(6) C55' 0.337(3) 0.0990(15) 0.160(2) -0.0008(15) -0.025(2) 0.1149(15) C56' 0.258(2) 0.0979(11) 0.1053(15) -0.0092(10) -0.0165(16) 0.1034(11) C56 0.0540(6) 0.0820(9) 0.0761(8) 0.0218(7) 0.0189(6) 0.0295(6) C61' 0.0784(9) 0.1179(12) 0.0913(10) -0.0426(9) 0.0140(8) 0.0322(8) C61 0.0583(6) 0.0651(7) 0.0573(7) 0.0108(5) 0.0139(5) 0.0303(5) C62' 0.0918(10) 0.2418(19) 0.1039(12) -0.0757(12) -0.0012(10) 0.0792(11) C62 0.0914(9) 0.0644(8) 0.0655(8) 0.0073(6) 0.0185(7) 0.0296(7) C63' 0.0975(14) 0.432(4) 0.1026(15) -0.0942(19) 0.0042(12) 0.0878(19) C63 0.1288(13) 0.0893(11) 0.0616(9) -0.0062(8) 0.0135(9) 0.0432(9) C64' 0.0947(15) 0.305(3) 0.1537(17) -0.1334(16) 0.0062(13) 0.0433(17) C64 0.1229(11) 0.1198(11) 0.0579(8) 0.0159(8) 0.0268(8) 0.0656(8) C65' 0.1463(17) 0.172(2) 0.1360(15) -0.0515(15) 0.0801(12) -0.0256(17) C65 0.0906(8) 0.0938(10) 0.0679(8) 0.0271(7) 0.0306(7) 0.0457(7) C66' 0.1110(12) 0.1091(15) 0.1270(13) -0.0153(11) 0.0671(9) 0.0085(11) C66 0.0689(7) 0.0722(8) 0.0664(7) 0.0155(6) 0.0206(6) 0.0296(6) C71' 0.0744(8) 0.0635(9) 0.0600(7) 0.0045(6) 0.0137(6) 0.0153(6) C71 0.0561(6) 0.0572(7) 0.0586(6) 0.0137(5) 0.0195(5) 0.0243(5) C72' 0.0911(11) 0.1331(16) 0.0728(10) -0.0061(10) 0.0178(9) 0.0273(11) C72 0.0690(7) 0.0657(8) 0.0748(8) 0.0033(7) 0.0110(7) 0.0289(6) C73' 0.1265(16) 0.190(2) 0.0591(10) -0.0145(12) 0.0097(11) 0.0321(16) C73 0.0880(9) 0.0667(9) 0.0984(11) -0.0090(8) 0.0150(9) 0.0318(7) C74' 0.1067(14) 0.1190(16) 0.0724(11) -0.0042(11) -0.0090(10) 0.0122(12) C74 0.0978(8) 0.0690(8) 0.0892(9) 0.0187(7) 0.0348(7) 0.0482(6) C75' 0.0786(11) 0.1178(16) 0.0892(12) -0.0057(11) 0.0029(10) 0.0088(11) C75 0.0862(8) 0.0858(8) 0.0730(8) 0.0275(6) 0.0268(7) 0.0490(6) C76' 0.0718(10) 0.1173(14) 0.0733(10) -0.0145(10) 0.0096(8) 0.0125(9) C76 0.0657(7) 0.0662(7) 0.0624(7) 0.0148(6) 0.0136(6) 0.0320(5) C81 0.366(5) 0.407(6) 0.169(3) 0.042(3) -0.091(3) 0.147(4) C82 0.185(4) 0.645(10) 0.183(3) 0.157(4) -0.030(3) -0.087(5) C83 0.276(5) 0.241(4) 0.299(5) -0.024(4) 0.070(4) 0.078(4) C84 0.213(3) 0.435(5) 0.204(3) -0.154(3) 0.026(2) 0.114(3) O1 0.274(3) 0.670(7) 0.451(7) -0.022(6) 0.041(4) 0.271(3) B3 0.0754(8) 0.0650(9) 0.0823(10) 0.0181(7) 0.0306(7) 0.0336(6) B3' 0.0660(9) 0.0908(11) 0.0671(9) 0.0241(8) 0.0137(7) 0.0304(7) B4 0.1008(10) 0.0762(10) 0.1116(12) 0.0274(9) 0.0619(8) 0.0463(7) B4' 0.0697(9) 0.1185(14) 0.0833(11) 0.0192(10) 0.0258(8) 0.0415(9) B5 0.0708(8) 0.0815(12) 0.1740(17) 0.0329(12) 0.0708(9) 0.0359(7) B5' 0.0731(9) 0.1249(13) 0.0827(12) 0.0178(10) 0.0061(9) 0.0566(8) B6 0.0530(8) 0.0641(11) 0.1561(17) 0.0207(11) 0.0394(10) 0.0195(7) B6' 0.0773(9) 0.0885(10) 0.0753(10) 0.0216(8) 0.0074(8) 0.0456(7) B7 0.1056(11) 0.0682(10) 0.1011(11) 0.0321(8) 0.0525(9) 0.0421(8) B7' 0.0862(10) 0.0866(10) 0.0682(10) 0.0066(8) 0.0052(8) 0.0469(7) B8 0.1289(12) 0.0782(11) 0.1162(12) 0.0330(9) 0.0712(9) 0.0530(9) B8' 0.0960(11) 0.1236(14) 0.0724(11) 0.0196(10) 0.0219(9) 0.0573(9) B9 0.1352(11) 0.0801(12) 0.1901(16) 0.0521(11) 0.1186(9) 0.0584(8) B9' 0.0929(10) 0.1472(15) 0.0899(13) 0.0127(12) 0.0164(10) 0.0745(9) B10 0.0900(10) 0.0713(12) 0.213(2) 0.0331(12) 0.0937(10) 0.0331(8) B10' 0.1020(11) 0.1080(12) 0.0891(13) 0.0139(10) 0.0045(10) 0.0648(8) B11 0.0813(9) 0.0616(11) 0.1608(16) 0.0295(10) 0.0695(9) 0.0242(8) B11' 0.0859(10) 0.0763(10) 0.0829(11) 0.0077(8) 0.0028(9) 0.0426(7) B12 0.1400(12) 0.0743(12) 0.1688(15) 0.0434(11) 0.1069(10) 0.0506(9) B12' 0.1038(11) 0.1159(12) 0.0786(12) 0.0009(10) 0.0078(10) 0.0702(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1' C18' 2.2476(16) . ? Ru1' C15' 2.2556(17) . ? Ru1' C16' 2.2658(16) . ? Ru1' C14' 2.2763(17) . ? Ru1' P2' 2.2825(8) . ? Ru1' C17' 2.2858(17) . ? Ru1' P1' 2.2886(10) . ? Ru1' H1' 1.55(1) . ? Ru1 H1 1.54(1) . ? Ru1 C15 2.2397(15) . ? Ru1 C18 2.2529(16) . ? Ru1 C14 2.2554(15) . ? Ru1 C16 2.2759(16) . ? Ru1 P2 2.2815(9) . ? Ru1 P1 2.2913(7) . ? Ru1 C17 2.2930(17) . ? P1 C31 1.8412(17) . ? P1 C21 1.8482(15) . ? P1 C41 1.8697(15) . ? P1' C31' 1.8403(16) . ? P1' C41' 1.8445(14) . ? P1' C21' 1.8458(14) . ? P2 C61 1.8431(14) . ? P2 C51 1.8443(14) . ? P2 C71 1.8603(16) . ? P2' C51' 1.8261(19) . ? P2' C71' 1.8510(16) . ? P2' C61' 1.859(2) . ? C1' C11' 1.569(2) . ? C1' C2' 1.6739(19) . ? C1' B4' 1.696(3) . ? C1' B5' 1.709(3) . ? C1' B6' 1.730(2) . ? C1' B3' 1.735(2) . ? C1 C11 1.571(2) . ? C1 C2 1.671(2) . ? C1 B4 1.697(3) . ? C1 B3 1.729(2) . ? C1 B5 1.731(3) . ? C1 B6 1.751(2) . ? C2' C15' 1.482(2) . ? C2' B7' 1.692(2) . ? C2' B11' 1.698(3) . ? C2' B3' 1.723(2) . ? C2' B6' 1.736(3) . ? C2 C15 1.490(2) . ? C2 B7 1.687(3) . ? C2 B11 1.701(3) . ? C2 B3 1.723(2) . ? C2 B6 1.739(2) . ? C11' C13' 1.533(2) . ? C11' C14' 1.539(2) . ? C11' C12' 1.548(2) . ? C11 C14 1.516(2) . ? C11 C12 1.5373(19) . ? C11 C13 1.544(2) . ? C14' C15' 1.4221(18) . ? C14' C18' 1.420(2) . ? C14 C18 1.431(2) . ? C14 C15 1.442(2) . ? C15' C16' 1.436(2) . ? C15 C16 1.425(2) . ? C16' C17' 1.392(2) . ? C16 C17 1.422(2) . ? C17' C18' 1.4431(19) . ? C17 C18 1.422(2) . ? C21' C22' 1.372(2) . ? C21' C26' 1.4056(18) . ? C21 C22 1.369(2) . ? C21 C26 1.400(2) . ? C22' C23' 1.395(2) . ? C22 C23 1.386(2) . ? C23' C24' 1.371(2) . ? C23 C24 1.362(3) . ? C24' C25' 1.371(2) . ? C24 C25 1.360(3) . ? C25' C26' 1.385(2) . ? C25 C26 1.385(2) . ? C31' C32' 1.387(2) . ? C31' C36' 1.392(2) . ? C31 C36 1.389(2) . ? C31 C32 1.3956(19) . ? C32' C33' 1.395(2) . ? C32 C33 1.394(3) . ? C33' C34' 1.356(2) . ? C33 C34 1.350(3) . ? C34' C35' 1.370(2) . ? C34 C35 1.389(3) . ? C35' C36' 1.378(3) . ? C35 C36 1.386(3) . ? C41' C42' 1.3834(19) . ? C41' C46' 1.400(2) . ? C41 C46 1.376(2) . ? C41 C42 1.385(2) . ? C42' C43' 1.388(2) . ? C42 C43 1.384(3) . ? C43' C44' 1.378(3) . ? C43 C44 1.354(3) . ? C44' C45' 1.380(2) . ? C44 C45 1.347(3) . ? C45' C46' 1.390(2) . ? C45 C46 1.394(2) . ? C51' C52' 1.378(3) . ? C51' C56' 1.403(3) . ? C51 C52 1.386(2) . ? C51 C56 1.399(2) . ? C52' C53' 1.412(3) . ? C52 C53 1.389(2) . ? C53' C54' 1.364(4) . ? C53 C54 1.383(3) . ? C54' C55' 1.374(5) . ? C54 C55 1.370(2) . ? C55 C56 1.393(2) . ? C55' C56' 1.371(4) . ? C61' C62' 1.375(3) . ? C61' C66' 1.409(3) . ? C61 C62 1.3853(19) . ? C61 C66 1.410(2) . ? C62' C63' 1.446(3) . ? C62 C63 1.393(2) . ? C63' C64' 1.318(5) . ? C63 C64 1.388(3) . ? C64' C65' 1.399(5) . ? C64 C65 1.357(2) . ? C65' C66' 1.413(3) . ? C65 C66 1.384(2) . ? C71' C72' 1.364(3) . ? C71' C76' 1.379(3) . ? C71 C72 1.3859(19) . ? C71 C76 1.397(2) . ? C72' C73' 1.407(3) . ? C72 C73 1.393(3) . ? C73' C74' 1.357(4) . ? C73 C74 1.369(2) . ? C74' C75' 1.360(3) . ? C74 C75 1.369(2) . ? C75' C76' 1.395(2) . ? C75 C76 1.374(2) . ? C81 C82 1.332(4) . ? C81 O1 1.468(5) . ? C82 C83 1.309(5) . ? C82 C84 1.892(5) . ? C83 C84 1.332(4) . ? C84 O1 1.480(5) . ? B3 B7 1.749(3) . ? B3 B8 1.756(3) . ? B3 B4 1.777(3) . ? B3' B8' 1.744(3) . ? B3' B7' 1.759(3) . ? B3' B4' 1.777(3) . ? B4 B5 1.764(3) . ? B4 B9 1.791(3) . ? B4 B8 1.802(3) . ? B4' B5' 1.775(3) . ? B4' B8' 1.789(3) . ? B4' B9' 1.796(4) . ? B5 B9 1.760(4) . ? B5 B10 1.786(3) . ? B5 B6 1.801(4) . ? B5' B6' 1.765(3) . ? B5' B10' 1.784(3) . ? B5' B9' 1.794(3) . ? B6 B10 1.746(4) . ? B6 B11 1.767(4) . ? B6' B10' 1.750(3) . ? B6' B11' 1.776(3) . ? B7 B8 1.776(3) . ? B7 B11 1.782(3) . ? B7 B12 1.791(3) . ? B7' B11' 1.778(3) . ? B7' B12' 1.779(3) . ? B7' B8' 1.791(3) . ? B8 B9 1.779(3) . ? B8 B12 1.803(3) . ? B8' B12' 1.772(3) . ? B8' B9' 1.795(4) . ? B9 B12 1.782(4) . ? B9 B10 1.791(3) . ? B9' B12' 1.765(3) . ? B9' B10' 1.765(3) . ? B10 B12 1.773(4) . ? B10 B11 1.781(4) . ? B10' B12' 1.782(3) . ? B10' B11' 1.790(3) . ? B11 B12 1.759(4) . ? B11' B12' 1.788(3) . ? 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 C18' Ru1' C15' 61.22(6) . . ? C18' Ru1' C16' 61.24(6) . . ? C15' Ru1' C16' 37.03(5) . . ? C18' Ru1' C14' 36.58(6) . . ? C15' Ru1' C14' 36.57(5) . . ? C16' Ru1' C14' 61.28(6) . . ? C18' Ru1' P2' 92.31(5) . . ? C15' Ru1' P2' 151.84(4) . . ? C16' Ru1' P2' 139.38(4) . . ? C14' Ru1' P2' 115.90(5) . . ? C18' Ru1' C17' 37.11(5) . . ? C15' Ru1' C17' 60.53(6) . . ? C16' Ru1' C17' 35.60(6) . . ? C14' Ru1' C17' 60.89(6) . . ? P2' Ru1' C17' 104.88(5) . . ? C18' Ru1' P1' 146.79(4) . . ? C15' Ru1' P1' 110.90(4) . . ? C16' Ru1' P1' 92.62(5) . . ? C14' Ru1' P1' 147.45(4) . . ? P2' Ru1' P1' 96.52(4) . . ? C17' Ru1' P1' 109.80(4) . . ? C15 Ru1 C18 61.86(6) . . ? C15 Ru1 C14 37.42(5) . . ? C18 Ru1 C14 37.02(6) . . ? C15 Ru1 C16 36.77(6) . . ? C18 Ru1 C16 61.14(6) . . ? C14 Ru1 C16 61.62(6) . . ? C15 Ru1 P2 150.24(4) . . ? C18 Ru1 P2 94.86(5) . . ? C14 Ru1 P2 112.88(4) . . ? C16 Ru1 P2 147.87(4) . . ? C15 Ru1 P1 113.56(4) . . ? C18 Ru1 P1 148.80(4) . . ? C14 Ru1 P1 150.86(4) . . ? C16 Ru1 P1 96.09(5) . . ? P2 Ru1 P1 95.97(2) . . ? C15 Ru1 C17 61.13(6) . . ? C18 Ru1 C17 36.44(6) . . ? C14 Ru1 C17 61.22(6) . . ? C16 Ru1 C17 36.28(6) . . ? P2 Ru1 C17 111.84(5) . . ? P1 Ru1 C17 112.71(5) . . ? C31 P1 C21 104.56(7) . . ? C31 P1 C41 100.87(7) . . ? C21 P1 C41 95.73(7) . . ? C31 P1 Ru1 116.96(5) . . ? C21 P1 Ru1 120.58(6) . . ? C41 P1 Ru1 114.53(5) . . ? C31' P1' C41' 102.09(6) . . ? C31' P1' C21' 96.14(7) . . ? C41' P1' C21' 102.67(7) . . ? C31' P1' Ru1' 124.17(4) . . ? C41' P1' Ru1' 109.93(5) . . ? C21' P1' Ru1' 118.72(5) . . ? C61 P2 C51 103.65(7) . . ? C61 P2 C71 96.70(7) . . ? C51 P2 C71 101.23(7) . . ? C61 P2 Ru1 119.76(5) . . ? C51 P2 Ru1 118.39(5) . . ? C71 P2 Ru1 113.56(5) . . ? C51' P2' C71' 94.35(8) . . ? C51' P2' C61' 107.95(10) . . ? C71' P2' C61' 100.85(8) . . ? C51' P2' Ru1' 123.10(7) . . ? C71' P2' Ru1' 116.07(7) . . ? C61' P2' Ru1' 111.37(7) . . ? C11' C1' C2' 108.73(12) . . ? C11' C1' B4' 128.54(13) . . ? C2' C1' B4' 110.71(11) . . ? C11' C1' B5' 128.28(12) . . ? C2' C1' B5' 110.82(12) . . ? B4' C1' B5' 62.85(13) . . ? C11' C1' B6' 113.98(13) . . ? C2' C1' B6' 61.30(10) . . ? B4' C1' B6' 113.38(15) . . ? B5' C1' B6' 61.78(11) . . ? C11' C1' B3' 114.05(14) . . ? C2' C1' B3' 60.67(9) . . ? B4' C1' B3' 62.36(11) . . ? B5' C1' B3' 113.84(14) . . ? B6' C1' B3' 112.88(12) . . ? C11 C1 C2 109.06(13) . . ? C11 C1 B4 128.54(12) . . ? C2 C1 B4 110.93(14) . . ? C11 C1 B3 114.60(11) . . ? C2 C1 B3 60.86(10) . . ? B4 C1 B3 62.49(12) . . ? C11 C1 B5 128.55(14) . . ? C2 C1 B5 110.44(12) . . ? B4 C1 B5 61.91(12) . . ? B3 C1 B5 112.87(14) . . ? C11 C1 B6 113.61(14) . . ? C2 C1 B6 61.04(10) . . ? B4 C1 B6 113.48(14) . . ? B3 C1 B6 112.87(13) . . ? B5 C1 B6 62.27(12) . . ? C15' C2' C1' 102.50(11) . . ? C15' C2' B7' 135.48(13) . . ? C1' C2' B7' 111.37(12) . . ? C15' C2' B11' 128.88(13) . . ? C1' C2' B11' 111.24(13) . . ? B7' C2' B11' 63.27(12) . . ? C15' C2' B3' 115.59(13) . . ? C1' C2' B3' 61.43(9) . . ? B7' C2' B3' 61.99(10) . . ? B11' C2' B3' 114.02(14) . . ? C15' C2' B6' 107.12(13) . . ? C1' C2' B6' 60.94(9) . . ? B7' C2' B6' 114.19(14) . . ? B11' C2' B6' 62.27(11) . . ? B3' C2' B6' 113.21(12) . . ? C15 C2 C1 102.48(12) . . ? C15 C2 B7 135.74(14) . . ? C1 C2 B7 110.94(13) . . ? C15 C2 B11 128.86(13) . . ? C1 C2 B11 111.31(13) . . ? B7 C2 B11 63.45(12) . . ? C15 C2 B3 115.60(11) . . ? C1 C2 B3 61.23(10) . . ? B7 C2 B3 61.72(11) . . ? B11 C2 B3 114.06(14) . . ? C15 C2 B6 106.91(14) . . ? C1 C2 B6 61.73(10) . . ? B7 C2 B6 114.08(15) . . ? B11 C2 B6 61.81(12) . . ? B3 C2 B6 113.76(14) . . ? C13' C11' C14' 116.48(15) . . ? C13' C11' C12' 108.17(13) . . ? C14' C11' C12' 109.26(13) . . ? C13' C11' C1' 110.57(14) . . ? C14' C11' C1' 100.99(11) . . ? C12' C11' C1' 111.27(15) . . ? C14 C11 C12 115.72(12) . . ? C14 C11 C13 109.88(13) . . ? C12 C11 C13 107.49(13) . . ? C14 C11 C1 101.06(12) . . ? C12 C11 C1 111.37(12) . . ? C13 C11 C1 111.30(12) . . ? C15' C14' C18' 107.56(12) . . ? C15' C14' C11' 115.27(14) . . ? C18' C14' C11' 134.56(12) . . ? C15' C14' Ru1' 70.92(9) . . ? C18' C14' Ru1' 70.61(9) . . ? C11' C14' Ru1' 137.28(11) . . ? C18 C14 C15 106.97(13) . . ? C18 C14 C11 135.13(14) . . ? C15 C14 C11 116.00(13) . . ? C18 C14 Ru1 71.40(9) . . ? C15 C14 Ru1 70.70(8) . . ? C11 C14 Ru1 134.24(8) . . ? C14' C15' C16' 108.18(13) . . ? C14' C15' C2' 111.99(12) . . ? C16' C15' C2' 134.50(12) . . ? C14' C15' Ru1' 72.51(10) . . ? C16' C15' Ru1' 71.87(10) . . ? C2' C15' Ru1' 140.69(11) . . ? C16 C15 C14 108.13(13) . . ? C16 C15 C2 136.43(13) . . ? C14 C15 C2 110.91(13) . . ? C16 C15 Ru1 72.99(9) . . ? C14 C15 Ru1 71.88(8) . . ? C2 C15 Ru1 137.89(9) . . ? C17' C16' C15' 108.08(12) . . ? C17' C16' Ru1' 72.98(9) . . ? C15' C16' Ru1' 71.10(9) . . ? C15 C16 C17 108.13(14) . . ? C15 C16 Ru1 70.23(7) . . ? C17 C16 Ru1 72.52(8) . . ? C16' C17' C18' 108.38(14) . . ? C16' C17' Ru1' 71.41(9) . . ? C18' C17' Ru1' 70.01(9) . . ? C18 C17 C16 108.17(14) . . ? C18 C17 Ru1 70.25(8) . . ? C16 C17 Ru1 71.21(8) . . ? C14' C18' C17' 107.67(12) . . ? C14' C18' Ru1' 72.81(8) . . ? C17' C18' Ru1' 72.88(9) . . ? C17 C18 C14 108.55(14) . . ? C17 C18 Ru1 73.32(9) . . ? C14 C18 Ru1 71.58(8) . . ? C22' C21' C26' 118.27(13) . . ? C22' C21' P1' 120.82(9) . . ? C26' C21' P1' 120.91(11) . . ? C22 C21 C26 117.52(14) . . ? C22 C21 P1 121.39(12) . . ? C26 C21 P1 120.86(12) . . ? C21' C22' C23' 120.95(12) . . ? C21 C22 C23 121.59(17) . . ? C24' C23' C22' 119.99(15) . . ? C24 C23 C22 120.16(18) . . ? C25' C24' C23' 120.14(14) . . ? C23 C24 C25 119.67(17) . . ? C24' C25' C26' 120.20(13) . . ? C24 C25 C26 120.78(19) . . ? C25' C26' C21' 120.44(15) . . ? C25 C26 C21 120.26(16) . . ? C32' C31' C36' 118.13(15) . . ? C32' C31' P1' 124.81(11) . . ? C36' C31' P1' 117.01(11) . . ? C36 C31 C32 117.98(16) . . ? C36 C31 P1 117.71(11) . . ? C32 C31 P1 124.28(12) . . ? C31' C32' C33' 119.62(14) . . ? C33 C32 C31 119.73(15) . . ? C34' C33' C32' 120.49(15) . . ? C34 C33 C32 121.50(16) . . ? C33' C34' C35' 121.20(18) . . ? C33 C34 C35 120.0(2) . . ? C34' C35' C36' 118.66(15) . . ? C36 C35 C34 119.16(17) . . ? C35' C36' C31' 121.82(15) . . ? C35 C36 C31 121.63(15) . . ? C42' C41' C46' 117.51(12) . . ? C42' C41' P1' 124.32(11) . . ? C46' C41' P1' 117.98(10) . . ? C46 C41 C42 116.94(14) . . ? C46 C41 P1 126.08(12) . . ? C42 C41 P1 116.95(13) . . ? C41' C42' C43' 121.40(15) . . ? C43 C42 C41 121.99(19) . . ? C44' C43' C42' 119.96(15) . . ? C44 C43 C42 119.9(2) . . ? C45' C44' C43' 120.34(15) . . ? C45 C44 C43 119.36(18) . . ? C44' C45' C46' 119.20(16) . . ? C44 C45 C46 121.6(2) . . ? C45' C46' C41' 121.59(13) . . ? C41 C46 C45 120.18(18) . . ? C52' C51' C56' 118.29(19) . . ? C52' C51' P2' 119.77(17) . . ? C56' C51' P2' 121.67(17) . . ? C52 C51 C56 117.58(12) . . ? C52 C51 P2 118.93(11) . . ? C56 C51 P2 123.44(10) . . ? C51' C52' C53' 121.2(2) . . ? C51 C52 C53 122.09(15) . . ? C54' C53' C52' 119.1(3) . . ? C54 C53 C52 119.49(15) . . ? C53' C54' C55' 119.8(3) . . ? C55 C54 C53 119.44(14) . . ? C54 C55 C56 121.24(16) . . ? C54' C55' C56' 121.7(3) . . ? C55' C56' C51' 119.6(3) . . ? C55 C56 C51 120.14(14) . . ? C62' C61' C66' 119.92(19) . . ? C62' C61' P2' 122.62(16) . . ? C66' C61' P2' 117.02(17) . . ? C62 C61 C66 118.10(13) . . ? C62 C61 P2 120.30(11) . . ? C66 C61 P2 121.53(10) . . ? C61' C62' C63' 118.7(3) . . ? C61 C62 C63 120.69(15) . . ? C64' C63' C62' 117.9(3) . . ? C64 C63 C62 119.97(15) . . ? C63' C64' C65' 127.7(3) . . ? C65 C64 C63 119.97(16) . . ? C64' C65' C66' 113.1(3) . . ? C64 C65 C66 120.86(15) . . ? C61' C66' C65' 122.6(2) . . ? C65 C66 C61 120.38(13) . . ? C72' C71' C76' 117.40(15) . . ? C72' C71' P2' 125.82(14) . . ? C76' C71' P2' 116.70(13) . . ? C72 C71 C76 117.84(14) . . ? C72 C71 P2 122.55(11) . . ? C76 C71 P2 119.60(10) . . ? C71' C72' C73' 121.0(2) . . ? C71 C72 C73 120.08(15) . . ? C74' C73' C72' 119.9(2) . . ? C74 C73 C72 121.17(15) . . ? C73' C74' C75' 120.62(18) . . ? C73 C74 C75 118.96(17) . . ? C74' C75' C76' 118.8(2) . . ? C74 C75 C76 120.87(15) . . ? C71' C76' C75' 122.31(18) . . ? C75 C76 C71 121.05(12) . . ? C82 C81 O1 93.5(3) . . ? C83 C82 C81 125.6(4) . . ? C83 C82 C84 44.7(2) . . ? C81 C82 C84 86.7(3) . . ? C82 C83 C84 91.5(4) . . ? C83 C84 O1 116.7(3) . . ? C83 C84 C82 43.8(2) . . ? O1 C84 C82 73.4(2) . . ? C81 O1 C84 99.5(3) . . ? C2 B3 C1 57.91(9) . . ? C2 B3 B7 58.14(10) . . ? C1 B3 B7 105.38(12) . . ? C2 B3 B8 105.21(12) . . ? C1 B3 B8 105.56(14) . . ? B7 B3 B8 60.86(12) . . ? C2 B3 B4 104.88(12) . . ? C1 B3 B4 57.87(11) . . ? B7 B3 B4 109.53(14) . . ? B8 B3 B4 61.34(13) . . ? C2' B3' C1' 57.89(9) . . ? C2' B3' B8' 105.66(15) . . ? C1' B3' B8' 105.50(15) . . ? C2' B3' B7' 58.15(10) . . ? C1' B3' B7' 105.43(14) . . ? B8' B3' B7' 61.47(12) . . ? C2' B3' B4' 104.77(14) . . ? C1' B3' B4' 57.73(11) . . ? B8' B3' B4' 61.07(12) . . ? B7' B3' B4' 109.67(16) . . ? C1 B4 B5 60.00(12) . . ? C1 B4 B3 59.64(11) . . ? B5 B4 B3 109.03(15) . . ? C1 B4 B9 104.96(13) . . ? B5 B4 B9 59.34(13) . . ? B3 B4 B9 106.46(15) . . ? C1 B4 B8 104.91(15) . . ? B5 B4 B8 107.49(15) . . ? B3 B4 B8 58.76(13) . . ? B9 B4 B8 59.36(13) . . ? C1' B4' B5' 58.93(12) . . ? C1' B4' B3' 59.91(11) . . ? B5' B4' B3' 108.68(14) . . ? C1' B4' B8' 105.24(13) . . ? B5' B4' B8' 108.64(15) . . ? B3' B4' B8' 58.57(12) . . ? C1' B4' B9' 105.12(15) . . ? B5' B4' B9' 60.32(14) . . ? B3' B4' B9' 106.87(14) . . ? B8' B4' B9' 60.07(13) . . ? C1 B5 B4 58.08(11) . . ? C1 B5 B9 104.85(15) . . ? B4 B5 B9 61.09(13) . . ? C1 B5 B10 104.52(16) . . ? B4 B5 B10 109.34(17) . . ? B9 B5 B10 60.68(14) . . ? C1 B5 B6 59.39(11) . . ? B4 B5 B6 107.97(15) . . ? B9 B5 B6 107.01(18) . . ? B10 B5 B6 58.24(14) . . ? C1' B5' B6' 59.70(11) . . ? C1' B5' B4' 58.22(12) . . ? B6' B5' B4' 107.93(15) . . ? C1' B5' B10' 104.76(13) . . ? B6' B5' B10' 59.09(12) . . ? B4' B5' B10' 107.48(14) . . ? C1' B5' B9' 104.66(15) . . ? B6' B5' B9' 106.74(13) . . ? B4' B5' B9' 60.42(14) . . ? B10' B5' B9' 59.12(13) . . ? C2 B6 B10 105.18(16) . . ? C2 B6 C1 57.22(9) . . ? B10 B6 C1 105.46(16) . . ? C2 B6 B11 58.02(11) . . ? B10 B6 B11 60.94(15) . . ? C1 B6 B11 104.64(13) . . ? C2 B6 B5 104.28(13) . . ? B10 B6 B5 60.48(14) . . ? C1 B6 B5 58.34(11) . . ? B11 B6 B5 108.44(18) . . ? C1' B6' C2' 57.76(9) . . ? C1' B6' B10' 105.30(14) . . ? C2' B6' B10' 104.86(14) . . ? C1' B6' B5' 58.52(11) . . ? C2' B6' B5' 105.37(14) . . ? B10' B6' B5' 60.97(12) . . ? C1' B6' B11' 105.08(13) . . ? C2' B6' B11' 57.82(10) . . ? B10' B6' B11' 60.99(12) . . ? B5' B6' B11' 109.75(15) . . ? C2 B7 B3 60.14(11) . . ? C2 B7 B8 105.90(16) . . ? B3 B7 B8 59.76(12) . . ? C2 B7 B11 58.64(11) . . ? B3 B7 B11 108.86(16) . . ? B8 B7 B11 108.21(17) . . ? C2 B7 B12 104.39(15) . . ? B3 B7 B12 108.24(17) . . ? B8 B7 B12 60.72(13) . . ? B11 B7 B12 58.99(13) . . ? C2' B7' B3' 59.86(10) . . ? C2' B7' B11' 58.53(11) . . ? B3' B7' B11' 108.43(13) . . ? C2' B7' B12' 104.66(14) . . ? B3' B7' B12' 106.72(14) . . ? B11' B7' B12' 60.35(13) . . ? C2' B7' B8' 104.96(12) . . ? B3' B7' B8' 58.87(12) . . ? B11' B7' B8' 108.11(15) . . ? B12' B7' B8' 59.51(13) . . ? B3 B8 B7 59.38(12) . . ? B3 B8 B9 107.88(17) . . ? B7 B8 B9 107.74(15) . . ? B3 B8 B4 59.91(13) . . ? B7 B8 B4 107.25(16) . . ? B9 B8 B4 59.99(13) . . ? B3 B8 B12 107.42(15) . . ? B7 B8 B12 60.06(13) . . ? B9 B8 B12 59.66(13) . . ? B4 B8 B12 107.34(15) . . ? B3' B8' B12' 107.67(16) . . ? B3' B8' B7' 59.66(12) . . ? B12' B8' B7' 59.91(13) . . ? B3' B8' B4' 60.35(12) . . ? B12' B8' B4' 107.38(16) . . ? B7' B8' B4' 107.69(15) . . ? B3' B8' B9' 108.35(15) . . ? B12' B8' B9' 59.33(13) . . ? B7' B8' B9' 107.50(16) . . ? B4' B8' B9' 60.15(13) . . ? B5 B9 B8 108.73(17) . . ? B5 B9 B12 108.31(18) . . ? B8 B9 B12 60.83(13) . . ? B5 B9 B4 59.58(12) . . ? B8 B9 B4 60.65(13) . . ? B12 B9 B4 108.78(17) . . ? B5 B9 B10 60.40(14) . . ? B8 B9 B10 108.53(18) . . ? B12 B9 B10 59.51(14) . . ? B4 B9 B10 107.93(18) . . ? B12' B9' B10' 60.64(12) . . ? B12' B9' B4' 107.37(18) . . ? B10' B9' B4' 107.37(18) . . ? B12' B9' B5' 108.35(17) . . ? B10' B9' B5' 60.14(13) . . ? B4' B9' B5' 59.27(13) . . ? B12' B9' B8' 59.69(13) . . ? B10' B9' B8' 108.16(16) . . ? B4' B9' B8' 59.78(13) . . ? B5' B9' B8' 107.57(18) . . ? B6 B10 B12 107.96(16) . . ? B6 B10 B11 60.13(14) . . ? B12 B10 B11 59.31(14) . . ? B6 B10 B5 61.28(14) . . ? B12 B10 B5 107.49(14) . . ? B11 B10 B5 108.44(16) . . ? B6 B10 B9 108.02(15) . . ? B12 B10 B9 59.98(14) . . ? B11 B10 B9 107.13(15) . . ? B5 B10 B9 58.91(13) . . ? B6' B10' B9' 108.70(17) . . ? B6' B10' B12' 108.05(17) . . ? B9' B10' B12' 59.68(12) . . ? B6' B10' B5' 59.94(12) . . ? B9' B10' B5' 60.74(13) . . ? B12' B10' B5' 108.07(16) . . ? B6' B10' B11' 60.21(12) . . ? B9' B10' B11' 108.40(17) . . ? B12' B10' B11' 60.08(13) . . ? B5' B10' B11' 108.32(17) . . ? C2 B11 B12 105.20(14) . . ? C2 B11 B6 60.16(11) . . ? B12 B11 B6 107.64(18) . . ? C2 B11 B10 105.27(15) . . ? B12 B11 B10 60.12(15) . . ? B6 B11 B10 58.93(15) . . ? C2 B11 B7 57.90(10) . . ? B12 B11 B7 60.77(13) . . ? B6 B11 B7 108.21(14) . . ? B10 B11 B7 108.37(16) . . ? C2' B11' B6' 59.91(11) . . ? C2' B11' B7' 58.20(11) . . ? B6' B11' B7' 108.16(13) . . ? C2' B11' B10' 104.77(13) . . ? B6' B11' B10' 58.80(12) . . ? B7' B11' B10' 107.83(15) . . ? C2' B11' B12' 104.02(14) . . ? B6' B11' B12' 106.67(13) . . ? B7' B11' B12' 59.84(13) . . ? B10' B11' B12' 59.76(13) . . ? B11 B12 B10 60.57(15) . . ? B11 B12 B9 108.55(19) . . ? B10 B12 B9 60.51(14) . . ? B11 B12 B7 60.24(13) . . ? B10 B12 B7 108.32(18) . . ? B9 B12 B7 106.95(16) . . ? B11 B12 B8 108.02(17) . . ? B10 B12 B8 108.29(17) . . ? B9 B12 B8 59.51(13) . . ? B7 B12 B8 59.22(12) . . ? B9' B12' B8' 60.98(13) . . ? B9' B12' B7' 109.33(16) . . ? B8' B12' B7' 60.57(13) . . ? B9' B12' B10' 59.68(13) . . ? B8' B12' B10' 108.43(14) . . ? B7' B12' B10' 108.13(16) . . ? B9' B12' B11' 108.47(15) . . ? B8' B12' B11' 108.52(16) . . ? B7' B12' B11' 59.81(13) . . ? B10' B12' B11' 60.16(13) . . ? _diffrn_measured_fraction_theta_max 0.803 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.803 _refine_diff_density_max 0.577 _refine_diff_density_min -0.854 _refine_diff_density_rms 0.062 #===END data_2.(1.5CH2Cl2) _database_code_depnum_ccdc_archive 'CCDC 243740' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47.50 H54 B10 Cl4 P2 Ru' _chemical_formula_weight 1037.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.4675(7) _cell_length_b 11.8317(7) _cell_length_c 20.3436(13) _cell_angle_alpha 83.5210(10) _cell_angle_beta 79.263(2) _cell_angle_gamma 74.8010(10) _cell_volume 2611.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.320 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1062 _exptl_absorpt_coefficient_mu 0.599 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.761 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14320 _diffrn_reflns_av_R_equivalents 0.0420 _diffrn_reflns_av_sigmaI/netI 0.0750 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.02 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9167 _reflns_number_gt 6574 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1159P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9167 _refine_ls_number_parameters 595 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0934 _refine_ls_R_factor_gt 0.0670 _refine_ls_wR_factor_ref 0.2050 _refine_ls_wR_factor_gt 0.1852 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.113 _refine_ls_shift/su_max 0.124 _refine_ls_shift/su_mean 0.006 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.67388(4) 0.76582(4) 0.73907(2) 0.03212(18) Uani 1 1 d . . . Cl1 Cl 0.79387(14) 0.56416(13) 0.75738(8) 0.0464(4) Uani 1 1 d . . . Cl2 Cl 0.9400(5) 0.1839(4) 0.8752(3) 0.193(2) Uani 1 1 d . . . Cl3 Cl 1.0816(4) 0.3515(4) 0.8349(3) 0.202(2) Uani 1 1 d . . . Cl4 Cl 0.8518(14) 1.0671(12) 0.5427(5) 0.257(7) Uani 0.50 1 d PD . . Cl5 Cl 0.9105(9) 1.2427(8) 0.6051(7) 0.359(13) Uani 0.50 1 d PD . . P1 P 0.80909(14) 0.84609(13) 0.78110(8) 0.0358(4) Uani 1 1 d . . . P2 P 0.54188(13) 0.74269(12) 0.83790(7) 0.0329(3) Uani 1 1 d . . . C1 C 0.6911(7) 0.6811(6) 0.5107(3) 0.0524(17) Uani 1 1 d . . . B6 B 0.7492(10) 0.7937(9) 0.4643(4) 0.069(3) Uani 1 1 d . . . H6 H 0.8153 0.8317 0.4814 0.083 Uiso 1 1 calc R . . C11 C 0.7276(6) 0.6398(5) 0.5830(3) 0.0485(16) Uani 1 1 d . . . C12 C 0.8676(7) 0.6064(7) 0.5781(4) 0.068(2) Uani 1 1 d . . . H12A H 0.8885 0.5820 0.6220 0.102 Uiso 1 1 calc R . . H12B H 0.8991 0.6730 0.5602 0.102 Uiso 1 1 calc R . . H12C H 0.9025 0.5432 0.5492 0.102 Uiso 1 1 calc R . . C13 C 0.6816(8) 0.5294(6) 0.6108(4) 0.069(2) Uani 1 1 d . . . H13A H 0.7040 0.5045 0.6543 0.104 Uiso 1 1 calc R . . H13B H 0.7181 0.4677 0.5810 0.104 Uiso 1 1 calc R . . H13C H 0.5941 0.5476 0.6144 0.104 Uiso 1 1 calc R . . C14 C 0.6684(5) 0.7391(5) 0.6291(3) 0.0382(14) Uani 1 1 d . . . C15 C 0.7127(6) 0.8401(5) 0.6330(3) 0.0438(15) Uani 1 1 d . . . H15A H 0.7911 0.8541 0.6099 0.053 Uiso 1 1 calc R . . C16 C 0.6182(6) 0.9202(5) 0.6728(3) 0.0476(16) Uani 1 1 d . . . H16A H 0.6196 1.0003 0.6801 0.057 Uiso 1 1 calc R . . C17 C 0.5172(6) 0.8692(6) 0.6945(3) 0.0503(17) Uani 1 1 d . . . H17A H 0.4368 0.9077 0.7188 0.060 Uiso 1 1 calc R . . C18 C 0.5502(6) 0.7567(6) 0.6679(3) 0.0445(15) Uani 1 1 d . . . H18A H 0.4973 0.7023 0.6734 0.053 Uiso 1 1 calc R . . C21 C 0.9535(6) 0.8452(6) 0.7217(3) 0.0512(17) Uani 1 1 d . . . C22 C 1.0193(8) 0.9296(8) 0.7193(5) 0.078(2) Uani 1 1 d . . . H22A H 0.9855 0.9950 0.7443 0.094 Uiso 1 1 calc R . . C23 C 1.1332(10) 0.9180(12) 0.6808(6) 0.109(4) Uani 1 1 d . . . H23A H 1.1766 0.9743 0.6807 0.130 Uiso 1 1 calc R . . C24 C 1.1828(9) 0.8240(13) 0.6426(6) 0.109(4) Uani 1 1 d . . . H24A H 1.2585 0.8181 0.6152 0.131 Uiso 1 1 calc R . . C25 C 1.1199(8) 0.7361(10) 0.6445(4) 0.091(3) Uani 1 1 d . . . H25A H 1.1549 0.6706 0.6198 0.110 Uiso 1 1 calc R . . C26 C 1.0036(6) 0.7483(7) 0.6843(4) 0.0601(19) Uani 1 1 d . . . H26A H 0.9605 0.6914 0.6854 0.072 Uiso 1 1 calc R . . C27 C 0.7440(6) 1.0020(5) 0.7977(4) 0.0542(18) Uani 1 1 d . . . C28 C 0.7434(8) 1.0901(6) 0.7473(5) 0.074(2) Uani 1 1 d . . . H28A H 0.7816 1.0713 0.7041 0.089 Uiso 1 1 calc R . . C29 C 0.6856(12) 1.2090(8) 0.7601(7) 0.110(4) Uani 1 1 d . . . H29A H 0.6861 1.2686 0.7262 0.132 Uiso 1 1 calc R . . C30 C 0.6298(11) 1.2326(8) 0.8236(8) 0.116(5) Uani 1 1 d . . . H30A H 0.5920 1.3102 0.8326 0.139 Uiso 1 1 calc R . . C31 C 0.6260(8) 1.1466(8) 0.8758(6) 0.089(3) Uani 1 1 d . . . H31A H 0.5853 1.1658 0.9186 0.107 Uiso 1 1 calc R . . C32 C 0.6846(6) 1.0316(6) 0.8624(4) 0.0591(19) Uani 1 1 d . . . H32A H 0.6846 0.9729 0.8969 0.071 Uiso 1 1 calc R . . C33 C 0.8797(5) 0.7892(5) 0.8569(3) 0.0381(14) Uani 1 1 d . . . C34 C 0.8929(6) 0.6745(6) 0.8802(3) 0.0484(16) Uani 1 1 d . . . H34A H 0.8591 0.6262 0.8604 0.058 Uiso 1 1 calc R . . C35 C 0.9566(6) 0.6289(7) 0.9334(4) 0.0602(19) Uani 1 1 d . . . H35A H 0.9637 0.5509 0.9492 0.072 Uiso 1 1 calc R . . C36 C 1.0083(7) 0.6982(7) 0.9623(4) 0.061(2) Uani 1 1 d . . . H36A H 1.0506 0.6679 0.9977 0.073 Uiso 1 1 calc R . . C37 C 0.9971(6) 0.8133(7) 0.9384(4) 0.0574(18) Uani 1 1 d . . . H37A H 1.0333 0.8604 0.9575 0.069 Uiso 1 1 calc R . . C38 C 0.9337(6) 0.8599(6) 0.8868(3) 0.0492(16) Uani 1 1 d . . . H38A H 0.9263 0.9382 0.8716 0.059 Uiso 1 1 calc R . . C41 C 0.4325(5) 0.6671(5) 0.8180(3) 0.0366(13) Uani 1 1 d . . . C42 C 0.4770(6) 0.5602(5) 0.7892(3) 0.0444(15) Uani 1 1 d . . . H42A H 0.5607 0.5257 0.7826 0.053 Uiso 1 1 calc R . . C43 C 0.3972(7) 0.5043(6) 0.7703(4) 0.0559(18) Uani 1 1 d . . . H43A H 0.4281 0.4322 0.7515 0.067 Uiso 1 1 calc R . . C44 C 0.2755(7) 0.5533(7) 0.7789(4) 0.0583(19) Uani 1 1 d . . . H44A H 0.2226 0.5144 0.7670 0.070 Uiso 1 1 calc R . . C45 C 0.2302(6) 0.6612(7) 0.8054(3) 0.0569(18) Uani 1 1 d . . . H45A H 0.1466 0.6962 0.8100 0.068 Uiso 1 1 calc R . . C46 C 0.3063(6) 0.7171(6) 0.8250(3) 0.0467(16) Uani 1 1 d . . . H46A H 0.2740 0.7896 0.8432 0.056 Uiso 1 1 calc R . . C47 C 0.4376(5) 0.8755(5) 0.8754(3) 0.0381(13) Uani 1 1 d . . . C48 C 0.3555(6) 0.8668(6) 0.9343(3) 0.0493(16) Uani 1 1 d . . . H48A H 0.3564 0.7936 0.9566 0.059 Uiso 1 1 calc R . . C49 C 0.2733(6) 0.9649(7) 0.9600(4) 0.0588(19) Uani 1 1 d . . . H49A H 0.2214 0.9578 1.0004 0.071 Uiso 1 1 calc R . . C50 C 0.2672(7) 1.0734(7) 0.9265(4) 0.067(2) Uani 1 1 d . . . H50A H 0.2091 1.1392 0.9429 0.081 Uiso 1 1 calc R . . C51 C 0.3460(7) 1.0832(6) 0.8698(4) 0.066(2) Uani 1 1 d . . . H51A H 0.3431 1.1567 0.8475 0.080 Uiso 1 1 calc R . . C52 C 0.4329(6) 0.9845(5) 0.8435(3) 0.0474(15) Uani 1 1 d . . . H52A H 0.4872 0.9933 0.8043 0.057 Uiso 1 1 calc R . . C53 C 0.5961(5) 0.6576(5) 0.9124(3) 0.0375(13) Uani 1 1 d . . . C54 C 0.6257(6) 0.5358(6) 0.9176(3) 0.0509(16) Uani 1 1 d . . . H54A H 0.6160 0.4951 0.8833 0.061 Uiso 1 1 calc R . . C55 C 0.6698(7) 0.4749(7) 0.9738(4) 0.067(2) Uani 1 1 d . . . H55A H 0.6902 0.3932 0.9765 0.081 Uiso 1 1 calc R . . C56 C 0.6841(7) 0.5331(7) 1.0260(4) 0.064(2) Uani 1 1 d . . . H56A H 0.7118 0.4913 1.0640 0.077 Uiso 1 1 calc R . . C57 C 0.6570(7) 0.6526(7) 1.0208(3) 0.0584(19) Uani 1 1 d . . . H57A H 0.6678 0.6924 1.0552 0.070 Uiso 1 1 calc R . . C58 C 0.6138(6) 0.7157(6) 0.9651(3) 0.0493(16) Uani 1 1 d . . . H58A H 0.5961 0.7973 0.9624 0.059 Uiso 1 1 calc R . . C61 C 0.9729(19) 0.2914(12) 0.8155(9) 0.221(11) Uani 1 1 d . . . H61A H 1.0020 0.2578 0.7723 0.266 Uiso 1 1 calc R . . H61B H 0.8987 0.3525 0.8119 0.266 Uiso 1 1 calc R . . C62 C 0.940(3) 1.163(3) 0.5360(11) 0.62(5) Uani 0.50 1 d PD . . H62A H 0.9256 1.2167 0.4969 0.740 Uiso 0.50 1 calc PR . . H62B H 1.0250 1.1205 0.5292 0.740 Uiso 0.50 1 calc PR . . C2 C 0.6031(7) 0.8181(6) 0.4980(4) 0.064(2) Uani 1 1 d . . . H2 H 0.5720 0.8758 0.5400 0.077 Uiso 1 1 calc R . . B3 B 0.5372(10) 0.7029(10) 0.5029(5) 0.081(3) Uani 1 1 d . . . H3 H 0.4666 0.6828 0.5439 0.097 Uiso 1 1 calc R . . B4 B 0.6573(15) 0.5925(10) 0.4613(6) 0.114(5) Uani 1 1 d . . . H4 H 0.6653 0.4983 0.4744 0.137 Uiso 1 1 calc R . . B5 B 0.7899(11) 0.6515(10) 0.4373(5) 0.088(4) Uani 1 1 d . . . H5 H 0.8839 0.5962 0.4349 0.105 Uiso 1 1 calc R . . B11 B 0.6375(11) 0.8792(10) 0.4207(5) 0.082(3) Uani 1 1 d . . . H11 H 0.6302 0.9736 0.4086 0.098 Uiso 1 1 calc R . . B7 B 0.5077(12) 0.8258(10) 0.4428(5) 0.090(4) Uani 1 1 d . . . H7 H 0.4160 0.8858 0.4447 0.109 Uiso 1 1 calc R . . B8 B 0.5383(14) 0.6828(11) 0.4177(6) 0.102(4) Uani 1 1 d . . . H8 H 0.4674 0.6476 0.4035 0.122 Uiso 1 1 calc R . . B9 B 0.6931(15) 0.6516(10) 0.3766(5) 0.112(5) Uani 1 1 d . . . H9 H 0.7235 0.5942 0.3346 0.134 Uiso 1 1 calc R . . B10 B 0.7523(13) 0.7741(11) 0.3796(5) 0.093(4) Uani 1 1 d . . . H10 H 0.8223 0.7980 0.3396 0.112 Uiso 1 1 calc R . . B12 B 0.6048(13) 0.7903(11) 0.3660(5) 0.101(4) Uani 1 1 d . . . H12 H 0.5782 0.8238 0.3169 0.121 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0347(3) 0.0269(3) 0.0340(3) -0.00078(18) -0.01377(19) -0.00100(19) Cl1 0.0517(9) 0.0329(8) 0.0497(9) -0.0009(6) -0.0186(7) 0.0047(7) Cl2 0.244(5) 0.125(3) 0.271(6) 0.057(3) -0.155(5) -0.104(3) Cl3 0.150(3) 0.125(3) 0.318(7) 0.054(4) -0.019(4) -0.051(3) Cl4 0.377(17) 0.308(15) 0.172(9) 0.090(10) -0.121(11) -0.226(14) Cl5 0.129(7) 0.205(11) 0.60(3) 0.195(15) 0.090(12) 0.011(7) P1 0.0363(8) 0.0301(8) 0.0417(8) 0.0011(6) -0.0158(7) -0.0042(6) P2 0.0348(8) 0.0291(8) 0.0353(8) -0.0028(6) -0.0115(6) -0.0042(6) C1 0.066(5) 0.042(4) 0.048(4) -0.012(3) -0.018(3) -0.003(3) B6 0.087(7) 0.070(6) 0.049(5) -0.004(4) -0.018(5) -0.012(5) C11 0.061(4) 0.039(4) 0.045(4) -0.005(3) -0.021(3) -0.004(3) C12 0.069(5) 0.071(5) 0.052(4) -0.018(4) -0.019(4) 0.015(4) C13 0.111(7) 0.042(4) 0.059(5) -0.004(3) -0.031(5) -0.014(4) C14 0.046(4) 0.038(3) 0.033(3) 0.000(2) -0.021(3) -0.005(3) C15 0.061(4) 0.040(3) 0.034(3) 0.008(3) -0.021(3) -0.015(3) C16 0.070(5) 0.031(3) 0.040(3) 0.000(3) -0.029(3) 0.004(3) C17 0.049(4) 0.053(4) 0.040(3) -0.006(3) -0.018(3) 0.010(3) C18 0.051(4) 0.050(4) 0.039(3) 0.000(3) -0.024(3) -0.012(3) C21 0.046(4) 0.062(4) 0.049(4) 0.009(3) -0.016(3) -0.019(3) C22 0.073(6) 0.082(6) 0.083(6) 0.007(5) -0.002(5) -0.037(5) C23 0.094(8) 0.128(10) 0.113(9) 0.013(8) 0.001(7) -0.064(8) C24 0.064(6) 0.158(12) 0.098(8) 0.013(8) 0.012(6) -0.043(7) C25 0.067(6) 0.127(9) 0.066(6) -0.004(5) -0.001(5) -0.007(6) C26 0.047(4) 0.076(5) 0.054(4) 0.000(4) -0.012(3) -0.010(4) C27 0.056(4) 0.031(3) 0.084(5) -0.002(3) -0.044(4) -0.004(3) C28 0.101(6) 0.044(4) 0.088(6) 0.006(4) -0.055(5) -0.012(4) C29 0.162(11) 0.049(6) 0.128(10) 0.015(6) -0.087(9) -0.006(6) C30 0.140(10) 0.045(5) 0.180(13) -0.020(7) -0.109(10) 0.011(6) C31 0.066(5) 0.070(6) 0.138(9) -0.045(6) -0.050(6) 0.013(4) C32 0.046(4) 0.050(4) 0.084(5) -0.025(4) -0.025(4) 0.002(3) C33 0.028(3) 0.042(3) 0.042(3) -0.008(3) -0.008(3) -0.001(3) C34 0.044(4) 0.051(4) 0.053(4) 0.007(3) -0.019(3) -0.014(3) C35 0.060(5) 0.058(4) 0.061(5) 0.013(4) -0.029(4) -0.005(4) C36 0.054(4) 0.079(5) 0.047(4) -0.006(4) -0.027(3) 0.002(4) C37 0.049(4) 0.072(5) 0.058(4) -0.019(4) -0.023(3) -0.010(4) C38 0.049(4) 0.047(4) 0.054(4) -0.008(3) -0.024(3) -0.005(3) C41 0.040(3) 0.035(3) 0.037(3) 0.000(2) -0.013(3) -0.010(3) C42 0.040(3) 0.041(4) 0.054(4) -0.004(3) -0.014(3) -0.009(3) C43 0.065(5) 0.048(4) 0.065(5) -0.013(3) -0.019(4) -0.021(4) C44 0.051(4) 0.073(5) 0.064(5) -0.014(4) -0.021(4) -0.026(4) C45 0.037(4) 0.081(5) 0.056(4) -0.015(4) -0.017(3) -0.010(4) C46 0.044(4) 0.045(4) 0.051(4) -0.010(3) -0.012(3) -0.005(3) C47 0.036(3) 0.035(3) 0.045(3) -0.007(3) -0.015(3) -0.005(3) C48 0.045(4) 0.048(4) 0.053(4) -0.009(3) -0.009(3) -0.005(3) C49 0.045(4) 0.071(5) 0.058(4) -0.023(4) -0.005(3) -0.003(4) C50 0.055(5) 0.059(5) 0.075(5) -0.024(4) 0.002(4) 0.007(4) C51 0.066(5) 0.039(4) 0.086(6) -0.009(4) -0.012(4) 0.002(3) C52 0.047(4) 0.040(4) 0.054(4) -0.007(3) -0.011(3) -0.005(3) C53 0.034(3) 0.036(3) 0.041(3) 0.003(3) -0.008(3) -0.009(3) C54 0.060(4) 0.044(4) 0.051(4) 0.005(3) -0.019(3) -0.013(3) C55 0.073(5) 0.046(4) 0.079(6) 0.020(4) -0.023(4) -0.010(4) C56 0.061(5) 0.083(6) 0.047(4) 0.018(4) -0.025(4) -0.012(4) C57 0.062(5) 0.069(5) 0.047(4) -0.003(3) -0.025(3) -0.009(4) C58 0.052(4) 0.048(4) 0.048(4) -0.002(3) -0.013(3) -0.009(3) C61 0.36(3) 0.114(11) 0.28(2) 0.096(13) -0.25(2) -0.116(14) C62 0.19(2) 1.62(14) 0.14(3) 0.27(7) -0.07(2) -0.513 C2 0.085(6) 0.051(4) 0.052(4) -0.004(3) -0.029(4) 0.004(4) B3 0.089(7) 0.093(8) 0.071(6) 0.000(6) -0.041(6) -0.025(6) B4 0.226(17) 0.061(7) 0.081(8) 0.001(6) -0.083(10) -0.041(9) B5 0.101(8) 0.090(7) 0.042(5) -0.010(5) -0.010(5) 0.031(6) B11 0.118(9) 0.076(7) 0.051(5) 0.007(5) -0.029(6) -0.016(6) B7 0.121(10) 0.081(7) 0.065(6) -0.004(5) -0.049(6) 0.006(7) B8 0.138(11) 0.103(9) 0.094(8) -0.008(7) -0.072(8) -0.042(8) B9 0.183(14) 0.086(8) 0.057(6) -0.041(6) -0.045(8) 0.013(8) B10 0.128(10) 0.095(8) 0.047(5) -0.002(5) -0.013(6) -0.014(7) B12 0.151(12) 0.099(9) 0.062(6) 0.000(6) -0.064(7) -0.016(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C16 2.171(6) . ? Ru1 C17 2.180(6) . ? Ru1 C18 2.235(6) . ? Ru1 C15 2.245(6) . ? Ru1 C14 2.310(5) . ? Ru1 P2 2.3168(15) . ? Ru1 P1 2.3423(16) . ? Ru1 Cl1 2.4483(14) . ? Cl2 C61 1.722(14) . ? Cl3 C61 1.712(14) . ? Cl4 C62 1.683(10) . ? Cl5 C62 1.712(10) . ? P1 C27 1.843(7) . ? P1 C33 1.853(6) . ? P1 C21 1.857(7) . ? P2 C53 1.838(6) . ? P2 C41 1.843(6) . ? P2 C47 1.851(6) . ? C1 C11 1.593(9) . ? C1 C2 1.690(10) . ? C1 B4 1.690(12) . ? C1 B5 1.709(12) . ? C1 B3 1.750(13) . ? C1 B6 1.749(12) . ? B6 C2 1.651(13) . ? B6 B11 1.730(14) . ? B6 B5 1.747(14) . ? B6 B10 1.757(13) . ? C11 C14 1.520(8) . ? C11 C12 1.536(10) . ? C11 C13 1.545(9) . ? C14 C18 1.412(9) . ? C14 C15 1.431(8) . ? C15 C16 1.426(9) . ? C16 C17 1.420(10) . ? C17 C18 1.425(9) . ? C21 C26 1.383(10) . ? C21 C22 1.392(10) . ? C22 C23 1.375(13) . ? C23 C24 1.364(16) . ? C24 C25 1.406(14) . ? C25 C26 1.406(11) . ? C27 C28 1.376(10) . ? C27 C32 1.403(10) . ? C28 C29 1.420(13) . ? C29 C30 1.355(16) . ? C30 C31 1.388(15) . ? C31 C32 1.384(10) . ? C33 C34 1.365(9) . ? C33 C38 1.407(8) . ? C34 C35 1.398(9) . ? C35 C36 1.365(10) . ? C36 C37 1.375(10) . ? C37 C38 1.370(9) . ? C41 C42 1.386(8) . ? C41 C46 1.399(8) . ? C42 C43 1.388(9) . ? C43 C44 1.351(10) . ? C44 C45 1.375(10) . ? C45 C46 1.360(9) . ? C47 C52 1.369(8) . ? C47 C48 1.392(9) . ? C48 C49 1.375(9) . ? C49 C50 1.376(11) . ? C50 C51 1.339(11) . ? C51 C52 1.406(9) . ? C53 C54 1.387(8) . ? C53 C58 1.408(9) . ? C54 C55 1.386(9) . ? C55 C56 1.387(11) . ? C56 C57 1.362(10) . ? C57 C58 1.382(9) . ? C2 B3 1.710(13) . ? C2 B11 1.678(12) . ? C2 B7 1.688(12) . ? B3 B4 1.786(18) . ? B3 B8 1.773(15) . ? B3 B7 1.795(15) . ? B4 B9 1.801(17) . ? B4 B8 1.806(17) . ? B4 B5 1.80(2) . ? B5 B10 1.773(15) . ? B5 B9 1.807(17) . ? B11 B10 1.716(16) . ? B11 B7 1.731(17) . ? B11 B12 1.764(15) . ? B7 B8 1.751(16) . ? B7 B12 1.765(17) . ? B8 B9 1.78(2) . ? B8 B12 1.793(18) . ? B9 B12 1.701(17) . ? B9 B10 1.765(18) . ? B10 B12 1.722(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C16 Ru1 C17 38.1(3) . . ? C16 Ru1 C18 62.5(2) . . ? C17 Ru1 C18 37.6(2) . . ? C16 Ru1 C15 37.6(2) . . ? C17 Ru1 C15 63.0(2) . . ? C18 Ru1 C15 61.6(2) . . ? C16 Ru1 C14 61.8(2) . . ? C17 Ru1 C14 62.0(2) . . ? C18 Ru1 C14 36.1(2) . . ? C15 Ru1 C14 36.6(2) . . ? C16 Ru1 P2 117.54(19) . . ? C17 Ru1 P2 88.93(19) . . ? C18 Ru1 P2 97.69(17) . . ? C15 Ru1 P2 151.93(18) . . ? C14 Ru1 P2 132.02(16) . . ? C16 Ru1 P1 93.19(19) . . ? C17 Ru1 P1 124.29(19) . . ? C18 Ru1 P1 154.98(17) . . ? C15 Ru1 P1 96.01(17) . . ? C14 Ru1 P1 128.71(16) . . ? P2 Ru1 P1 98.98(6) . . ? C16 Ru1 Cl1 150.59(18) . . ? C17 Ru1 Cl1 142.36(19) . . ? C18 Ru1 Cl1 105.57(17) . . ? C15 Ru1 Cl1 113.06(17) . . ? C14 Ru1 Cl1 92.32(15) . . ? P2 Ru1 Cl1 89.75(5) . . ? P1 Ru1 Cl1 93.05(5) . . ? C27 P1 C33 101.3(3) . . ? C27 P1 C21 104.2(3) . . ? C33 P1 C21 97.1(3) . . ? C27 P1 Ru1 112.3(2) . . ? C33 P1 Ru1 125.8(2) . . ? C21 P1 Ru1 113.3(2) . . ? C53 P2 C41 103.9(3) . . ? C53 P2 C47 101.3(3) . . ? C41 P2 C47 101.6(3) . . ? C53 P2 Ru1 122.18(19) . . ? C41 P2 Ru1 106.73(19) . . ? C47 P2 Ru1 118.5(2) . . ? C11 C1 C2 118.9(5) . . ? C11 C1 B4 123.8(6) . . ? C2 C1 B4 108.0(6) . . ? C11 C1 B5 123.9(6) . . ? C2 C1 B5 105.8(6) . . ? B4 C1 B5 64.0(7) . . ? C11 C1 B3 117.5(6) . . ? C2 C1 B3 59.6(5) . . ? B4 C1 B3 62.5(7) . . ? B5 C1 B3 113.5(6) . . ? C11 C1 B6 118.2(6) . . ? C2 C1 B6 57.3(5) . . ? B4 C1 B6 112.3(7) . . ? B5 C1 B6 60.7(6) . . ? B3 C1 B6 109.4(6) . . ? C2 B6 B11 59.5(6) . . ? C2 B6 C1 59.5(5) . . ? B11 B6 C1 108.0(7) . . ? C2 B6 B5 105.8(8) . . ? B11 B6 B5 108.6(7) . . ? C1 B6 B5 58.5(5) . . ? C2 B6 B10 104.7(8) . . ? B11 B6 B10 59.0(6) . . ? C1 B6 B10 106.2(7) . . ? B5 B6 B10 60.8(6) . . ? C14 C11 C12 111.2(5) . . ? C14 C11 C13 109.9(6) . . ? C12 C11 C13 107.5(6) . . ? C14 C11 C1 108.4(5) . . ? C12 C11 C1 110.2(6) . . ? C13 C11 C1 109.6(5) . . ? C18 C14 C15 107.5(5) . . ? C18 C14 C11 125.4(6) . . ? C15 C14 C11 126.5(6) . . ? C18 C14 Ru1 69.0(3) . . ? C15 C14 Ru1 69.2(3) . . ? C11 C14 Ru1 134.2(4) . . ? C16 C15 C14 107.5(6) . . ? C16 C15 Ru1 68.4(3) . . ? C14 C15 Ru1 74.2(3) . . ? C17 C16 C15 108.8(6) . . ? C17 C16 Ru1 71.3(4) . . ? C15 C16 Ru1 74.0(3) . . ? C16 C17 C18 106.9(6) . . ? C16 C17 Ru1 70.6(3) . . ? C18 C17 Ru1 73.3(3) . . ? C14 C18 C17 109.3(6) . . ? C14 C18 Ru1 74.8(3) . . ? C17 C18 Ru1 69.1(3) . . ? C26 C21 C22 119.2(7) . . ? C26 C21 P1 117.3(5) . . ? C22 C21 P1 123.0(6) . . ? C23 C22 C21 121.2(10) . . ? C24 C23 C22 120.1(10) . . ? C23 C24 C25 120.2(9) . . ? C24 C25 C26 119.3(10) . . ? C21 C26 C25 119.8(8) . . ? C28 C27 C32 118.6(7) . . ? C28 C27 P1 122.0(6) . . ? C32 C27 P1 119.2(5) . . ? C27 C28 C29 121.3(9) . . ? C30 C29 C28 117.6(10) . . ? C29 C30 C31 123.3(9) . . ? C30 C31 C32 118.1(10) . . ? C31 C32 C27 121.1(8) . . ? C34 C33 C38 118.6(6) . . ? C34 C33 P1 120.7(5) . . ? C38 C33 P1 120.3(5) . . ? C33 C34 C35 120.7(7) . . ? C36 C35 C34 120.3(7) . . ? C35 C36 C37 119.3(6) . . ? C38 C37 C36 121.1(7) . . ? C37 C38 C33 120.0(6) . . ? C42 C41 C46 117.6(6) . . ? C42 C41 P2 119.0(5) . . ? C46 C41 P2 123.1(5) . . ? C43 C42 C41 120.3(6) . . ? C44 C43 C42 120.8(7) . . ? C43 C44 C45 119.6(6) . . ? C46 C45 C44 120.7(6) . . ? C45 C46 C41 120.9(6) . . ? C52 C47 C48 117.9(6) . . ? C52 C47 P2 121.0(5) . . ? C48 C47 P2 120.9(5) . . ? C49 C48 C47 120.9(7) . . ? C48 C49 C50 120.5(7) . . ? C51 C50 C49 119.2(7) . . ? C50 C51 C52 121.3(7) . . ? C47 C52 C51 120.1(6) . . ? C54 C53 C58 118.1(6) . . ? C54 C53 P2 121.8(5) . . ? C58 C53 P2 120.0(5) . . ? C55 C54 C53 120.0(7) . . ? C54 C55 C56 121.3(7) . . ? C57 C56 C55 118.8(7) . . ? C56 C57 C58 121.1(7) . . ? C57 C58 C53 120.6(6) . . ? Cl3 C61 Cl2 111.6(7) . . ? Cl4 C62 Cl5 113.1(8) . . ? B6 C2 C1 63.1(5) . . ? B6 C2 B3 116.4(7) . . ? C1 C2 B3 61.9(5) . . ? B6 C2 B11 62.6(6) . . ? C1 C2 B11 113.4(7) . . ? B3 C2 B11 115.7(7) . . ? B6 C2 B7 114.3(7) . . ? C1 C2 B7 112.8(6) . . ? B3 C2 B7 63.8(6) . . ? B11 C2 B7 61.9(6) . . ? C2 B3 C1 58.5(5) . . ? C2 B3 B4 102.9(8) . . ? C1 B3 B4 57.1(6) . . ? C2 B3 B8 103.2(8) . . ? C1 B3 B8 105.5(8) . . ? B4 B3 B8 61.0(7) . . ? C2 B3 B7 57.5(6) . . ? C1 B3 B7 105.1(8) . . ? B4 B3 B7 106.5(8) . . ? B8 B3 B7 58.8(6) . . ? C1 B4 B3 60.4(5) . . ? C1 B4 B9 105.8(8) . . ? B3 B4 B9 106.3(8) . . ? C1 B4 B8 106.6(8) . . ? B3 B4 B8 59.2(7) . . ? B9 B4 B8 59.1(7) . . ? C1 B4 B5 58.5(6) . . ? B3 B4 B5 107.5(7) . . ? B9 B4 B5 60.2(8) . . ? B8 B4 B5 107.5(8) . . ? C1 B5 B6 60.8(5) . . ? C1 B5 B10 107.3(7) . . ? B6 B5 B10 59.9(6) . . ? C1 B5 B9 104.7(8) . . ? B6 B5 B9 106.4(7) . . ? B10 B5 B9 59.1(7) . . ? C1 B5 B4 57.5(6) . . ? B6 B5 B4 107.2(8) . . ? B10 B5 B4 107.6(8) . . ? B9 B5 B4 59.9(7) . . ? C2 B11 B10 105.3(7) . . ? C2 B11 B6 57.9(5) . . ? B10 B11 B6 61.3(6) . . ? C2 B11 B7 59.3(6) . . ? B10 B11 B7 108.5(9) . . ? B6 B11 B7 108.3(7) . . ? C2 B11 B12 105.4(8) . . ? B10 B11 B12 59.3(7) . . ? B6 B11 B12 108.4(8) . . ? B7 B11 B12 60.7(7) . . ? C2 B7 B8 105.1(7) . . ? C2 B7 B11 58.8(6) . . ? B8 B7 B11 110.1(9) . . ? C2 B7 B12 104.9(8) . . ? B8 B7 B12 61.3(7) . . ? B11 B7 B12 60.6(7) . . ? C2 B7 B3 58.7(5) . . ? B8 B7 B3 60.0(6) . . ? B11 B7 B3 108.9(8) . . ? B12 B7 B3 109.0(8) . . ? B7 B8 B9 105.1(9) . . ? B7 B8 B12 59.7(7) . . ? B9 B8 B12 56.9(7) . . ? B7 B8 B3 61.2(6) . . ? B9 B8 B3 107.9(8) . . ? B12 B8 B3 108.7(8) . . ? B7 B8 B4 107.5(7) . . ? B9 B8 B4 60.3(8) . . ? B12 B8 B4 106.1(10) . . ? B3 B8 B4 59.8(6) . . ? B12 B9 B8 62.0(8) . . ? B12 B9 B10 59.5(7) . . ? B8 B9 B10 108.6(8) . . ? B12 B9 B4 110.4(9) . . ? B8 B9 B4 60.6(8) . . ? B10 B9 B4 107.9(7) . . ? B12 B9 B5 108.3(8) . . ? B8 B9 B5 108.4(7) . . ? B10 B9 B5 59.5(7) . . ? B4 B9 B5 59.9(7) . . ? B11 B10 B12 61.7(7) . . ? B11 B10 B6 59.7(6) . . ? B12 B10 B6 109.1(8) . . ? B11 B10 B9 107.6(9) . . ? B12 B10 B9 58.4(7) . . ? B6 B10 B9 107.8(8) . . ? B11 B10 B5 108.1(7) . . ? B12 B10 B5 108.9(9) . . ? B6 B10 B5 59.3(6) . . ? B9 B10 B5 61.4(7) . . ? B9 B12 B10 62.1(8) . . ? B9 B12 B8 61.1(8) . . ? B10 B12 B8 109.9(8) . . ? B9 B12 B7 107.8(8) . . ? B10 B12 B7 106.7(7) . . ? B8 B12 B7 58.9(7) . . ? B9 B12 B11 108.3(8) . . ? B10 B12 B11 59.0(7) . . ? B8 B12 B11 106.7(8) . . ? B7 B12 B11 58.7(6) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.581 _refine_diff_density_min -0.705 _refine_diff_density_rms 0.124 #===END