Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2009 Data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Roland Fischer' _publ_contact_author_email ROLAND.FISCHER@RUHR-UNI-BOCHUM.DE _publ_section_title ; Synthesis and Structure of Electron Rich Ruthenium Polyhydride Complexes and Clusters Containing AlCp* and GaCp* ; loop_ _publ_author_name 'Roland Fischer' 'Timo Bollermann' 'Thomas Cadenbach' 'Christian Gemel' # Attachment 'B807917J.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 687472' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C70 H70 B F24 Ga3 Ru' _chemical_formula_weight 1688.30 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.3213(4) _cell_length_b 15.2459(5) _cell_length_c 38.0827(18) _cell_angle_alpha 90.00 _cell_angle_beta 96.276(3) _cell_angle_gamma 90.00 _cell_volume 7110.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 200 _cell_measurement_theta_min 2.86 _cell_measurement_theta_max 27.56 _exptl_crystal_description needles _exptl_crystal_colour white _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.577 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3392 _exptl_absorpt_coefficient_mu 1.436 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.683 _exptl_absorpt_correction_T_max 0.771 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(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 'not measured' _diffrn_measurement_method 'not measured' _diffrn_detector_area_resol_mean 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 69067 _diffrn_reflns_av_R_equivalents 0.0828 _diffrn_reflns_av_sigmaI/netI 0.1109 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 27.56 _reflns_number_total 16319 _reflns_number_gt 9866 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+64.2739P] 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 16319 _refine_ls_number_parameters 924 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1432 _refine_ls_R_factor_gt 0.0933 _refine_ls_wR_factor_ref 0.1629 _refine_ls_wR_factor_gt 0.1532 _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_restrained_S_all 1.120 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.62076(4) 0.15690(4) 0.111880(16) 0.02116(13) Uani 1 1 d . . . Ga1 Ga 0.55654(7) 0.01019(5) 0.12120(2) 0.0297(2) Uani 1 1 d . . . Ga2 Ga 0.43579(6) 0.20625(5) 0.09787(2) 0.0267(2) Uani 1 1 d . . . Ga3 Ga 0.61359(7) 0.19102(6) 0.17369(2) 0.0280(2) Uani 1 1 d . . . B1 B 0.0752(6) 0.6373(5) 0.1255(2) 0.0217(17) Uani 1 1 d . . . F1 F -0.2009(4) 0.7044(4) 0.21804(14) 0.0600(16) Uani 1 1 d . . . F2 F -0.2476(4) 0.5762(4) 0.23004(18) 0.077(2) Uani 1 1 d . . . F3 F -0.1304(4) 0.6429(4) 0.26453(13) 0.0700(19) Uani 1 1 d . . . F4 F 0.0460(4) 0.3212(3) 0.19644(15) 0.0530(14) Uani 1 1 d . . . F5 F 0.2020(4) 0.3769(3) 0.21170(13) 0.0437(12) Uani 1 1 d . . . F6 F 0.0867(5) 0.3674(4) 0.24952(13) 0.0692(18) Uani 1 1 d . . . F7 F -0.0408(5) 0.9684(4) 0.18405(15) 0.0732(18) Uani 1 1 d . . . F8 F 0.1236(5) 0.9333(4) 0.19601(15) 0.077(2) Uani 1 1 d . . . F9 F 0.0777(7) 1.0380(4) 0.15990(16) 0.106(3) Uani 1 1 d . . . F13 F -0.3416(4) 0.5199(4) 0.09066(15) 0.0654(17) Uani 1 1 d . . . F14 F -0.3204(4) 0.6318(4) 0.0599(2) 0.096(3) Uani 1 1 d . . . F15 F -0.3467(4) 0.5059(5) 0.03536(15) 0.074(2) Uani 1 1 d . . . F16 F 0.1337(4) 0.4043(3) 0.02461(13) 0.0443(12) Uani 1 1 d . . . F17 F 0.0499(4) 0.3095(3) 0.05314(13) 0.0480(13) Uani 1 1 d . . . F18 F -0.0248(4) 0.3591(4) 0.00345(14) 0.0566(15) Uani 1 1 d . . . F19 F 0.4781(4) 0.7000(6) 0.04351(16) 0.096(3) Uani 1 1 d . . . F20 F 0.3216(5) 0.7519(4) 0.03253(14) 0.0621(16) Uani 1 1 d . . . F21 F 0.3400(7) 0.6192(4) 0.02221(15) 0.099(3) Uani 1 1 d . . . F22 F 0.4968(5) 0.6739(4) 0.19706(15) 0.0771(19) Uani 1 1 d . . . F23 F 0.4690(6) 0.5403(4) 0.19098(18) 0.092(2) Uani 1 1 d . . . F24 F 0.5841(5) 0.6031(8) 0.16301(16) 0.153(5) Uani 1 1 d . . . F10 F 0.050(4) 0.959(3) 0.0333(7) 0.116(19) Uani 0.46(5) 1 d P A 1 F11 F -0.014(4) 0.8376(16) 0.0157(5) 0.088(15) Uani 0.46(5) 1 d P A 1 F12 F -0.1125(19) 0.933(3) 0.0313(5) 0.080(11) Uani 0.46(5) 1 d P A 1 F101 F 0.0747(13) 0.899(2) 0.0258(5) 0.078(10) Uani 0.54(5) 1 d P A 2 F111 F -0.077(2) 0.8434(19) 0.0211(6) 0.090(12) Uani 0.54(5) 1 d P A 2 F121 F -0.056(4) 0.9727(13) 0.0381(5) 0.087(11) Uani 0.54(5) 1 d P A 2 C1 C 0.4852(7) -0.1166(5) 0.1389(3) 0.044(2) Uani 1 1 d . . . C2 C 0.4287(6) -0.0942(5) 0.1061(3) 0.038(2) Uani 1 1 d . . . C3 C 0.5015(7) -0.0961(6) 0.0796(2) 0.043(2) Uani 1 1 d . . . C5 C 0.5986(7) -0.1339(5) 0.1325(3) 0.041(2) Uani 1 1 d . . . C4 C 0.6021(7) -0.1212(5) 0.0960(3) 0.041(2) Uani 1 1 d . . . C6 C 0.4288(11) -0.1294(7) 0.1718(3) 0.078(4) Uani 1 1 d . . . H6A H 0.4059 -0.1908 0.1733 0.118 Uiso 1 1 calc R . . H6B H 0.3645 -0.0912 0.1708 0.118 Uiso 1 1 calc R . . H6C H 0.4792 -0.1146 0.1927 0.118 Uiso 1 1 calc R . . C7 C 0.3071(7) -0.0809(6) 0.0988(3) 0.066(3) Uani 1 1 d . . . H7A H 0.2717 -0.1372 0.0926 0.099 Uiso 1 1 calc R . . H7B H 0.2916 -0.0396 0.0792 0.099 Uiso 1 1 calc R . . H7C H 0.2789 -0.0572 0.1200 0.099 Uiso 1 1 calc R . . C8 C 0.4756(9) -0.0710(7) 0.0406(3) 0.067(3) Uani 1 1 d . . . H8A H 0.4532 -0.1235 0.0268 0.101 Uiso 1 1 calc R . . H8B H 0.5408 -0.0458 0.0319 0.101 Uiso 1 1 calc R . . H8C H 0.4164 -0.0278 0.0381 0.101 Uiso 1 1 calc R . . C9 C 0.7056(8) -0.1377(7) 0.0781(3) 0.074(4) Uani 1 1 d . . . H9A H 0.7062 -0.1987 0.0699 0.110 Uiso 1 1 calc R . . H9B H 0.7699 -0.1270 0.0950 0.110 Uiso 1 1 calc R . . H9C H 0.7068 -0.0981 0.0579 0.110 Uiso 1 1 calc R . . C10 C 0.6861(10) -0.1680(7) 0.1589(3) 0.089(4) Uani 1 1 d . . . H10A H 0.6865 -0.2323 0.1580 0.134 Uiso 1 1 calc R . . H10B H 0.6725 -0.1488 0.1826 0.134 Uiso 1 1 calc R . . H10C H 0.7569 -0.1456 0.1535 0.134 Uiso 1 1 calc R . . C11 C 0.3597(6) 0.3270(5) 0.0674(2) 0.0300(18) Uani 1 1 d . . . C12 C 0.3193(6) 0.2493(5) 0.05039(19) 0.0288(17) Uani 1 1 d . . . C13 C 0.2607(6) 0.2008(5) 0.0748(2) 0.0268(16) Uani 1 1 d . . . C14 C 0.2680(5) 0.2518(5) 0.1069(2) 0.0293(17) Uani 1 1 d . . . C15 C 0.3284(5) 0.3266(5) 0.1022(2) 0.0295(18) Uani 1 1 d . . . C16 C 0.4198(7) 0.3991(6) 0.0505(3) 0.050(3) Uani 1 1 d . . . H16A H 0.3671 0.4417 0.0394 0.076 Uiso 1 1 calc R . . H16B H 0.4617 0.3740 0.0325 0.076 Uiso 1 1 calc R . . H16C H 0.4696 0.4286 0.0686 0.076 Uiso 1 1 calc R . . C17 C 0.3279(8) 0.2231(6) 0.0129(2) 0.050(2) Uani 1 1 d . . . H17A H 0.2683 0.2502 -0.0026 0.076 Uiso 1 1 calc R . . H17B H 0.3228 0.1592 0.0107 0.076 Uiso 1 1 calc R . . H17C H 0.3981 0.2429 0.0059 0.076 Uiso 1 1 calc R . . C18 C 0.1897(7) 0.1228(5) 0.0665(2) 0.042(2) Uani 1 1 d . . . H18A H 0.1166 0.1422 0.0568 0.063 Uiso 1 1 calc R . . H18B H 0.1845 0.0888 0.0881 0.063 Uiso 1 1 calc R . . H18C H 0.2211 0.0861 0.0490 0.063 Uiso 1 1 calc R . . C19 C 0.2101(7) 0.2273(7) 0.1386(2) 0.051(3) Uani 1 1 d . . . H19A H 0.1379 0.2549 0.1366 0.076 Uiso 1 1 calc R . . H19B H 0.2532 0.2476 0.1602 0.076 Uiso 1 1 calc R . . H19C H 0.2018 0.1634 0.1395 0.076 Uiso 1 1 calc R . . C20 C 0.3544(7) 0.4013(6) 0.1284(3) 0.051(3) Uani 1 1 d . . . H20A H 0.2962 0.4454 0.1252 0.077 Uiso 1 1 calc R . . H20B H 0.4240 0.4284 0.1242 0.077 Uiso 1 1 calc R . . H20C H 0.3595 0.3783 0.1525 0.077 Uiso 1 1 calc R . . C21 C 0.7175(6) 0.1941(6) 0.22834(19) 0.036(2) Uani 1 1 d . . . C22 C 0.6478(7) 0.1195(6) 0.2265(2) 0.040(2) Uani 1 1 d . . . C23 C 0.5383(6) 0.1494(6) 0.2224(2) 0.038(2) Uani 1 1 d . . . C24 C 0.5395(6) 0.2423(6) 0.22126(19) 0.038(2) Uani 1 1 d . . . C25 C 0.6512(7) 0.2703(6) 0.2245(2) 0.038(2) Uani 1 1 d . . . C26 C 0.8404(7) 0.1900(8) 0.2346(3) 0.069(3) Uani 1 1 d . . . H26A H 0.8635 0.1915 0.2601 0.104 Uiso 1 1 calc R . . H26B H 0.8717 0.2403 0.2233 0.104 Uiso 1 1 calc R . . H26C H 0.8660 0.1355 0.2246 0.104 Uiso 1 1 calc R . . C27 C 0.6834(10) 0.0247(7) 0.2292(3) 0.072(3) Uani 1 1 d . . . H27A H 0.6929 0.0068 0.2540 0.108 Uiso 1 1 calc R . . H27B H 0.7528 0.0180 0.2191 0.108 Uiso 1 1 calc R . . H27C H 0.6278 -0.0122 0.2161 0.108 Uiso 1 1 calc R . . C28 C 0.4377(8) 0.0920(8) 0.2196(3) 0.075(4) Uani 1 1 d . . . H28A H 0.4163 0.0813 0.2433 0.113 Uiso 1 1 calc R . . H28B H 0.4536 0.0360 0.2086 0.113 Uiso 1 1 calc R . . H28C H 0.3780 0.1215 0.2051 0.113 Uiso 1 1 calc R . . C29 C 0.4411(9) 0.3017(8) 0.2208(3) 0.081(4) Uani 1 1 d . . . H29A H 0.4263 0.3137 0.2451 0.122 Uiso 1 1 calc R . . H29B H 0.3776 0.2728 0.2080 0.122 Uiso 1 1 calc R . . H29C H 0.4557 0.3569 0.2090 0.122 Uiso 1 1 calc R . . C30 C 0.6901(10) 0.3645(6) 0.2271(3) 0.076(4) Uani 1 1 d . . . H30A H 0.6980 0.3828 0.2520 0.114 Uiso 1 1 calc R . . H30B H 0.6368 0.4023 0.2135 0.114 Uiso 1 1 calc R . . H30C H 0.7608 0.3692 0.2177 0.114 Uiso 1 1 calc R . . C31 C 0.7722(6) 0.0957(5) 0.0964(2) 0.035(2) Uani 1 1 d . . . H31A H 0.7711 0.0301 0.0970 0.042 Uiso 1 1 calc R . . C32 C 0.8037(7) 0.1330(6) 0.0623(2) 0.048(2) Uani 1 1 d . . . H32A H 0.7672 0.0986 0.0424 0.058 Uiso 1 1 calc R . . H32B H 0.8835 0.1264 0.0620 0.058 Uiso 1 1 calc R . . C33 C 0.7735(7) 0.2303(6) 0.0568(2) 0.047(2) Uani 1 1 d . . . H33A H 0.8368 0.2668 0.0659 0.056 Uiso 1 1 calc R . . H33B H 0.7581 0.2418 0.0311 0.056 Uiso 1 1 calc R . . C34 C 0.6751(6) 0.2577(5) 0.0749(2) 0.0347(19) Uani 1 1 d . . . H34A H 0.6143 0.2836 0.0586 0.042 Uiso 1 1 calc R . . C35 C 0.6865(5) 0.2943(5) 0.1087(2) 0.0300(18) Uani 1 1 d . . . H35A H 0.6324 0.3415 0.1123 0.036 Uiso 1 1 calc R . . C36 C 0.7950(7) 0.3045(6) 0.1308(3) 0.053(2) Uani 1 1 d . . . H36A H 0.7818 0.3247 0.1547 0.063 Uiso 1 1 calc R . . H36B H 0.8374 0.3506 0.1201 0.063 Uiso 1 1 calc R . . C37 C 0.8636(6) 0.2205(6) 0.1345(2) 0.047(2) Uani 1 1 d . . . H37A H 0.9049 0.2198 0.1583 0.056 Uiso 1 1 calc R . . H37B H 0.9174 0.2226 0.1170 0.056 Uiso 1 1 calc R . . C38 C 0.7990(5) 0.1334(6) 0.1293(2) 0.035(2) Uani 1 1 d . . . H38A H 0.8137 0.0905 0.1491 0.041 Uiso 1 1 calc R . . C39 C 0.0433(5) 0.7411(4) 0.11919(18) 0.0192(15) Uani 1 1 d . . . C40 C 0.0153(5) 0.7748(4) 0.08481(18) 0.0207(15) Uani 1 1 d . . . H40A H 0.0032 0.7348 0.0656 0.025 Uiso 1 1 calc R . . C41 C 0.0046(5) 0.8643(4) 0.07791(18) 0.0208(15) Uani 1 1 d . A . C42 C 0.0159(6) 0.9244(5) 0.10540(19) 0.0247(16) Uani 1 1 d . . . H42A H 0.0066 0.9853 0.1008 0.030 Uiso 1 1 calc R . . C43 C 0.0408(6) 0.8941(5) 0.13947(19) 0.0236(16) Uani 1 1 d . . . C44 C 0.0571(5) 0.8053(5) 0.14603(19) 0.0243(16) Uani 1 1 d . . . H44A H 0.0784 0.7869 0.1696 0.029 Uiso 1 1 calc R . . C45 C -0.0157(7) 0.8954(5) 0.0402(2) 0.0334(19) Uani 1 1 d . . . C46 C 0.0528(7) 0.9585(5) 0.1694(2) 0.037(2) Uani 1 1 d . . . C47 C 0.0430(5) 0.5974(4) 0.16314(18) 0.0195(15) Uani 1 1 d . . . C48 C 0.0860(5) 0.5167(4) 0.17556(18) 0.0211(15) Uani 1 1 d . . . H48A H 0.1414 0.4901 0.1637 0.025 Uiso 1 1 calc R . . C49 C 0.0509(5) 0.4738(4) 0.20469(18) 0.0210(15) Uani 1 1 d . . . C50 C -0.0295(5) 0.5115(5) 0.22318(18) 0.0220(15) Uani 1 1 d . . . H50A H -0.0527 0.4836 0.2434 0.026 Uiso 1 1 calc R . . C51 C -0.0739(5) 0.5904(5) 0.21117(18) 0.0214(15) Uani 1 1 d . . . C52 C -0.0390(5) 0.6327(5) 0.18186(18) 0.0222(16) Uani 1 1 d . . . H52A H -0.0717 0.6870 0.1744 0.027 Uiso 1 1 calc R . . C53 C 0.0962(6) 0.3852(5) 0.2158(2) 0.0302(18) Uani 1 1 d . . . C54 C -0.1622(6) 0.6296(5) 0.2306(2) 0.0270(17) Uani 1 1 d . . . C55 C 0.0058(5) 0.5751(5) 0.09582(18) 0.0210(15) Uani 1 1 d . . . C56 C 0.0487(6) 0.5068(5) 0.07634(18) 0.0243(16) Uani 1 1 d . . . H56A H 0.1252 0.4967 0.0795 0.029 Uiso 1 1 calc R . . C57 C -0.0154(6) 0.4543(5) 0.05297(19) 0.0244(16) Uani 1 1 d . . . C58 C -0.1285(6) 0.4669(5) 0.04750(19) 0.0249(16) Uani 1 1 d . . . H58A H -0.1733 0.4315 0.0313 0.030 Uiso 1 1 calc R . . C59 C -0.1729(5) 0.5324(5) 0.06649(19) 0.0230(16) Uani 1 1 d . . . C60 C -0.1085(5) 0.5851(5) 0.08984(19) 0.0231(16) Uani 1 1 d . . . H60A H -0.1425 0.6296 0.1023 0.028 Uiso 1 1 calc R . . C61 C 0.0344(6) 0.3830(5) 0.0333(2) 0.0326(18) Uani 1 1 d . . . C62 C -0.2938(6) 0.5473(5) 0.0623(2) 0.0349(19) Uani 1 1 d . . . C63 C 0.2068(5) 0.6354(4) 0.12136(18) 0.0208(15) Uani 1 1 d . . . C64 C 0.2401(5) 0.6522(5) 0.08794(19) 0.0261(16) Uani 1 1 d . . . H64A H 0.1857 0.6593 0.0685 0.031 Uiso 1 1 calc R . . C65 C 0.3483(6) 0.6590(5) 0.08203(19) 0.0266(16) Uani 1 1 d . . . C66 C 0.4308(5) 0.6468(5) 0.10955(19) 0.0256(16) Uani 1 1 d . . . H66A H 0.5054 0.6500 0.1055 0.031 Uiso 1 1 calc R . . C67 C 0.4014(5) 0.6298(5) 0.1429(2) 0.0257(16) Uani 1 1 d . . . C68 C 0.2922(5) 0.6247(5) 0.14889(19) 0.0238(16) Uani 1 1 d . . . H68A H 0.2747 0.6138 0.1722 0.029 Uiso 1 1 calc R . . C69 C 0.3749(6) 0.6794(6) 0.0455(2) 0.040(2) Uani 1 1 d . . . C70 C 0.4886(6) 0.6121(6) 0.1730(2) 0.035(2) Uani 1 1 d . . . H1 H 0.584(5) 0.110(4) 0.0755(17) 0.019(18) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0161(3) 0.0208(3) 0.0266(3) 0.0016(3) 0.0026(2) 0.0007(2) Ga1 0.0259(4) 0.0190(4) 0.0447(5) 0.0001(4) 0.0066(4) -0.0005(4) Ga2 0.0169(4) 0.0255(5) 0.0375(5) 0.0035(4) 0.0026(3) 0.0035(3) Ga3 0.0270(4) 0.0317(5) 0.0256(4) -0.0002(4) 0.0048(3) -0.0015(4) B1 0.019(4) 0.022(4) 0.024(4) 0.000(3) 0.005(3) 0.006(3) F1 0.069(4) 0.057(3) 0.062(3) 0.023(3) 0.042(3) 0.039(3) F2 0.045(3) 0.071(4) 0.123(6) -0.033(4) 0.055(3) -0.020(3) F3 0.064(4) 0.118(5) 0.028(3) -0.011(3) 0.007(3) 0.045(4) F4 0.053(3) 0.023(3) 0.080(4) -0.003(3) -0.005(3) -0.006(2) F5 0.037(3) 0.036(3) 0.059(3) 0.009(2) 0.005(2) 0.010(2) F6 0.118(5) 0.056(4) 0.040(3) 0.029(3) 0.036(3) 0.046(3) F7 0.082(4) 0.085(5) 0.056(4) -0.027(3) 0.023(3) 0.019(4) F8 0.083(4) 0.079(4) 0.062(4) -0.047(3) -0.029(3) 0.030(4) F9 0.231(9) 0.037(4) 0.056(4) -0.019(3) 0.045(5) -0.062(5) F13 0.027(3) 0.104(5) 0.067(4) -0.001(4) 0.018(3) 0.005(3) F14 0.028(3) 0.037(3) 0.218(8) 0.022(4) -0.008(4) 0.006(2) F15 0.021(2) 0.133(6) 0.067(4) -0.038(4) -0.006(2) 0.001(3) F16 0.037(3) 0.047(3) 0.052(3) -0.010(2) 0.020(2) 0.005(2) F17 0.052(3) 0.031(3) 0.062(3) 0.001(3) 0.010(3) 0.013(2) F18 0.051(3) 0.062(4) 0.052(3) -0.032(3) -0.012(3) 0.019(3) F19 0.040(3) 0.186(8) 0.069(4) 0.055(5) 0.033(3) 0.004(4) F20 0.074(4) 0.066(4) 0.048(3) 0.023(3) 0.017(3) 0.008(3) F21 0.210(8) 0.056(4) 0.044(4) -0.014(3) 0.067(5) -0.034(5) F22 0.112(5) 0.062(4) 0.048(3) -0.018(3) -0.032(3) 0.007(4) F23 0.101(5) 0.055(4) 0.104(5) 0.026(4) -0.068(4) -0.011(4) F24 0.026(3) 0.390(15) 0.041(4) -0.008(6) -0.007(3) 0.048(5) F10 0.14(3) 0.15(3) 0.048(14) 0.064(18) -0.041(16) -0.11(3) F11 0.21(4) 0.037(13) 0.021(7) 0.004(7) 0.018(16) 0.04(2) F12 0.057(12) 0.14(3) 0.039(10) 0.008(13) -0.017(8) 0.060(13) F101 0.041(8) 0.15(2) 0.051(9) 0.044(13) 0.030(7) 0.011(12) F111 0.117(18) 0.11(2) 0.034(12) 0.032(12) -0.040(11) -0.065(17) F121 0.18(3) 0.044(11) 0.032(8) 0.016(7) 0.002(14) 0.051(14) C1 0.045(5) 0.021(4) 0.068(7) 0.009(4) 0.013(5) -0.008(4) C2 0.025(4) 0.015(4) 0.075(7) 0.002(4) 0.006(4) -0.004(3) C3 0.043(5) 0.028(5) 0.056(6) 0.000(4) -0.006(4) -0.009(4) C5 0.043(5) 0.014(4) 0.062(6) 0.001(4) -0.012(4) 0.008(3) C4 0.036(5) 0.026(5) 0.061(6) -0.010(4) 0.002(4) -0.001(4) C6 0.127(11) 0.038(6) 0.075(8) 0.012(6) 0.033(8) -0.016(7) C7 0.032(5) 0.041(6) 0.123(10) 0.008(6) 0.006(6) -0.012(4) C8 0.083(8) 0.065(7) 0.049(7) -0.007(6) -0.013(6) -0.013(6) C9 0.051(6) 0.068(8) 0.107(10) -0.036(7) 0.030(6) -0.002(6) C10 0.089(9) 0.045(7) 0.121(11) 0.010(7) -0.047(8) 0.006(6) C11 0.019(3) 0.020(4) 0.049(5) 0.006(3) -0.006(3) 0.003(3) C12 0.026(4) 0.038(5) 0.023(4) 0.006(3) 0.006(3) 0.003(3) C13 0.023(4) 0.018(4) 0.038(4) 0.005(3) -0.002(3) -0.002(3) C14 0.017(3) 0.038(5) 0.033(4) -0.003(4) 0.005(3) 0.010(3) C15 0.019(3) 0.019(4) 0.049(5) -0.010(3) -0.007(3) 0.002(3) C16 0.034(5) 0.035(5) 0.080(7) 0.023(5) -0.003(5) -0.011(4) C17 0.054(6) 0.057(6) 0.042(5) -0.005(5) 0.012(4) -0.002(5) C18 0.036(5) 0.036(5) 0.052(6) -0.001(4) -0.002(4) -0.004(4) C19 0.040(5) 0.078(7) 0.036(5) -0.004(5) 0.012(4) 0.003(5) C20 0.037(5) 0.036(5) 0.075(7) -0.019(5) -0.015(5) 0.008(4) C21 0.026(4) 0.059(6) 0.022(4) 0.001(4) -0.003(3) 0.009(4) C22 0.045(5) 0.043(5) 0.033(5) 0.009(4) 0.009(4) 0.003(4) C23 0.032(4) 0.055(6) 0.029(4) -0.001(4) 0.015(3) 0.000(4) C24 0.036(4) 0.057(6) 0.018(4) -0.009(4) -0.004(3) 0.024(4) C25 0.046(5) 0.045(5) 0.021(4) -0.010(4) -0.009(4) 0.004(4) C26 0.032(5) 0.130(11) 0.043(6) 0.012(6) -0.004(4) 0.005(6) C27 0.097(9) 0.056(7) 0.063(7) 0.022(6) 0.011(7) 0.011(6) C28 0.056(6) 0.119(10) 0.055(7) 0.003(7) 0.026(5) -0.038(7) C29 0.071(7) 0.120(11) 0.048(6) -0.029(7) -0.012(5) 0.056(7) C30 0.127(11) 0.042(6) 0.054(7) -0.016(5) -0.014(7) -0.025(7) C31 0.021(4) 0.035(5) 0.052(6) 0.003(4) 0.014(4) 0.012(3) C32 0.036(5) 0.062(7) 0.051(6) -0.005(5) 0.022(4) 0.002(4) C33 0.039(5) 0.068(7) 0.037(5) 0.013(5) 0.016(4) 0.001(5) C34 0.028(4) 0.031(5) 0.045(5) 0.015(4) 0.002(4) 0.003(3) C35 0.016(3) 0.017(4) 0.059(5) -0.002(4) 0.009(3) -0.004(3) C36 0.050(6) 0.051(6) 0.058(6) -0.003(5) 0.010(5) -0.020(5) C37 0.022(4) 0.067(7) 0.050(6) 0.006(5) 0.001(4) -0.013(4) C38 0.006(3) 0.058(6) 0.039(5) 0.023(4) 0.001(3) 0.002(3) C39 0.014(3) 0.023(4) 0.022(4) 0.003(3) 0.005(3) 0.000(3) C40 0.021(3) 0.018(4) 0.023(4) -0.002(3) 0.006(3) -0.003(3) C41 0.021(3) 0.020(4) 0.021(4) 0.004(3) 0.003(3) 0.004(3) C42 0.028(4) 0.021(4) 0.026(4) 0.002(3) 0.006(3) 0.002(3) C43 0.025(4) 0.019(4) 0.029(4) -0.002(3) 0.011(3) -0.001(3) C44 0.023(4) 0.029(4) 0.022(4) 0.000(3) 0.006(3) -0.006(3) C45 0.036(5) 0.031(5) 0.032(5) 0.007(4) -0.001(4) -0.001(4) C46 0.051(5) 0.032(5) 0.029(5) -0.009(4) 0.009(4) -0.008(4) C47 0.016(3) 0.019(4) 0.022(4) -0.001(3) -0.001(3) 0.000(3) C48 0.012(3) 0.021(4) 0.030(4) -0.003(3) 0.003(3) 0.001(3) C49 0.021(3) 0.017(4) 0.024(4) 0.002(3) 0.001(3) -0.003(3) C50 0.022(3) 0.022(4) 0.022(4) 0.004(3) 0.002(3) -0.007(3) C51 0.014(3) 0.028(4) 0.022(4) -0.002(3) 0.001(3) 0.001(3) C52 0.016(3) 0.022(4) 0.028(4) 0.002(3) 0.000(3) 0.002(3) C53 0.032(4) 0.031(4) 0.028(4) 0.005(4) 0.007(3) 0.002(4) C54 0.026(4) 0.027(4) 0.030(4) 0.002(3) 0.008(3) -0.002(3) C55 0.016(3) 0.026(4) 0.021(4) 0.006(3) 0.004(3) 0.001(3) C56 0.021(3) 0.023(4) 0.029(4) 0.007(3) 0.005(3) 0.005(3) C57 0.026(4) 0.023(4) 0.024(4) 0.002(3) 0.000(3) 0.002(3) C58 0.032(4) 0.019(4) 0.023(4) 0.002(3) 0.002(3) -0.001(3) C59 0.015(3) 0.024(4) 0.029(4) 0.008(3) 0.000(3) 0.006(3) C60 0.023(4) 0.018(4) 0.030(4) 0.004(3) 0.009(3) 0.001(3) C61 0.025(4) 0.033(5) 0.039(5) -0.003(4) 0.001(4) -0.003(3) C62 0.022(4) 0.030(5) 0.051(6) -0.002(4) -0.002(4) -0.002(3) C63 0.021(3) 0.016(4) 0.026(4) 0.001(3) 0.007(3) 0.000(3) C64 0.021(3) 0.025(4) 0.033(4) 0.008(3) 0.005(3) 0.002(3) C65 0.027(4) 0.020(4) 0.034(4) 0.005(3) 0.012(3) -0.002(3) C66 0.014(3) 0.023(4) 0.041(4) -0.001(3) 0.006(3) -0.005(3) C67 0.017(3) 0.025(4) 0.036(4) -0.004(3) 0.002(3) -0.002(3) C68 0.019(3) 0.025(4) 0.028(4) 0.003(3) 0.001(3) 0.001(3) C69 0.028(4) 0.054(6) 0.039(5) 0.012(4) 0.012(4) 0.008(4) C70 0.021(4) 0.043(5) 0.039(5) -0.014(4) -0.001(3) -0.008(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 Ru1 C31 2.223(7) . ? Ru1 C34 2.236(8) . ? Ru1 C38 2.252(6) . ? Ru1 C35 2.253(7) . ? Ru1 Ga2 2.4039(9) . ? Ru1 Ga1 2.4117(10) . ? Ru1 Ga3 2.4216(10) . ? Ru1 H1 1.58(6) . ? Ga1 C1 2.257(8) . ? Ga1 C2 2.268(8) . ? Ga1 C5 2.287(7) . ? Ga1 C3 2.314(9) . ? Ga1 C4 2.317(8) . ? Ga2 C13 2.240(7) . ? Ga2 C14 2.242(7) . ? Ga2 C12 2.279(7) . ? Ga2 C15 2.279(7) . ? Ga2 C11 2.320(7) . ? Ga3 C23 2.253(8) . ? Ga3 C24 2.256(7) . ? Ga3 C25 2.285(8) . ? Ga3 C22 2.287(8) . ? Ga3 C21 2.322(7) . ? B1 C39 1.641(10) . ? B1 C55 1.642(11) . ? B1 C63 1.646(10) . ? B1 C47 1.646(10) . ? F1 C54 1.307(8) . ? F2 C54 1.329(8) . ? F3 C54 1.323(9) . ? F4 C53 1.333(9) . ? F5 C53 1.336(8) . ? F6 C53 1.331(9) . ? F7 C46 1.343(9) . ? F8 C46 1.320(10) . ? F9 C46 1.311(9) . ? F13 C62 1.350(10) . ? F14 C62 1.332(9) . ? F15 C62 1.316(9) . ? F16 C61 1.341(8) . ? F17 C61 1.353(9) . ? F18 C61 1.333(9) . ? F19 C69 1.319(9) . ? F20 C69 1.351(9) . ? F21 C69 1.316(10) . ? F22 C70 1.311(9) . ? F23 C70 1.328(10) . ? F24 C70 1.283(9) . ? F10 C45 1.312(19) . ? F11 C45 1.28(2) . ? F12 C45 1.334(18) . ? F101 C45 1.295(15) . ? F111 C45 1.26(2) . ? F121 C45 1.279(17) . ? C1 C2 1.404(12) . ? C1 C5 1.467(12) . ? C1 C6 1.511(13) . ? C2 C3 1.421(12) . ? C2 C7 1.507(11) . ? C3 C4 1.378(11) . ? C3 C8 1.536(13) . ? C5 C4 1.411(12) . ? C5 C10 1.485(12) . ? C4 C9 1.531(12) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.414(10) . ? C11 C15 1.421(11) . ? C11 C16 1.509(10) . ? C12 C13 1.442(10) . ? C12 C17 1.498(11) . ? C13 C14 1.441(10) . ? C13 C18 1.491(10) . ? C14 C15 1.385(10) . ? C14 C19 1.516(11) . ? C15 C20 1.525(11) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C25 1.418(11) . ? C21 C22 1.423(12) . ? C21 C26 1.509(11) . ? C22 C23 1.416(11) . ? C22 C27 1.511(13) . ? C23 C24 1.418(12) . ? C23 C28 1.511(12) . ? C24 C25 1.433(11) . ? C24 C29 1.511(11) . ? C25 C30 1.513(12) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C38 1.383(11) . ? C31 C32 1.508(11) . ? C31 H31A 1.0000 . ? C32 C33 1.539(12) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.518(11) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.397(11) . ? C34 H34A 1.0000 . ? C35 C36 1.507(11) . ? C35 H35A 1.0000 . ? C36 C37 1.533(13) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.548(11) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 1.0000 . ? C39 C44 1.413(10) . ? C39 C40 1.414(9) . ? C40 C41 1.393(9) . ? C40 H40A 0.9500 . ? C41 C42 1.387(10) . ? C41 C45 1.508(10) . ? C42 C43 1.379(10) . ? C42 H42A 0.9500 . ? C43 C44 1.388(10) . ? C43 C46 1.499(10) . ? C44 H44A 0.9500 . ? C47 C48 1.400(9) . ? C47 C52 1.406(9) . ? C48 C49 1.396(9) . ? C48 H48A 0.9500 . ? C49 C50 1.400(9) . ? C49 C53 1.504(10) . ? C50 C51 1.379(10) . ? C50 H50A 0.9500 . ? C51 C52 1.397(9) . ? C51 C54 1.506(9) . ? C52 H52A 0.9500 . ? C55 C60 1.410(9) . ? C55 C56 1.414(10) . ? C56 C57 1.380(10) . ? C56 H56A 0.9500 . ? C57 C58 1.399(10) . ? C57 C61 1.490(10) . ? C58 C59 1.381(10) . ? C58 H58A 0.9500 . ? C59 C60 1.382(10) . ? C59 C62 1.498(9) . ? C60 H60A 0.9500 . ? C63 C64 1.403(9) . ? C63 C68 1.412(9) . ? C64 C65 1.380(9) . ? C64 H64A 0.9500 . ? C65 C66 1.390(10) . ? C65 C69 1.496(10) . ? C66 C67 1.381(10) . ? C66 H66A 0.9500 . ? C67 C68 1.391(9) . ? C67 C70 1.509(10) . ? C68 H68A 0.9500 . ? 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 C31 Ru1 C34 78.7(3) . . ? C31 Ru1 C38 36.0(3) . . ? C34 Ru1 C38 86.8(3) . . ? C31 Ru1 C35 93.4(3) . . ? C34 Ru1 C35 36.3(3) . . ? C38 Ru1 C35 79.6(3) . . ? C31 Ru1 Ga2 151.1(2) . . ? C34 Ru1 Ga2 89.2(2) . . ? C38 Ru1 Ga2 170.2(2) . . ? C35 Ru1 Ga2 92.00(18) . . ? C31 Ru1 Ga1 87.0(2) . . ? C34 Ru1 Ga1 148.8(2) . . ? C38 Ru1 Ga1 97.7(2) . . ? C35 Ru1 Ga1 174.5(2) . . ? Ga2 Ru1 Ga1 90.26(3) . . ? C31 Ru1 Ga3 117.9(2) . . ? C34 Ru1 Ga3 120.7(2) . . ? C38 Ru1 Ga3 83.5(2) . . ? C35 Ru1 Ga3 84.5(2) . . ? Ga2 Ru1 Ga3 90.80(3) . . ? Ga1 Ru1 Ga3 90.51(4) . . ? C31 Ru1 H1 75(2) . . ? C34 Ru1 H1 81(2) . . ? C38 Ru1 H1 111(2) . . ? C35 Ru1 H1 116(2) . . ? Ga2 Ru1 H1 77(2) . . ? Ga1 Ru1 H1 69(2) . . ? Ga3 Ru1 H1 156(2) . . ? C1 Ga1 C2 36.2(3) . . ? C1 Ga1 C5 37.7(3) . . ? C2 Ga1 C5 60.7(3) . . ? C1 Ga1 C3 60.7(3) . . ? C2 Ga1 C3 36.1(3) . . ? C5 Ga1 C3 60.0(3) . . ? C1 Ga1 C4 60.2(3) . . ? C2 Ga1 C4 58.8(3) . . ? C5 Ga1 C4 35.7(3) . . ? C3 Ga1 C4 34.6(3) . . ? C1 Ga1 Ru1 169.4(2) . . ? C2 Ga1 Ru1 147.5(2) . . ? C5 Ga1 Ru1 147.9(2) . . ? C3 Ga1 Ru1 128.7(2) . . ? C4 Ga1 Ru1 130.0(2) . . ? C13 Ga2 C14 37.5(3) . . ? C13 Ga2 C12 37.2(3) . . ? C14 Ga2 C12 61.4(3) . . ? C13 Ga2 C15 61.1(3) . . ? C14 Ga2 C15 35.7(3) . . ? C12 Ga2 C15 60.3(3) . . ? C13 Ga2 C11 60.9(3) . . ? C14 Ga2 C11 60.1(3) . . ? C12 Ga2 C11 35.8(3) . . ? C15 Ga2 C11 36.0(3) . . ? C13 Ga2 Ru1 157.6(2) . . ? C14 Ga2 Ru1 158.5(2) . . ? C12 Ga2 Ru1 139.98(18) . . ? C15 Ga2 Ru1 141.26(17) . . ? C11 Ga2 Ru1 132.93(18) . . ? C23 Ga3 C24 36.7(3) . . ? C23 Ga3 C25 61.1(3) . . ? C24 Ga3 C25 36.8(3) . . ? C23 Ga3 C22 36.3(3) . . ? C24 Ga3 C22 60.7(3) . . ? C25 Ga3 C22 60.5(3) . . ? C23 Ga3 C21 60.3(3) . . ? C24 Ga3 C21 60.3(3) . . ? C25 Ga3 C21 35.9(3) . . ? C22 Ga3 C21 36.0(3) . . ? C23 Ga3 Ru1 143.3(2) . . ? C24 Ga3 Ru1 156.36(19) . . ? C25 Ga3 Ru1 155.6(2) . . ? C22 Ga3 Ru1 136.9(2) . . ? C21 Ga3 Ru1 143.19(19) . . ? C39 B1 C55 111.0(6) . . ? C39 B1 C63 103.0(5) . . ? C55 B1 C63 111.6(6) . . ? C39 B1 C47 114.0(6) . . ? C55 B1 C47 103.2(5) . . ? C63 B1 C47 114.2(6) . . ? C2 C1 C5 106.5(8) . . ? C2 C1 C6 122.7(9) . . ? C5 C1 C6 130.3(9) . . ? C2 C1 Ga1 72.4(5) . . ? C5 C1 Ga1 72.3(4) . . ? C6 C1 Ga1 126.1(6) . . ? C1 C2 C3 109.6(7) . . ? C1 C2 C7 125.6(9) . . ? C3 C2 C7 124.3(9) . . ? C1 C2 Ga1 71.5(5) . . ? C3 C2 Ga1 73.7(5) . . ? C7 C2 Ga1 126.9(6) . . ? C4 C3 C2 107.0(8) . . ? C4 C3 C8 126.0(9) . . ? C2 C3 C8 127.0(8) . . ? C4 C3 Ga1 72.8(5) . . ? C2 C3 Ga1 70.2(5) . . ? C8 C3 Ga1 120.2(6) . . ? C4 C5 C1 105.8(7) . . ? C4 C5 C10 128.1(9) . . ? C1 C5 C10 125.8(10) . . ? C4 C5 Ga1 73.3(5) . . ? C1 C5 Ga1 70.0(4) . . ? C10 C5 Ga1 126.6(6) . . ? C3 C4 C5 111.1(8) . . ? C3 C4 C9 126.6(9) . . ? C5 C4 C9 122.2(9) . . ? C3 C4 Ga1 72.5(5) . . ? C5 C4 Ga1 71.0(5) . . ? C9 C4 Ga1 125.3(6) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C15 107.8(6) . . ? C12 C11 C16 125.5(8) . . ? C15 C11 C16 126.6(7) . . ? C12 C11 Ga2 70.5(4) . . ? C15 C11 Ga2 70.5(4) . . ? C16 C11 Ga2 127.0(5) . . ? C11 C12 C13 108.1(7) . . ? C11 C12 C17 126.9(7) . . ? C13 C12 C17 124.9(7) . . ? C11 C12 Ga2 73.7(4) . . ? C13 C12 Ga2 69.9(4) . . ? C17 C12 Ga2 125.2(6) . . ? C14 C13 C12 106.3(6) . . ? C14 C13 C18 126.3(7) . . ? C12 C13 C18 126.5(7) . . ? C14 C13 Ga2 71.3(4) . . ? C12 C13 Ga2 72.9(4) . . ? C18 C13 Ga2 129.1(5) . . ? C15 C14 C13 108.6(7) . . ? C15 C14 C19 127.8(7) . . ? C13 C14 C19 123.5(7) . . ? C15 C14 Ga2 73.6(4) . . ? C13 C14 Ga2 71.2(4) . . ? C19 C14 Ga2 124.6(5) . . ? C14 C15 C11 109.1(6) . . ? C14 C15 C20 127.5(8) . . ? C11 C15 C20 123.3(7) . . ? C14 C15 Ga2 70.7(4) . . ? C11 C15 Ga2 73.6(4) . . ? C20 C15 Ga2 124.5(5) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C25 C21 C22 108.2(7) . . ? C25 C21 C26 127.4(9) . . ? C22 C21 C26 124.4(9) . . ? C25 C21 Ga3 70.7(4) . . ? C22 C21 Ga3 70.7(4) . . ? C26 C21 Ga3 125.9(6) . . ? C23 C22 C21 108.1(8) . . ? C23 C22 C27 125.6(9) . . ? C21 C22 C27 126.3(8) . . ? C23 C22 Ga3 70.5(5) . . ? C21 C22 Ga3 73.3(5) . . ? C27 C22 Ga3 122.6(6) . . ? C22 C23 C24 108.2(7) . . ? C22 C23 C28 125.9(9) . . ? C24 C23 C28 126.0(8) . . ? C22 C23 Ga3 73.2(4) . . ? C24 C23 Ga3 71.8(5) . . ? C28 C23 Ga3 120.9(6) . . ? C23 C24 C25 108.0(7) . . ? C23 C24 C29 126.0(9) . . ? C25 C24 C29 125.7(9) . . ? C23 C24 Ga3 71.6(4) . . ? C25 C24 Ga3 72.7(4) . . ? C29 C24 Ga3 126.3(6) . . ? C21 C25 C24 107.5(8) . . ? C21 C25 C30 126.5(9) . . ? C24 C25 C30 125.6(9) . . ? C21 C25 Ga3 73.5(5) . . ? C24 C25 Ga3 70.5(4) . . ? C30 C25 Ga3 126.4(6) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C38 C31 C32 124.3(8) . . ? C38 C31 Ru1 73.2(4) . . ? C32 C31 Ru1 111.9(5) . . ? C38 C31 H31A 113.6 . . ? C32 C31 H31A 113.6 . . ? Ru1 C31 H31A 113.6 . . ? C31 C32 C33 113.6(7) . . ? C31 C32 H32A 108.8 . . ? C33 C32 H32A 108.8 . . ? C31 C32 H32B 108.8 . . ? C33 C32 H32B 108.8 . . ? H32A C32 H32B 107.7 . . ? C34 C33 C32 113.4(7) . . ? C34 C33 H33A 108.9 . . ? C32 C33 H33A 108.9 . . ? C34 C33 H33B 108.9 . . ? C32 C33 H33B 108.9 . . ? H33A C33 H33B 107.7 . . ? C35 C34 C33 121.6(7) . . ? C35 C34 Ru1 72.6(4) . . ? C33 C34 Ru1 114.0(5) . . ? C35 C34 H34A 114.0 . . ? C33 C34 H34A 114.0 . . ? Ru1 C34 H34A 114.0 . . ? C34 C35 C36 123.3(7) . . ? C34 C35 Ru1 71.2(4) . . ? C36 C35 Ru1 111.6(5) . . ? C34 C35 H35A 114.4 . . ? C36 C35 H35A 114.4 . . ? Ru1 C35 H35A 114.4 . . ? C35 C36 C37 114.3(7) . . ? C35 C36 H36A 108.7 . . ? C37 C36 H36A 108.7 . . ? C35 C36 H36B 108.7 . . ? C37 C36 H36B 108.7 . . ? H36A C36 H36B 107.6 . . ? C36 C37 C38 115.7(6) . . ? C36 C37 H37A 108.4 . . ? C38 C37 H37A 108.4 . . ? C36 C37 H37B 108.4 . . ? C38 C37 H37B 108.4 . . ? H37A C37 H37B 107.4 . . ? C31 C38 C37 122.7(7) . . ? C31 C38 Ru1 70.8(4) . . ? C37 C38 Ru1 111.9(5) . . ? C31 C38 H38A 114.6 . . ? C37 C38 H38A 114.6 . . ? Ru1 C38 H38A 114.6 . . ? C44 C39 C40 114.6(6) . . ? C44 C39 B1 123.7(6) . . ? C40 C39 B1 121.1(6) . . ? C41 C40 C39 122.6(6) . . ? C41 C40 H40A 118.7 . . ? C39 C40 H40A 118.7 . . ? C42 C41 C40 120.3(6) . . ? C42 C41 C45 120.3(6) . . ? C40 C41 C45 119.4(6) . . ? C43 C42 C41 118.9(7) . . ? C43 C42 H42A 120.6 . . ? C41 C42 H42A 120.6 . . ? C42 C43 C44 120.5(7) . . ? C42 C43 C46 119.3(7) . . ? C44 C43 C46 120.1(7) . . ? C43 C44 C39 122.9(7) . . ? C43 C44 H44A 118.6 . . ? C39 C44 H44A 118.6 . . ? F111 C45 F121 109.9(16) . . ? F111 C45 F11 37.7(13) . . ? F121 C45 F11 128.7(14) . . ? F111 C45 F101 105.5(14) . . ? F121 C45 F101 106.4(14) . . ? F11 C45 F101 68.9(15) . . ? F111 C45 F10 133.8(14) . . ? F121 C45 F10 63.1(17) . . ? F11 C45 F10 107.8(18) . . ? F101 C45 F10 46.0(18) . . ? F111 C45 F12 70.6(15) . . ? F121 C45 F12 41.8(11) . . ? F11 C45 F12 101.4(16) . . ? F101 C45 F12 131.4(13) . . ? F10 C45 F12 100.6(17) . . ? F111 C45 C41 112.1(11) . . ? F121 C45 C41 111.8(10) . . ? F11 C45 C41 117.5(12) . . ? F101 C45 C41 110.8(9) . . ? F10 C45 C41 112.4(10) . . ? F12 C45 C41 115.3(11) . . ? F9 C46 F8 109.1(8) . . ? F9 C46 F7 104.4(8) . . ? F8 C46 F7 103.8(7) . . ? F9 C46 C43 113.7(7) . . ? F8 C46 C43 113.3(7) . . ? F7 C46 C43 111.8(7) . . ? C48 C47 C52 115.6(6) . . ? C48 C47 B1 120.0(6) . . ? C52 C47 B1 123.7(6) . . ? C49 C48 C47 122.7(6) . . ? C49 C48 H48A 118.6 . . ? C47 C48 H48A 118.6 . . ? C48 C49 C50 120.4(6) . . ? C48 C49 C53 120.4(6) . . ? C50 C49 C53 119.2(6) . . ? C51 C50 C49 117.9(6) . . ? C51 C50 H50A 121.0 . . ? C49 C50 H50A 121.0 . . ? C50 C51 C52 121.5(6) . . ? C50 C51 C54 117.7(6) . . ? C52 C51 C54 120.8(6) . . ? C51 C52 C47 121.9(6) . . ? C51 C52 H52A 119.0 . . ? C47 C52 H52A 119.0 . . ? F6 C53 F4 107.4(7) . . ? F6 C53 F5 106.4(6) . . ? F4 C53 F5 105.4(6) . . ? F6 C53 C49 112.7(6) . . ? F4 C53 C49 111.5(6) . . ? F5 C53 C49 112.9(6) . . ? F1 C54 F3 106.4(6) . . ? F1 C54 F2 105.8(6) . . ? F3 C54 F2 105.1(7) . . ? F1 C54 C51 114.8(6) . . ? F3 C54 C51 112.8(6) . . ? F2 C54 C51 111.2(6) . . ? C60 C55 C56 114.8(6) . . ? C60 C55 B1 119.0(6) . . ? C56 C55 B1 126.1(6) . . ? C57 C56 C55 123.1(6) . . ? C57 C56 H56A 118.5 . . ? C55 C56 H56A 118.5 . . ? C56 C57 C58 120.4(7) . . ? C56 C57 C61 120.6(6) . . ? C58 C57 C61 118.9(6) . . ? C59 C58 C57 117.8(7) . . ? C59 C58 H58A 121.1 . . ? C57 C58 H58A 121.1 . . ? C58 C59 C60 121.7(6) . . ? C58 C59 C62 120.0(7) . . ? C60 C59 C62 118.3(6) . . ? C59 C60 C55 122.3(7) . . ? C59 C60 H60A 118.9 . . ? C55 C60 H60A 118.9 . . ? F18 C61 F16 106.6(7) . . ? F18 C61 F17 106.3(6) . . ? F16 C61 F17 105.2(6) . . ? F18 C61 C57 114.2(6) . . ? F16 C61 C57 112.6(6) . . ? F17 C61 C57 111.3(6) . . ? F15 C62 F14 108.2(7) . . ? F15 C62 F13 104.7(6) . . ? F14 C62 F13 103.3(7) . . ? F15 C62 C59 114.3(7) . . ? F14 C62 C59 112.9(6) . . ? F13 C62 C59 112.6(7) . . ? C64 C63 C68 115.2(6) . . ? C64 C63 B1 118.2(6) . . ? C68 C63 B1 126.4(6) . . ? C65 C64 C63 123.1(7) . . ? C65 C64 H64A 118.5 . . ? C63 C64 H64A 118.5 . . ? C64 C65 C66 120.4(7) . . ? C64 C65 C69 118.8(7) . . ? C66 C65 C69 120.8(6) . . ? C67 C66 C65 118.3(6) . . ? C67 C66 H66A 120.8 . . ? C65 C66 H66A 120.8 . . ? C66 C67 C68 121.1(7) . . ? C66 C67 C70 119.7(6) . . ? C68 C67 C70 119.0(7) . . ? C67 C68 C63 121.8(7) . . ? C67 C68 H68A 119.1 . . ? C63 C68 H68A 119.1 . . ? F21 C69 F19 111.9(8) . . ? F21 C69 F20 102.3(7) . . ? F19 C69 F20 102.6(7) . . ? F21 C69 C65 113.1(7) . . ? F19 C69 C65 114.4(7) . . ? F20 C69 C65 111.3(7) . . ? F24 C70 F22 106.4(8) . . ? F24 C70 F23 106.8(9) . . ? F22 C70 F23 103.7(7) . . ? F24 C70 C67 113.2(7) . . ? F22 C70 C67 113.4(7) . . ? F23 C70 C67 112.6(6) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.304 _refine_diff_density_min -1.458 _refine_diff_density_rms 0.126 #=================================================END data_2 _database_code_depnum_ccdc_archive 'CCDC 687473' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H64 Ga2 Ru2' _chemical_formula_weight 886.49 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' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 22.547(4) _cell_length_b 10.278(2) _cell_length_c 17.1391(15) _cell_angle_alpha 90.00 _cell_angle_beta 96.283(12) _cell_angle_gamma 90.00 _cell_volume 3947.9(11) _cell_formula_units_Z 4 _cell_measurement_temperature 105(2) _cell_measurement_reflns_used 200 _cell_measurement_theta_min 0 _cell_measurement_theta_max 25 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 2.126 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.598 _exptl_absorpt_correction_T_max 0.810 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 105(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 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 15648 _diffrn_reflns_av_R_equivalents 0.0490 _diffrn_reflns_av_sigmaI/netI 0.0528 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.31 _diffrn_reflns_theta_max 25.10 _reflns_number_total 3501 _reflns_number_gt 2660 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ?' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^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 3501 _refine_ls_number_parameters 298 _refine_ls_number_restraints 48 _refine_ls_R_factor_all 0.0661 _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_ref 0.1054 _refine_ls_wR_factor_gt 0.0958 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.48935(2) 0.71765(4) 0.15457(2) 0.02608(15) Uani 1 1 d . . . Ga1 Ga 0.57496(3) 0.65779(5) 0.24704(3) 0.02565(18) Uani 1 1 d . . . C1 C 0.6550(3) 0.5706(5) 0.2359(3) 0.0368(14) Uani 1 1 d . . . C2 C 0.6446(2) 0.4451(5) 0.2756(3) 0.0317(13) Uani 1 1 d . A . C3 C 0.6771(2) 0.4438(6) 0.3474(4) 0.0369(14) Uani 1 1 d . . . C4 C 0.7116(3) 0.5622(6) 0.3572(4) 0.0479(17) Uani 1 1 d . A . C5 C 0.6996(3) 0.6363(6) 0.2926(4) 0.0454(17) Uani 1 1 d . A . C6 C 0.6670(3) 0.5649(6) 0.1501(4) 0.0554(19) Uani 1 1 d . A . H6A H 0.7056 0.5229 0.1463 0.083 Uiso 1 1 calc R . . H6B H 0.6677 0.6534 0.1289 0.083 Uiso 1 1 calc R . . H6C H 0.6353 0.5149 0.1199 0.083 Uiso 1 1 calc R . . C7 C 0.6044(3) 0.3397(6) 0.2389(3) 0.0407(15) Uani 1 1 d . . . H7A H 0.6040 0.2664 0.2754 0.061 Uiso 1 1 calc R A . H7B H 0.6191 0.3102 0.1902 0.061 Uiso 1 1 calc R . . H7C H 0.5638 0.3740 0.2272 0.061 Uiso 1 1 calc R . . C8 C 0.6798(3) 0.3394(7) 0.4087(4) 0.0542(17) Uani 1 1 d . A . H8A H 0.6529 0.2682 0.3904 0.081 Uiso 1 1 calc R . . H8B H 0.6676 0.3754 0.4574 0.081 Uiso 1 1 calc R . . H8C H 0.7207 0.3062 0.4184 0.081 Uiso 1 1 calc R . . C9 C 0.7536(3) 0.5911(8) 0.4287(5) 0.073(3) Uani 1 1 d . . . H9A H 0.7724 0.6759 0.4227 0.110 Uiso 1 1 calc R A . H9B H 0.7844 0.5235 0.4354 0.110 Uiso 1 1 calc R . . H9C H 0.7316 0.5927 0.4749 0.110 Uiso 1 1 calc R . . C10 C 0.7289(4) 0.7637(7) 0.2719(6) 0.077(3) Uani 1 1 d . . . H10A H 0.7567 0.7924 0.3165 0.116 Uiso 1 1 calc R A . H10B H 0.6981 0.8302 0.2599 0.116 Uiso 1 1 calc R . . H10C H 0.7506 0.7505 0.2261 0.116 Uiso 1 1 calc R . . C11 C 0.5077(18) 0.787(3) 0.039(2) 0.021(9) Uani 0.245(11) 1 d PU A 1 C12 C 0.5174(16) 0.897(3) 0.086(2) 0.026(8) Uani 0.245(11) 1 d PU A 1 C13 C 0.4646(17) 0.938(3) 0.1142(17) 0.028(7) Uani 0.245(11) 1 d PU A 1 C14 C 0.4153(11) 0.877(2) 0.0869(15) 0.011(7) Uani 0.245(11) 1 d PU A 1 C15 C 0.4335(19) 0.768(4) 0.043(3) 0.012(13) Uani 0.245(11) 1 d PU A 1 C16 C 0.5386(13) 0.721(3) -0.0189(16) 0.028(6) Uani 0.245(11) 1 d P A 1 H16A H 0.5272 0.7602 -0.0706 0.042 Uiso 0.245(11) 1 calc PR A 1 H16B H 0.5278 0.6289 -0.0203 0.042 Uiso 0.245(11) 1 calc PR A 1 H16C H 0.5818 0.7301 -0.0053 0.042 Uiso 0.245(11) 1 calc PR A 1 C17 C 0.5804(12) 0.957(3) 0.0942(15) 0.039(7) Uani 0.245(11) 1 d P A 1 H17A H 0.5804 1.0342 0.0608 0.059 Uiso 0.245(11) 1 calc PR A 1 H17B H 0.6089 0.8932 0.0777 0.059 Uiso 0.245(11) 1 calc PR A 1 H17C H 0.5920 0.9815 0.1490 0.059 Uiso 0.245(11) 1 calc PR A 1 C18 C 0.4602(10) 1.0655(19) 0.1618(11) 0.020(5) Uani 0.245(11) 1 d PU A 1 H18A H 0.4426 1.1343 0.1271 0.029 Uiso 0.245(11) 1 calc PR A 1 H18B H 0.5002 1.0919 0.1845 0.029 Uiso 0.245(11) 1 calc PR A 1 H18C H 0.4350 1.0506 0.2041 0.029 Uiso 0.245(11) 1 calc PR A 1 C19 C 0.3519(11) 0.892(2) 0.0983(12) 0.025(6) Uani 0.245(11) 1 d P A 1 H19A H 0.3466 0.9722 0.1279 0.037 Uiso 0.245(11) 1 calc PR A 1 H19B H 0.3389 0.8174 0.1276 0.037 Uiso 0.245(11) 1 calc PR A 1 H19C H 0.3280 0.8972 0.0471 0.037 Uiso 0.245(11) 1 calc PR A 1 C20 C 0.3985(13) 0.678(3) -0.0146(16) 0.020(7) Uani 0.245(11) 1 d PU A 1 H20A H 0.3906 0.7218 -0.0655 0.030 Uiso 0.245(11) 1 calc PR A 1 H20B H 0.3606 0.6556 0.0051 0.030 Uiso 0.245(11) 1 calc PR A 1 H20C H 0.4217 0.5988 -0.0206 0.030 Uiso 0.245(11) 1 calc PR A 1 C111 C 0.4991(4) 0.7501(12) 0.0296(5) 0.023(3) Uani 0.755(11) 1 d P A 2 C121 C 0.5376(4) 0.8432(11) 0.0755(4) 0.033(2) Uani 0.755(11) 1 d P A 2 C131 C 0.5000(6) 0.9219(9) 0.1163(5) 0.035(3) Uani 0.755(11) 1 d P A 2 C141 C 0.4401(6) 0.8777(9) 0.0976(5) 0.028(2) Uani 0.755(11) 1 d P A 2 C151 C 0.4414(7) 0.7735(16) 0.0423(9) 0.023(5) Uani 0.755(11) 1 d PU A 2 C161 C 0.5201(5) 0.6535(11) -0.0287(5) 0.041(3) Uani 0.755(11) 1 d P A 2 H16D H 0.5223 0.6969 -0.0792 0.062 Uiso 0.755(11) 1 calc PR A 2 H16E H 0.4918 0.5809 -0.0357 0.062 Uiso 0.755(11) 1 calc PR A 2 H16F H 0.5596 0.6204 -0.0088 0.062 Uiso 0.755(11) 1 calc PR A 2 C171 C 0.6023(4) 0.8646(12) 0.0687(6) 0.061(3) Uani 0.755(11) 1 d P A 2 H17D H 0.6067 0.9290 0.0276 0.092 Uiso 0.755(11) 1 calc PR A 2 H17E H 0.6206 0.7824 0.0551 0.092 Uiso 0.755(11) 1 calc PR A 2 H17F H 0.6220 0.8965 0.1188 0.092 Uiso 0.755(11) 1 calc PR A 2 C181 C 0.5201(6) 1.0460(8) 0.1571(5) 0.073(4) Uani 0.755(11) 1 d P A 2 H18D H 0.5158 1.1182 0.1196 0.110 Uiso 0.755(11) 1 calc PR A 2 H18E H 0.5621 1.0380 0.1786 0.110 Uiso 0.755(11) 1 calc PR A 2 H18F H 0.4957 1.0630 0.1999 0.110 Uiso 0.755(11) 1 calc PR A 2 C191 C 0.3850(5) 0.9468(10) 0.1211(5) 0.051(3) Uani 0.755(11) 1 d P A 2 H19D H 0.3719 1.0128 0.0817 0.077 Uiso 0.755(11) 1 calc PR A 2 H19E H 0.3947 0.9887 0.1723 0.077 Uiso 0.755(11) 1 calc PR A 2 H19F H 0.3530 0.8833 0.1245 0.077 Uiso 0.755(11) 1 calc PR A 2 C201 C 0.3866(4) 0.7065(10) 0.0055(6) 0.036(2) Uani 0.755(11) 1 d P A 2 H20D H 0.3702 0.7546 -0.0414 0.055 Uiso 0.755(11) 1 calc PR A 2 H20E H 0.3569 0.7030 0.0431 0.055 Uiso 0.755(11) 1 calc PR A 2 H20F H 0.3968 0.6178 -0.0094 0.055 Uiso 0.755(11) 1 calc PR A 2 H2 H 0.439(2) 0.590(5) 0.156(3) 0.040(15) Uiso 1 1 d . . . H1 H 0.530(3) 0.575(6) 0.153(3) 0.061(19) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0410(3) 0.0234(2) 0.0142(2) 0.00066(17) 0.00444(17) -0.0112(2) Ga1 0.0313(4) 0.0209(3) 0.0260(3) -0.0074(2) 0.0092(2) -0.0019(3) C1 0.034(3) 0.027(3) 0.052(4) -0.005(3) 0.019(3) -0.002(3) C2 0.022(3) 0.022(3) 0.055(4) -0.011(2) 0.020(3) -0.002(2) C3 0.022(3) 0.038(4) 0.052(4) -0.009(3) 0.012(3) 0.005(3) C4 0.018(3) 0.041(4) 0.085(5) -0.020(4) 0.006(3) 0.007(3) C5 0.019(3) 0.026(3) 0.094(5) -0.020(3) 0.018(3) -0.004(3) C6 0.072(5) 0.033(4) 0.070(5) 0.001(3) 0.049(4) 0.001(3) C7 0.037(4) 0.029(3) 0.059(4) -0.012(3) 0.018(3) -0.006(3) C8 0.042(4) 0.060(5) 0.060(4) 0.000(4) 0.007(3) 0.007(3) C9 0.034(4) 0.060(5) 0.121(7) -0.043(5) -0.013(4) 0.013(4) C10 0.057(5) 0.036(4) 0.144(8) -0.023(4) 0.035(5) -0.020(4) C11 0.021(10) 0.021(10) 0.021(10) 0.0000(10) 0.0024(15) -0.0001(10) C12 0.026(8) 0.026(8) 0.026(8) 0.0002(10) 0.0029(14) -0.0001(10) C13 0.029(8) 0.028(8) 0.028(8) 0.0002(10) 0.0031(13) -0.0001(10) C14 0.011(7) 0.011(7) 0.011(7) 0.0000(10) 0.0013(13) 0.0001(10) C15 0.012(13) 0.012(13) 0.012(13) 0.0002(10) 0.0013(17) -0.0001(10) C16 0.037(16) 0.015(13) 0.033(14) 0.017(12) 0.009(12) 0.010(12) C17 0.049(17) 0.026(15) 0.040(14) 0.027(12) -0.006(12) -0.015(13) C18 0.020(5) 0.020(5) 0.020(5) 0.0002(10) 0.0020(12) 0.0001(10) C19 0.035(15) 0.028(14) 0.009(11) -0.011(9) -0.004(10) 0.019(11) C20 0.020(7) 0.020(7) 0.020(7) 0.0001(10) 0.0021(13) 0.0000(10) C111 0.025(5) 0.038(6) 0.005(4) -0.002(4) -0.002(3) -0.016(4) C121 0.034(5) 0.045(6) 0.019(4) 0.013(4) -0.002(4) -0.016(5) C131 0.066(9) 0.023(5) 0.012(4) 0.010(3) -0.011(5) -0.016(5) C141 0.034(7) 0.032(5) 0.016(4) 0.012(3) 0.001(4) 0.012(5) C151 0.023(5) 0.023(5) 0.023(5) 0.0005(10) 0.0023(12) -0.0002(10) C161 0.057(7) 0.044(7) 0.026(4) 0.009(5) 0.018(4) 0.024(5) C171 0.046(6) 0.077(8) 0.057(6) 0.050(6) -0.014(5) -0.024(6) C181 0.149(12) 0.026(5) 0.036(5) 0.013(4) -0.029(6) -0.038(6) C191 0.090(9) 0.043(6) 0.024(5) 0.011(4) 0.018(5) 0.044(6) C201 0.029(5) 0.042(6) 0.036(6) 0.001(5) -0.008(4) 0.000(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 Ru1 C141 2.158(8) . ? Ru1 C151 2.179(16) . ? Ru1 C11 2.18(4) . ? Ru1 C111 2.202(8) . ? Ru1 C131 2.220(7) . ? Ru1 C15 2.23(4) . ? Ru1 C121 2.237(7) . ? Ru1 C12 2.30(3) . ? Ru1 C13 2.42(3) . ? Ru1 Ga1 2.4207(7) 2_655 ? Ru1 Ga1 2.4387(8) . ? Ru1 C14 2.53(3) . ? Ru1 H2 1.73(5) . ? Ru1 H1 1.73(6) . ? Ga1 C1 2.042(6) . ? Ga1 Ru1 2.4207(7) 2_655 ? Ga1 H1 2.00(6) . ? C1 C5 1.483(8) . ? C1 C2 1.488(8) . ? C1 C6 1.526(8) . ? C2 C3 1.360(8) . ? C2 C7 1.506(7) . ? C3 C4 1.444(8) . ? C3 C8 1.499(8) . ? C4 C5 1.347(9) . ? C4 C9 1.494(9) . ? C5 C10 1.525(9) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.39(5) . ? C11 C16 1.45(4) . ? C11 C15 1.69(6) . ? C12 C13 1.40(4) . ? C12 C17 1.54(4) . ? C13 C14 1.32(4) . ? C13 C18 1.55(4) . ? C14 C15 1.43(5) . ? C14 C19 1.47(3) . ? C15 C20 1.51(5) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C111 C151 1.365(18) . ? C111 C121 1.461(13) . ? C111 C161 1.520(14) . ? C121 C131 1.411(15) . ? C121 C171 1.492(12) . ? C131 C141 1.427(15) . ? C131 C181 1.502(11) . ? C141 C151 1.433(19) . ? C141 C191 1.524(12) . ? C151 C201 1.492(17) . ? C161 H16D 0.9800 . ? C161 H16E 0.9800 . ? C161 H16F 0.9800 . ? C171 H17D 0.9800 . ? C171 H17E 0.9800 . ? C171 H17F 0.9800 . ? C181 H18D 0.9800 . ? C181 H18E 0.9800 . ? C181 H18F 0.9800 . ? C191 H19D 0.9800 . ? C191 H19E 0.9800 . ? C191 H19F 0.9800 . ? C201 H20D 0.9800 . ? C201 H20E 0.9800 . ? C201 H20F 0.9800 . ? 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 C141 Ru1 C151 38.6(5) . . ? C141 Ru1 C11 58.6(10) . . ? C151 Ru1 C11 40.5(12) . . ? C141 Ru1 C111 63.0(4) . . ? C151 Ru1 C111 36.3(5) . . ? C11 Ru1 C111 11.8(10) . . ? C141 Ru1 C131 38.0(4) . . ? C151 Ru1 C131 63.2(5) . . ? C11 Ru1 C131 52.0(9) . . ? C111 Ru1 C131 62.8(4) . . ? C141 Ru1 C15 38.8(12) . . ? C151 Ru1 C15 4.7(14) . . ? C11 Ru1 C15 45.1(16) . . ? C111 Ru1 C15 40.5(11) . . ? C131 Ru1 C15 66.1(11) . . ? C141 Ru1 C121 63.0(4) . . ? C151 Ru1 C121 62.6(4) . . ? C11 Ru1 C121 27.1(10) . . ? C111 Ru1 C121 38.4(3) . . ? C131 Ru1 C121 36.9(4) . . ? C15 Ru1 C121 67.2(11) . . ? C141 Ru1 C12 47.0(9) . . ? C151 Ru1 C12 58.6(9) . . ? C11 Ru1 C12 35.8(12) . . ? C111 Ru1 C12 47.4(9) . . ? C131 Ru1 C12 18.4(8) . . ? C15 Ru1 C12 62.6(14) . . ? C121 Ru1 C12 18.9(8) . . ? C141 Ru1 C13 20.6(8) . . ? C151 Ru1 C13 54.8(9) . . ? C11 Ru1 C13 59.6(11) . . ? C111 Ru1 C13 67.9(7) . . ? C131 Ru1 C13 19.6(7) . . ? C15 Ru1 C13 56.3(14) . . ? C121 Ru1 C13 53.0(7) . . ? C12 Ru1 C13 34.3(10) . . ? C141 Ru1 Ga1 101.0(3) . 2_655 ? C151 Ru1 Ga1 113.9(4) . 2_655 ? C11 Ru1 Ga1 154.3(11) . 2_655 ? C111 Ru1 Ga1 147.9(3) . 2_655 ? C131 Ru1 Ga1 122.6(4) . 2_655 ? C15 Ru1 Ga1 109.3(11) . 2_655 ? C121 Ru1 Ga1 159.5(3) . 2_655 ? C12 Ru1 Ga1 140.8(10) . 2_655 ? C13 Ru1 Ga1 107.5(7) . 2_655 ? C141 Ru1 Ga1 144.9(3) . . ? C151 Ru1 Ga1 157.2(4) . . ? C11 Ru1 Ga1 117.1(11) . . ? C111 Ru1 Ga1 120.9(3) . . ? C131 Ru1 Ga1 109.1(3) . . ? C15 Ru1 Ga1 161.3(11) . . ? C121 Ru1 Ga1 97.8(2) . . ? C12 Ru1 Ga1 106.8(8) . . ? C13 Ru1 Ga1 124.3(9) . . ? Ga1 Ru1 Ga1 88.57(3) 2_655 . ? C141 Ru1 C14 10.7(6) . . ? C151 Ru1 C14 35.4(7) . . ? C11 Ru1 C14 63.5(11) . . ? C111 Ru1 C14 65.6(6) . . ? C131 Ru1 C14 48.7(6) . . ? C15 Ru1 C14 34.3(13) . . ? C121 Ru1 C14 71.9(6) . . ? C12 Ru1 C14 57.0(10) . . ? C13 Ru1 C14 30.8(10) . . ? Ga1 Ru1 C14 93.9(6) 2_655 . ? Ga1 Ru1 C14 153.9(6) . . ? C141 Ru1 H2 106.2(18) . . ? C151 Ru1 H2 87.0(18) . . ? C11 Ru1 H2 117(2) . . ? C111 Ru1 H2 105.1(17) . . ? C131 Ru1 H2 144.2(18) . . ? C15 Ru1 H2 83(2) . . ? C121 Ru1 H2 143.5(17) . . ? C12 Ru1 H2 145.6(19) . . ? C13 Ru1 H2 126(2) . . ? Ga1 Ru1 H2 50.2(16) 2_655 . ? Ga1 Ru1 H2 105.8(18) . . ? C14 Ru1 H2 95.6(19) . . ? C141 Ru1 H1 152.6(19) . . ? C151 Ru1 H1 115(2) . . ? C11 Ru1 H1 97(2) . . ? C111 Ru1 H1 90(2) . . ? C131 Ru1 H1 136(2) . . ? C15 Ru1 H1 116(2) . . ? C121 Ru1 H1 101(2) . . ? C12 Ru1 H1 120(2) . . ? C13 Ru1 H1 154(2) . . ? Ga1 Ru1 H1 99(2) 2_655 . ? Ga1 Ru1 H1 54(2) . . ? C14 Ru1 H1 150(2) . . ? H2 Ru1 H1 73(3) . . ? C1 Ga1 Ru1 141.20(17) . 2_655 ? C1 Ga1 Ru1 134.00(17) . . ? Ru1 Ga1 Ru1 84.07(3) 2_655 . ? C1 Ga1 H1 96.5(18) . . ? Ru1 Ga1 H1 112.3(17) 2_655 . ? Ru1 Ga1 H1 44.6(18) . . ? C5 C1 C2 103.0(5) . . ? C5 C1 C6 118.0(5) . . ? C2 C1 C6 117.4(5) . . ? C5 C1 Ga1 106.4(4) . . ? C2 C1 Ga1 98.8(3) . . ? C6 C1 Ga1 111.0(4) . . ? C3 C2 C1 109.0(5) . . ? C3 C2 C7 127.6(5) . . ? C1 C2 C7 123.3(5) . . ? C2 C3 C4 109.1(6) . . ? C2 C3 C8 128.2(6) . . ? C4 C3 C8 122.7(6) . . ? C5 C4 C3 108.8(6) . . ? C5 C4 C9 127.9(6) . . ? C3 C4 C9 123.3(7) . . ? C4 C5 C1 110.0(5) . . ? C4 C5 C10 128.6(7) . . ? C1 C5 C10 121.2(7) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C16 136(4) . . ? C12 C11 C15 100(3) . . ? C16 C11 C15 122(3) . . ? C12 C11 Ru1 77(2) . . ? C16 C11 Ru1 129(2) . . ? C15 C11 Ru1 69.0(19) . . ? C11 C12 C13 111(3) . . ? C11 C12 C17 117(3) . . ? C13 C12 C17 131(3) . . ? C11 C12 Ru1 67.3(19) . . ? C13 C12 Ru1 77(2) . . ? C17 C12 Ru1 125(2) . . ? C14 C13 C12 117(3) . . ? C14 C13 C18 119(3) . . ? C12 C13 C18 123(3) . . ? C14 C13 Ru1 79.1(18) . . ? C12 C13 Ru1 68.3(18) . . ? C18 C13 Ru1 131.7(18) . . ? C13 C14 C15 106(3) . . ? C13 C14 C19 134(2) . . ? C15 C14 C19 120(3) . . ? C13 C14 Ru1 70.0(16) . . ? C15 C14 Ru1 61.5(19) . . ? C19 C14 Ru1 127.7(17) . . ? C14 C15 C20 131(3) . . ? C14 C15 C11 106(3) . . ? C20 C15 C11 120(3) . . ? C14 C15 Ru1 84(2) . . ? C20 C15 Ru1 128(3) . . ? C11 C15 Ru1 65.9(19) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C151 C111 C121 108.6(11) . . ? C151 C111 C161 126.1(11) . . ? C121 C111 C161 125.0(9) . . ? C151 C111 Ru1 70.9(8) . . ? C121 C111 Ru1 72.1(4) . . ? C161 C111 Ru1 127.7(7) . . ? C131 C121 C111 106.8(7) . . ? C131 C121 C171 126.9(10) . . ? C111 C121 C171 125.6(10) . . ? C131 C121 Ru1 70.9(4) . . ? C111 C121 Ru1 69.5(4) . . ? C171 C121 Ru1 132.6(6) . . ? C121 C131 C141 108.2(7) . . ? C121 C131 C181 123.4(11) . . ? C141 C131 C181 127.3(13) . . ? C121 C131 Ru1 72.2(4) . . ? C141 C131 Ru1 68.6(4) . . ? C181 C131 Ru1 134.6(5) . . ? C131 C141 C151 107.4(9) . . ? C131 C141 C191 124.9(11) . . ? C151 C141 C191 126.8(12) . . ? C131 C141 Ru1 73.4(5) . . ? C151 C141 Ru1 71.5(7) . . ? C191 C141 Ru1 129.0(5) . . ? C111 C151 C141 109.0(12) . . ? C111 C151 C201 127.7(14) . . ? C141 C151 C201 123.3(12) . . ? C111 C151 Ru1 72.8(8) . . ? C141 C151 Ru1 69.9(7) . . ? C201 C151 Ru1 124.0(10) . . ? C111 C161 H16D 109.5 . . ? C111 C161 H16E 109.5 . . ? H16D C161 H16E 109.5 . . ? C111 C161 H16F 109.5 . . ? H16D C161 H16F 109.5 . . ? H16E C161 H16F 109.5 . . ? C121 C171 H17D 109.5 . . ? C121 C171 H17E 109.5 . . ? H17D C171 H17E 109.5 . . ? C121 C171 H17F 109.5 . . ? H17D C171 H17F 109.5 . . ? H17E C171 H17F 109.5 . . ? C131 C181 H18D 109.5 . . ? C131 C181 H18E 109.5 . . ? H18D C181 H18E 109.5 . . ? C131 C181 H18F 109.5 . . ? H18D C181 H18F 109.5 . . ? H18E C181 H18F 109.5 . . ? C141 C191 H19D 109.5 . . ? C141 C191 H19E 109.5 . . ? H19D C191 H19E 109.5 . . ? C141 C191 H19F 109.5 . . ? H19D C191 H19F 109.5 . . ? H19E C191 H19F 109.5 . . ? C151 C201 H20D 109.5 . . ? C151 C201 H20E 109.5 . . ? H20D C201 H20E 109.5 . . ? C151 C201 H20F 109.5 . . ? H20D C201 H20F 109.5 . . ? H20E C201 H20F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.458 _refine_diff_density_min -0.832 _refine_diff_density_rms 0.126 #=================================================END data_3 _database_code_depnum_ccdc_archive 'CCDC 687474' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H128 Al4 Ru4' _chemical_formula_weight 1602.02 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' Al Al 0.0645 0.0514 '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 11.1012(7) _cell_length_b 16.2246(9) _cell_length_c 22.2073(12) _cell_angle_alpha 86.070(4) _cell_angle_beta 78.525(5) _cell_angle_gamma 85.984(5) _cell_volume 3904.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 200 _cell_measurement_theta_min 0 _cell_measurement_theta_max 25 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.363 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1672 _exptl_absorpt_coefficient_mu 0.844 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.812 _exptl_absorpt_correction_T_max 0.878 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(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 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 63685 _diffrn_reflns_av_R_equivalents 0.0971 _diffrn_reflns_av_sigmaI/netI 0.1255 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 25.06 _reflns_number_total 13767 _reflns_number_gt 6163 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1228P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13767 _refine_ls_number_parameters 513 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1590 _refine_ls_R_factor_gt 0.0759 _refine_ls_wR_factor_ref 0.2242 _refine_ls_wR_factor_gt 0.1893 _refine_ls_goodness_of_fit_ref 0.895 _refine_ls_restrained_S_all 0.894 _refine_ls_shift/su_max 4.681 _refine_ls_shift/su_mean 0.017 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 0.6760(2) 0.68536(15) 0.13661(11) 0.0323(6) Uani 0.632(5) 1 d P A 1 Al11 Al 0.6926(13) 0.6665(9) 0.1393(7) 0.019(3) Uani 0.368(5) 1 d PU A 2 Ru2 Ru 0.9362(3) 0.7594(3) 0.11474(18) 0.0319(6) Uani 0.635(6) 1 d P A 1 Al21 Al 0.923(3) 0.7438(18) 0.1099(16) 0.065(12) Uani 0.365(6) 1 d P A 2 Al1 Al 0.8009(8) 0.7418(7) 0.0457(4) 0.024(2) Uani 0.546(5) 1 d PU A 1 Ru11 Ru 0.7797(3) 0.7433(2) 0.03483(16) 0.0442(9) Uani 0.454(5) 1 d P A 2 Al2 Al 0.7371(9) 0.8083(6) 0.1584(4) 0.0154(17) Uani 0.537(5) 1 d PU A 1 Ru21 Ru 0.7354(3) 0.8240(2) 0.16931(17) 0.0482(10) Uani 0.463(5) 1 d P A 2 Ru3 Ru 0.2369(4) 0.2562(3) 0.4608(3) 0.0398(9) Uani 0.615(6) 1 d P B 1 Al31 Al 0.241(3) 0.250(2) 0.4502(17) 0.065(11) Uani 0.385(6) 1 d P B 2 Ru4 Ru 0.2859(4) 0.1794(2) 0.3299(2) 0.0492(12) Uani 0.613(5) 1 d P B 1 Al41 Al 0.2788(19) 0.1906(13) 0.3353(9) 0.017(3) Uani 0.387(5) 1 d PU B 2 Al3 Al 0.329(2) 0.3323(17) 0.3591(14) 0.093(13) Uani 0.477(7) 1 d P B 1 Ru31 Ru 0.3524(6) 0.3206(3) 0.3613(2) 0.0412(7) Uani 0.523(7) 1 d P B 2 Al4 Al 0.0898(13) 0.2598(8) 0.3769(6) 0.037(3) Uani 0.505(5) 1 d PU B 1 Ru41 Ru 0.0927(3) 0.2427(2) 0.38906(18) 0.0380(8) Uani 0.495(5) 1 d P B 2 C11 C 0.8592(13) 0.7607(10) -0.0545(7) 0.033(4) Uiso 0.551(8) 1 d P A 1 C12 C 0.7875(19) 0.7007(11) -0.0548(8) 0.051(5) Uiso 0.551(8) 1 d P A 1 C13 C 0.6535(13) 0.7341(13) -0.0415(7) 0.038(4) Uiso 0.551(8) 1 d P A 1 C14 C 0.6601(13) 0.8158(9) -0.0259(6) 0.034(4) Uiso 0.551(8) 1 d P A 1 C15 C 0.7826(13) 0.8358(9) -0.0350(6) 0.032(4) Uiso 0.551(8) 1 d P A 1 C16 C 0.9956(16) 0.7535(12) -0.0872(9) 0.066(5) Uiso 0.551(8) 1 d P A 1 H16A H 1.0016 0.7658 -0.1315 0.099 Uiso 0.551(8) 1 calc PR A 1 H16B H 1.0298 0.6972 -0.0800 0.099 Uiso 0.551(8) 1 calc PR A 1 H16C H 1.0419 0.7930 -0.0708 0.099 Uiso 0.551(8) 1 calc PR A 1 C17 C 0.8106(18) 0.6141(11) -0.0830(8) 0.065(5) Uiso 0.551(8) 1 d P A 1 H17A H 0.8022 0.6198 -0.1262 0.098 Uiso 0.551(8) 1 calc PR A 1 H17B H 0.7504 0.5764 -0.0601 0.098 Uiso 0.551(8) 1 calc PR A 1 H17C H 0.8939 0.5918 -0.0804 0.098 Uiso 0.551(8) 1 calc PR A 1 C18 C 0.5335(17) 0.6929(12) -0.0409(9) 0.068(6) Uiso 0.551(8) 1 d P A 1 H18A H 0.4636 0.7329 -0.0299 0.102 Uiso 0.551(8) 1 calc PR A 1 H18B H 0.5258 0.6456 -0.0107 0.102 Uiso 0.551(8) 1 calc PR A 1 H18C H 0.5341 0.6736 -0.0819 0.102 Uiso 0.551(8) 1 calc PR A 1 C19 C 0.5480(14) 0.8730(10) -0.0081(7) 0.052(5) Uiso 0.551(8) 1 d P A 1 H19A H 0.5154 0.8919 -0.0448 0.077 Uiso 0.551(8) 1 calc PR A 1 H19B H 0.5705 0.9208 0.0112 0.077 Uiso 0.551(8) 1 calc PR A 1 H19C H 0.4852 0.8435 0.0212 0.077 Uiso 0.551(8) 1 calc PR A 1 C20 C 0.8354(16) 0.9184(10) -0.0377(8) 0.060(5) Uiso 0.551(8) 1 d P A 1 H20A H 0.8173 0.9516 -0.0737 0.090 Uiso 0.551(8) 1 calc PR A 1 H20B H 0.9248 0.9110 -0.0408 0.090 Uiso 0.551(8) 1 calc PR A 1 H20C H 0.7988 0.9468 -0.0002 0.090 Uiso 0.551(8) 1 calc PR A 1 C111 C 0.8627(7) 0.7367(5) -0.0728(4) 0.077(8) Uiso 0.551(8) 1 d PG A 2 C121 C 0.7469(8) 0.7019(5) -0.0637(4) 0.015(4) Uiso 0.449(8) 1 d PG A 2 C131 C 0.6554(7) 0.7642(5) -0.0431(3) 0.056(8) Uiso 0.449(8) 1 d PG A 2 C141 C 0.7148(7) 0.8374(4) -0.0396(3) 0.036(5) Uiso 0.449(8) 1 d PG A 2 C151 C 0.8428(7) 0.8204(5) -0.0580(3) 0.034(5) Uiso 0.449(8) 1 d PG A 2 C161 C 0.9853(9) 0.6924(7) -0.0946(5) 0.080(8) Uiso 0.449(8) 1 d PG A 2 H16D H 1.0041 0.6947 -0.1397 0.119 Uiso 0.449(8) 1 calc PR A 2 H16E H 0.9828 0.6345 -0.0788 0.119 Uiso 0.449(8) 1 calc PR A 2 H16F H 1.0492 0.7191 -0.0795 0.119 Uiso 0.449(8) 1 calc PR A 2 C171 C 0.7248(11) 0.6142(6) -0.0739(4) 0.083(8) Uiso 0.449(8) 1 d PG A 2 H17D H 0.7153 0.6102 -0.1165 0.124 Uiso 0.449(8) 1 calc PR A 2 H17E H 0.6498 0.5973 -0.0458 0.124 Uiso 0.449(8) 1 calc PR A 2 H17F H 0.7950 0.5779 -0.0661 0.124 Uiso 0.449(8) 1 calc PR A 2 C181 C 0.5192(8) 0.7543(7) -0.0277(4) 0.076(8) Uiso 0.449(8) 1 d PG A 2 H18D H 0.4851 0.7633 -0.0652 0.113 Uiso 0.449(8) 1 calc PR A 2 H18E H 0.4802 0.7948 0.0020 0.113 Uiso 0.449(8) 1 calc PR A 2 H18F H 0.5033 0.6982 -0.0098 0.113 Uiso 0.449(8) 1 calc PR A 2 C191 C 0.6526(9) 0.9190(5) -0.0198(3) 0.068(7) Uiso 0.449(8) 1 d PG A 2 H19D H 0.6309 0.9511 -0.0555 0.102 Uiso 0.449(8) 1 calc PR A 2 H19E H 0.7086 0.9497 -0.0020 0.102 Uiso 0.449(8) 1 calc PR A 2 H19F H 0.5777 0.9094 0.0110 0.102 Uiso 0.449(8) 1 calc PR A 2 C201 C 0.9407(9) 0.8807(6) -0.0611(4) 0.108(11) Uiso 0.449(8) 1 d PG A 2 H20D H 0.9596 0.9070 -0.1027 0.162 Uiso 0.449(8) 1 calc PR A 2 H20E H 1.0152 0.8514 -0.0513 0.162 Uiso 0.449(8) 1 calc PR A 2 H20F H 0.9112 0.9232 -0.0314 0.162 Uiso 0.449(8) 1 calc PR A 2 C21 C 0.7035(7) 0.9580(5) 0.1648(3) 0.030(4) Uiso 0.436(10) 1 d PR A 1 C22 C 0.7582(7) 0.9228(6) 0.2155(4) 0.034(5) Uiso 0.436(10) 1 d PR A 1 C23 C 0.6702(8) 0.8725(6) 0.2515(4) 0.024(4) Uiso 0.436(10) 1 d PR A 1 C24 C 0.5659(8) 0.8797(6) 0.2254(4) 0.024(5) Uiso 0.436(10) 1 d PR A 1 C25 C 0.5841(6) 0.9265(5) 0.1732(3) 0.034(5) Uiso 0.436(10) 1 d PR A 1 C26 C 0.7686(10) 1.0198(5) 0.1194(4) 0.079(8) Uiso 0.436(10) 1 d PR A 1 H26A H 0.7364 1.0757 0.1305 0.118 Uiso 0.436(10) 1 d PR A 1 H26B H 0.7553 1.0102 0.0782 0.118 Uiso 0.436(10) 1 d PR A 1 H26C H 0.8570 1.0142 0.1197 0.118 Uiso 0.436(10) 1 d PR A 1 C27 C 0.8720(19) 0.9450(14) 0.2308(10) 0.059(7) Uiso 0.436(10) 1 d P A 1 H27A H 0.8566 0.9949 0.2543 0.089 Uiso 0.436(10) 1 calc PR A 1 H27B H 0.9323 0.9558 0.1928 0.089 Uiso 0.436(10) 1 calc PR A 1 H27C H 0.9042 0.8994 0.2555 0.089 Uiso 0.436(10) 1 calc PR A 1 C28 C 0.683(2) 0.8340(13) 0.3138(10) 0.057(6) Uiso 0.436(10) 1 d P A 1 H28A H 0.6457 0.8722 0.3456 0.085 Uiso 0.436(10) 1 calc PR A 1 H28B H 0.7699 0.8224 0.3150 0.085 Uiso 0.436(10) 1 calc PR A 1 H28C H 0.6400 0.7822 0.3213 0.085 Uiso 0.436(10) 1 calc PR A 1 C29 C 0.4332(17) 0.8526(12) 0.2540(9) 0.041(5) Uiso 0.436(10) 1 d P A 1 H29A H 0.3878 0.8964 0.2791 0.061 Uiso 0.436(10) 1 calc PR A 1 H29B H 0.4385 0.8016 0.2800 0.061 Uiso 0.436(10) 1 calc PR A 1 H29C H 0.3900 0.8427 0.2210 0.061 Uiso 0.436(10) 1 calc PR A 1 C30 C 0.4885(19) 0.9557(13) 0.1343(10) 0.053(6) Uiso 0.436(10) 1 d P A 1 H30A H 0.4387 1.0032 0.1528 0.079 Uiso 0.436(10) 1 calc PR A 1 H30B H 0.4350 0.9107 0.1328 0.079 Uiso 0.436(10) 1 calc PR A 1 H30C H 0.5304 0.9720 0.0925 0.079 Uiso 0.436(10) 1 calc PR A 1 C211 C 0.7507(6) 0.9221(4) 0.2467(3) 0.040(4) Uiso 0.564(10) 1 d PG A 2 C221 C 0.6379(6) 0.8840(4) 0.2650(3) 0.037(4) Uiso 0.564(10) 1 d PG A 2 C231 C 0.5684(6) 0.9025(4) 0.2186(3) 0.045(5) Uiso 0.564(10) 1 d PG A 2 C241 C 0.8747(9) 1.0088(7) 0.1722(5) 0.117(9) Uiso 0.564(10) 1 d PG A 2 H24A H 0.8604 1.0661 0.1845 0.176 Uiso 0.564(10) 1 calc PR A 2 H24B H 0.9057 1.0086 0.1276 0.176 Uiso 0.564(10) 1 calc PR A 2 H24C H 0.9354 0.9798 0.1938 0.176 Uiso 0.564(10) 1 calc PR A 2 C251 C 0.6383(6) 0.9520(5) 0.1716(3) 0.040(4) Uiso 0.564(10) 1 d PG A 2 C261 C 0.7509(6) 0.9641(4) 0.1889(3) 0.029(3) Uiso 0.564(10) 1 d PG A 2 C271 C 0.8525(9) 0.9185(6) 0.2822(5) 0.054(5) Uiso 0.564(10) 1 d PG A 2 H27D H 0.8384 0.9635 0.3105 0.081 Uiso 0.564(10) 1 calc PR A 2 H27E H 0.9314 0.9245 0.2537 0.081 Uiso 0.564(10) 1 calc PR A 2 H27F H 0.8544 0.8652 0.3058 0.081 Uiso 0.564(10) 1 calc PR A 2 C281 C 0.5988(10) 0.8328(7) 0.3235(4) 0.061(5) Uiso 0.564(10) 1 d PG A 2 H28D H 0.5618 0.8691 0.3566 0.092 Uiso 0.564(10) 1 calc PR A 2 H28E H 0.6707 0.8014 0.3345 0.092 Uiso 0.564(10) 1 calc PR A 2 H28F H 0.5383 0.7943 0.3177 0.092 Uiso 0.564(10) 1 calc PR A 2 C291 C 0.4424(9) 0.8744(7) 0.2192(5) 0.058(5) Uiso 0.564(10) 1 d PG A 2 H29D H 0.3804 0.9127 0.2420 0.087 Uiso 0.564(10) 1 calc PR A 2 H29E H 0.4347 0.8187 0.2392 0.087 Uiso 0.564(10) 1 calc PR A 2 H29F H 0.4297 0.8734 0.1769 0.087 Uiso 0.564(10) 1 calc PR A 2 C301 C 0.5995(10) 0.9858(7) 0.1135(5) 0.080(6) Uiso 0.564(10) 1 d PG A 2 H30D H 0.5585 1.0409 0.1199 0.120 Uiso 0.564(10) 1 calc PR A 2 H30E H 0.5425 0.9489 0.1022 0.120 Uiso 0.564(10) 1 calc PR A 2 H30F H 0.6722 0.9898 0.0804 0.120 Uiso 0.564(10) 1 calc PR A 2 C61 C 0.3504(7) 0.4585(5) 0.3150(4) 0.090(12) Uiso 0.553(15) 1 d PG B 1 C62 C 0.4036(8) 0.4547(5) 0.3673(4) 0.055(6) Uiso 0.553(15) 1 d PG B 1 C63 C 0.5139(8) 0.4061(5) 0.3549(4) 0.055(5) Uiso 0.553(15) 1 d PG B 1 C64 C 0.5289(7) 0.3799(5) 0.2950(4) 0.062(5) Uiso 0.553(15) 1 d PG B 1 C65 C 0.4278(7) 0.4123(5) 0.2704(4) 0.063(6) Uiso 0.553(15) 1 d PG B 1 C66 C 0.2323(10) 0.5037(8) 0.3081(5) 0.049(5) Uiso 0.553(15) 1 d PG B 1 H66A H 0.2487 0.5593 0.2894 0.074 Uiso 0.553(15) 1 calc PR B 1 H66B H 0.1787 0.5081 0.3487 0.074 Uiso 0.553(15) 1 calc PR B 1 H66C H 0.1916 0.4736 0.2818 0.074 Uiso 0.553(15) 1 calc PR B 1 C67 C 0.3519(12) 0.4952(8) 0.4257(5) 0.076(6) Uiso 0.553(15) 1 d PG B 1 H67A H 0.3885 0.5486 0.4251 0.113 Uiso 0.553(15) 1 calc PR B 1 H67B H 0.3709 0.4596 0.4605 0.113 Uiso 0.553(15) 1 calc PR B 1 H67C H 0.2625 0.5040 0.4300 0.113 Uiso 0.553(15) 1 calc PR B 1 C68 C 0.6001(11) 0.3859(8) 0.3979(6) 0.064(6) Uiso 0.553(15) 1 d PG B 1 H68A H 0.6664 0.4244 0.3891 0.096 Uiso 0.553(15) 1 calc PR B 1 H68B H 0.6352 0.3291 0.3926 0.096 Uiso 0.553(15) 1 calc PR B 1 H68C H 0.5554 0.3909 0.4404 0.096 Uiso 0.553(15) 1 calc PR B 1 C69 C 0.6337(10) 0.3269(7) 0.2632(7) 0.080(7) Uiso 0.553(15) 1 d PG B 1 H69A H 0.6994 0.3619 0.2420 0.119 Uiso 0.553(15) 1 calc PR B 1 H69B H 0.6059 0.2950 0.2332 0.119 Uiso 0.553(15) 1 calc PR B 1 H69C H 0.6651 0.2889 0.2935 0.119 Uiso 0.553(15) 1 calc PR B 1 C70 C 0.4065(11) 0.3997(8) 0.2077(5) 0.054(5) Uiso 0.553(15) 1 d PG B 1 H70A H 0.4526 0.4392 0.1780 0.082 Uiso 0.553(15) 1 calc PR B 1 H70B H 0.3184 0.4086 0.2073 0.082 Uiso 0.553(15) 1 calc PR B 1 H70C H 0.4343 0.3431 0.1966 0.082 Uiso 0.553(15) 1 calc PR B 1 C611 C 0.3441(6) 0.4505(5) 0.3175(3) 0.014(6) Uiso 0.447(15) 1 d PG B 2 C621 C 0.3780(7) 0.4653(5) 0.3739(3) 0.027(5) Uiso 0.447(15) 1 d PG B 2 C631 C 0.4933(6) 0.4224(5) 0.3755(4) 0.033(5) Uiso 0.447(15) 1 d PG B 2 C641 C 0.5307(6) 0.3811(4) 0.3199(4) 0.030(4) Uiso 0.447(15) 1 d PG B 2 C651 C 0.4385(6) 0.3985(5) 0.2841(3) 0.036(5) Uiso 0.447(15) 1 d PG B 2 C661 C 0.2282(7) 0.4842(6) 0.2966(4) 0.119(14) Uiso 0.447(15) 1 d PG B 2 H66D H 0.2399 0.5403 0.2781 0.178 Uiso 0.447(15) 1 calc PR B 2 H66E H 0.1596 0.4855 0.3320 0.178 Uiso 0.447(15) 1 calc PR B 2 H66F H 0.2097 0.4486 0.2661 0.178 Uiso 0.447(15) 1 calc PR B 2 C671 C 0.3043(8) 0.5175(5) 0.4236(4) 0.043(5) Uiso 0.447(15) 1 d PG B 2 H67D H 0.3323 0.5739 0.4177 0.064 Uiso 0.447(15) 1 calc PR B 2 H67E H 0.3159 0.4937 0.4640 0.064 Uiso 0.447(15) 1 calc PR B 2 H67F H 0.2169 0.5186 0.4215 0.064 Uiso 0.447(15) 1 calc PR B 2 C681 C 0.5637(7) 0.4210(6) 0.4270(4) 0.047(6) Uiso 0.447(15) 1 d PG B 2 H68D H 0.6141 0.4692 0.4216 0.070 Uiso 0.447(15) 1 calc PR B 2 H68E H 0.6171 0.3702 0.4266 0.070 Uiso 0.447(15) 1 calc PR B 2 H68F H 0.5057 0.4227 0.4665 0.070 Uiso 0.447(15) 1 calc PR B 2 C691 C 0.6479(6) 0.3281(4) 0.3021(5) 0.063(7) Uiso 0.447(15) 1 d PG B 2 H69D H 0.7155 0.3634 0.2842 0.095 Uiso 0.447(15) 1 calc PR B 2 H69E H 0.6371 0.2894 0.2718 0.095 Uiso 0.447(15) 1 calc PR B 2 H69F H 0.6672 0.2969 0.3387 0.095 Uiso 0.447(15) 1 calc PR B 2 C701 C 0.4405(8) 0.3671(6) 0.2215(4) 0.080(8) Uiso 0.447(15) 1 d PG B 2 H70D H 0.4805 0.4065 0.1896 0.121 Uiso 0.447(15) 1 calc PR B 2 H70E H 0.3560 0.3612 0.2164 0.121 Uiso 0.447(15) 1 calc PR B 2 H70F H 0.4864 0.3133 0.2179 0.121 Uiso 0.447(15) 1 calc PR B 2 C1 C 1.1205(5) 0.6961(4) 0.0740(3) 0.046(4) Uiso 0.681(10) 1 d PR A 1 C2 C 1.0769(5) 0.6598(3) 0.1364(3) 0.038(4) Uiso 0.681(10) 1 d PR A 1 C3 C 1.0710(5) 0.7258(4) 0.1789(2) 0.037(3) Uiso 0.681(10) 1 d PR A 1 C4 C 1.1048(6) 0.7988(4) 0.1429(3) 0.038(3) Uiso 0.681(10) 1 d PR A 1 C5 C 1.1306(6) 0.7790(4) 0.0807(3) 0.037(3) Uiso 0.681(10) 1 d PR A 1 C6 C 1.1548(7) 0.6370(5) 0.0236(3) 0.047(4) Uiso 0.681(10) 1 d PR A 1 H6AA H 1.2430 0.6211 0.0179 0.070 Uiso 0.681(10) 1 d PR A 1 H6AB H 1.1364 0.6637 -0.0148 0.070 Uiso 0.681(10) 1 d PR A 1 H6AC H 1.1075 0.5876 0.0347 0.070 Uiso 0.681(10) 1 d PR A 1 C7 C 1.0610(11) 0.5738(7) 0.1634(6) 0.039(3) Uiso 0.681(10) 1 d P A 1 H7AA H 1.1419 0.5466 0.1654 0.058 Uiso 0.681(10) 1 calc PR A 1 H7AB H 1.0201 0.5429 0.1376 0.058 Uiso 0.681(10) 1 calc PR A 1 H7AC H 1.0107 0.5753 0.2050 0.058 Uiso 0.681(10) 1 calc PR A 1 C8 C 1.0546(12) 0.7214(9) 0.2470(6) 0.049(4) Uiso 0.681(10) 1 d P A 1 H8AA H 1.1337 0.7056 0.2589 0.074 Uiso 0.681(10) 1 calc PR A 1 H8AB H 0.9951 0.6802 0.2645 0.074 Uiso 0.681(10) 1 calc PR A 1 H8AC H 1.0241 0.7757 0.2625 0.074 Uiso 0.681(10) 1 calc PR A 1 C9 C 1.1389(13) 0.8843(8) 0.1619(7) 0.059(4) Uiso 0.681(10) 1 d P A 1 H9AA H 1.2214 0.8787 0.1717 0.089 Uiso 0.681(10) 1 calc PR A 1 H9AB H 1.0790 0.9017 0.1981 0.089 Uiso 0.681(10) 1 calc PR A 1 H9AC H 1.1376 0.9257 0.1278 0.089 Uiso 0.681(10) 1 calc PR A 1 C10 C 1.1912(14) 0.8351(10) 0.0235(7) 0.072(5) Uiso 0.681(10) 1 d P A 1 H10A H 1.2809 0.8307 0.0195 0.108 Uiso 0.681(10) 1 calc PR A 1 H10B H 1.1610 0.8927 0.0293 0.108 Uiso 0.681(10) 1 calc PR A 1 H10C H 1.1693 0.8167 -0.0138 0.108 Uiso 0.681(10) 1 calc PR A 1 C112 C 1.1466(9) 0.7562(6) 0.0668(4) 0.033(7) Uiso 0.319(10) 1 d PG A 2 C212 C 1.1101(9) 0.6755(6) 0.0853(4) 0.015(5) Uiso 0.319(10) 1 d PG A 2 C312 C 1.0764(8) 0.6702(5) 0.1500(4) 0.014(6) Uiso 0.319(10) 1 d PG A 2 C412 C 1.0919(9) 0.7477(6) 0.1715(4) 0.021(6) Uiso 0.319(10) 1 d PG A 2 C512 C 1.1353(9) 0.8009(6) 0.1200(5) 0.014(5) Uiso 0.319(10) 1 d PG A 2 C612 C 1.1897(12) 0.7889(8) 0.0020(5) 0.063(9) Uiso 0.319(10) 1 d PG A 2 H6BA H 1.2093 0.8468 0.0019 0.094 Uiso 0.319(10) 1 calc PR A 2 H6BB H 1.1246 0.7850 -0.0216 0.094 Uiso 0.319(10) 1 calc PR A 2 H6BC H 1.2634 0.7561 -0.0169 0.094 Uiso 0.319(10) 1 calc PR A 2 C712 C 1.1077(11) 0.6072(6) 0.0436(4) 0.100(14) Uiso 0.319(10) 1 d PG A 2 H7BA H 1.1903 0.5801 0.0330 0.151 Uiso 0.319(10) 1 calc PR A 2 H7BB H 1.0816 0.6302 0.0060 0.151 Uiso 0.319(10) 1 calc PR A 2 H7BC H 1.0498 0.5667 0.0645 0.151 Uiso 0.319(10) 1 calc PR A 2 C812 C 1.0318(8) 0.5954(5) 0.1891(4) 0.15(2) Uiso 0.319(10) 1 d PG A 2 H8BA H 1.1014 0.5648 0.2030 0.226 Uiso 0.319(10) 1 calc PR A 2 H8BB H 0.9941 0.5599 0.1649 0.226 Uiso 0.319(10) 1 calc PR A 2 H8BC H 0.9706 0.6127 0.2249 0.226 Uiso 0.319(10) 1 calc PR A 2 C912 C 1.0668(13) 0.7698(8) 0.2373(4) 0.083(12) Uiso 0.319(10) 1 d PG A 2 H9BA H 1.0374 0.7216 0.2638 0.125 Uiso 0.319(10) 1 calc PR A 2 H9BB H 1.0038 0.8155 0.2433 0.125 Uiso 0.319(10) 1 calc PR A 2 H9BC H 1.1427 0.7866 0.2479 0.125 Uiso 0.319(10) 1 calc PR A 2 C102 C 1.1644(10) 0.8893(7) 0.1217(5) 0.048(8) Uiso 0.319(10) 1 d PG A 2 H10D H 1.1929 0.9121 0.0796 0.071 Uiso 0.319(10) 1 calc PR A 2 H10E H 1.2291 0.8925 0.1456 0.071 Uiso 0.319(10) 1 calc PR A 2 H10F H 1.0902 0.9213 0.1409 0.071 Uiso 0.319(10) 1 calc PR A 2 C41 C 0.2562(7) 0.0525(5) 0.3004(4) 0.036(8) Uiso 0.515(9) 1 d PR B 1 C42 C 0.3707(8) 0.0519(5) 0.3281(4) 0.051(5) Uiso 0.515(9) 1 d PR B 1 C43 C 0.4551(7) 0.1001(5) 0.2892(4) 0.039(4) Uiso 0.515(9) 1 d PR B 1 C44 C 0.4073(7) 0.1312(5) 0.2381(3) 0.054(5) Uiso 0.515(9) 1 d PR B 1 C45 C 0.2901(8) 0.1025(5) 0.2466(4) 0.040(5) Uiso 0.515(9) 1 d PR B 1 C46 C 0.1525(8) -0.0012(6) 0.3167(5) 0.064(6) Uiso 0.515(9) 1 d PR B 1 H46A H 0.1707 -0.0508 0.2930 0.095 Uiso 0.515(9) 1 d PR B 1 H46B H 0.0781 0.0287 0.3072 0.095 Uiso 0.515(9) 1 d PR B 1 H46C H 0.1395 -0.0173 0.3608 0.095 Uiso 0.515(9) 1 d PR B 1 C47 C 0.390(2) -0.0071(14) 0.3818(10) 0.084(7) Uiso 0.515(9) 1 d P B 1 H47A H 0.4270 -0.0601 0.3663 0.126 Uiso 0.515(9) 1 calc PR B 1 H47B H 0.3105 -0.0160 0.4091 0.126 Uiso 0.515(9) 1 calc PR B 1 H47C H 0.4449 0.0167 0.4047 0.126 Uiso 0.515(9) 1 calc PR B 1 C48 C 0.593(2) 0.0996(14) 0.2967(11) 0.086(7) Uiso 0.515(9) 1 d P B 1 H48A H 0.6427 0.0583 0.2707 0.129 Uiso 0.515(9) 1 calc PR B 1 H48B H 0.5982 0.0858 0.3398 0.129 Uiso 0.515(9) 1 calc PR B 1 H48C H 0.6245 0.1545 0.2843 0.129 Uiso 0.515(9) 1 calc PR B 1 C49 C 0.483(2) 0.1720(13) 0.1828(10) 0.081(7) Uiso 0.515(9) 1 d P B 1 H49A H 0.5167 0.1304 0.1530 0.121 Uiso 0.515(9) 1 calc PR B 1 H49B H 0.5507 0.1984 0.1948 0.121 Uiso 0.515(9) 1 calc PR B 1 H49C H 0.4316 0.2139 0.1642 0.121 Uiso 0.515(9) 1 calc PR B 1 C50 C 0.2185(19) 0.1145(12) 0.1940(9) 0.066(6) Uiso 0.515(9) 1 d P B 1 H50A H 0.2431 0.0697 0.1659 0.100 Uiso 0.515(9) 1 calc PR B 1 H50B H 0.2366 0.1677 0.1716 0.100 Uiso 0.515(9) 1 calc PR B 1 H50C H 0.1301 0.1137 0.2110 0.100 Uiso 0.515(9) 1 calc PR B 1 C413 C 0.2553(6) 0.0525(4) 0.2920(3) 0.049(10) Uiso 0.485(9) 1 d PG B 2 C423 C 0.3228(6) 0.0322(4) 0.3390(3) 0.030(4) Uiso 0.485(9) 1 d PG B 2 C433 C 0.4346(6) 0.0721(4) 0.3232(3) 0.032(4) Uiso 0.485(9) 1 d PG B 2 C443 C 0.4361(5) 0.1171(3) 0.2665(3) 0.040(4) Uiso 0.485(9) 1 d PG B 2 C453 C 0.3253(6) 0.1050(4) 0.2472(3) 0.051(6) Uiso 0.485(9) 1 d PG B 2 C463 C 0.1310(7) 0.0234(5) 0.2901(4) 0.050(5) Uiso 0.485(9) 1 d PG B 2 H46D H 0.1402 -0.0325 0.2750 0.076 Uiso 0.485(9) 1 calc PR B 2 H46E H 0.0915 0.0610 0.2624 0.076 Uiso 0.485(9) 1 calc PR B 2 H46F H 0.0799 0.0227 0.3315 0.076 Uiso 0.485(9) 1 calc PR B 2 C473 C 0.2829(7) -0.0223(5) 0.3958(3) 0.048(5) Uiso 0.485(9) 1 d PG B 2 H47D H 0.3130 -0.0795 0.3879 0.073 Uiso 0.485(9) 1 calc PR B 2 H47E H 0.1928 -0.0194 0.4069 0.073 Uiso 0.485(9) 1 calc PR B 2 H47F H 0.3167 -0.0035 0.4297 0.073 Uiso 0.485(9) 1 calc PR B 2 C483 C 0.5342(6) 0.0675(4) 0.3602(4) 0.060(6) Uiso 0.485(9) 1 d PG B 2 H48D H 0.5862 0.0166 0.3520 0.090 Uiso 0.485(9) 1 calc PR B 2 H48E H 0.4971 0.0674 0.4041 0.090 Uiso 0.485(9) 1 calc PR B 2 H48F H 0.5845 0.1155 0.3488 0.090 Uiso 0.485(9) 1 calc PR B 2 C493 C 0.5377(5) 0.1687(3) 0.2326(3) 0.068(6) Uiso 0.485(9) 1 d PG B 2 H49D H 0.6014 0.1331 0.2082 0.102 Uiso 0.485(9) 1 calc PR B 2 H49E H 0.5735 0.1963 0.2622 0.102 Uiso 0.485(9) 1 calc PR B 2 H49F H 0.5045 0.2104 0.2052 0.102 Uiso 0.485(9) 1 calc PR B 2 C503 C 0.2885(7) 0.1415(4) 0.1892(3) 0.061(6) Uiso 0.485(9) 1 d PG B 2 H50D H 0.3122 0.1021 0.1567 0.091 Uiso 0.485(9) 1 calc PR B 2 H50E H 0.3300 0.1929 0.1763 0.091 Uiso 0.485(9) 1 calc PR B 2 H50F H 0.1991 0.1532 0.1966 0.091 Uiso 0.485(9) 1 calc PR B 2 C31 C 0.4989(4) 0.6171(2) 0.1622(2) 0.053(2) Uiso 1 1 d R . . C32 C 0.5480(4) 0.6206(2) 0.21817(19) 0.043(2) Uiso 1 1 d R A . C33 C 0.6604(4) 0.5743(3) 0.2099(2) 0.048(2) Uiso 1 1 d R . . C34 C 0.6824(4) 0.5395(2) 0.1543(2) 0.051(2) Uiso 1 1 d R A . C35 C 0.5838(4) 0.5633(2) 0.12414(18) 0.059(3) Uiso 1 1 d R A . C36 C 0.3776(4) 0.6517(3) 0.1512(3) 0.092(4) Uiso 1 1 d R A . H36A H 0.3153 0.6113 0.1662 0.7(3) Uiso 1 1 d R . . H36B H 0.3823 0.6641 0.1070 0.11(4) Uiso 1 1 d R . . H36C H 0.3549 0.7026 0.1731 0.014(16) Uiso 1 1 d R . . C37 C 0.4803(10) 0.6539(7) 0.2769(5) 0.071(3) Uiso 1 1 d . . . H37A H 0.4317 0.6107 0.3013 0.5(2) Uiso 1 1 calc R A . H37B H 0.4253 0.7011 0.2680 0.04(2) Uiso 1 1 calc R . . H37C H 0.5392 0.6718 0.3001 0.05(2) Uiso 1 1 calc R . . C38 C 0.7352(11) 0.5563(7) 0.2615(5) 0.075(3) Uiso 1 1 d . A . H38A H 0.7082 0.5056 0.2855 2.0(15) Uiso 1 1 calc R . . H38B H 0.7218 0.6027 0.2885 0.08(3) Uiso 1 1 calc R . . H38C H 0.8229 0.5492 0.2432 0.24(9) Uiso 1 1 calc R . . C39 C 0.7908(11) 0.4778(7) 0.1291(6) 0.083(4) Uiso 1 1 d . . . H39A H 0.7686 0.4212 0.1429 1.5(11) Uiso 1 1 calc R A . H39B H 0.8640 0.4901 0.1445 0.14(5) Uiso 1 1 calc R . . H39C H 0.8082 0.4830 0.0840 0.11(4) Uiso 1 1 calc R . . C40 C 0.5714(12) 0.5304(8) 0.0642(6) 0.094(4) Uiso 1 1 d . . . H40A H 0.5276 0.4792 0.0723 0.23(8) Uiso 1 1 calc R A . H40B H 0.6535 0.5190 0.0393 0.07(3) Uiso 1 1 calc R . . H40C H 0.5252 0.5716 0.0420 0.03(2) Uiso 1 1 calc R . . C71 C -0.0654(9) 0.3407(6) 0.3846(5) 0.059(3) Uiso 1 1 d . . . C72 C -0.1097(11) 0.2756(7) 0.4276(6) 0.078(3) Uiso 1 1 d . B . C73 C -0.1096(10) 0.2097(7) 0.3947(5) 0.073(3) Uiso 1 1 d . . . C74 C -0.0730(9) 0.2278(6) 0.3346(5) 0.063(3) Uiso 1 1 d . B . C75 C -0.0446(9) 0.3121(6) 0.3261(5) 0.060(3) Uiso 1 1 d . B . C76 C -0.0653(15) 0.4313(9) 0.4039(8) 0.118(5) Uiso 1 1 d . B . H76A H -0.1428 0.4613 0.3990 1.3(8) Uiso 1 1 calc R . . H76B H 0.0038 0.4589 0.3778 0.18(7) Uiso 1 1 calc R . . H76C H -0.0569 0.4306 0.4470 0.11(4) Uiso 1 1 calc R . . C77 C -0.1713(17) 0.2907(13) 0.4867(9) 0.195(9) Uiso 1 1 d . . . H77A H -0.2598 0.2990 0.4873 2.0(16) Uiso 1 1 calc R B . H77B H -0.1414 0.3405 0.5001 0.000(13) Uiso 1 1 calc R . . H77C H -0.1564 0.2433 0.5147 0.016(17) Uiso 1 1 calc R . . C78 C -0.1624(17) 0.1247(10) 0.4198(9) 0.141(6) Uiso 1 1 d . B . H78A H -0.2515 0.1278 0.4214 0.6(3) Uiso 1 1 calc R . . H78B H -0.1459 0.1115 0.4612 0.17(6) Uiso 1 1 calc R . . H78C H -0.1231 0.0815 0.3925 0.09(4) Uiso 1 1 calc R . . C79 C -0.0742(15) 0.1794(9) 0.2804(7) 0.111(5) Uiso 1 1 d . . . H79A H -0.1566 0.1848 0.2704 0.16(6) Uiso 1 1 calc R B . H79B H -0.0526 0.1210 0.2898 0.21(8) Uiso 1 1 calc R . . H79C H -0.0143 0.2004 0.2451 0.09(3) Uiso 1 1 calc R . . C80 C -0.0062(12) 0.3622(8) 0.2689(6) 0.088(4) Uiso 1 1 d . . . H80A H -0.0790 0.3832 0.2526 2.0(16) Uiso 1 1 calc R B . H80B H 0.0476 0.3281 0.2386 0.08(3) Uiso 1 1 calc R . . H80C H 0.0385 0.4088 0.2772 0.27(10) Uiso 1 1 calc R . . C51 C 0.1696(9) 0.2789(6) 0.5622(4) 0.055(3) Uiso 1 1 d . . . C52 C 0.1554(9) 0.1947(6) 0.5563(4) 0.054(2) Uiso 1 1 d . B . C54 C 0.3580(13) 0.2219(8) 0.5312(6) 0.094(4) Uiso 1 1 d . . . C55 C 0.2954(10) 0.2909(7) 0.5457(5) 0.069(3) Uiso 1 1 d . B . C53 C 0.2731(9) 0.1579(6) 0.5342(5) 0.063(3) Uiso 1 1 d . B . C56 C 0.0684(12) 0.3400(8) 0.5900(6) 0.095(4) Uiso 1 1 d . B . H56A H 0.0597 0.3363 0.6349 0.18(7) Uiso 1 1 calc R . . H56B H -0.0092 0.3273 0.5791 0.11(4) Uiso 1 1 calc R . . H56C H 0.0891 0.3962 0.5741 0.08(3) Uiso 1 1 calc R . . C57 C 0.0432(13) 0.1452(9) 0.5767(7) 0.101(4) Uiso 1 1 d . . . H57A H 0.0318 0.1316 0.6211 0.9(4) Uiso 1 1 calc R B . H57B H 0.0542 0.0940 0.5548 0.6(2) Uiso 1 1 calc R . . H57C H -0.0294 0.1778 0.5676 0.09(3) Uiso 1 1 calc R . . C60 C 0.3460(15) 0.3731(9) 0.5610(7) 0.114(5) Uiso 1 1 d . . . H60A H 0.3574 0.3689 0.6038 1.0(6) Uiso 1 1 calc R B . H60B H 0.2871 0.4195 0.5554 0.06(3) Uiso 1 1 calc R . . H60C H 0.4251 0.3824 0.5335 0.15(5) Uiso 1 1 calc R . . C59 C 0.5008(15) 0.2104(12) 0.5184(8) 0.143(6) Uiso 1 1 d . B . H59A H 0.5291 0.1994 0.5574 2.0(18) Uiso 1 1 calc R . . H59B H 0.5361 0.2608 0.4974 0.9(6) Uiso 1 1 calc R . . H59C H 0.5273 0.1637 0.4922 0.04(2) Uiso 1 1 calc R . . C58 C 0.3122(14) 0.0705(8) 0.5290(7) 0.108(5) Uiso 1 1 d . . . H58A H 0.3182 0.0454 0.5698 1.3(8) Uiso 1 1 calc R B . H58B H 0.3928 0.0652 0.5015 0.10(4) Uiso 1 1 calc R . . H58C H 0.2519 0.0423 0.5124 0.000(13) 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 0.0306(10) 0.0283(13) 0.0377(9) 0.0010(8) -0.0089(6) 0.0032(8) Al11 0.019(3) 0.019(3) 0.019(3) -0.0012(10) -0.0038(11) -0.0016(10) Ru2 0.0247(10) 0.0264(15) 0.0499(11) -0.0120(11) -0.0179(8) 0.0028(12) Al21 0.053(12) 0.051(14) 0.097(15) -0.037(7) -0.010(8) -0.026(6) Al1 0.024(2) 0.024(2) 0.025(2) -0.0015(10) -0.0051(10) 0.0003(10) Ru11 0.0457(17) 0.0417(14) 0.0502(18) 0.0074(11) -0.0210(12) -0.0143(11) Al2 0.0154(18) 0.0146(19) 0.0160(19) -0.0006(10) -0.0021(10) -0.0009(10) Ru21 0.0412(13) 0.0373(18) 0.064(2) -0.0170(13) -0.0026(12) 0.0027(11) Ru3 0.0411(16) 0.0338(13) 0.045(2) 0.0095(16) -0.0100(14) -0.0097(10) Al31 0.056(11) 0.086(17) 0.046(12) -0.031(8) 0.015(7) -0.011(8) Ru4 0.0448(14) 0.0369(18) 0.0701(19) -0.0169(11) -0.0189(10) 0.0056(10) Al41 0.017(3) 0.017(3) 0.017(3) -0.0002(10) -0.0035(11) 0.0004(10) Al3 0.088(18) 0.083(16) 0.122(16) 0.010(9) -0.056(11) -0.012(9) Ru31 0.0352(14) 0.0315(13) 0.0598(17) 0.0116(11) -0.0171(12) -0.0127(12) Al4 0.037(4) 0.037(4) 0.037(4) -0.0025(10) -0.0079(12) -0.0026(10) Ru41 0.0296(11) 0.0290(15) 0.0567(19) -0.0023(13) -0.0128(10) 0.0009(9) _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 Al2 2.263(9) . ? Ru1 C31 2.278(5) . ? Ru1 C32 2.308(5) . ? Ru1 C33 2.335(5) . ? Ru1 C35 2.349(5) . ? Ru1 C34 2.371(5) . ? Ru1 Al1 2.377(11) . ? Ru1 Ru2 3.142(5) . ? Al11 C34 2.072(14) . ? Al11 C33 2.085(15) . ? Al11 C35 2.213(16) . ? Al11 C32 2.250(16) . ? Al11 C31 2.297(16) . ? Al11 Ru11 2.599(16) . ? Al11 Ru21 2.781(15) . ? Al11 Al21 2.86(3) . ? Ru2 C5 2.178(7) . ? Ru2 C4 2.234(8) . ? Ru2 C2 2.263(6) . ? Ru2 C1 2.271(7) . ? Ru2 C3 2.278(7) . ? Ru2 Al2 2.337(11) . ? Ru2 Al1 2.394(10) . ? Al21 C212 2.27(3) . ? Al21 C312 2.30(3) . ? Al21 C112 2.50(3) . ? Al21 Ru11 2.52(3) . ? Al21 Ru21 2.55(3) . ? Al1 C11 2.196(18) . ? Al1 C15 2.303(17) . ? Al1 C12 2.41(2) . ? Al1 Al2 2.736(13) . ? Ru11 C151 2.345(8) . ? Ru11 C141 2.357(8) . ? Ru11 C111 2.392(9) . ? Ru11 C131 2.411(8) . ? Ru11 C121 2.433(9) . ? Al2 C23 2.344(12) . ? Al2 C22 2.370(12) . ? Al2 C21 2.441(11) . ? Al2 C24 2.444(12) . ? Al2 C25 2.466(12) . ? Ru21 C251 2.270(8) . ? Ru21 C231 2.303(8) . ? Ru21 C261 2.368(8) . ? Ru21 C221 2.419(7) . ? Ru21 C211 2.457(7) . ? Ru3 C55 2.231(13) . ? Ru3 C54 2.274(15) . ? Ru3 C51 2.274(12) . ? Ru3 C53 2.275(11) . ? Ru3 C52 2.321(11) . ? Ru3 Al3 2.56(3) . ? Ru3 Al4 2.706(14) . ? Al31 Ru41 2.34(4) . ? Al31 C53 2.37(3) . ? Al31 Ru31 2.38(3) . ? Al31 C54 2.42(4) . ? Al31 C55 2.47(4) . ? Al31 C52 2.49(4) . ? Al31 Al41 2.73(5) . ? Ru4 C42 2.211(10) . ? Ru4 C41 2.268(9) . ? Ru4 C43 2.268(9) . ? Ru4 C45 2.293(9) . ? Ru4 C44 2.357(8) . ? Ru4 Al4 2.533(14) . ? Ru4 Al3 2.70(3) . ? Al41 Ru41 2.31(2) . ? Al41 C443 2.39(2) . ? Al41 C453 2.43(2) . ? Al41 Ru31 2.46(2) . ? Al41 C433 2.49(2) . ? Al3 C61 2.21(3) . ? Al3 C62 2.24(3) . ? Al3 C65 2.40(3) . ? Al3 C63 2.43(3) . ? Al3 Al4 2.92(3) . ? Ru31 C651 2.161(9) . ? Ru31 C611 2.264(10) . ? Ru31 C641 2.270(8) . ? Ru31 C621 2.427(9) . ? Ru31 C631 2.430(8) . ? Ru31 Ru41 3.160(6) . ? Al4 C71 2.078(16) . ? Al4 C75 2.141(16) . ? Al4 C72 2.282(18) . ? Al4 C74 2.301(17) . ? Al4 C73 2.362(18) . ? Ru41 C72 2.279(12) . ? Ru41 C71 2.297(10) . ? Ru41 C73 2.322(12) . ? Ru41 C74 2.426(11) . ? Ru41 C75 2.437(11) . ? C11 C12 1.30(2) . ? C11 C15 1.47(2) . ? C11 C16 1.54(2) . ? C12 C13 1.53(2) . ? C12 C17 1.56(2) . ? C13 C14 1.40(2) . ? C13 C18 1.53(2) . ? C14 C15 1.39(2) . ? C14 C19 1.50(2) . ? C15 C20 1.49(2) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C111 C121 1.412(2) . ? C111 C151 1.412(2) . ? C111 C161 1.501(2) . ? C121 C131 1.412(2) . ? C121 C171 1.501(2) . ? C131 C141 1.412(2) . ? C131 C181 1.501(2) . ? C141 C151 1.412(2) . ? C141 C191 1.501(2) . ? C151 C201 1.501(2) . ? C161 H16D 0.9800 . ? C161 H16E 0.9800 . ? C161 H16F 0.9800 . ? C171 H17D 0.9800 . ? C171 H17E 0.9800 . ? C171 H17F 0.9800 . ? C181 H18D 0.9800 . ? C181 H18E 0.9800 . ? C181 H18F 0.9800 . ? C191 H19D 0.9800 . ? C191 H19E 0.9800 . ? C191 H19F 0.9800 . ? C201 H20D 0.9800 . ? C201 H20E 0.9800 . ? C201 H20F 0.9800 . ? C21 C25 1.426(2) . ? C21 C22 1.449(2) . ? C21 C26 1.489(2) . ? C22 C23 1.404(2) . ? C22 C27 1.45(2) . ? C23 C24 1.389(2) . ? C23 C28 1.50(2) . ? C24 C25 1.330(2) . ? C24 C29 1.565(19) . ? C25 C30 1.53(2) . ? C26 H26A 0.9802 . ? C26 H26B 0.9802 . ? C26 H26C 0.9801 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C211 C221 1.410(4) . ? C211 C261 1.410(4) . ? C211 C271 1.498(4) . ? C221 C231 1.409(4) . ? C221 C281 1.498(4) . ? C231 C251 1.410(4) . ? C231 C291 1.498(4) . ? C241 C261 1.566(4) . ? C241 H26C 1.2147 . ? C241 H24A 0.9800 . ? C241 H24B 0.9800 . ? C241 H24C 0.9800 . ? C251 C261 1.410(4) . ? C251 C301 1.498(4) . ? C271 H27D 0.9800 . ? C271 H27E 0.9800 . ? C271 H27F 0.9800 . ? C281 H28D 0.9800 . ? C281 H28E 0.9800 . ? C281 H28F 0.9800 . ? C291 H29D 0.9800 . ? C291 H29E 0.9800 . ? C291 H29F 0.9800 . ? C301 H30D 0.9800 . ? C301 H30E 0.9800 . ? C301 H30F 0.9800 . ? C61 C62 1.399(4) . ? C61 C65 1.399(4) . ? C61 C66 1.487(4) . ? C62 C63 1.399(4) . ? C62 C67 1.487(4) . ? C63 C64 1.399(4) . ? C63 C68 1.487(4) . ? C64 C65 1.399(4) . ? C64 C69 1.487(4) . ? C65 C70 1.486(4) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C611 C651 1.4187(13) . ? C611 C621 1.4188(13) . ? C611 C661 1.5082(14) . ? C621 C631 1.4188(13) . ? C621 C671 1.5078(14) . ? C631 C641 1.4185(13) . ? C631 C681 1.5081(14) . ? C641 C651 1.4190(13) . ? C641 C691 1.5081(14) . ? C651 C701 1.5078(14) . ? C661 H66D 0.9800 . ? C661 H66E 0.9800 . ? C661 H66F 0.9800 . ? C671 H67D 0.9800 . ? C671 H67E 0.9800 . ? C671 H67F 0.9800 . ? C681 H68D 0.9800 . ? C681 H68E 0.9800 . ? C681 H68F 0.9800 . ? C691 H69D 0.9800 . ? C691 H69E 0.9800 . ? C691 H69F 0.9800 . ? C701 H70D 0.9800 . ? C701 H70E 0.9800 . ? C701 H70F 0.9800 . ? C1 C5 1.3774(13) . ? C1 C2 1.4710(13) . ? C1 C6 1.4969(14) . ? C2 C3 1.4648(13) . ? C2 C7 1.489(12) . ? C3 C4 1.4128(13) . ? C3 C8 1.484(13) . ? C4 C5 1.4086(13) . ? C4 C9 1.568(14) . ? C5 C10 1.575(16) . ? C6 H6AA 0.9800 . ? C6 H6AB 0.9802 . ? C6 H6AC 0.9800 . ? C7 H7AA 0.9800 . ? C7 H7AB 0.9800 . ? C7 H7AC 0.9800 . ? C8 H8AA 0.9800 . ? C8 H8AB 0.9800 . ? C8 H8AC 0.9800 . ? C9 H9AA 0.9800 . ? C9 H9AB 0.9800 . ? C9 H9AC 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C112 C512 1.4080(11) . ? C112 C212 1.4083(11) . ? C112 C612 1.4969(12) . ? C212 C312 1.4079(11) . ? C212 C712 1.4970(12) . ? C312 C412 1.4083(11) . ? C312 C812 1.4968(12) . ? C412 C512 1.4082(12) . ? C412 C912 1.4966(12) . ? C512 C102 1.4971(12) . ? C612 H6BA 0.9800 . ? C612 H6BB 0.9800 . ? C612 H6BC 0.9800 . ? C712 H6AA 1.5229 . ? C712 H6AB 1.5281 . ? C712 H6AC 0.3873 . ? C712 H7BA 0.9800 . ? C712 H7BB 0.9800 . ? C712 H7BC 0.9800 . ? C812 H8BA 0.9800 . ? C812 H8BB 0.9800 . ? C812 H8BC 0.9800 . ? C912 H9BA 0.9800 . ? C912 H9BB 0.9800 . ? C912 H9BC 0.9800 . ? C102 H10D 0.9800 . ? C102 H10E 0.9800 . ? C102 H10F 0.9800 . ? C41 C45 1.4007(11) . ? C41 C46 1.4645(12) . ? C41 C42 1.5176(12) . ? C42 C43 1.3863(11) . ? C42 C47 1.52(2) . ? C43 C44 1.3959(11) . ? C43 C48 1.57(2) . ? C44 C45 1.3856(11) . ? C44 C49 1.49(2) . ? C45 C50 1.53(2) . ? C46 H46A 0.9802 . ? C46 H46B 0.9801 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C413 C453 1.4103(11) . ? C413 C423 1.4104(11) . ? C413 C463 1.4992(11) . ? C423 C433 1.4102(11) . ? C423 C473 1.4991(11) . ? C433 C443 1.4101(11) . ? C433 C483 1.4991(11) . ? C443 C453 1.4104(11) . ? C443 C493 1.4992(11) . ? C453 C503 1.4994(11) . ? C463 H46A 1.2556 . ? C463 H46B 0.6365 . ? C463 H46D 0.9800 . ? C463 H46E 0.9800 . ? C463 H46F 0.9800 . ? C473 H47D 0.9800 . ? C473 H47E 0.9800 . ? C473 H47F 0.9800 . ? C483 H48D 0.9800 . ? C483 H48E 0.9800 . ? C483 H48F 0.9800 . ? C493 H49D 0.9800 . ? C493 H49E 0.9800 . ? C493 H49F 0.9800 . ? C503 H50D 0.9800 . ? C503 H50E 0.9800 . ? C503 H50F 0.9800 . ? C31 C35 1.4263(11) . ? C31 C32 1.4600(11) . ? C31 C36 1.4811(11) . ? C32 C33 1.3964(11) . ? C32 C37 1.486(10) . ? C33 C34 1.3626(10) . ? C33 C38 1.545(12) . ? C34 C35 1.4118(11) . ? C34 C39 1.550(11) . ? C35 C40 1.501(11) . ? C36 H36A 0.9800 . ? C36 H36B 0.9802 . ? C36 H36C 0.9801 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C71 C75 1.380(13) . ? C71 C72 1.421(14) . ? C71 C76 1.558(15) . ? C72 C73 1.336(14) . ? C72 C77 1.383(19) . ? C73 C74 1.334(14) . ? C73 C78 1.560(17) . ? C74 C75 1.416(13) . ? C74 C79 1.485(15) . ? C75 C80 1.466(15) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C51 C55 1.395(13) . ? C51 C52 1.404(12) . ? C51 C56 1.509(14) . ? C52 C53 1.408(13) . ? C52 C57 1.506(15) . ? C54 C55 1.301(15) . ? C54 C53 1.440(15) . ? C54 C59 1.554(19) . ? C55 C60 1.566(16) . ? C53 C58 1.459(14) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? 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 Al2 Ru1 C31 135.3(3) . . ? Al2 Ru1 C32 113.8(3) . . ? C31 Ru1 C32 37.12(8) . . ? Al2 Ru1 C33 120.3(3) . . ? C31 Ru1 C33 59.86(13) . . ? C32 Ru1 C33 35.00(8) . . ? Al2 Ru1 C35 171.2(3) . . ? C31 Ru1 C35 35.86(8) . . ? C32 Ru1 C35 59.05(13) . . ? C33 Ru1 C35 57.60(12) . . ? Al2 Ru1 C34 148.0(3) . . ? C31 Ru1 C34 59.30(13) . . ? C32 Ru1 C34 57.73(12) . . ? C33 Ru1 C34 33.65(8) . . ? C35 Ru1 C34 34.80(8) . . ? Al2 Ru1 Al1 72.2(4) . . ? C31 Ru1 Al1 137.4(3) . . ? C32 Ru1 Al1 173.7(3) . . ? C33 Ru1 Al1 144.0(3) . . ? C35 Ru1 Al1 114.8(3) . . ? C34 Ru1 Al1 118.1(3) . . ? Al2 Ru1 Ru2 47.9(3) . . ? C31 Ru1 Ru2 171.33(16) . . ? C32 Ru1 Ru2 135.98(16) . . ? C33 Ru1 Ru2 111.49(14) . . ? C35 Ru1 Ru2 140.61(17) . . ? C34 Ru1 Ru2 113.51(14) . . ? Al1 Ru1 Ru2 49.0(2) . . ? C34 Al11 C33 38.3(3) . . ? C34 Al11 C35 38.3(3) . . ? C33 Al11 C35 63.3(4) . . ? C34 Al11 C32 62.9(4) . . ? C33 Al11 C32 37.3(3) . . ? C35 Al11 C32 61.9(4) . . ? C34 Al11 C31 63.3(4) . . ? C33 Al11 C31 63.2(4) . . ? C35 Al11 C31 36.8(3) . . ? C32 Al11 C31 37.4(3) . . ? C34 Al11 Ru11 125.5(7) . . ? C33 Al11 Ru11 161.5(7) . . ? C35 Al11 Ru11 109.9(6) . . ? C32 Al11 Ru11 157.1(6) . . ? C31 Al11 Ru11 122.8(6) . . ? C34 Al11 Ru21 154.7(7) . . ? C33 Al11 Ru21 118.4(7) . . ? C35 Al11 Ru21 157.3(6) . . ? C32 Al11 Ru21 104.7(6) . . ? C31 Al11 Ru21 121.4(5) . . ? Ru11 Al11 Ru21 75.0(4) . . ? C34 Al11 Al21 122.3(8) . . ? C33 Al11 Al21 120.9(8) . . ? C35 Al11 Al21 147.4(9) . . ? C32 Al11 Al21 143.4(9) . . ? C31 Al11 Al21 174.4(8) . . ? Ru11 Al11 Al21 54.7(7) . . ? Ru21 Al11 Al21 53.8(7) . . ? C5 Ru2 C4 37.22(12) . . ? C5 Ru2 C2 61.50(17) . . ? C4 Ru2 C2 62.00(17) . . ? C5 Ru2 C1 36.00(10) . . ? C4 Ru2 C1 61.82(17) . . ? C2 Ru2 C1 37.86(10) . . ? C5 Ru2 C3 61.40(18) . . ? C4 Ru2 C3 36.48(12) . . ? C2 Ru2 C3 37.63(10) . . ? C1 Ru2 C3 62.52(16) . . ? C5 Ru2 Al2 151.0(4) . . ? C4 Ru2 Al2 123.2(3) . . ? C2 Ru2 Al2 137.9(3) . . ? C1 Ru2 Al2 172.9(4) . . ? C3 Ru2 Al2 117.9(3) . . ? C5 Ru2 Al1 121.2(3) . . ? C4 Ru2 Al1 156.3(4) . . ? C2 Ru2 Al1 122.9(4) . . ? C1 Ru2 Al1 106.6(3) . . ? C3 Ru2 Al1 159.3(4) . . ? Al2 Ru2 Al1 70.7(3) . . ? C5 Ru2 Ru1 162.1(3) . . ? C4 Ru2 Ru1 155.1(2) . . ? C2 Ru2 Ru1 109.4(2) . . ? C1 Ru2 Ru1 127.3(3) . . ? C3 Ru2 Ru1 122.0(2) . . ? Al2 Ru2 Ru1 45.9(2) . . ? Al1 Ru2 Ru1 48.6(3) . . ? C212 Al21 C312 35.8(4) . . ? C212 Al21 C112 33.9(5) . . ? C312 Al21 C112 56.5(7) . . ? C212 Al21 Ru11 117.6(14) . . ? C312 Al21 Ru11 145.1(14) . . ? C112 Al21 Ru11 117.7(14) . . ? C212 Al21 Ru21 161.8(14) . . ? C312 Al21 Ru21 127.1(14) . . ? C112 Al21 Ru21 141.5(13) . . ? Ru11 Al21 Ru21 80.4(8) . . ? C212 Al21 Al11 124.9(12) . . ? C312 Al21 Al11 113.0(12) . . ? C112 Al21 Al11 157.1(13) . . ? Ru11 Al21 Al11 57.3(7) . . ? Ru21 Al21 Al11 61.5(7) . . ? C11 Al1 C15 38.2(6) . . ? C11 Al1 Ru1 153.9(6) . . ? C15 Al1 Ru1 139.0(5) . . ? C11 Al1 Ru2 122.0(6) . . ? C15 Al1 Ru2 122.1(6) . . ? Ru1 Al1 Ru2 82.4(3) . . ? C11 Al1 C12 32.4(6) . . ? C15 Al1 C12 57.3(6) . . ? Ru1 Al1 C12 121.8(6) . . ? Ru2 Al1 C12 145.3(7) . . ? C11 Al1 Al2 148.7(7) . . ? C15 Al1 Al2 113.4(6) . . ? Ru1 Al1 Al2 52.0(3) . . ? Ru2 Al1 Al2 53.7(3) . . ? C12 Al1 Al2 160.7(7) . . ? C151 Ru11 C141 34.94(11) . . ? C151 Ru11 C111 34.67(10) . . ? C141 Ru11 C111 57.50(16) . . ? C151 Ru11 C131 57.39(16) . . ? C141 Ru11 C131 34.42(10) . . ? C111 Ru11 C131 56.80(16) . . ? C151 Ru11 C121 57.10(16) . . ? C141 Ru11 C121 56.95(16) . . ? C111 Ru11 C121 34.02(10) . . ? C131 Ru11 C121 33.89(10) . . ? C151 Ru11 Al21 114.4(8) . . ? C141 Ru11 Al21 136.4(7) . . ? C111 Ru11 Al21 119.8(8) . . ? C131 Ru11 Al21 170.7(8) . . ? C121 Ru11 Al21 147.9(8) . . ? C151 Ru11 Al11 175.0(4) . . ? C141 Ru11 Al11 140.3(4) . . ? C111 Ru11 Al11 148.6(4) . . ? C131 Ru11 Al11 119.8(4) . . ? C121 Ru11 Al11 123.4(4) . . ? Al21 Ru11 Al11 68.0(8) . . ? Ru1 Al2 Ru2 86.2(3) . . ? Ru1 Al2 C23 125.0(5) . . ? Ru2 Al2 C23 128.4(5) . . ? Ru1 Al2 C22 159.5(5) . . ? Ru2 Al2 C22 106.7(4) . . ? C23 Al2 C22 34.66(15) . . ? Ru1 Al2 C21 150.4(5) . . ? Ru2 Al2 C21 116.3(4) . . ? C23 Al2 C21 56.8(2) . . ? C22 Al2 C21 35.03(16) . . ? Ru1 Al2 C24 108.9(4) . . ? Ru2 Al2 C24 161.4(5) . . ? C23 Al2 C24 33.64(15) . . ? C22 Al2 C24 55.9(2) . . ? C21 Al2 C24 54.3(2) . . ? Ru1 Al2 C25 118.6(4) . . ? Ru2 Al2 C25 147.8(5) . . ? C23 Al2 C25 55.6(2) . . ? C22 Al2 C25 56.9(2) . . ? C21 Al2 C25 33.79(15) . . ? C24 Al2 C25 31.42(15) . . ? Ru1 Al2 Al1 55.8(3) . . ? Ru2 Al2 Al1 55.6(3) . . ? C23 Al2 Al1 175.2(5) . . ? C22 Al2 Al1 144.7(5) . . ? C21 Al2 Al1 119.7(5) . . ? C24 Al2 Al1 142.0(5) . . ? C25 Al2 Al1 119.6(4) . . ? C251 Ru21 C231 35.89(13) . . ? C251 Ru21 C261 35.31(13) . . ? C231 Ru21 C261 58.4(2) . . ? C251 Ru21 C221 58.1(2) . . ? C231 Ru21 C221 34.62(13) . . ? C261 Ru21 C221 56.90(19) . . ? C251 Ru21 C211 57.5(2) . . ? C231 Ru21 C211 57.14(19) . . ? C261 Ru21 C211 33.91(12) . . ? C221 Ru21 C211 33.59(12) . . ? C251 Ru21 Al21 140.9(8) . . ? C231 Ru21 Al21 176.7(8) . . ? C261 Ru21 Al21 119.4(7) . . ? C221 Ru21 Al21 147.2(7) . . ? C211 Ru21 Al21 122.8(7) . . ? C251 Ru21 Al11 137.7(4) . . ? C231 Ru21 Al11 117.1(4) . . ? C261 Ru21 Al11 172.8(4) . . ? C221 Ru21 Al11 123.3(4) . . ? C211 Ru21 Al11 150.2(4) . . ? Al21 Ru21 Al11 64.7(7) . . ? C55 Ru3 C54 33.6(4) . . ? C55 Ru3 C51 36.1(4) . . ? C54 Ru3 C51 58.5(4) . . ? C55 Ru3 C53 59.3(4) . . ? C54 Ru3 C53 36.9(4) . . ? C51 Ru3 C53 59.7(4) . . ? C55 Ru3 C52 59.2(4) . . ? C54 Ru3 C52 59.3(4) . . ? C51 Ru3 C52 35.6(3) . . ? C53 Ru3 C52 35.7(3) . . ? C55 Ru3 Al3 117.6(7) . . ? C54 Ru3 Al3 119.2(7) . . ? C51 Ru3 Al3 140.8(7) . . ? C53 Ru3 Al3 145.3(7) . . ? C52 Ru3 Al3 176.3(7) . . ? C55 Ru3 Al4 156.1(5) . . ? C54 Ru3 Al4 167.1(5) . . ? C51 Ru3 Al4 124.6(4) . . ? C53 Ru3 Al4 131.4(4) . . ? C52 Ru3 Al4 114.8(4) . . ? Al3 Ru3 Al4 67.3(7) . . ? Ru41 Al31 C53 127.4(15) . . ? Ru41 Al31 Ru31 83.9(12) . . ? C53 Al31 Ru31 140.8(16) . . ? Ru41 Al31 C54 162.1(16) . . ? C53 Al31 C54 34.9(6) . . ? Ru31 Al31 C54 112.9(14) . . ? Ru41 Al31 C55 149.4(17) . . ? C53 Al31 C55 54.8(9) . . ? Ru31 Al31 C55 111.9(14) . . ? C54 Al31 C55 30.8(6) . . ? Ru41 Al31 C52 108.9(14) . . ? C53 Al31 C52 33.6(6) . . ? Ru31 Al31 C52 165.9(18) . . ? C54 Al31 C52 55.2(9) . . ? C55 Al31 C52 54.0(9) . . ? Ru41 Al31 Al41 53.4(9) . . ? C53 Al31 Al41 119.0(14) . . ? Ru31 Al31 Al41 56.9(9) . . ? C54 Al31 Al41 130.1(15) . . ? C55 Al31 Al41 157.1(16) . . ? C52 Al31 Al41 135.6(15) . . ? C42 Ru4 C41 39.58(15) . . ? C42 Ru4 C43 36.03(15) . . ? C41 Ru4 C43 62.4(2) . . ? C42 Ru4 C45 60.1(2) . . ? C41 Ru4 C45 35.76(13) . . ? C43 Ru4 C45 58.2(2) . . ? C42 Ru4 C44 59.9(2) . . ? C41 Ru4 C44 60.9(2) . . ? C43 Ru4 C44 35.06(12) . . ? C45 Ru4 C44 34.64(13) . . ? C42 Ru4 Al4 140.5(4) . . ? C41 Ru4 Al4 114.2(4) . . ? C43 Ru4 Al4 176.4(4) . . ? C45 Ru4 Al4 120.1(4) . . ? C44 Ru4 Al4 145.4(4) . . ? C42 Ru4 Al3 140.2(6) . . ? C41 Ru4 Al3 177.0(7) . . ? C43 Ru4 Al3 115.7(6) . . ? C45 Ru4 Al3 141.4(7) . . ? C44 Ru4 Al3 116.2(6) . . ? Al4 Ru4 Al3 67.7(6) . . ? Ru41 Al41 C443 164.5(11) . . ? Ru41 Al41 C453 130.6(10) . . ? C443 Al41 C453 34.0(3) . . ? Ru41 Al41 Ru31 83.0(7) . . ? C443 Al41 Ru31 111.0(8) . . ? C453 Al41 Ru31 135.3(8) . . ? Ru41 Al41 C433 146.6(8) . . ? C443 Al41 C433 33.5(3) . . ? C453 Al41 C433 55.3(5) . . ? Ru31 Al41 C433 115.3(8) . . ? Ru41 Al41 Al31 54.6(8) . . ? C443 Al41 Al31 139.0(11) . . ? C453 Al41 Al31 165.1(11) . . ? Ru31 Al41 Al31 54.4(8) . . ? C433 Al41 Al31 111.9(10) . . ? C61 Al3 C62 36.6(4) . . ? C61 Al3 C65 35.0(4) . . ? C62 Al3 C65 58.3(6) . . ? C61 Al3 C63 58.1(6) . . ? C62 Al3 C63 34.5(4) . . ? C65 Al3 C63 55.9(6) . . ? C61 Al3 Ru3 141.6(14) . . ? C62 Al3 Ru3 115.6(13) . . ? C65 Al3 Ru3 173.4(13) . . ? C63 Al3 Ru3 117.8(12) . . ? C61 Al3 Ru4 139.2(14) . . ? C62 Al3 Ru4 166.9(13) . . ? C65 Al3 Ru4 111.5(12) . . ? C63 Al3 Ru4 134.1(12) . . ? Ru3 Al3 Ru4 74.1(7) . . ? C61 Al3 Al4 119.3(11) . . ? C62 Al3 Al4 138.5(12) . . ? C65 Al3 Al4 127.2(12) . . ? C63 Al3 Al4 172.0(14) . . ? Ru3 Al3 Al4 58.7(6) . . ? Ru4 Al3 Al4 53.4(6) . . ? C651 Ru31 C611 37.31(17) . . ? C651 Ru31 C641 37.25(16) . . ? C611 Ru31 C641 60.8(2) . . ? C651 Ru31 Al31 172.8(9) . . ? C611 Ru31 Al31 135.5(9) . . ? C641 Ru31 Al31 145.1(9) . . ? C651 Ru31 C621 59.7(2) . . ? C611 Ru31 C621 34.99(15) . . ? C641 Ru31 C621 58.4(2) . . ? Al31 Ru31 C621 114.4(10) . . ? C651 Ru31 C631 59.7(2) . . ? C611 Ru31 C631 58.4(2) . . ? C641 Ru31 C631 34.92(14) . . ? Al31 Ru31 C631 118.4(10) . . ? C621 Ru31 C631 33.96(13) . . ? C651 Ru31 Al41 115.7(5) . . ? C611 Ru31 Al41 131.5(6) . . ? C641 Ru31 Al41 128.7(6) . . ? Al31 Ru31 Al41 68.7(10) . . ? C621 Ru31 Al41 164.0(6) . . ? C631 Ru31 Al41 159.9(6) . . ? C651 Ru31 Ru41 130.7(3) . . ? C611 Ru31 Ru41 112.2(3) . . ? C641 Ru31 Ru41 167.3(3) . . ? Al31 Ru31 Ru41 47.5(9) . . ? C621 Ru31 Ru41 122.9(3) . . ? C631 Ru31 Ru41 152.7(3) . . ? Al41 Ru31 Ru41 46.4(5) . . ? C71 Al4 C75 38.2(4) . . ? C71 Al4 C72 37.7(4) . . ? C75 Al4 C72 61.9(5) . . ? C71 Al4 C74 60.7(5) . . ? C75 Al4 C74 36.9(4) . . ? C72 Al4 C74 57.6(5) . . ? C71 Al4 C73 59.0(5) . . ? C75 Al4 C73 59.2(5) . . ? C72 Al4 C73 33.4(4) . . ? C74 Al4 C73 33.2(4) . . ? C71 Al4 Ru4 160.4(7) . . ? C75 Al4 Ru4 124.2(7) . . ? C72 Al4 Ru4 155.6(7) . . ? C74 Al4 Ru4 111.1(6) . . ? C73 Al4 Ru4 125.1(6) . . ? C71 Al4 Ru3 120.3(7) . . ? C75 Al4 Ru3 156.0(7) . . ? C72 Al4 Ru3 108.1(6) . . ? C74 Al4 Ru3 157.7(6) . . ? C73 Al4 Ru3 125.5(6) . . ? Ru4 Al4 Ru3 74.5(4) . . ? C71 Al4 Al3 117.3(8) . . ? C75 Al4 Al3 119.4(8) . . ? C72 Al4 Al3 142.7(9) . . ? C74 Al4 Al3 147.9(8) . . ? C73 Al4 Al3 176.0(9) . . ? Ru4 Al4 Al3 58.9(6) . . ? Ru3 Al4 Al3 53.9(6) . . ? C72 Ru41 C71 36.2(4) . . ? C72 Ru41 Al41 166.5(6) . . ? C71 Ru41 Al41 143.6(6) . . ? C72 Ru41 C73 33.7(3) . . ? C71 Ru41 C73 56.9(4) . . ? Al41 Ru41 C73 133.1(6) . . ? C72 Ru41 Al31 120.3(10) . . ? C71 Ru41 Al31 124.3(9) . . ? Al41 Ru41 Al31 71.9(11) . . ? C73 Ru41 Al31 141.7(9) . . ? C72 Ru41 C74 55.9(4) . . ? C71 Ru41 C74 56.0(3) . . ? Al41 Ru41 C74 111.5(6) . . ? C73 Ru41 C74 32.5(3) . . ? Al31 Ru41 C74 174.1(9) . . ? C72 Ru41 C75 57.6(4) . . ? C71 Ru41 C75 33.7(3) . . ? Al41 Ru41 C75 115.3(6) . . ? C73 Ru41 C75 55.9(4) . . ? Al31 Ru41 C75 149.8(8) . . ? C74 Ru41 C75 33.8(3) . . ? C72 Ru41 Ru31 141.1(3) . . ? C71 Ru41 Ru31 112.2(3) . . ? Al41 Ru41 Ru31 50.5(5) . . ? C73 Ru41 Ru31 167.1(4) . . ? Al31 Ru41 Ru31 48.6(8) . . ? C74 Ru41 Ru31 137.3(3) . . ? C75 Ru41 Ru31 111.3(3) . . ? C12 C11 C15 108.9(14) . . ? C12 C11 C16 120.6(16) . . ? C15 C11 C16 128.5(14) . . ? C12 C11 Al1 82.7(11) . . ? C15 C11 Al1 74.9(9) . . ? C16 C11 Al1 122.6(11) . . ? C11 C12 C13 109.4(16) . . ? C11 C12 C17 132.4(17) . . ? C13 C12 C17 115.5(16) . . ? C11 C12 Al1 64.8(11) . . ? C13 C12 Al1 87.2(10) . . ? C17 C12 Al1 130.6(12) . . ? C14 C13 C12 104.0(14) . . ? C14 C13 C18 124.4(14) . . ? C12 C13 C18 131.5(17) . . ? C15 C14 C13 110.0(12) . . ? C15 C14 C19 126.9(13) . . ? C13 C14 C19 122.9(13) . . ? C14 C15 C11 107.2(12) . . ? C14 C15 C20 129.6(14) . . ? C11 C15 C20 122.3(13) . . ? C14 C15 Al1 86.7(9) . . ? C11 C15 Al1 67.0(8) . . ? C20 C15 Al1 119.6(11) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C121 C111 C151 108.0 . . ? C121 C111 C161 126.0 . . ? C151 C111 C161 126.0 . . ? C121 C111 Ru11 74.6(2) . . ? C151 C111 Ru11 70.84(18) . . ? C161 C111 Ru11 120.36(18) . . ? C111 C121 C131 108.0 . . ? C111 C121 C171 126.0 . . ? C131 C121 C171 126.0 . . ? C111 C121 Ru11 71.42(19) . . ? C131 C121 Ru11 72.23(18) . . ? C171 C121 Ru11 122.03(18) . . ? C141 C131 C121 108.0 . . ? C141 C131 C181 126.0 . . ? C121 C131 C181 126.0 . . ? C141 C131 Ru11 70.70(19) . . ? C121 C131 Ru11 73.88(17) . . ? C181 C131 Ru11 121.19(19) . . ? C131 C141 C151 108.0 . . ? C131 C141 C191 126.0 . . ? C151 C141 C191 126.0 . . ? C131 C141 Ru11 74.9(2) . . ? C151 C141 Ru11 72.0(2) . . ? C191 C141 Ru11 118.95(17) . . ? C141 C151 C111 108.0 . . ? C141 C151 C201 126.0 . . ? C111 C151 C201 126.0 . . ? C141 C151 Ru11 73.01(19) . . ? C111 C151 Ru11 74.49(18) . . ? C201 C151 Ru11 118.4(2) . . ? C111 C161 H16D 109.5 . . ? C111 C161 H16E 109.5 . . ? H16D C161 H16E 109.5 . . ? C111 C161 H16F 109.5 . . ? H16D C161 H16F 109.5 . . ? H16E C161 H16F 109.5 . . ? C121 C171 H17D 109.5 . . ? C121 C171 H17E 109.5 . . ? H17D C171 H17E 109.5 . . ? C121 C171 H17F 109.5 . . ? H17D C171 H17F 109.5 . . ? H17E C171 H17F 109.5 . . ? C131 C181 H18D 109.5 . . ? C131 C181 H18E 109.5 . . ? H18D C181 H18E 109.5 . . ? C131 C181 H18F 109.5 . . ? H18D C181 H18F 109.5 . . ? H18E C181 H18F 109.5 . . ? C141 C191 H19D 109.5 . . ? C141 C191 H19E 109.5 . . ? H19D C191 H19E 109.5 . . ? C141 C191 H19F 109.5 . . ? H19D C191 H19F 109.5 . . ? H19E C191 H19F 109.5 . . ? C151 C201 H20D 109.5 . . ? C151 C201 H20E 109.5 . . ? H20D C201 H20E 109.5 . . ? C151 C201 H20F 109.5 . . ? H20D C201 H20F 109.5 . . ? H20E C201 H20F 109.5 . . ? C25 C21 C22 106.7 . . ? C25 C21 C26 132.6 . . ? C22 C21 C26 120.5 . . ? C25 C21 Al2 74.1(3) . . ? C22 C21 Al2 69.8(3) . . ? C26 C21 Al2 124.5(3) . . ? C23 C22 C27 126.9(10) . . ? C23 C22 C21 106.0 . . ? C27 C22 C21 126.5(10) . . ? C23 C22 Al2 71.7(3) . . ? C27 C22 Al2 125.2(10) . . ? C21 C22 Al2 75.2(3) . . ? C24 C23 C22 107.8 . . ? C24 C23 C28 127.8(10) . . ? C22 C23 C28 123.2(10) . . ? C24 C23 Al2 77.2(3) . . ? C22 C23 Al2 73.7(3) . . ? C28 C23 Al2 124.7(10) . . ? C25 C24 C23 111.3 . . ? C25 C24 C29 119.4(9) . . ? C23 C24 C29 128.6(9) . . ? C25 C24 Al2 75.2(3) . . ? C23 C24 Al2 69.2(3) . . ? C29 C24 Al2 130.9(8) . . ? C24 C25 C21 108.0 . . ? C24 C25 C30 127.0(9) . . ? C21 C25 C30 124.1(9) . . ? C24 C25 Al2 73.4(3) . . ? C21 C25 Al2 72.1(3) . . ? C30 C25 Al2 128.6(9) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C221 C211 C261 108.0 . . ? C221 C211 C271 126.0 . . ? C261 C211 C271 126.0 . . ? C221 C211 Ru21 71.7(2) . . ? C261 C211 Ru21 69.6(2) . . ? C271 C211 Ru21 124.3(2) . . ? C231 C221 C211 108.0 . . ? C231 C221 C281 126.0 . . ? C211 C221 C281 126.0 . . ? C231 C221 Ru21 68.2(2) . . ? C211 C221 Ru21 74.7(2) . . ? C281 C221 Ru21 122.7(2) . . ? C221 C231 C251 108.0 . . ? C221 C231 C291 126.0 . . ? C251 C231 C291 126.0 . . ? C221 C231 Ru21 77.2(2) . . ? C251 C231 Ru21 70.8(3) . . ? C291 C231 Ru21 118.0(2) . . ? C261 C241 H26C 85.8 . . ? C261 C241 H24A 109.5 . . ? H26C C241 H24A 103.0 . . ? C261 C241 H24B 109.5 . . ? H26C C241 H24B 29.3 . . ? H24A C241 H24B 109.5 . . ? C261 C241 H24C 109.5 . . ? H26C C241 H24C 136.0 . . ? H24A C241 H24C 109.5 . . ? H24B C241 H24C 109.5 . . ? C261 C251 C231 108.0 . . ? C261 C251 C301 126.0 . . ? C231 C251 C301 126.0 . . ? C261 C251 Ru21 76.1(2) . . ? C231 C251 Ru21 73.3(3) . . ? C301 C251 Ru21 116.6(2) . . ? C251 C261 C211 108.0 . . ? C251 C261 C241 145.9 . . ? C211 C261 C241 106.1 . . ? C251 C261 Ru21 68.6(2) . . ? C211 C261 Ru21 76.5(2) . . ? C241 C261 Ru21 123.0(2) . . ? C211 C271 H27D 109.5 . . ? C211 C271 H27E 109.5 . . ? H27D C271 H27E 109.5 . . ? C211 C271 H27F 109.5 . . ? H27D C271 H27F 109.5 . . ? H27E C271 H27F 109.5 . . ? C221 C281 H28D 109.5 . . ? C221 C281 H28E 109.5 . . ? H28D C281 H28E 109.5 . . ? C221 C281 H28F 109.5 . . ? H28D C281 H28F 109.5 . . ? H28E C281 H28F 109.5 . . ? C231 C291 H29D 109.5 . . ? C231 C291 H29E 109.5 . . ? H29D C291 H29E 109.5 . . ? C231 C291 H29F 109.5 . . ? H29D C291 H29F 109.5 . . ? H29E C291 H29F 109.5 . . ? C251 C301 H30D 109.5 . . ? C251 C301 H30E 109.5 . . ? H30D C301 H30E 109.5 . . ? C251 C301 H30F 109.5 . . ? H30D C301 H30F 109.5 . . ? H30E C301 H30F 109.5 . . ? C62 C61 C65 108.0 . . ? C62 C61 C66 126.0 . . ? C65 C61 C66 126.0 . . ? C62 C61 Al3 72.6(8) . . ? C65 C61 Al3 79.7(8) . . ? C66 C61 Al3 114.0(7) . . ? C63 C62 C61 108.0 . . ? C63 C62 C67 126.0 . . ? C61 C62 C67 126.0 . . ? C63 C62 Al3 80.4(7) . . ? C61 C62 Al3 70.8(8) . . ? C67 C62 Al3 114.9(8) . . ? C62 C63 C64 108.0 . . ? C62 C63 C68 126.0 . . ? C64 C63 C68 126.0 . . ? C62 C63 Al3 65.1(7) . . ? C64 C63 Al3 77.3(8) . . ? C68 C63 Al3 123.0(7) . . ? C63 C64 C65 108.0 . . ? C63 C64 C69 126.0 . . ? C65 C64 C69 126.0 . . ? C61 C65 C64 108.0 . . ? C61 C65 C70 126.0 . . ? C64 C65 C70 126.0 . . ? C61 C65 Al3 65.3(7) . . ? C64 C65 Al3 78.6(7) . . ? C70 C65 Al3 121.6(7) . . ? C61 C66 H66A 109.5 . . ? C61 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C61 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C62 C67 H67A 109.5 . . ? C62 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C62 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C63 C68 H68A 109.5 . . ? C63 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C63 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C64 C69 H69A 109.5 . . ? C64 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C64 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C65 C70 H70A 109.5 . . ? C65 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C65 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C651 C611 C621 108.0 . . ? C651 C611 C661 126.0 . . ? C621 C611 C661 126.0 . . ? C651 C611 Ru31 67.4(3) . . ? C621 C611 Ru31 78.8(3) . . ? C661 C611 Ru31 119.5(3) . . ? C611 C621 C631 108.0 . . ? C611 C621 C671 126.0 . . ? C631 C621 C671 126.0 . . ? C611 C621 Ru31 66.2(3) . . ? C631 C621 Ru31 73.1(2) . . ? C671 C621 Ru31 126.1(2) . . ? C641 C631 C621 108.0 . . ? C641 C631 C681 126.0 . . ? C621 C631 C681 126.0 . . ? C641 C631 Ru31 66.4(2) . . ? C621 C631 Ru31 72.9(3) . . ? C681 C631 Ru31 126.3(3) . . ? C631 C641 C651 108.0 . . ? C631 C641 C691 126.0 . . ? C651 C641 C691 126.0 . . ? C631 C641 Ru31 78.7(3) . . ? C651 C641 Ru31 67.2(3) . . ? C691 C641 Ru31 119.7(3) . . ? C611 C651 C641 108.0 . . ? C611 C651 C701 126.0 . . ? C641 C651 C701 126.0 . . ? C611 C651 Ru31 75.3(3) . . ? C641 C651 Ru31 75.6(3) . . ? C701 C651 Ru31 115.4(3) . . ? C611 C661 H66D 109.5 . . ? C611 C661 H66E 109.5 . . ? H66D C661 H66E 109.5 . . ? C611 C661 H66F 109.5 . . ? H66D C661 H66F 109.5 . . ? H66E C661 H66F 109.5 . . ? C621 C671 H67D 109.5 . . ? C621 C671 H67E 109.5 . . ? H67D C671 H67E 109.5 . . ? C621 C671 H67F 109.5 . . ? H67D C671 H67F 109.5 . . ? H67E C671 H67F 109.5 . . ? C631 C681 H68D 109.5 . . ? C631 C681 H68E 109.5 . . ? H68D C681 H68E 109.5 . . ? C631 C681 H68F 109.5 . . ? H68D C681 H68F 109.5 . . ? H68E C681 H68F 109.5 . . ? C641 C691 H69D 109.5 . . ? C641 C691 H69E 109.5 . . ? H69D C691 H69E 109.5 . . ? C641 C691 H69F 109.5 . . ? H69D C691 H69F 109.5 . . ? H69E C691 H69F 109.5 . . ? C651 C701 H70D 109.5 . . ? C651 C701 H70E 109.5 . . ? H70D C701 H70E 109.5 . . ? C651 C701 H70F 109.5 . . ? H70D C701 H70F 109.5 . . ? H70E C701 H70F 109.5 . . ? C5 C1 C2 105.7 . . ? C5 C1 C6 137.2 . . ? C2 C1 C6 116.6 . . ? C5 C1 Ru2 68.3(2) . . ? C2 C1 Ru2 70.77(17) . . ? C6 C1 Ru2 130.9(2) . . ? C3 C2 C1 107.0 . . ? C3 C2 C7 117.6(6) . . ? C1 C2 C7 134.4(6) . . ? C3 C2 Ru2 71.8(2) . . ? C1 C2 Ru2 71.37(18) . . ? C7 C2 Ru2 130.6(6) . . ? C4 C3 C2 107.2 . . ? C4 C3 C8 121.9(6) . . ? C2 C3 C8 130.2(7) . . ? C4 C3 Ru2 70.04(18) . . ? C2 C3 Ru2 70.6(2) . . ? C8 C3 Ru2 131.8(6) . . ? C5 C4 C3 107.6 . . ? C5 C4 C9 120.5(6) . . ? C3 C4 C9 130.7(7) . . ? C5 C4 Ru2 69.2(2) . . ? C3 C4 Ru2 73.49(17) . . ? C9 C4 Ru2 131.9(7) . . ? C1 C5 C4 112.3 . . ? C1 C5 C10 119.3(7) . . ? C4 C5 C10 127.2(7) . . ? C1 C5 Ru2 75.7(2) . . ? C4 C5 Ru2 73.6(2) . . ? C10 C5 Ru2 128.4(7) . . ? C1 C6 H6AA 109.5 . . ? C1 C6 H6AB 109.5 . . ? H6AA C6 H6AB 109.5 . . ? C1 C6 H6AC 109.5 . . ? H6AA C6 H6AC 109.5 . . ? H6AB C6 H6AC 109.5 . . ? C2 C7 H7AA 109.5 . . ? C2 C7 H7AB 109.5 . . ? H7AA C7 H7AB 109.5 . . ? C2 C7 H7AC 109.5 . . ? H7AA C7 H7AC 109.5 . . ? H7AB C7 H7AC 109.5 . . ? C3 C8 H8AA 109.5 . . ? C3 C8 H8AB 109.5 . . ? H8AA C8 H8AB 109.5 . . ? C3 C8 H8AC 109.5 . . ? H8AA C8 H8AC 109.5 . . ? H8AB C8 H8AC 109.5 . . ? C4 C9 H9AA 109.5 . . ? C4 C9 H9AB 109.5 . . ? H9AA C9 H9AB 109.5 . . ? C4 C9 H9AC 109.5 . . ? H9AA C9 H9AC 109.5 . . ? H9AB C9 H9AC 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C512 C112 C212 108.0 . . ? C512 C112 C612 126.0 . . ? C212 C112 C612 126.0 . . ? C512 C112 Al21 80.3(8) . . ? C212 C112 Al21 64.3(7) . . ? C612 C112 Al21 120.8(7) . . ? C312 C212 C112 108.0 . . ? C312 C212 C712 126.0 . . ? C112 C212 C712 126.0 . . ? C312 C212 Al21 73.3(9) . . ? C112 C212 Al21 81.8(8) . . ? C712 C212 Al21 111.5(8) . . ? C212 C312 C412 108.0 . . ? C212 C312 C812 126.0 . . ? C412 C312 C812 126.0 . . ? C212 C312 Al21 70.9(9) . . ? C412 C312 Al21 82.6(8) . . ? C812 C312 Al21 112.8(8) . . ? C512 C412 C312 108.0 . . ? C512 C412 C912 126.0 . . ? C312 C412 C912 126.0 . . ? C112 C512 C412 108.0 . . ? C112 C512 C102 126.0 . . ? C412 C512 C102 126.0 . . ? C112 C612 H6BA 109.5 . . ? C112 C612 H6BB 109.5 . . ? H6BA C612 H6BB 109.5 . . ? C112 C612 H6BC 109.5 . . ? H6BA C612 H6BC 109.5 . . ? H6BB C612 H6BC 109.5 . . ? C212 C712 H6AA 86.9 . . ? C212 C712 H6AB 93.5 . . ? H6AA C712 H6AB 63.3 . . ? C212 C712 H6AC 172.5 . . ? H6AA C712 H6AC 94.5 . . ? H6AB C712 H6AC 93.7 . . ? C212 C712 H7BA 109.5 . . ? H6AA C712 H7BA 35.3 . . ? H6AB C712 H7BA 89.4 . . ? H6AC C712 H7BA 68.5 . . ? C212 C712 H7BB 109.5 . . ? H6AA C712 H7BB 93.2 . . ? H6AB C712 H7BB 32.8 . . ? H6AC C712 H7BB 77.9 . . ? H7BA C712 H7BB 109.5 . . ? C212 C712 H7BC 109.5 . . ? H6AA C712 H7BC 144.4 . . ? H6AB C712 H7BC 142.1 . . ? H6AC C712 H7BC 65.5 . . ? H7BA C712 H7BC 109.5 . . ? H7BB C712 H7BC 109.5 . . ? C312 C812 H8BA 109.5 . . ? C312 C812 H8BB 109.5 . . ? H8BA C812 H8BB 109.5 . . ? C312 C812 H8BC 109.5 . . ? H8BA C812 H8BC 109.5 . . ? H8BB C812 H8BC 109.5 . . ? C412 C912 H9BA 109.5 . . ? C412 C912 H9BB 109.5 . . ? H9BA C912 H9BB 109.5 . . ? C412 C912 H9BC 109.5 . . ? H9BA C912 H9BC 109.5 . . ? H9BB C912 H9BC 109.5 . . ? C512 C102 H10D 109.5 . . ? C512 C102 H10E 109.5 . . ? H10D C102 H10E 109.5 . . ? C512 C102 H10F 109.5 . . ? H10D C102 H10F 109.5 . . ? H10E C102 H10F 109.5 . . ? C45 C41 C46 128.2 . . ? C45 C41 C42 101.2 . . ? C46 C41 C42 128.9 . . ? C45 C41 Ru4 73.1(3) . . ? C46 C41 Ru4 132.3(2) . . ? C42 C41 Ru4 68.2(3) . . ? C43 C42 C47 129.0(10) . . ? C43 C42 C41 108.0 . . ? C47 C42 C41 121.8(9) . . ? C43 C42 Ru4 74.2(2) . . ? C47 C42 Ru4 128.7(10) . . ? C41 C42 Ru4 72.2(3) . . ? C42 C43 C44 110.3 . . ? C42 C43 C48 121.7(9) . . ? C44 C43 C48 126.6(10) . . ? C42 C43 Ru4 69.7(2) . . ? C44 C43 Ru4 76.0(3) . . ? C48 C43 Ru4 131.6(9) . . ? C45 C44 C43 105.9 . . ? C45 C44 C49 130.0(9) . . ? C43 C44 C49 123.1(10) . . ? C45 C44 Ru4 70.1(2) . . ? C43 C44 Ru4 69.0(3) . . ? C49 C44 Ru4 134.1(9) . . ? C44 C45 C41 114.6 . . ? C44 C45 C50 119.5(9) . . ? C41 C45 C50 125.1(9) . . ? C44 C45 Ru4 75.2(2) . . ? C41 C45 Ru4 71.2(2) . . ? C50 C45 Ru4 131.0(9) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C453 C413 C423 108.0 . . ? C453 C413 C463 126.0 . . ? C423 C413 C463 126.0 . . ? C433 C423 C413 108.0 . . ? C433 C423 C473 126.0 . . ? C413 C423 C473 126.0 . . ? C443 C433 C423 108.0 . . ? C443 C433 C483 126.0 . . ? C423 C433 C483 126.0 . . ? C443 C433 Al41 69.4(4) . . ? C423 C433 Al41 77.6(5) . . ? C483 C433 Al41 118.8(5) . . ? C433 C443 C453 108.0 . . ? C433 C443 C493 126.0 . . ? C453 C443 C493 126.0 . . ? C433 C443 Al41 77.0(5) . . ? C453 C443 Al41 74.5(5) . . ? C493 C443 Al41 114.7(5) . . ? C413 C453 C443 108.0 . . ? C413 C453 C503 126.0 . . ? C443 C453 C503 126.0 . . ? C413 C453 Al41 78.3(5) . . ? C443 C453 Al41 71.5(5) . . ? C503 C453 Al41 116.3(5) . . ? C413 C463 H46A 91.2 . . ? C413 C463 H46B 133.2 . . ? H46A C463 H46B 111.3 . . ? C413 C463 H46D 109.5 . . ? H46A C463 H46D 29.0 . . ? H46B C463 H46D 109.2 . . ? C413 C463 H46E 109.5 . . ? H46A C463 H46E 138.2 . . ? H46B C463 H46E 80.9 . . ? H46D C463 H46E 109.5 . . ? C413 C463 H46F 109.5 . . ? H46A C463 H46F 96.2 . . ? H46B C463 H46F 31.2 . . ? H46D C463 H46F 109.5 . . ? H46E C463 H46F 109.5 . . ? C423 C473 H47D 109.5 . . ? C423 C473 H47E 109.5 . . ? H47D C473 H47E 109.5 . . ? C423 C473 H47F 109.5 . . ? H47D C473 H47F 109.5 . . ? H47E C473 H47F 109.5 . . ? C433 C483 H48D 109.5 . . ? C433 C483 H48E 109.5 . . ? H48D C483 H48E 109.5 . . ? C433 C483 H48F 109.5 . . ? H48D C483 H48F 109.5 . . ? H48E C483 H48F 109.5 . . ? C443 C493 H49D 109.5 . . ? C443 C493 H49E 109.5 . . ? H49D C493 H49E 109.5 . . ? C443 C493 H49F 109.5 . . ? H49D C493 H49F 109.5 . . ? H49E C493 H49F 109.5 . . ? C453 C503 H50D 109.5 . . ? C453 C503 H50E 109.5 . . ? H50D C503 H50E 109.5 . . ? C453 C503 H50F 109.5 . . ? H50D C503 H50F 109.5 . . ? H50E C503 H50F 109.5 . . ? C35 C31 C32 105.3 . . ? C35 C31 C36 127.0 . . ? C32 C31 C36 127.0 . . ? C35 C31 Ru1 74.78(14) . . ? C32 C31 Ru1 72.54(14) . . ? C36 C31 Ru1 124.22(14) . . ? C35 C31 Al11 68.4(4) . . ? C32 C31 Al11 69.5(4) . . ? C36 C31 Al11 132.9(3) . . ? Ru1 C31 Al11 8.9(3) . . ? C33 C32 C31 107.4 . . ? C33 C32 C37 126.0(5) . . ? C31 C32 C37 125.7(5) . . ? C33 C32 Al11 64.9(3) . . ? C31 C32 Al11 73.0(4) . . ? C37 C32 Al11 135.6(6) . . ? C33 C32 Ru1 73.57(14) . . ? C31 C32 Ru1 70.34(14) . . ? C37 C32 Ru1 129.9(5) . . ? Al11 C32 Ru1 8.8(3) . . ? C34 C33 C32 110.0 . . ? C34 C33 C38 126.5(5) . . ? C32 C33 C38 122.9(5) . . ? C34 C33 Al11 70.3(4) . . ? C32 C33 Al11 77.8(4) . . ? C38 C33 Al11 125.8(6) . . ? C34 C33 Ru1 74.63(14) . . ? C32 C33 Ru1 71.43(13) . . ? C38 C33 Ru1 127.6(5) . . ? Al11 C33 Ru1 6.5(4) . . ? C33 C34 C35 108.8 . . ? C33 C34 C39 126.9(6) . . ? C35 C34 C39 124.0(6) . . ? C33 C34 Al11 71.4(5) . . ? C35 C34 Al11 76.3(4) . . ? C39 C34 Al11 122.4(6) . . ? C33 C34 Ru1 71.72(14) . . ? C35 C34 Ru1 71.74(13) . . ? C39 C34 Ru1 126.4(5) . . ? Al11 C34 Ru1 4.9(4) . . ? C34 C35 C31 108.4 . . ? C34 C35 C40 123.5(6) . . ? C31 C35 C40 128.0(6) . . ? C34 C35 Al11 65.4(4) . . ? C31 C35 Al11 74.8(4) . . ? C40 C35 Al11 128.4(7) . . ? C34 C35 Ru1 73.46(14) . . ? C31 C35 Ru1 69.36(13) . . ? C40 C35 Ru1 126.4(6) . . ? Al11 C35 Ru1 8.2(3) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C75 C71 C72 108.7(9) . . ? C75 C71 C76 128.6(11) . . ? C72 C71 C76 121.9(11) . . ? C75 C71 Al4 73.4(7) . . ? C72 C71 Al4 78.9(7) . . ? C76 C71 Al4 122.3(9) . . ? C75 C71 Ru41 78.7(6) . . ? C72 C71 Ru41 71.2(6) . . ? C76 C71 Ru41 124.0(8) . . ? Al4 C71 Ru41 8.1(4) . . ? C73 C72 C77 129.7(14) . . ? C73 C72 C71 105.9(11) . . ? C77 C72 C71 121.9(13) . . ? C73 C72 Ru41 74.9(7) . . ? C77 C72 Ru41 131.4(11) . . ? C71 C72 Ru41 72.6(7) . . ? C73 C72 Al4 76.6(8) . . ? C77 C72 Al4 137.2(11) . . ? C71 C72 Al4 63.4(7) . . ? Ru41 C72 Al4 9.5(3) . . ? C74 C73 C72 111.6(11) . . ? C74 C73 C78 121.9(12) . . ? C72 C73 C78 126.0(12) . . ? C74 C73 Ru41 78.0(7) . . ? C72 C73 Ru41 71.4(7) . . ? C78 C73 Ru41 124.8(10) . . ? C74 C73 Al4 70.9(7) . . ? C72 C73 Al4 70.0(8) . . ? C78 C73 Al4 133.3(10) . . ? Ru41 C73 Al4 9.2(3) . . ? C73 C74 C75 108.5(10) . . ? C73 C74 C79 131.1(12) . . ? C75 C74 C79 119.8(11) . . ? C73 C74 Al4 75.9(7) . . ? C75 C74 Al4 65.4(6) . . ? C79 C74 Al4 129.9(9) . . ? C73 C74 Ru41 69.4(7) . . ? C75 C74 Ru41 73.5(6) . . ? C79 C74 Ru41 129.7(9) . . ? Al4 C74 Ru41 8.6(3) . . ? C71 C75 C74 105.2(9) . . ? C71 C75 C80 125.2(10) . . ? C74 C75 C80 129.5(10) . . ? C71 C75 Al4 68.5(7) . . ? C74 C75 Al4 77.7(7) . . ? C80 C75 Al4 120.1(8) . . ? C71 C75 Ru41 67.6(6) . . ? C74 C75 Ru41 72.7(6) . . ? C80 C75 Ru41 125.6(8) . . ? Al4 C75 Ru41 5.9(4) . . ? C71 C76 H76A 109.5 . . ? C71 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C71 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C72 C77 H77A 109.5 . . ? C72 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C72 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C73 C78 H78A 109.5 . . ? C73 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C73 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C74 C79 H79A 109.5 . . ? C74 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C74 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C75 C80 H80A 109.5 . . ? C75 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C75 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C55 C51 C52 106.8(9) . . ? C55 C51 C56 127.6(10) . . ? C52 C51 C56 125.1(10) . . ? C55 C51 Ru3 70.3(6) . . ? C52 C51 Ru3 74.0(6) . . ? C56 C51 Ru3 127.4(8) . . ? C51 C52 C53 107.3(9) . . ? C51 C52 C57 129.5(10) . . ? C53 C52 C57 122.7(10) . . ? C51 C52 Ru3 70.4(6) . . ? C53 C52 Ru3 70.4(6) . . ? C57 C52 Ru3 130.6(8) . . ? C51 C52 Al31 75.2(10) . . ? C53 C52 Al31 68.8(10) . . ? C57 C52 Al31 127.3(12) . . ? Ru3 C52 Al31 4.8(10) . . ? C55 C54 C53 108.6(12) . . ? C55 C54 C59 124.8(13) . . ? C53 C54 C59 126.4(13) . . ? C55 C54 Ru3 71.4(8) . . ? C53 C54 Ru3 71.6(7) . . ? C59 C54 Ru3 126.8(10) . . ? C55 C54 Al31 76.4(12) . . ? C53 C54 Al31 70.6(10) . . ? C59 C54 Al31 123.0(13) . . ? Ru3 C54 Al31 5.2(10) . . ? C54 C55 C51 111.1(11) . . ? C54 C55 C60 127.4(12) . . ? C51 C55 C60 119.7(10) . . ? C54 C55 Ru3 75.0(8) . . ? C51 C55 Ru3 73.7(6) . . ? C60 C55 Ru3 130.8(9) . . ? C54 C55 Al31 72.7(11) . . ? C51 C55 Al31 76.0(10) . . ? C60 C55 Al31 130.9(11) . . ? Ru3 C55 Al31 2.7(9) . . ? C52 C53 C54 106.0(10) . . ? C52 C53 C58 129.4(11) . . ? C54 C53 C58 123.1(11) . . ? C52 C53 Ru3 74.0(6) . . ? C54 C53 Ru3 71.5(7) . . ? C58 C53 Ru3 130.3(8) . . ? C52 C53 Al31 77.6(11) . . ? C54 C53 Al31 74.5(11) . . ? C58 C53 Al31 124.4(12) . . ? Ru3 C53 Al31 5.9(11) . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C52 C57 H57A 109.5 . . ? C52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C55 C60 H60A 109.5 . . ? C55 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C55 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C54 C59 H59A 109.5 . . ? C54 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C54 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C53 C58 H58A 109.5 . . ? C53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C53 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.06 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.357 _refine_diff_density_min -0.606 _refine_diff_density_rms 0.136 #=================================================END data_4 _database_code_depnum_ccdc_archive 'CCDC 687475' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H65 Al Ru3' _chemical_formula_weight 876.11 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' Al Al 0.0645 0.0514 '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 11.5481(4) _cell_length_b 18.8345(5) _cell_length_c 19.5558(8) _cell_angle_alpha 112.383(4) _cell_angle_beta 91.855(3) _cell_angle_gamma 92.893(3) _cell_volume 3921.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 200 _cell_measurement_theta_min 0 _cell_measurement_theta_max 25 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.484 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1800 _exptl_absorpt_coefficient_mu 1.188 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.743 _exptl_absorpt_correction_T_max 0.811 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 75251 _diffrn_reflns_av_R_equivalents 0.0584 _diffrn_reflns_av_sigmaI/netI 0.0785 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 27.58 _reflns_number_total 17983 _reflns_number_gt 11750 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^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 17983 _refine_ls_number_parameters 878 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0580 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0639 _refine_ls_wR_factor_gt 0.0608 _refine_ls_goodness_of_fit_ref 0.883 _refine_ls_restrained_S_all 0.883 _refine_ls_shift/su_max 0.002 _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 Ru2 Ru 0.23594(2) 0.943126(13) 0.279708(13) 0.01367(6) Uani 1 1 d . . . Ru3 Ru 0.30306(2) 1.001824(13) 0.179902(13) 0.01226(6) Uani 1 1 d . . . Ru1 Ru 0.34699(2) 1.105494(14) 0.343079(13) 0.01518(6) Uani 1 1 d . . . Ru4 Ru 0.88333(2) 0.562938(13) 0.235982(13) 0.01380(6) Uani 1 1 d . A . Ru5 Ru 0.79793(2) 0.414403(13) 0.182078(13) 0.01381(6) Uani 1 1 d . . . Ru6 Ru 0.79254(2) 0.502815(14) 0.347364(13) 0.01564(6) Uani 1 1 d . . . Al1 Al 0.45225(8) 0.99502(5) 0.27394(5) 0.0162(2) Uani 1 1 d . . . Al2 Al 0.66675(8) 0.51787(5) 0.25310(5) 0.0167(2) Uani 1 1 d . A . C1 C 0.1697(3) 0.90679(17) 0.36741(17) 0.0193(7) Uani 1 1 d . . . C2 C 0.0749(3) 0.90846(17) 0.31899(18) 0.0205(7) Uani 1 1 d . . . C3 C 0.0956(3) 0.85421(17) 0.24616(17) 0.0181(7) Uani 1 1 d . . . C4 C 0.2005(3) 0.81925(17) 0.24995(18) 0.0201(7) Uani 1 1 d . . . C5 C 0.2479(3) 0.85220(17) 0.32550(17) 0.0195(7) Uani 1 1 d . . . C6 C 0.1790(3) 0.94910(19) 0.44971(17) 0.0287(8) Uani 1 1 d . . . H6A H 0.1409 0.9174 0.4734 0.043 Uiso 1 1 calc R . . H6B H 0.1411 0.9976 0.4628 0.043 Uiso 1 1 calc R . . H6C H 0.2611 0.9600 0.4669 0.043 Uiso 1 1 calc R . . C7 C -0.0335(3) 0.94919(19) 0.3415(2) 0.0283(8) Uani 1 1 d . . . H7A H -0.0888 0.9171 0.3561 0.042 Uiso 1 1 calc R . . H7B H -0.0678 0.9591 0.2997 0.042 Uiso 1 1 calc R . . H7C H -0.0150 0.9982 0.3833 0.042 Uiso 1 1 calc R . . C8 C 0.0125(3) 0.83171(19) 0.17937(18) 0.0290(8) Uani 1 1 d . . . H8A H -0.0420 0.7896 0.1783 0.044 Uiso 1 1 calc R . . H8B H 0.0560 0.8148 0.1343 0.044 Uiso 1 1 calc R . . H8C H -0.0307 0.8761 0.1820 0.044 Uiso 1 1 calc R . . C9 C 0.2437(3) 0.75369(17) 0.18711(19) 0.0302(9) Uani 1 1 d . . . H9A H 0.2120 0.7050 0.1884 0.045 Uiso 1 1 calc R . . H9B H 0.3287 0.7560 0.1916 0.045 Uiso 1 1 calc R . . H9C H 0.2187 0.7571 0.1401 0.045 Uiso 1 1 calc R . . C10 C 0.3482(3) 0.8257(2) 0.3576(2) 0.0300(8) Uani 1 1 d . . . H10A H 0.3209 0.7839 0.3726 0.045 Uiso 1 1 calc R . . H10B H 0.3833 0.8687 0.4009 0.045 Uiso 1 1 calc R . . H10C H 0.4060 0.8071 0.3204 0.045 Uiso 1 1 calc R . . C11 C 0.2342(3) 0.94771(17) 0.06549(16) 0.0160(7) Uani 1 1 d . . . C12 C 0.2207(3) 1.02911(17) 0.08918(16) 0.0172(7) Uani 1 1 d . . . C13 C 0.3333(3) 1.06773(17) 0.10716(16) 0.0166(7) Uani 1 1 d . . . C14 C 0.4176(3) 1.01157(17) 0.09587(16) 0.0164(7) Uani 1 1 d . . . C15 C 0.3560(3) 0.93754(17) 0.06978(16) 0.0167(7) Uani 1 1 d . . . C16 C 0.1409(3) 0.88517(18) 0.02941(18) 0.0268(8) Uani 1 1 d . . . H16A H 0.1325 0.8751 -0.0236 0.040 Uiso 1 1 calc R . . H16B H 0.0673 0.9012 0.0522 0.040 Uiso 1 1 calc R . . H16C H 0.1617 0.8382 0.0359 0.040 Uiso 1 1 calc R . . C17 C 0.1097(3) 1.06528(19) 0.08693(18) 0.0261(8) Uani 1 1 d . . . H17A H 0.0978 1.0694 0.0388 0.039 Uiso 1 1 calc R . . H17B H 0.1131 1.1167 0.1264 0.039 Uiso 1 1 calc R . . H17C H 0.0452 1.0335 0.0942 0.039 Uiso 1 1 calc R . . C18 C 0.3600(3) 1.15153(17) 0.12629(18) 0.0267(8) Uani 1 1 d . . . H18A H 0.3692 1.1610 0.0808 0.040 Uiso 1 1 calc R . . H18B H 0.4321 1.1684 0.1575 0.040 Uiso 1 1 calc R . . H18C H 0.2963 1.1803 0.1532 0.040 Uiso 1 1 calc R . . C19 C 0.5469(3) 1.02799(19) 0.10109(18) 0.0247(8) Uani 1 1 d . . . H19A H 0.5720 1.0290 0.0541 0.037 Uiso 1 1 calc R . . H19B H 0.5851 0.9877 0.1116 0.037 Uiso 1 1 calc R . . H19C H 0.5678 1.0780 0.1410 0.037 Uiso 1 1 calc R . . C20 C 0.4105(3) 0.86151(17) 0.04232(17) 0.0246(8) Uani 1 1 d . . . H20A H 0.4251 0.8464 -0.0103 0.037 Uiso 1 1 calc R . . H20B H 0.3578 0.8223 0.0487 0.037 Uiso 1 1 calc R . . H20C H 0.4840 0.8663 0.0706 0.037 Uiso 1 1 calc R . . C21 C 0.3534(3) 1.22924(17) 0.36556(17) 0.0211(7) Uani 1 1 d . . . C22 C 0.2335(3) 1.20028(17) 0.35192(18) 0.0226(7) Uani 1 1 d . . . C23 C 0.2044(3) 1.17073(17) 0.40684(17) 0.0215(7) Uani 1 1 d . . . C24 C 0.3052(3) 1.18082(17) 0.45519(17) 0.0207(7) Uani 1 1 d . . . C25 C 0.3970(3) 1.21737(17) 0.42921(17) 0.0203(7) Uani 1 1 d . . . C26 C 0.4175(3) 1.27279(18) 0.32689(19) 0.0302(8) Uani 1 1 d . . . H26A H 0.4030 1.3275 0.3499 0.045 Uiso 1 1 calc R . . H26B H 0.3906 1.2527 0.2745 0.045 Uiso 1 1 calc R . . H26C H 0.5009 1.2667 0.3309 0.045 Uiso 1 1 calc R . . C27 C 0.1504(3) 1.20512(19) 0.29363(19) 0.0289(8) Uani 1 1 d . . . H27A H 0.1124 1.2536 0.3134 0.043 Uiso 1 1 calc R . . H27B H 0.0917 1.1618 0.2789 0.043 Uiso 1 1 calc R . . H27C H 0.1929 1.2031 0.2504 0.043 Uiso 1 1 calc R . . C28 C 0.0852(3) 1.14220(19) 0.4167(2) 0.0326(9) Uani 1 1 d . . . H28A H 0.0431 1.1856 0.4482 0.049 Uiso 1 1 calc R . . H28B H 0.0913 1.1047 0.4401 0.049 Uiso 1 1 calc R . . H28C H 0.0433 1.1176 0.3682 0.049 Uiso 1 1 calc R . . C29 C 0.3117(3) 1.1663(2) 0.52508(18) 0.0309(8) Uani 1 1 d . . . H29A H 0.2872 1.2113 0.5660 0.046 Uiso 1 1 calc R . . H29B H 0.3917 1.1570 0.5358 0.046 Uiso 1 1 calc R . . H29C H 0.2603 1.1211 0.5193 0.046 Uiso 1 1 calc R . . C30 C 0.5152(3) 1.24505(19) 0.46763(18) 0.0302(8) Uani 1 1 d . . . H30A H 0.5129 1.2978 0.5040 0.045 Uiso 1 1 calc R . . H30B H 0.5718 1.2440 0.4310 0.045 Uiso 1 1 calc R . . H30C H 0.5380 1.2114 0.4929 0.045 Uiso 1 1 calc R . . C31 C 0.6113(3) 0.95387(18) 0.27548(17) 0.0202(7) Uani 1 1 d . . . C32 C 0.6227(3) 0.88634(18) 0.20547(18) 0.0216(7) Uani 1 1 d . . . C33 C 0.7021(3) 0.9036(2) 0.16421(19) 0.0268(8) Uani 1 1 d . . . C34 C 0.7502(3) 0.9821(2) 0.20504(19) 0.0261(8) Uani 1 1 d . . . C35 C 0.6997(3) 1.01218(19) 0.27066(19) 0.0247(8) Uani 1 1 d . . . C36 C 0.6210(3) 0.9397(2) 0.34767(19) 0.0287(8) Uani 1 1 d . . . H36A H 0.6965 0.9197 0.3520 0.043 Uiso 1 1 calc R . . H36B H 0.5587 0.9022 0.3472 0.043 Uiso 1 1 calc R . . H36C H 0.6141 0.9882 0.3899 0.043 Uiso 1 1 calc R . . C37 C 0.5508(3) 0.81210(18) 0.1862(2) 0.0302(8) Uani 1 1 d . . . H37A H 0.5709 0.7755 0.1378 0.045 Uiso 1 1 calc R . . H37B H 0.4683 0.8216 0.1843 0.045 Uiso 1 1 calc R . . H37C H 0.5661 0.7908 0.2239 0.045 Uiso 1 1 calc R . . C38 C 0.7368(3) 0.8549(2) 0.08791(19) 0.0381(9) Uani 1 1 d . . . H38A H 0.6939 0.8044 0.0709 0.057 Uiso 1 1 calc R . . H38B H 0.8203 0.8484 0.0893 0.057 Uiso 1 1 calc R . . H38C H 0.7186 0.8803 0.0538 0.057 Uiso 1 1 calc R . . C39 C 0.8424(3) 1.0219(2) 0.1759(2) 0.0411(10) Uani 1 1 d . . . H39A H 0.8617 1.0741 0.2125 0.062 Uiso 1 1 calc R . . H39B H 0.8128 1.0245 0.1294 0.062 Uiso 1 1 calc R . . H39C H 0.9121 0.9928 0.1670 0.062 Uiso 1 1 calc R . . C40 C 0.7305(3) 1.0890(2) 0.3319(2) 0.0380(10) Uani 1 1 d . . . H40A H 0.7904 1.1172 0.3161 0.057 Uiso 1 1 calc R . . H40B H 0.7599 1.0813 0.3760 0.057 Uiso 1 1 calc R . . H40C H 0.6612 1.1185 0.3435 0.057 Uiso 1 1 calc R . . C41 C 0.5067(3) 0.55420(17) 0.24478(17) 0.0187(7) Uani 1 1 d . . . C42 C 0.4256(3) 0.50279(17) 0.26587(17) 0.0190(7) Uani 1 1 d . A . C43 C 0.3619(3) 0.45559(17) 0.20476(18) 0.0201(7) Uani 1 1 d . . . C44 C 0.3913(3) 0.47563(18) 0.14199(17) 0.0202(7) Uani 1 1 d . A . C45 C 0.4729(3) 0.53563(17) 0.16592(17) 0.0184(7) Uani 1 1 d . A . C46 C 0.5117(3) 0.64005(17) 0.29673(19) 0.0258(8) Uani 1 1 d . A . H46A H 0.4359 0.6605 0.2945 0.039 Uiso 1 1 calc R . . H46B H 0.5710 0.6688 0.2810 0.039 Uiso 1 1 calc R . . H46C H 0.5315 0.6453 0.3476 0.039 Uiso 1 1 calc R . . C47 C 0.4135(3) 0.5080(2) 0.34351(18) 0.0291(8) Uani 1 1 d . . . H47A H 0.3555 0.4683 0.3437 0.044 Uiso 1 1 calc R A . H47B H 0.3885 0.5589 0.3740 0.044 Uiso 1 1 calc R . . H47C H 0.4884 0.5004 0.3638 0.044 Uiso 1 1 calc R . . C48 C 0.2717(3) 0.39340(18) 0.1997(2) 0.0300(8) Uani 1 1 d . A . H48A H 0.2668 0.3898 0.2482 0.045 Uiso 1 1 calc R . . H48B H 0.2931 0.3441 0.1633 0.045 Uiso 1 1 calc R . . H48C H 0.1962 0.4056 0.1843 0.045 Uiso 1 1 calc R . . C49 C 0.3393(3) 0.43375(19) 0.06476(18) 0.0288(8) Uani 1 1 d . . . H49A H 0.3716 0.4573 0.0320 0.043 Uiso 1 1 calc R A . H49B H 0.2549 0.4369 0.0647 0.043 Uiso 1 1 calc R . . H49C H 0.3575 0.3796 0.0471 0.043 Uiso 1 1 calc R . . C50 C 0.5251(3) 0.5768(2) 0.12069(19) 0.0300(8) Uani 1 1 d . . . H50A H 0.4898 0.5546 0.0701 0.045 Uiso 1 1 calc R A . H50B H 0.6090 0.5713 0.1194 0.045 Uiso 1 1 calc R . . H50C H 0.5105 0.6315 0.1431 0.045 Uiso 1 1 calc R . . C51 C 0.8795(3) 0.67918(16) 0.23514(17) 0.0174(7) Uani 1 1 d . . . C52 C 0.9097(3) 0.62597(16) 0.16401(17) 0.0167(7) Uani 1 1 d . A . C53 C 1.0159(2) 0.59460(16) 0.17508(17) 0.0165(7) Uani 1 1 d . . . C54 C 1.0515(3) 0.62941(17) 0.25286(17) 0.0179(7) Uani 1 1 d . A . C55 C 0.9679(3) 0.68264(17) 0.28899(16) 0.0171(7) Uani 1 1 d . A . C56 C 0.7817(3) 0.73231(18) 0.24875(19) 0.0238(8) Uani 1 1 d . A . H56A H 0.8091 0.7801 0.2438 0.036 Uiso 1 1 calc R . . H56B H 0.7555 0.7440 0.2988 0.036 Uiso 1 1 calc R . . H56C H 0.7169 0.7073 0.2125 0.036 Uiso 1 1 calc R . . C57 C 0.8482(3) 0.61207(19) 0.09132(17) 0.0244(8) Uani 1 1 d . . . H57A H 0.8786 0.6498 0.0720 0.037 Uiso 1 1 calc R A . H57B H 0.7649 0.6172 0.0980 0.037 Uiso 1 1 calc R . . H57C H 0.8608 0.5601 0.0562 0.037 Uiso 1 1 calc R . . C58 C 1.0864(3) 0.54190(18) 0.11617(19) 0.0280(8) Uani 1 1 d . A . H58A H 1.1394 0.5725 0.0983 0.042 Uiso 1 1 calc R . . H58B H 1.0344 0.5076 0.0750 0.042 Uiso 1 1 calc R . . H58C H 1.1314 0.5112 0.1368 0.042 Uiso 1 1 calc R . . C59 C 1.1659(3) 0.61934(19) 0.2846(2) 0.0290(8) Uani 1 1 d . . . H59A H 1.2231 0.6594 0.2842 0.044 Uiso 1 1 calc R A . H59B H 1.1919 0.5686 0.2549 0.044 Uiso 1 1 calc R . . H59C H 1.1576 0.6235 0.3357 0.044 Uiso 1 1 calc R . . C60 C 0.9767(3) 0.73769(17) 0.36746(17) 0.0267(8) Uani 1 1 d . . . H60A H 1.0206 0.7851 0.3714 0.040 Uiso 1 1 calc R A . H60B H 1.0165 0.7146 0.3981 0.040 Uiso 1 1 calc R . . H60C H 0.8986 0.7497 0.3847 0.040 Uiso 1 1 calc R . . C61 C 0.6708(3) 0.31982(16) 0.11704(17) 0.0191(7) Uani 1 1 d . . . C62 C 0.7537(3) 0.28773(17) 0.14965(17) 0.0204(7) Uani 1 1 d . . . C63 C 0.8658(3) 0.30020(16) 0.12548(17) 0.0177(7) Uani 1 1 d . . . C64 C 0.8508(3) 0.33808(16) 0.07467(16) 0.0183(7) Uani 1 1 d . . . C65 C 0.7298(3) 0.35044(17) 0.06970(17) 0.0187(7) Uani 1 1 d . . . C66 C 0.5420(3) 0.31400(18) 0.1238(2) 0.0279(8) Uani 1 1 d . . . H66A H 0.5089 0.2647 0.0873 0.042 Uiso 1 1 calc R . . H66B H 0.5073 0.3563 0.1148 0.042 Uiso 1 1 calc R . . H66C H 0.5259 0.3173 0.1738 0.042 Uiso 1 1 calc R . . C67 C 0.7259(3) 0.24202(19) 0.1957(2) 0.0356(9) Uani 1 1 d . . . H67A H 0.7102 0.1877 0.1634 0.053 Uiso 1 1 calc R . . H67B H 0.6573 0.2611 0.2235 0.053 Uiso 1 1 calc R . . H67C H 0.7920 0.2473 0.2303 0.053 Uiso 1 1 calc R . . C68 C 0.9778(3) 0.27271(18) 0.14333(19) 0.0284(8) Uani 1 1 d . . . H68A H 0.9853 0.2197 0.1088 0.043 Uiso 1 1 calc R . . H68B H 0.9787 0.2746 0.1941 0.043 Uiso 1 1 calc R . . H68C H 1.0428 0.3059 0.1387 0.043 Uiso 1 1 calc R . . C69 C 0.9420(3) 0.35056(19) 0.02679(19) 0.0299(8) Uani 1 1 d . . . H69A H 0.9436 0.3042 -0.0185 0.045 Uiso 1 1 calc R . . H69B H 1.0180 0.3612 0.0538 0.045 Uiso 1 1 calc R . . H69C H 0.9240 0.3943 0.0138 0.045 Uiso 1 1 calc R . . C70 C 0.6723(3) 0.38317(19) 0.01985(18) 0.0300(8) Uani 1 1 d . . . H70A H 0.6496 0.3417 -0.0280 0.045 Uiso 1 1 calc R . . H70B H 0.7265 0.4209 0.0123 0.045 Uiso 1 1 calc R . . H70C H 0.6032 0.4084 0.0425 0.045 Uiso 1 1 calc R . . C71 C 0.9070(3) 0.44202(17) 0.39459(17) 0.0162(19) Uani 0.487(4) 1 d PGU A 1 C72 C 0.7935(3) 0.44256(19) 0.42070(19) 0.016(2) Uani 0.487(4) 1 d PG A 1 C73 C 0.7702(3) 0.52031(19) 0.46162(17) 0.019(2) Uani 0.487(4) 1 d PGU A 1 C74 C 0.8692(3) 0.56783(16) 0.46080(16) 0.0157(17) Uani 0.487(4) 1 d PG A 1 C75 C 0.9538(2) 0.51945(16) 0.41937(16) 0.0137(18) Uani 0.487(4) 1 d PGU A 1 C76 C 0.9672(4) 0.3715(2) 0.3486(3) 0.042(2) Uani 0.487(4) 1 d PG A 1 H76A H 1.0139 0.3542 0.3812 0.062 Uiso 0.487(4) 1 calc PR A 1 H76B H 1.0178 0.3842 0.3150 0.062 Uiso 0.487(4) 1 calc PR A 1 H76C H 0.9090 0.3304 0.3196 0.062 Uiso 0.487(4) 1 calc PR A 1 C77 C 0.7120(4) 0.3727(3) 0.4073(3) 0.059(3) Uani 0.487(4) 1 d PG A 1 H77A H 0.7259 0.3534 0.4466 0.089 Uiso 0.487(4) 1 calc PR A 1 H77B H 0.7256 0.3326 0.3593 0.089 Uiso 0.487(4) 1 calc PR A 1 H77C H 0.6315 0.3870 0.4074 0.089 Uiso 0.487(4) 1 calc PR A 1 C78 C 0.6595(4) 0.5477(3) 0.4994(3) 0.051(3) Uani 0.487(4) 1 d PG A 1 H78A H 0.6672 0.5519 0.5509 0.077 Uiso 0.487(4) 1 calc PR A 1 H78B H 0.5944 0.5107 0.4734 0.077 Uiso 0.487(4) 1 calc PR A 1 H78C H 0.6451 0.5981 0.4984 0.077 Uiso 0.487(4) 1 calc PR A 1 C79 C 0.8823(4) 0.6546(2) 0.4975(2) 0.045(2) Uani 0.487(4) 1 d PG A 1 H79A H 0.9188 0.6697 0.5474 0.067 Uiso 0.487(4) 1 calc PR A 1 H79B H 0.8057 0.6753 0.5008 0.067 Uiso 0.487(4) 1 calc PR A 1 H79C H 0.9311 0.6750 0.4682 0.067 Uiso 0.487(4) 1 calc PR A 1 C80 C 1.0725(3) 0.5457(3) 0.4043(2) 0.034(2) Uani 0.487(4) 1 d PG A 1 H80A H 1.1285 0.5483 0.4441 0.051 Uiso 0.487(4) 1 calc PR A 1 H80B H 1.0697 0.5967 0.4022 0.051 Uiso 0.487(4) 1 calc PR A 1 H80C H 1.0965 0.5091 0.3569 0.051 Uiso 0.487(4) 1 calc PR A 1 C711 C 0.8553(3) 0.41882(15) 0.39834(15) 0.0185(15) Uani 0.513(4) 1 d PG A 2 C721 C 0.7675(2) 0.46253(16) 0.44105(15) 0.0168(19) Uani 0.513(4) 1 d PG A 2 C731 C 0.8078(3) 0.54146(16) 0.46893(15) 0.0159(15) Uani 0.513(4) 1 d PG A 2 C741 C 0.9207(2) 0.54656(16) 0.44343(16) 0.0167(16) Uani 0.513(4) 1 d PG A 2 C751 C 0.9500(2) 0.47076(16) 0.39977(15) 0.0185(15) Uani 0.513(4) 1 d PG A 2 C761 C 0.8492(4) 0.3323(2) 0.3583(2) 0.041(2) Uani 0.513(4) 1 d PG A 2 H76D H 0.8811 0.3090 0.3913 0.061 Uiso 0.513(4) 1 calc PR A 2 H76E H 0.8945 0.3189 0.3141 0.061 Uiso 0.513(4) 1 calc PR A 2 H76F H 0.7681 0.3130 0.3436 0.061 Uiso 0.513(4) 1 calc PR A 2 C771 C 0.6515(4) 0.4307(2) 0.4545(2) 0.040(2) Uani 0.513(4) 1 d PG A 2 H77D H 0.6598 0.4167 0.4978 0.061 Uiso 0.513(4) 1 calc PR A 2 H77E H 0.6249 0.3849 0.4109 0.061 Uiso 0.513(4) 1 calc PR A 2 H77F H 0.5947 0.4697 0.4636 0.061 Uiso 0.513(4) 1 calc PR A 2 C781 C 0.7423(4) 0.6083(2) 0.5172(2) 0.039(2) Uani 0.513(4) 1 d PG A 2 H78D H 0.7593 0.6174 0.5694 0.058 Uiso 0.513(4) 1 calc PR A 2 H78E H 0.6587 0.5962 0.5053 0.058 Uiso 0.513(4) 1 calc PR A 2 H78F H 0.7663 0.6545 0.5083 0.058 Uiso 0.513(4) 1 calc PR A 2 C791 C 0.9961(4) 0.6197(2) 0.4598(2) 0.044(2) Uani 0.513(4) 1 d PG A 2 H79D H 1.0469 0.6298 0.5041 0.066 Uiso 0.513(4) 1 calc PR A 2 H79E H 0.9467 0.6628 0.4684 0.066 Uiso 0.513(4) 1 calc PR A 2 H79F H 1.0435 0.6140 0.4176 0.066 Uiso 0.513(4) 1 calc PR A 2 C801 C 1.0622(3) 0.4492(3) 0.3616(2) 0.043(2) Uani 0.513(4) 1 d PG A 2 H80D H 1.1177 0.4377 0.3944 0.064 Uiso 0.513(4) 1 calc PR A 2 H80E H 1.0947 0.4921 0.3501 0.064 Uiso 0.513(4) 1 calc PR A 2 H80F H 1.0469 0.4037 0.3157 0.064 Uiso 0.513(4) 1 calc PR A 2 H85 H 0.795(3) 0.5016(19) 0.170(2) 0.052(11) Uiso 1 1 d . . . H81 H 0.823(4) 0.581(2) 0.325(2) 0.082(15) Uiso 1 1 d . . . H82 H 0.932(3) 0.4699(17) 0.2252(17) 0.031(9) Uiso 1 1 d . . . H83 H 0.658(3) 0.527(2) 0.347(2) 0.063(12) Uiso 1 1 d . . . H5 H 0.295(4) 1.020(2) 0.351(2) 0.075(14) Uiso 1 1 d . . . H4 H 0.181(3) 1.0032(18) 0.2355(18) 0.039(10) Uiso 1 1 d . . . H2 H 0.361(3) 1.085(2) 0.254(2) 0.066(13) Uiso 1 1 d . . . H3 H 0.316(3) 0.9138(19) 0.201(2) 0.049(11) Uiso 1 1 d . . . H1 H 0.476(3) 1.084(2) 0.349(2) 0.053(11) Uiso 1 1 d . . . H84 H 0.752(3) 0.4413(18) 0.2852(18) 0.040(10) 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 Ru2 0.01317(13) 0.01340(13) 0.01540(13) 0.00650(11) 0.00213(10) 0.00072(10) Ru3 0.01316(13) 0.01202(13) 0.01159(12) 0.00459(10) 0.00017(10) 0.00054(10) Ru1 0.01693(13) 0.01376(13) 0.01299(13) 0.00301(10) 0.00108(10) 0.00122(10) Ru4 0.01366(13) 0.01308(13) 0.01423(13) 0.00493(10) -0.00007(10) -0.00007(10) Ru5 0.01516(13) 0.01154(13) 0.01437(13) 0.00436(10) 0.00244(10) 0.00148(10) Ru6 0.01358(13) 0.02005(14) 0.01339(13) 0.00655(11) 0.00020(10) 0.00141(10) Al1 0.0127(5) 0.0186(5) 0.0165(5) 0.0057(4) 0.0000(4) 0.0028(4) Al2 0.0188(5) 0.0176(5) 0.0139(5) 0.0059(4) 0.0025(4) 0.0041(4) C1 0.0214(17) 0.0194(17) 0.0196(17) 0.0107(14) 0.0014(14) -0.0025(14) C2 0.0160(16) 0.0207(17) 0.0291(19) 0.0145(15) 0.0059(14) -0.0029(13) C3 0.0189(17) 0.0171(16) 0.0195(17) 0.0091(14) 0.0036(13) -0.0049(13) C4 0.0235(18) 0.0133(16) 0.0258(18) 0.0098(14) 0.0094(14) -0.0022(13) C5 0.0209(17) 0.0176(17) 0.0246(18) 0.0133(15) 0.0049(14) -0.0023(13) C6 0.038(2) 0.032(2) 0.0195(18) 0.0135(16) 0.0022(16) -0.0002(16) C7 0.0151(17) 0.030(2) 0.041(2) 0.0149(17) 0.0068(15) -0.0029(15) C8 0.0259(19) 0.031(2) 0.0259(19) 0.0082(16) -0.0005(15) -0.0091(16) C9 0.036(2) 0.0151(17) 0.036(2) 0.0059(16) 0.0107(17) -0.0006(15) C10 0.027(2) 0.032(2) 0.041(2) 0.0235(18) 0.0045(16) 0.0064(16) C11 0.0179(16) 0.0168(16) 0.0126(15) 0.0052(13) -0.0014(13) -0.0017(13) C12 0.0210(17) 0.0206(17) 0.0120(15) 0.0087(13) -0.0014(13) 0.0014(13) C13 0.0226(17) 0.0168(16) 0.0098(15) 0.0057(13) -0.0033(13) -0.0050(13) C14 0.0177(16) 0.0220(17) 0.0123(15) 0.0099(13) 0.0020(13) -0.0007(13) C15 0.0219(17) 0.0166(16) 0.0111(15) 0.0043(13) 0.0028(13) 0.0041(13) C16 0.0282(19) 0.0255(19) 0.0231(18) 0.0073(15) -0.0062(15) -0.0077(15) C17 0.0268(19) 0.031(2) 0.0241(19) 0.0132(16) -0.0008(15) 0.0074(15) C18 0.036(2) 0.0216(18) 0.0238(19) 0.0115(15) -0.0016(16) -0.0056(15) C19 0.0190(17) 0.035(2) 0.0226(18) 0.0150(16) 0.0014(14) -0.0052(15) C20 0.032(2) 0.0209(18) 0.0184(17) 0.0032(14) 0.0037(15) 0.0081(15) C21 0.0294(19) 0.0107(16) 0.0195(17) 0.0017(13) 0.0004(14) 0.0016(14) C22 0.0283(19) 0.0127(16) 0.0217(18) -0.0002(14) 0.0016(15) 0.0081(14) C23 0.0247(18) 0.0140(16) 0.0203(17) -0.0002(14) 0.0060(14) 0.0042(14) C24 0.0279(18) 0.0164(17) 0.0130(16) -0.0004(13) 0.0036(14) 0.0055(14) C25 0.0296(19) 0.0125(16) 0.0152(16) 0.0015(13) -0.0002(14) 0.0011(14) C26 0.043(2) 0.0206(18) 0.0245(19) 0.0072(15) 0.0024(17) -0.0054(16) C27 0.034(2) 0.0227(19) 0.028(2) 0.0056(16) -0.0017(16) 0.0130(15) C28 0.0222(19) 0.028(2) 0.042(2) 0.0063(17) 0.0097(16) 0.0029(15) C29 0.036(2) 0.034(2) 0.0206(18) 0.0080(16) 0.0050(16) 0.0033(17) C30 0.036(2) 0.0255(19) 0.0222(19) 0.0035(15) -0.0046(16) -0.0097(16) C31 0.0154(16) 0.0256(18) 0.0215(17) 0.0108(15) 0.0022(13) 0.0059(14) C32 0.0156(16) 0.0253(18) 0.0276(19) 0.0136(15) 0.0001(14) 0.0081(14) C33 0.0183(17) 0.037(2) 0.0274(19) 0.0137(17) 0.0021(15) 0.0118(15) C34 0.0135(16) 0.041(2) 0.033(2) 0.0232(18) 0.0015(15) 0.0065(15) C35 0.0144(16) 0.031(2) 0.031(2) 0.0140(16) -0.0022(15) 0.0047(14) C36 0.0176(18) 0.043(2) 0.032(2) 0.0212(18) 0.0011(15) 0.0062(16) C37 0.0242(19) 0.0264(19) 0.041(2) 0.0131(17) 0.0001(16) 0.0095(15) C38 0.026(2) 0.058(3) 0.031(2) 0.0161(19) 0.0056(16) 0.0161(18) C39 0.023(2) 0.060(3) 0.053(3) 0.035(2) 0.0104(18) 0.0027(18) C40 0.022(2) 0.038(2) 0.047(2) 0.0090(19) -0.0001(17) -0.0033(17) C41 0.0138(16) 0.0224(17) 0.0188(17) 0.0075(14) -0.0011(13) -0.0036(13) C42 0.0100(15) 0.0239(18) 0.0253(18) 0.0111(15) 0.0033(13) 0.0050(13) C43 0.0135(16) 0.0197(17) 0.0270(18) 0.0083(15) 0.0040(14) 0.0042(13) C44 0.0144(16) 0.0245(18) 0.0207(17) 0.0066(14) 0.0007(13) 0.0079(14) C45 0.0120(16) 0.0244(18) 0.0231(18) 0.0133(15) -0.0010(13) 0.0067(13) C46 0.0171(17) 0.0226(18) 0.035(2) 0.0077(16) 0.0018(15) 0.0022(14) C47 0.0222(18) 0.039(2) 0.028(2) 0.0157(17) 0.0044(15) 0.0000(16) C48 0.0222(19) 0.0266(19) 0.040(2) 0.0120(17) 0.0016(16) -0.0020(15) C49 0.0216(18) 0.034(2) 0.0242(19) 0.0039(16) -0.0041(15) 0.0028(15) C50 0.0218(19) 0.043(2) 0.033(2) 0.0240(18) -0.0019(16) 0.0007(16) C51 0.0163(16) 0.0140(16) 0.0244(18) 0.0107(14) 0.0012(14) -0.0020(13) C52 0.0180(16) 0.0135(16) 0.0183(16) 0.0066(13) -0.0019(13) -0.0048(13) C53 0.0122(15) 0.0135(16) 0.0252(18) 0.0091(14) 0.0046(13) -0.0033(12) C54 0.0138(16) 0.0164(16) 0.0267(18) 0.0124(14) -0.0015(13) -0.0026(13) C55 0.0217(17) 0.0147(16) 0.0167(16) 0.0081(13) 0.0018(13) -0.0006(13) C56 0.0216(18) 0.0202(17) 0.034(2) 0.0136(15) 0.0069(15) 0.0068(14) C57 0.0243(18) 0.0300(19) 0.0208(18) 0.0123(15) 0.0010(14) -0.0038(15) C58 0.0217(18) 0.0241(18) 0.038(2) 0.0105(16) 0.0120(16) 0.0006(15) C59 0.0193(18) 0.0275(19) 0.045(2) 0.0213(18) -0.0077(16) -0.0051(15) C60 0.041(2) 0.0164(17) 0.0221(18) 0.0086(15) -0.0036(16) -0.0043(15) C61 0.0171(16) 0.0106(15) 0.0247(18) 0.0015(14) 0.0017(14) -0.0008(13) C62 0.0247(18) 0.0104(16) 0.0241(18) 0.0041(14) 0.0035(14) 0.0022(13) C63 0.0187(16) 0.0097(15) 0.0183(17) -0.0016(13) -0.0013(13) 0.0017(13) C64 0.0196(17) 0.0136(16) 0.0156(16) -0.0005(13) 0.0016(13) -0.0043(13) C65 0.0204(17) 0.0134(16) 0.0188(17) 0.0022(13) 0.0010(13) 0.0002(13) C66 0.0191(18) 0.0187(18) 0.039(2) 0.0028(16) 0.0038(15) 0.0016(14) C67 0.042(2) 0.026(2) 0.043(2) 0.0187(18) 0.0036(19) -0.0036(17) C68 0.0215(18) 0.0182(18) 0.035(2) -0.0016(15) -0.0073(15) 0.0059(14) C69 0.028(2) 0.028(2) 0.0257(19) 0.0019(16) 0.0107(16) -0.0031(16) C70 0.037(2) 0.029(2) 0.0199(18) 0.0052(15) -0.0050(16) 0.0042(16) C71 0.017(2) 0.016(2) 0.016(2) 0.0068(11) -0.0003(10) 0.0018(10) C72 0.022(4) 0.016(4) 0.013(4) 0.010(4) -0.001(4) -0.011(4) C73 0.019(2) 0.021(2) 0.018(2) 0.0079(12) 0.0009(10) 0.0023(10) C74 0.032(5) 0.009(4) 0.011(4) 0.008(3) -0.001(3) 0.007(3) C75 0.014(2) 0.014(2) 0.014(2) 0.0063(11) 0.0012(10) 0.0003(10) C76 0.059(6) 0.030(4) 0.028(4) 0.001(3) -0.018(4) 0.028(4) C77 0.056(6) 0.072(7) 0.075(7) 0.062(6) -0.024(5) -0.031(5) C78 0.033(5) 0.114(8) 0.029(5) 0.049(5) 0.015(4) 0.030(5) C79 0.081(7) 0.022(4) 0.019(4) -0.004(3) -0.002(4) 0.008(4) C80 0.012(4) 0.065(6) 0.029(4) 0.025(4) -0.001(3) -0.007(3) C711 0.025(4) 0.019(4) 0.008(3) 0.003(3) 0.001(3) -0.004(3) C721 0.012(3) 0.030(4) 0.009(4) 0.007(3) -0.002(3) 0.004(3) C731 0.025(4) 0.014(3) 0.011(3) 0.008(3) -0.001(3) -0.003(4) C741 0.018(4) 0.016(4) 0.020(4) 0.012(3) -0.002(3) -0.002(3) C751 0.016(3) 0.035(4) 0.018(3) 0.024(3) 0.007(3) 0.007(3) C761 0.067(6) 0.019(4) 0.039(5) 0.013(3) 0.001(4) 0.008(4) C771 0.039(5) 0.067(6) 0.025(4) 0.032(4) -0.003(3) -0.020(4) C781 0.053(5) 0.041(5) 0.020(4) 0.007(3) 0.005(4) 0.014(4) C791 0.043(5) 0.052(5) 0.046(5) 0.035(4) -0.027(4) -0.025(4) C801 0.021(4) 0.083(7) 0.044(5) 0.044(5) 0.007(3) 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 Ru2 C3 2.164(3) . ? Ru2 C4 2.192(3) . ? Ru2 C2 2.197(3) . ? Ru2 C1 2.218(3) . ? Ru2 C5 2.222(3) . ? Ru2 Al1 2.6577(9) . ? Ru2 Ru3 2.6995(3) . ? Ru2 Ru1 3.0245(4) . ? Ru2 H5 1.67(4) . ? Ru2 H4 1.79(3) . ? Ru2 H3 1.73(4) . ? Ru3 C15 2.157(3) . ? Ru3 C11 2.178(3) . ? Ru3 C14 2.198(3) . ? Ru3 C12 2.225(3) . ? Ru3 C13 2.240(3) . ? Ru3 Al1 2.5226(9) . ? Ru3 Ru1 3.0500(4) . ? Ru3 H4 1.81(3) . ? Ru3 H2 1.75(4) . ? Ru3 H3 1.87(3) . ? Ru1 C25 2.173(3) . ? Ru1 C24 2.196(3) . ? Ru1 C21 2.198(3) . ? Ru1 C23 2.224(3) . ? Ru1 C22 2.225(3) . ? Ru1 Al1 2.4195(9) . ? Ru1 H5 1.75(4) . ? Ru1 H2 1.66(4) . ? Ru1 H1 1.58(4) . ? Ru4 C53 2.164(3) . ? Ru4 C52 2.179(3) . ? Ru4 C51 2.198(3) . ? Ru4 C54 2.202(3) . ? Ru4 C55 2.246(3) . ? Ru4 Al2 2.6729(9) . ? Ru4 Ru5 2.7052(3) . ? Ru4 Ru6 3.0054(4) . ? Ru4 H85 1.65(3) . ? Ru4 H81 1.81(4) . ? Ru4 H82 1.81(3) . ? Ru5 C65 2.163(3) . ? Ru5 C64 2.173(3) . ? Ru5 C61 2.199(3) . ? Ru5 C63 2.209(3) . ? Ru5 C62 2.249(3) . ? Ru5 Al2 2.5287(9) . ? Ru5 Ru6 3.0247(4) . ? Ru5 H85 1.75(3) . ? Ru5 H82 1.82(3) . ? Ru5 H84 1.98(3) . ? Ru6 C72 2.141(3) . ? Ru6 C73 2.157(3) . ? Ru6 C71 2.188(3) . ? Ru6 C731 2.203(3) . ? Ru6 C74 2.213(3) . ? Ru6 C741 2.217(3) . ? Ru6 C75 2.232(3) . ? Ru6 C721 2.255(3) . ? Ru6 C751 2.277(3) . ? Ru6 C711 2.300(3) . ? Ru6 Al2 2.4198(10) . ? Ru6 H81 1.72(4) . ? Ru6 H83 1.64(4) . ? Ru6 H84 1.37(3) . ? Al1 C31 2.033(3) . ? Al1 H1 1.76(3) . ? Al2 C41 2.026(3) . ? Al2 H83 1.79(4) . ? Al2 H84 2.06(3) . ? C1 C5 1.429(4) . ? C1 C2 1.434(4) . ? C1 C6 1.497(4) . ? C2 C3 1.438(4) . ? C2 C7 1.491(4) . ? C3 C4 1.421(4) . ? C3 C8 1.505(4) . ? C4 C5 1.443(4) . ? C4 C9 1.493(4) . ? C5 C10 1.495(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C15 1.433(4) . ? C11 C12 1.441(4) . ? C11 C16 1.495(4) . ? C12 C13 1.423(4) . ? C12 C17 1.489(4) . ? C13 C14 1.434(4) . ? C13 C18 1.490(4) . ? C14 C15 1.430(4) . ? C14 C19 1.501(4) . ? C15 C20 1.504(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C25 1.427(4) . ? C21 C22 1.440(4) . ? C21 C26 1.497(4) . ? C22 C23 1.427(4) . ? C22 C27 1.499(4) . ? C23 C24 1.434(4) . ? C23 C28 1.497(4) . ? C24 C25 1.443(4) . ? C24 C29 1.493(4) . ? C25 C30 1.504(4) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.487(4) . ? C31 C35 1.493(4) . ? C31 C36 1.535(4) . ? C32 C33 1.348(4) . ? C32 C37 1.499(4) . ? C33 C34 1.455(5) . ? C33 C38 1.504(5) . ? C34 C35 1.355(5) . ? C34 C39 1.518(5) . ? C35 C40 1.501(5) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C45 1.480(4) . ? C41 C42 1.491(4) . ? C41 C46 1.545(4) . ? C42 C43 1.352(4) . ? C42 C47 1.495(4) . ? C43 C44 1.460(4) . ? C43 C48 1.500(4) . ? C44 C45 1.359(4) . ? C44 C49 1.500(4) . ? C45 C50 1.503(4) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C55 1.424(4) . ? C51 C52 1.438(4) . ? C51 C56 1.510(4) . ? C52 C53 1.433(4) . ? C52 C57 1.492(4) . ? C53 C54 1.444(4) . ? C53 C58 1.499(4) . ? C54 C55 1.428(4) . ? C54 C59 1.492(4) . ? C55 C60 1.486(4) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.414(4) . ? C61 C65 1.436(4) . ? C61 C66 1.499(4) . ? C62 C63 1.431(4) . ? C62 C67 1.495(4) . ? C63 C64 1.438(4) . ? C63 C68 1.497(4) . ? C64 C65 1.434(4) . ? C64 C69 1.499(4) . ? C65 C70 1.493(4) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C75 1.4209(15) . ? C71 C72 1.4209(15) . ? C71 C76 1.5103(16) . ? C72 C73 1.4208(15) . ? C72 C77 1.5104(16) . ? C73 C74 1.4207(15) . ? C73 C78 1.5103(16) . ? C74 C75 1.4208(15) . ? C74 C79 1.5105(16) . ? C75 C80 1.5104(16) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C711 C721 1.4214(15) . ? C711 C751 1.4222(15) . ? C711 C761 1.5115(15) . ? C721 C731 1.4215(14) . ? C721 C771 1.5114(16) . ? C731 C741 1.4220(15) . ? C731 C781 1.5115(15) . ? C741 C751 1.4217(15) . ? C741 C791 1.5112(16) . ? C751 C801 1.5114(16) . ? C761 H76D 0.9800 . ? C761 H76E 0.9800 . ? C761 H76F 0.9800 . ? C771 H77D 0.9800 . ? C771 H77E 0.9800 . ? C771 H77F 0.9800 . ? C781 H78D 0.9800 . ? C781 H78E 0.9800 . ? C781 H78F 0.9800 . ? C791 H79D 0.9800 . ? C791 H79E 0.9800 . ? C791 H79F 0.9800 . ? C801 H80D 0.9800 . ? C801 H80E 0.9800 . ? C801 H80F 0.9800 . ? 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 C3 Ru2 C4 38.07(11) . . ? C3 Ru2 C2 38.50(11) . . ? C4 Ru2 C2 63.91(11) . . ? C3 Ru2 C1 63.57(11) . . ? C4 Ru2 C1 63.26(11) . . ? C2 Ru2 C1 37.90(11) . . ? C3 Ru2 C5 63.80(12) . . ? C4 Ru2 C5 38.16(11) . . ? C2 Ru2 C5 63.64(12) . . ? C1 Ru2 C5 37.55(11) . . ? C3 Ru2 Al1 152.49(9) . . ? C4 Ru2 Al1 118.28(9) . . ? C2 Ru2 Al1 162.84(9) . . ? C1 Ru2 Al1 125.90(8) . . ? C5 Ru2 Al1 106.74(8) . . ? C3 Ru2 Ru3 117.82(8) . . ? C4 Ru2 Ru3 122.13(8) . . ? C2 Ru2 Ru3 139.04(9) . . ? C1 Ru2 Ru3 173.48(8) . . ? C5 Ru2 Ru3 148.95(8) . . ? Al1 Ru2 Ru3 56.18(2) . . ? C3 Ru2 Ru1 156.64(8) . . ? C4 Ru2 Ru1 163.24(9) . . ? C2 Ru2 Ru1 123.26(8) . . ? C1 Ru2 Ru1 111.88(8) . . ? C5 Ru2 Ru1 128.01(8) . . ? Al1 Ru2 Ru1 49.89(2) . . ? Ru3 Ru2 Ru1 64.102(9) . . ? C3 Ru2 H5 144.0(14) . . ? C4 Ru2 H5 139.1(14) . . ? C2 Ru2 H5 105.8(14) . . ? C1 Ru2 H5 84.4(14) . . ? C5 Ru2 H5 101.0(14) . . ? Al1 Ru2 H5 60.7(14) . . ? Ru3 Ru2 H5 92.2(14) . . ? Ru1 Ru2 H5 28.6(14) . . ? C3 Ru2 H4 98.6(10) . . ? C4 Ru2 H4 128.9(10) . . ? C2 Ru2 H4 100.4(11) . . ? C1 Ru2 H4 132.7(11) . . ? C5 Ru2 H4 162.0(10) . . ? Al1 Ru2 H4 90.8(10) . . ? Ru3 Ru2 H4 41.6(11) . . ? Ru1 Ru2 H4 66.9(10) . . ? H5 Ru2 H4 91.1(17) . . ? C3 Ru2 H3 101.0(11) . . ? C4 Ru2 H3 83.7(11) . . ? C2 Ru2 H3 139.5(11) . . ? C1 Ru2 H3 143.0(11) . . ? C5 Ru2 H3 105.7(11) . . ? Al1 Ru2 H3 54.9(11) . . ? Ru3 Ru2 H3 43.5(11) . . ? Ru1 Ru2 H3 94.8(11) . . ? H5 Ru2 H3 114.7(18) . . ? H4 Ru2 H3 80.7(16) . . ? C15 Ru3 C11 38.62(11) . . ? C15 Ru3 C14 38.34(11) . . ? C11 Ru3 C14 64.19(11) . . ? C15 Ru3 C12 63.85(11) . . ? C11 Ru3 C12 38.20(11) . . ? C14 Ru3 C12 63.31(11) . . ? C15 Ru3 C13 63.29(11) . . ? C11 Ru3 C13 63.19(10) . . ? C14 Ru3 C13 37.68(11) . . ? C12 Ru3 C13 37.16(10) . . ? C15 Ru3 Al1 109.50(8) . . ? C11 Ru3 Al1 144.89(8) . . ? C14 Ru3 Al1 100.07(8) . . ? C12 Ru3 Al1 161.06(8) . . ? C13 Ru3 Al1 123.98(8) . . ? C15 Ru3 Ru2 126.35(8) . . ? C11 Ru3 Ru2 119.53(8) . . ? C14 Ru3 Ru2 153.46(8) . . ? C12 Ru3 Ru2 137.66(8) . . ? C13 Ru3 Ru2 168.70(8) . . ? Al1 Ru3 Ru2 61.07(2) . . ? C15 Ru3 Ru1 153.97(8) . . ? C11 Ru3 Ru1 164.71(8) . . ? C14 Ru3 Ru1 121.07(8) . . ? C12 Ru3 Ru1 128.64(8) . . ? C13 Ru3 Ru1 111.17(7) . . ? Al1 Ru3 Ru1 50.38(2) . . ? Ru2 Ru3 Ru1 63.131(9) . . ? C15 Ru3 H4 138.6(10) . . ? C11 Ru3 H4 105.3(10) . . ? C14 Ru3 H4 164.3(11) . . ? C12 Ru3 H4 101.1(11) . . ? C13 Ru3 H4 128.1(10) . . ? Al1 Ru3 H4 94.9(11) . . ? Ru2 Ru3 H4 41.2(10) . . ? Ru1 Ru3 H4 66.1(10) . . ? C15 Ru3 H2 134.1(13) . . ? C11 Ru3 H2 149.1(13) . . ? C14 Ru3 H2 96.9(13) . . ? C12 Ru3 H2 112.3(13) . . ? C13 Ru3 H2 86.7(13) . . ? Al1 Ru3 H2 58.3(13) . . ? Ru2 Ru3 H2 88.6(13) . . ? Ru1 Ru3 H2 25.7(13) . . ? H4 Ru3 H2 87.1(16) . . ? C15 Ru3 H3 88.7(11) . . ? C11 Ru3 H3 99.3(11) . . ? C14 Ru3 H3 115.4(11) . . ? C12 Ru3 H3 136.3(11) . . ? C13 Ru3 H3 151.3(11) . . ? Al1 Ru3 H3 57.4(11) . . ? Ru2 Ru3 H3 39.6(11) . . ? Ru1 Ru3 H3 91.1(11) . . ? H4 Ru3 H3 76.7(15) . . ? H2 Ru3 H3 111.2(17) . . ? C25 Ru1 C24 38.58(11) . . ? C25 Ru1 C21 38.11(11) . . ? C24 Ru1 C21 64.14(12) . . ? C25 Ru1 C23 63.53(12) . . ? C24 Ru1 C23 37.86(11) . . ? C21 Ru1 C23 63.41(12) . . ? C25 Ru1 C22 63.36(12) . . ? C24 Ru1 C22 63.32(12) . . ? C21 Ru1 C22 37.99(12) . . ? C23 Ru1 C22 37.41(12) . . ? C25 Ru1 Al1 133.95(9) . . ? C24 Ru1 Al1 143.67(9) . . ? C21 Ru1 Al1 138.06(9) . . ? C23 Ru1 Al1 158.10(8) . . ? C22 Ru1 Al1 153.00(9) . . ? C25 Ru1 Ru2 155.87(8) . . ? C24 Ru1 Ru2 118.08(8) . . ? C21 Ru1 Ru2 153.93(9) . . ? C23 Ru1 Ru2 101.56(8) . . ? C22 Ru1 Ru2 117.26(8) . . ? Al1 Ru1 Ru2 57.15(2) . . ? C25 Ru1 Ru3 150.55(8) . . ? C24 Ru1 Ru3 157.63(9) . . ? C21 Ru1 Ru3 114.22(8) . . ? C23 Ru1 Ru3 120.10(8) . . ? C22 Ru1 Ru3 100.97(8) . . ? Al1 Ru1 Ru3 53.43(2) . . ? Ru2 Ru1 Ru3 52.767(8) . . ? C25 Ru1 H5 129.9(14) . . ? C24 Ru1 H5 95.4(14) . . ? C21 Ru1 H5 155.7(14) . . ? C23 Ru1 H5 92.5(14) . . ? C22 Ru1 H5 122.5(14) . . ? Al1 Ru1 H5 66.2(14) . . ? Ru2 Ru1 H5 27.1(14) . . ? Ru3 Ru1 H5 79.4(14) . . ? C25 Ru1 H2 124.0(13) . . ? C24 Ru1 H2 153.7(13) . . ? C21 Ru1 H2 91.2(13) . . ? C23 Ru1 H2 124.1(14) . . ? C22 Ru1 H2 91.8(14) . . ? Al1 Ru1 H2 61.6(13) . . ? Ru2 Ru1 H2 79.8(13) . . ? Ru3 Ru1 H2 27.3(13) . . ? H5 Ru1 H2 106.0(19) . . ? C25 Ru1 H1 87.7(13) . . ? C24 Ru1 H1 106.5(13) . . ? C21 Ru1 H1 107.1(12) . . ? C23 Ru1 H1 144.3(13) . . ? C22 Ru1 H1 145.1(12) . . ? Al1 Ru1 H1 46.5(13) . . ? Ru2 Ru1 H1 97.2(12) . . ? Ru3 Ru1 H1 95.4(13) . . ? H5 Ru1 H1 90.5(18) . . ? H2 Ru1 H1 88.9(19) . . ? C53 Ru4 C52 38.53(11) . . ? C53 Ru4 C51 64.01(11) . . ? C52 Ru4 C51 38.34(11) . . ? C53 Ru4 C54 38.61(11) . . ? C52 Ru4 C54 64.24(11) . . ? C51 Ru4 C54 63.34(11) . . ? C53 Ru4 C55 63.41(11) . . ? C52 Ru4 C55 63.34(11) . . ? C51 Ru4 C55 37.36(11) . . ? C54 Ru4 C55 37.44(11) . . ? C53 Ru4 Al2 153.27(9) . . ? C52 Ru4 Al2 118.76(8) . . ? C51 Ru4 Al2 107.47(8) . . ? C54 Ru4 Al2 162.63(8) . . ? C55 Ru4 Al2 126.41(8) . . ? C53 Ru4 Ru5 117.37(8) . . ? C52 Ru4 Ru5 121.65(8) . . ? C51 Ru4 Ru5 149.08(8) . . ? C54 Ru4 Ru5 139.04(8) . . ? C55 Ru4 Ru5 173.56(8) . . ? Al2 Ru4 Ru5 56.09(2) . . ? C53 Ru4 Ru6 155.34(8) . . ? C52 Ru4 Ru6 164.51(8) . . ? C51 Ru4 Ru6 129.20(8) . . ? C54 Ru4 Ru6 122.75(8) . . ? C55 Ru4 Ru6 112.67(8) . . ? Al2 Ru4 Ru6 50.03(2) . . ? Ru5 Ru4 Ru6 63.711(9) . . ? C53 Ru4 H85 102.9(12) . . ? C52 Ru4 H85 87.6(12) . . ? C51 Ru4 H85 110.8(12) . . ? C54 Ru4 H85 141.2(12) . . ? C55 Ru4 H85 147.8(12) . . ? Al2 Ru4 H85 54.6(12) . . ? Ru5 Ru4 H85 38.5(12) . . ? Ru6 Ru4 H85 91.5(12) . . ? C53 Ru4 H81 147.0(13) . . ? C52 Ru4 H81 136.6(13) . . ? C51 Ru4 H81 98.8(13) . . ? C54 Ru4 H81 109.0(13) . . ? C55 Ru4 H81 85.6(13) . . ? Al2 Ru4 H81 56.1(13) . . ? Ru5 Ru4 H81 92.1(13) . . ? Ru6 Ru4 H81 30.7(13) . . ? H85 Ru4 H81 109.7(18) . . ? C53 Ru4 H82 97.7(10) . . ? C52 Ru4 H82 128.2(10) . . ? C51 Ru4 H82 161.2(10) . . ? C54 Ru4 H82 100.1(10) . . ? C55 Ru4 H82 132.4(10) . . ? Al2 Ru4 H82 90.8(10) . . ? Ru5 Ru4 H82 41.8(10) . . ? Ru6 Ru4 H82 66.3(10) . . ? H85 Ru4 H82 75.9(15) . . ? H81 Ru4 H82 95.0(16) . . ? C65 Ru5 C64 38.64(11) . . ? C65 Ru5 C61 38.42(11) . . ? C64 Ru5 C61 64.08(11) . . ? C65 Ru5 C63 64.06(11) . . ? C64 Ru5 C63 38.30(11) . . ? C61 Ru5 C63 63.24(11) . . ? C65 Ru5 C62 63.05(12) . . ? C64 Ru5 C62 63.14(11) . . ? C61 Ru5 C62 37.05(11) . . ? C63 Ru5 C62 37.44(11) . . ? C65 Ru5 Al2 111.75(9) . . ? C64 Ru5 Al2 147.30(9) . . ? C61 Ru5 Al2 101.58(8) . . ? C63 Ru5 Al2 161.22(8) . . ? C62 Ru5 Al2 123.79(8) . . ? C65 Ru5 Ru4 125.18(8) . . ? C64 Ru5 Ru4 118.30(8) . . ? C61 Ru5 Ru4 153.31(8) . . ? C63 Ru5 Ru4 136.92(8) . . ? C62 Ru5 Ru4 169.62(8) . . ? Al2 Ru5 Ru4 61.31(2) . . ? C65 Ru5 Ru6 157.52(8) . . ? C64 Ru5 Ru6 161.78(9) . . ? C61 Ru5 Ru6 123.98(8) . . ? C63 Ru5 Ru6 126.95(8) . . ? C62 Ru5 Ru6 112.14(8) . . ? Al2 Ru5 Ru6 50.70(2) . . ? Ru4 Ru5 Ru6 62.980(9) . . ? C65 Ru5 H85 91.6(12) . . ? C64 Ru5 H85 101.3(12) . . ? C61 Ru5 H85 118.4(12) . . ? C63 Ru5 H85 137.8(12) . . ? C62 Ru5 H85 153.9(12) . . ? Al2 Ru5 H85 57.9(12) . . ? Ru4 Ru5 H85 35.9(12) . . ? Ru6 Ru5 H85 88.9(12) . . ? C65 Ru5 H82 135.6(10) . . ? C64 Ru5 H82 102.6(10) . . ? C61 Ru5 H82 162.9(10) . . ? C63 Ru5 H82 99.7(10) . . ? C62 Ru5 H82 128.6(10) . . ? Al2 Ru5 H82 95.3(10) . . ? Ru4 Ru5 H82 41.5(10) . . ? Ru6 Ru5 H82 65.7(10) . . ? H85 Ru5 H82 73.3(15) . . ? C65 Ru5 H84 139.9(9) . . ? C64 Ru5 H84 155.2(9) . . ? C61 Ru5 H84 103.4(9) . . ? C63 Ru5 H84 117.5(9) . . ? C62 Ru5 H84 93.7(9) . . ? Al2 Ru5 H84 52.6(9) . . ? Ru4 Ru5 H84 82.8(9) . . ? Ru6 Ru5 H84 20.8(9) . . ? H85 Ru5 H84 103.4(15) . . ? H82 Ru5 H84 84.5(13) . . ? C72 Ru6 C73 38.60(6) . . ? C72 Ru6 C71 38.30(6) . . ? C73 Ru6 C71 63.88(9) . . ? C72 Ru6 C731 47.02(11) . . ? C73 Ru6 C731 14.46(10) . . ? C71 Ru6 C731 62.45(10) . . ? C72 Ru6 C74 63.70(9) . . ? C73 Ru6 C74 37.91(6) . . ? C71 Ru6 C74 62.97(9) . . ? C731 Ru6 C74 23.47(10) . . ? C72 Ru6 C741 63.04(10) . . ? C73 Ru6 C741 50.45(10) . . ? C71 Ru6 C741 49.02(10) . . ? C731 Ru6 C741 37.53(5) . . ? C74 Ru6 C741 19.48(9) . . ? C72 Ru6 C75 63.39(9) . . ? C73 Ru6 C75 63.14(9) . . ? C71 Ru6 C75 37.48(5) . . ? C731 Ru6 C75 52.31(9) . . ? C74 Ru6 C75 37.27(5) . . ? C741 Ru6 C75 17.85(9) . . ? C72 Ru6 C721 13.89(11) . . ? C73 Ru6 C721 26.20(11) . . ? C71 Ru6 C721 49.47(10) . . ? C731 Ru6 C721 37.16(5) . . ? C74 Ru6 C721 57.46(10) . . ? C741 Ru6 C721 61.91(8) . . ? C75 Ru6 C721 66.97(9) . . ? C72 Ru6 C751 52.51(10) . . ? C73 Ru6 C751 67.93(10) . . ? C71 Ru6 C751 17.68(9) . . ? C731 Ru6 C751 61.77(8) . . ? C74 Ru6 C751 54.43(9) . . ? C741 Ru6 C751 36.86(5) . . ? C75 Ru6 C751 21.62(9) . . ? C721 Ru6 C751 61.01(8) . . ? C72 Ru6 C711 22.94(10) . . ? C73 Ru6 C711 57.55(10) . . ? C71 Ru6 C711 18.86(9) . . ? C731 Ru6 C711 61.38(8) . . ? C74 Ru6 C711 70.10(9) . . ? C741 Ru6 C711 61.20(8) . . ? C75 Ru6 C711 53.82(9) . . ? C721 Ru6 C711 36.3 . . ? C751 Ru6 C711 36.2 . . ? C72 Ru6 Al2 139.65(8) . . ? C73 Ru6 Al2 132.74(8) . . ? C71 Ru6 Al2 155.82(8) . . ? C731 Ru6 Al2 138.69(8) . . ? C74 Ru6 Al2 141.20(8) . . ? C741 Ru6 Al2 153.17(8) . . ? C75 Ru6 Al2 156.94(8) . . ? C721 Ru6 Al2 135.38(8) . . ? C751 Ru6 Al2 159.21(7) . . ? C711 Ru6 Al2 145.62(7) . . ? C72 Ru6 Ru4 157.51(9) . . ? C73 Ru6 Ru4 148.91(9) . . ? C71 Ru6 Ru4 119.35(9) . . ? C731 Ru6 Ru4 135.31(7) . . ? C74 Ru6 Ru4 112.88(8) . . ? C741 Ru6 Ru4 105.87(7) . . ? C75 Ru6 Ru4 99.84(7) . . ? C721 Ru6 Ru4 166.77(7) . . ? C751 Ru6 Ru4 106.39(7) . . ? C711 Ru6 Ru4 134.95(7) . . ? Al2 Ru6 Ru4 57.83(2) . . ? C72 Ru6 H81 153.4(14) . . ? C73 Ru6 H81 118.9(14) . . ? C71 Ru6 H81 129.7(15) . . ? C731 Ru6 H81 107.8(14) . . ? C74 Ru6 H81 89.7(14) . . ? C741 Ru6 H81 91.7(14) . . ? C75 Ru6 H81 95.4(14) . . ? C721 Ru6 H81 144.8(14) . . ? C751 Ru6 H81 112.2(15) . . ? C711 Ru6 H81 148.4(15) . . ? Al2 Ru6 H81 63.0(14) . . ? Ru4 Ru6 H81 32.6(14) . . ? C72 Ru6 H83 103.4(13) . . ? C73 Ru6 H83 85.2(13) . . ? C71 Ru6 H83 141.7(13) . . ? C731 Ru6 H83 93.0(13) . . ? C74 Ru6 H83 106.3(13) . . ? C741 Ru6 H83 125.8(13) . . ? C75 Ru6 H83 143.5(13) . . ? C721 Ru6 H83 93.0(13) . . ? C751 Ru6 H83 152.8(13) . . ? C711 Ru6 H83 124.3(13) . . ? Al2 Ru6 H83 47.6(13) . . ? Ru4 Ru6 H83 98.8(13) . . ? H81 Ru6 H83 84.0(19) . . ? C72 Ru6 H84 96.5(13) . . ? C73 Ru6 H84 128.1(14) . . ? C71 Ru6 H84 98.1(14) . . ? C731 Ru6 H84 141.5(13) . . ? C74 Ru6 H84 159.3(14) . . ? C741 Ru6 H84 146.4(14) . . ? C75 Ru6 H84 130.1(14) . . ? C721 Ru6 H84 104.6(13) . . ? C751 Ru6 H84 109.6(14) . . ? C711 Ru6 H84 89.3(14) . . ? Al2 Ru6 H84 58.2(14) . . ? Ru4 Ru6 H84 82.9(13) . . ? H81 Ru6 H84 110(2) . . ? H83 Ru6 H84 83.2(19) . . ? C31 Al1 Ru1 139.66(10) . . ? C31 Al1 Ru3 138.34(10) . . ? Ru1 Al1 Ru3 76.18(3) . . ? C31 Al1 Ru2 134.61(10) . . ? Ru1 Al1 Ru2 72.95(3) . . ? Ru3 Al1 Ru2 62.75(2) . . ? C31 Al1 H1 99.2(12) . . ? Ru1 Al1 H1 40.6(12) . . ? Ru3 Al1 H1 111.4(12) . . ? Ru2 Al1 H1 106.6(12) . . ? C41 Al2 Ru6 137.87(10) . . ? C41 Al2 Ru5 140.90(9) . . ? Ru6 Al2 Ru5 75.32(3) . . ? C41 Al2 Ru4 135.49(9) . . ? Ru6 Al2 Ru4 72.14(3) . . ? Ru5 Al2 Ru4 62.60(2) . . ? C41 Al2 H83 95.2(13) . . ? Ru6 Al2 H83 42.8(13) . . ? Ru5 Al2 H83 112.3(12) . . ? Ru4 Al2 H83 107.8(12) . . ? C41 Al2 H84 142.1(9) . . ? Ru6 Al2 H84 34.4(9) . . ? Ru5 Al2 H84 49.9(9) . . ? Ru4 Al2 H84 82.2(9) . . ? H83 Al2 H84 62.6(15) . . ? C5 C1 C2 108.9(3) . . ? C5 C1 C6 125.4(3) . . ? C2 C1 C6 125.4(3) . . ? C5 C1 Ru2 71.37(17) . . ? C2 C1 Ru2 70.25(17) . . ? C6 C1 Ru2 129.2(2) . . ? C1 C2 C3 107.0(3) . . ? C1 C2 C7 126.5(3) . . ? C3 C2 C7 125.9(3) . . ? C1 C2 Ru2 71.85(17) . . ? C3 C2 Ru2 69.49(17) . . ? C7 C2 Ru2 130.7(2) . . ? C4 C3 C2 108.7(3) . . ? C4 C3 C8 125.7(3) . . ? C2 C3 C8 125.2(3) . . ? C4 C3 Ru2 72.04(17) . . ? C2 C3 Ru2 72.01(17) . . ? C8 C3 Ru2 127.4(2) . . ? C3 C4 C5 108.1(3) . . ? C3 C4 C9 124.2(3) . . ? C5 C4 C9 127.4(3) . . ? C3 C4 Ru2 69.89(17) . . ? C5 C4 Ru2 72.06(17) . . ? C9 C4 Ru2 128.8(2) . . ? C1 C5 C4 107.3(3) . . ? C1 C5 C10 125.1(3) . . ? C4 C5 C10 126.9(3) . . ? C1 C5 Ru2 71.08(17) . . ? C4 C5 Ru2 69.78(17) . . ? C10 C5 Ru2 132.0(2) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C15 C11 C12 107.5(2) . . ? C15 C11 C16 125.8(3) . . ? C12 C11 C16 125.8(3) . . ? C15 C11 Ru3 69.89(16) . . ? C12 C11 Ru3 72.66(16) . . ? C16 C11 Ru3 131.6(2) . . ? C13 C12 C11 107.9(3) . . ? C13 C12 C17 126.1(3) . . ? C11 C12 C17 125.7(3) . . ? C13 C12 Ru3 72.01(17) . . ? C11 C12 Ru3 69.14(16) . . ? C17 C12 Ru3 129.5(2) . . ? C12 C13 C14 108.7(3) . . ? C12 C13 C18 125.5(3) . . ? C14 C13 C18 125.4(3) . . ? C12 C13 Ru3 70.84(16) . . ? C14 C13 Ru3 69.56(16) . . ? C18 C13 Ru3 130.7(2) . . ? C15 C14 C13 107.4(3) . . ? C15 C14 C19 126.9(3) . . ? C13 C14 C19 125.3(3) . . ? C15 C14 Ru3 69.27(16) . . ? C13 C14 Ru3 72.76(17) . . ? C19 C14 Ru3 129.3(2) . . ? C14 C15 C11 108.6(3) . . ? C14 C15 C20 125.5(3) . . ? C11 C15 C20 125.5(3) . . ? C14 C15 Ru3 72.39(16) . . ? C11 C15 Ru3 71.50(16) . . ? C20 C15 Ru3 127.8(2) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C25 C21 C22 107.4(3) . . ? C25 C21 C26 125.3(3) . . ? C22 C21 C26 126.9(3) . . ? C25 C21 Ru1 70.00(17) . . ? C22 C21 Ru1 72.01(17) . . ? C26 C21 Ru1 129.0(2) . . ? C23 C22 C21 108.4(3) . . ? C23 C22 C27 125.3(3) . . ? C21 C22 C27 126.2(3) . . ? C23 C22 Ru1 71.28(18) . . ? C21 C22 Ru1 70.00(17) . . ? C27 C22 Ru1 127.8(2) . . ? C22 C23 C24 108.4(3) . . ? C22 C23 C28 125.2(3) . . ? C24 C23 C28 126.1(3) . . ? C22 C23 Ru1 71.31(18) . . ? C24 C23 Ru1 69.99(17) . . ? C28 C23 Ru1 129.5(2) . . ? C23 C24 C25 107.1(3) . . ? C23 C24 C29 127.0(3) . . ? C25 C24 C29 125.4(3) . . ? C23 C24 Ru1 72.15(17) . . ? C25 C24 Ru1 69.87(17) . . ? C29 C24 Ru1 129.1(2) . . ? C21 C25 C24 108.7(3) . . ? C21 C25 C30 125.9(3) . . ? C24 C25 C30 125.1(3) . . ? C21 C25 Ru1 71.89(17) . . ? C24 C25 Ru1 71.55(16) . . ? C30 C25 Ru1 127.0(2) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C35 103.1(3) . . ? C32 C31 C36 116.7(3) . . ? C35 C31 C36 114.5(3) . . ? C32 C31 Al1 109.3(2) . . ? C35 C31 Al1 107.7(2) . . ? C36 C31 Al1 105.2(2) . . ? C33 C32 C31 110.2(3) . . ? C33 C32 C37 127.4(3) . . ? C31 C32 C37 122.4(3) . . ? C32 C33 C34 108.3(3) . . ? C32 C33 C38 128.6(3) . . ? C34 C33 C38 123.1(3) . . ? C35 C34 C33 109.7(3) . . ? C35 C34 C39 126.8(3) . . ? C33 C34 C39 123.5(3) . . ? C34 C35 C31 108.8(3) . . ? C34 C35 C40 127.0(3) . . ? C31 C35 C40 124.1(3) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C45 C41 C42 103.7(2) . . ? C45 C41 C46 116.6(3) . . ? C42 C41 C46 114.9(3) . . ? C45 C41 Al2 109.5(2) . . ? C42 C41 Al2 105.3(2) . . ? C46 C41 Al2 106.31(19) . . ? C43 C42 C41 108.9(3) . . ? C43 C42 C47 126.9(3) . . ? C41 C42 C47 124.2(3) . . ? C42 C43 C44 109.3(3) . . ? C42 C43 C48 127.2(3) . . ? C44 C43 C48 123.5(3) . . ? C45 C44 C43 108.5(3) . . ? C45 C44 C49 127.7(3) . . ? C43 C44 C49 123.8(3) . . ? C44 C45 C41 109.4(3) . . ? C44 C45 C50 126.7(3) . . ? C41 C45 C50 123.9(3) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C55 C51 C52 108.6(3) . . ? C55 C51 C56 125.0(3) . . ? C52 C51 C56 125.6(3) . . ? C55 C51 Ru4 73.14(17) . . ? C52 C51 Ru4 70.09(17) . . ? C56 C51 Ru4 130.3(2) . . ? C53 C52 C51 107.3(3) . . ? C53 C52 C57 126.3(3) . . ? C51 C52 C57 126.1(3) . . ? C53 C52 Ru4 70.20(17) . . ? C51 C52 Ru4 71.56(17) . . ? C57 C52 Ru4 128.1(2) . . ? C52 C53 C54 108.1(3) . . ? C52 C53 C58 126.7(3) . . ? C54 C53 C58 124.9(3) . . ? C52 C53 Ru4 71.28(17) . . ? C54 C53 Ru4 72.10(17) . . ? C58 C53 Ru4 127.6(2) . . ? C55 C54 C53 107.7(3) . . ? C55 C54 C59 127.5(3) . . ? C53 C54 C59 124.0(3) . . ? C55 C54 Ru4 72.96(17) . . ? C53 C54 Ru4 69.29(16) . . ? C59 C54 Ru4 130.7(2) . . ? C51 C55 C54 108.2(3) . . ? C51 C55 C60 125.4(3) . . ? C54 C55 C60 126.2(3) . . ? C51 C55 Ru4 69.50(16) . . ? C54 C55 Ru4 69.61(16) . . ? C60 C55 Ru4 130.9(2) . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C52 C57 H57A 109.5 . . ? C52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C53 C58 H58A 109.5 . . ? C53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C53 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C54 C59 H59A 109.5 . . ? C54 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C54 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C55 C60 H60A 109.5 . . ? C55 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C55 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 C65 108.2(3) . . ? C62 C61 C66 125.4(3) . . ? C65 C61 C66 126.1(3) . . ? C62 C61 Ru5 73.40(17) . . ? C65 C61 Ru5 69.40(16) . . ? C66 C61 Ru5 128.4(2) . . ? C61 C62 C63 108.6(3) . . ? C61 C62 C67 125.0(3) . . ? C63 C62 C67 126.1(3) . . ? C61 C62 Ru5 69.55(16) . . ? C63 C62 Ru5 69.74(16) . . ? C67 C62 Ru5 131.0(2) . . ? C62 C63 C64 107.7(3) . . ? C62 C63 C68 126.9(3) . . ? C64 C63 C68 125.1(3) . . ? C62 C63 Ru5 72.82(17) . . ? C64 C63 Ru5 69.51(16) . . ? C68 C63 Ru5 127.4(2) . . ? C65 C64 C63 107.7(3) . . ? C65 C64 C69 126.2(3) . . ? C63 C64 C69 125.5(3) . . ? C65 C64 Ru5 70.28(17) . . ? C63 C64 Ru5 72.19(17) . . ? C69 C64 Ru5 130.3(2) . . ? C64 C65 C61 107.8(3) . . ? C64 C65 C70 126.7(3) . . ? C61 C65 C70 125.3(3) . . ? C64 C65 Ru5 71.08(17) . . ? C61 C65 Ru5 72.17(17) . . ? C70 C65 Ru5 126.1(2) . . ? C61 C66 H66A 109.5 . . ? C61 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C61 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C62 C67 H67A 109.5 . . ? C62 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C62 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C63 C68 H68A 109.5 . . ? C63 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C63 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C64 C69 H69A 109.5 . . ? C64 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C64 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C65 C70 H70A 109.5 . . ? C65 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C65 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C75 C71 C72 108.0 . . ? C75 C71 C76 126.0 . . ? C72 C71 C76 126.0 . . ? C75 C71 Ru6 72.93(10) . . ? C72 C71 Ru6 69.05(10) . . ? C76 C71 Ru6 123.60(10) . . ? C73 C72 C71 108.0 . . ? C73 C72 C77 126.0 . . ? C71 C72 C77 126.0 . . ? C73 C72 Ru6 71.30(10) . . ? C71 C72 Ru6 72.65(10) . . ? C77 C72 Ru6 121.77(10) . . ? C74 C73 C72 108.0 . . ? C74 C73 C78 126.0 . . ? C72 C73 C78 126.0 . . ? C74 C73 Ru6 73.20(10) . . ? C72 C73 Ru6 70.10(10) . . ? C78 C73 Ru6 122.40(9) . . ? C73 C74 C75 108.0 . . ? C73 C74 C79 126.0 . . ? C75 C74 C79 126.0 . . ? C73 C74 Ru6 68.89(10) . . ? C75 C74 Ru6 72.08(10) . . ? C79 C74 Ru6 124.60(10) . . ? C74 C75 C71 108.0 . . ? C74 C75 C80 126.0 . . ? C71 C75 C80 126.0 . . ? C74 C75 Ru6 70.65(10) . . ? C71 C75 Ru6 69.59(10) . . ? C80 C75 Ru6 125.36(10) . . ? C71 C76 H76A 109.5 . . ? C71 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C71 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C72 C77 H77A 109.5 . . ? C72 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C72 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C73 C78 H78A 109.5 . . ? C73 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C73 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C74 C79 H79A 109.5 . . ? C74 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C74 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C75 C80 H80A 109.5 . . ? C75 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C75 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C721 C711 C751 108.0 . . ? C721 C711 C761 126.0 . . ? C751 C711 C761 126.0 . . ? C721 C711 Ru6 70.11(9) . . ? C751 C711 Ru6 70.99(9) . . ? C761 C711 Ru6 124.46(8) . . ? C711 C721 C731 108.0 . . ? C711 C721 C771 126.0 . . ? C731 C721 C771 126.0 . . ? C711 C721 Ru6 73.55(9) . . ? C731 C721 Ru6 69.43(9) . . ? C771 C721 Ru6 122.71(9) . . ? C721 C731 C741 108.0 . . ? C721 C731 C781 126.0 . . ? C741 C731 C781 126.0 . . ? C721 C731 Ru6 73.41(9) . . ? C741 C731 Ru6 71.76(9) . . ? C781 C731 Ru6 120.62(9) . . ? C751 C741 C731 108.0 . . ? C751 C741 C791 126.0 . . ? C731 C741 C791 126.0 . . ? C751 C741 Ru6 73.85(9) . . ? C731 C741 Ru6 70.72(9) . . ? C791 C741 Ru6 121.14(9) . . ? C741 C751 C711 108.0 . . ? C741 C751 C801 126.0 . . ? C711 C751 C801 126.0 . . ? C741 C751 Ru6 69.29(9) . . ? C711 C751 Ru6 72.81(9) . . ? C801 C751 Ru6 123.54(9) . . ? C711 C761 H76D 109.5 . . ? C711 C761 H76E 109.5 . . ? H76D C761 H76E 109.5 . . ? C711 C761 H76F 109.5 . . ? H76D C761 H76F 109.5 . . ? H76E C761 H76F 109.5 . . ? C721 C771 H77D 109.5 . . ? C721 C771 H77E 109.5 . . ? H77D C771 H77E 109.5 . . ? C721 C771 H77F 109.5 . . ? H77D C771 H77F 109.5 . . ? H77E C771 H77F 109.5 . . ? C731 C781 H78D 109.5 . . ? C731 C781 H78E 109.5 . . ? H78D C781 H78E 109.5 . . ? C731 C781 H78F 109.5 . . ? H78D C781 H78F 109.5 . . ? H78E C781 H78F 109.5 . . ? C741 C791 H79D 109.5 . . ? C741 C791 H79E 109.5 . . ? H79D C791 H79E 109.5 . . ? C741 C791 H79F 109.5 . . ? H79D C791 H79F 109.5 . . ? H79E C791 H79F 109.5 . . ? C751 C801 H80D 109.5 . . ? C751 C801 H80E 109.5 . . ? H80D C801 H80E 109.5 . . ? C751 C801 H80F 109.5 . . ? H80D C801 H80F 109.5 . . ? H80E C801 H80F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.58 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.918 _refine_diff_density_min -0.606 _refine_diff_density_rms 0.109 #=================================================END data_5 _database_code_depnum_ccdc_archive 'CCDC 687476' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H60 Ga Ru3' _chemical_formula_weight 913.81 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' Ga Ga 0.2307 1.6083 '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 10.9515(14) _cell_length_b 18.382(3) _cell_length_c 19.955(3) _cell_angle_alpha 87.387(11) _cell_angle_beta 88.635(11) _cell_angle_gamma 89.897(11) _cell_volume 4011.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 200 _cell_measurement_theta_min 0 _cell_measurement_theta_max 25 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.513 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1852 _exptl_absorpt_coefficient_mu 1.796 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.800 _exptl_absorpt_correction_T_max 0.835 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(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 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 32896 _diffrn_reflns_av_R_equivalents 0.0710 _diffrn_reflns_av_sigmaI/netI 0.1756 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 25.05 _reflns_number_total 14154 _reflns_number_gt 7603 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14154 _refine_ls_number_parameters 793 _refine_ls_number_restraints 36 _refine_ls_R_factor_all 0.1362 _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_ref 0.1052 _refine_ls_wR_factor_gt 0.0856 _refine_ls_goodness_of_fit_ref 0.904 _refine_ls_restrained_S_all 0.903 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.90957(6) 0.72571(4) 0.29834(4) 0.01420(19) Uani 1 1 d . . . Ru2 Ru 1.13725(6) 0.77174(4) 0.32507(4) 0.0185(2) Uani 1 1 d . . . Ru3 Ru 0.93727(7) 0.88165(4) 0.34002(4) 0.0225(2) Uani 1 1 d . . . Ru4 Ru 0.57720(6) 0.21568(4) 0.20549(4) 0.01498(19) Uani 1 1 d . . . Ru5 Ru 0.39138(6) 0.30799(4) 0.17361(4) 0.0183(2) Uani 1 1 d . . . Ru6 Ru 0.64295(7) 0.37244(4) 0.17094(5) 0.0248(2) Uani 1 1 d . . . Ga1 Ga 0.94601(9) 0.76903(6) 0.41249(5) 0.0197(3) Uani 1 1 d . . . Ga2 Ga 0.58286(9) 0.27853(6) 0.09223(5) 0.0238(3) Uani 1 1 d . . . C1 C 0.7883(8) 0.9578(5) 0.3174(5) 0.019(2) Uani 1 1 d U . . C2 C 0.8708(8) 0.9886(5) 0.3629(5) 0.026(2) Uani 1 1 d . . . C3 C 0.9871(8) 0.9959(5) 0.3305(5) 0.017(2) Uani 1 1 d . . . C4 C 0.9763(8) 0.9721(5) 0.2630(5) 0.022(2) Uani 1 1 d . . . C5 C 0.8518(8) 0.9473(5) 0.2565(5) 0.029(3) Uani 1 1 d U . . C6 C 0.6527(8) 0.9450(5) 0.3309(7) 0.052(4) Uani 1 1 d . . . H6A H 0.6065 0.9873 0.3135 0.078 Uiso 1 1 calc R . . H6B H 0.6371 0.9383 0.3793 0.078 Uiso 1 1 calc R . . H6C H 0.6270 0.9014 0.3085 0.078 Uiso 1 1 calc R . . C7 C 0.8435(9) 1.0152(6) 0.4303(6) 0.044(3) Uani 1 1 d . . . H7A H 0.8148 1.0657 0.4262 0.067 Uiso 1 1 calc R . . H7B H 0.9176 1.0128 0.4569 0.067 Uiso 1 1 calc R . . H7C H 0.7799 0.9847 0.4526 0.067 Uiso 1 1 calc R . . C8 C 1.0969(8) 1.0345(5) 0.3552(5) 0.029(3) Uani 1 1 d . . . H8A H 1.0929 1.0862 0.3414 0.044 Uiso 1 1 calc R . . H8B H 1.1713 1.0130 0.3362 0.044 Uiso 1 1 calc R . . H8C H 1.0981 1.0292 0.4043 0.044 Uiso 1 1 calc R . . C9 C 1.0708(9) 0.9764(6) 0.2080(5) 0.039(3) Uani 1 1 d . . . H9A H 1.0641 1.0233 0.1830 0.058 Uiso 1 1 calc R . . H9B H 1.0583 0.9367 0.1777 0.058 Uiso 1 1 calc R . . H9C H 1.1521 0.9719 0.2272 0.058 Uiso 1 1 calc R . . C10 C 0.8023(11) 0.9217(5) 0.1933(6) 0.056(4) Uani 1 1 d . . . H10A H 0.7720 0.9634 0.1662 0.083 Uiso 1 1 calc R . . H10B H 0.7352 0.8875 0.2037 0.083 Uiso 1 1 calc R . . H10C H 0.8671 0.8972 0.1681 0.083 Uiso 1 1 calc R . . C11 C 1.3106(8) 0.8062(6) 0.2789(6) 0.035(3) Uani 1 1 d . . . C12 C 1.3168(7) 0.8167(5) 0.3473(6) 0.026(3) Uani 1 1 d . . . C13 C 1.3045(7) 0.7483(6) 0.3827(5) 0.022(2) Uani 1 1 d . . . C14 C 1.2892(7) 0.6951(5) 0.3363(6) 0.026(3) Uani 1 1 d . . . C15 C 1.2929(8) 0.7298(7) 0.2715(6) 0.037(3) Uani 1 1 d . . . C16 C 1.3338(9) 0.8606(8) 0.2231(7) 0.081(5) Uani 1 1 d . . . H16A H 1.4218 0.8642 0.2137 0.121 Uiso 1 1 calc R . . H16B H 1.3022 0.9081 0.2357 0.121 Uiso 1 1 calc R . . H16C H 1.2925 0.8455 0.1830 0.121 Uiso 1 1 calc R . . C17 C 1.3398(9) 0.8859(7) 0.3774(9) 0.092(6) Uani 1 1 d . . . H17A H 1.4280 0.8926 0.3818 0.138 Uiso 1 1 calc R . . H17B H 1.2999 0.8861 0.4219 0.138 Uiso 1 1 calc R . . H17C H 1.3070 0.9257 0.3488 0.138 Uiso 1 1 calc R . . C18 C 1.3203(9) 0.7351(7) 0.4554(5) 0.057(4) Uani 1 1 d . . . H18A H 1.4069 0.7267 0.4644 0.085 Uiso 1 1 calc R . . H18B H 1.2728 0.6923 0.4711 0.085 Uiso 1 1 calc R . . H18C H 1.2917 0.7777 0.4792 0.085 Uiso 1 1 calc R . . C19 C 1.2830(9) 0.6142(5) 0.3499(8) 0.065(5) Uani 1 1 d . . . H19A H 1.3660 0.5944 0.3525 0.097 Uiso 1 1 calc R . . H19B H 1.2401 0.5918 0.3136 0.097 Uiso 1 1 calc R . . H19C H 1.2390 0.6036 0.3926 0.097 Uiso 1 1 calc R . . C20 C 1.2896(9) 0.6908(9) 0.2057(7) 0.088(6) Uani 1 1 d . . . H20A H 1.3727 0.6769 0.1922 0.131 Uiso 1 1 calc R . . H20B H 1.2551 0.7234 0.1708 0.131 Uiso 1 1 calc R . . H20C H 1.2388 0.6470 0.2119 0.131 Uiso 1 1 calc R . . C21 C 0.7419(8) 0.6594(5) 0.3177(5) 0.020(2) Uani 1 1 d . . . C22 C 0.7270(8) 0.7014(5) 0.2585(5) 0.024(2) Uani 1 1 d . . . C23 C 0.8177(8) 0.6836(5) 0.2112(5) 0.022(2) Uani 1 1 d . . . C24 C 0.8942(8) 0.6279(5) 0.2420(5) 0.025(2) Uani 1 1 d . . . C25 C 0.8459(8) 0.6133(5) 0.3077(5) 0.020(2) Uani 1 1 d . . . C26 C 0.6571(9) 0.6575(6) 0.3777(5) 0.040(3) Uani 1 1 d . . . H26A H 0.5921 0.6221 0.3717 0.059 Uiso 1 1 calc R . . H26B H 0.6212 0.7059 0.3827 0.059 Uiso 1 1 calc R . . H26C H 0.7026 0.6434 0.4179 0.059 Uiso 1 1 calc R . . C27 C 0.6194(8) 0.7515(5) 0.2446(6) 0.035(3) Uani 1 1 d . . . H27A H 0.5518 0.7234 0.2276 0.053 Uiso 1 1 calc R . . H27B H 0.6438 0.7896 0.2110 0.053 Uiso 1 1 calc R . . H27C H 0.5932 0.7740 0.2861 0.053 Uiso 1 1 calc R . . C28 C 0.8316(10) 0.7125(6) 0.1402(5) 0.045(3) Uani 1 1 d . . . H28A H 0.7808 0.6840 0.1114 0.068 Uiso 1 1 calc R . . H28B H 0.9174 0.7088 0.1256 0.068 Uiso 1 1 calc R . . H28C H 0.8059 0.7636 0.1372 0.068 Uiso 1 1 calc R . . C29 C 0.9947(8) 0.5868(6) 0.2091(6) 0.040(3) Uani 1 1 d . . . H29A H 0.9608 0.5443 0.1883 0.060 Uiso 1 1 calc R . . H29B H 1.0538 0.5708 0.2428 0.060 Uiso 1 1 calc R . . H29C H 1.0355 0.6184 0.1747 0.060 Uiso 1 1 calc R . . C30 C 0.8872(9) 0.5568(5) 0.3577(5) 0.038(3) Uani 1 1 d . . . H30A H 0.8431 0.5113 0.3517 0.057 Uiso 1 1 calc R . . H30B H 0.8707 0.5733 0.4031 0.057 Uiso 1 1 calc R . . H30C H 0.9751 0.5486 0.3514 0.057 Uiso 1 1 calc R . . C31 C 0.9191(8) 0.7400(5) 0.5109(5) 0.023(2) Uani 1 1 d . . . C32 C 0.9304(9) 0.6597(5) 0.5220(5) 0.025(2) Uani 1 1 d . . . C33 C 0.8172(8) 0.6308(5) 0.5357(4) 0.020(2) Uani 1 1 d . . . C34 C 0.7316(8) 0.6910(5) 0.5397(5) 0.022(2) Uani 1 1 d . . . C35 C 0.7892(8) 0.7544(5) 0.5257(4) 0.021(2) Uani 1 1 d . . . C36 C 1.0122(8) 0.7845(5) 0.5489(5) 0.032(3) Uani 1 1 d . . . H36A H 1.0034 0.7727 0.5971 0.048 Uiso 1 1 calc R . . H36B H 0.9973 0.8366 0.5401 0.048 Uiso 1 1 calc R . . H36C H 1.0952 0.7724 0.5335 0.048 Uiso 1 1 calc R . . C37 C 1.0486(8) 0.6177(5) 0.5138(5) 0.035(3) Uani 1 1 d . . . H37A H 1.0332 0.5656 0.5227 0.052 Uiso 1 1 calc R . . H37B H 1.1082 0.6345 0.5456 0.052 Uiso 1 1 calc R . . H37C H 1.0811 0.6258 0.4679 0.052 Uiso 1 1 calc R . . C38 C 0.7837(9) 0.5516(5) 0.5462(5) 0.034(3) Uani 1 1 d . . . H38A H 0.8572 0.5216 0.5411 0.050 Uiso 1 1 calc R . . H38B H 0.7241 0.5387 0.5128 0.050 Uiso 1 1 calc R . . H38C H 0.7481 0.5430 0.5914 0.050 Uiso 1 1 calc R . . C39 C 0.5981(8) 0.6778(5) 0.5577(5) 0.035(3) Uani 1 1 d . . . H39A H 0.5549 0.7245 0.5581 0.053 Uiso 1 1 calc R . . H39B H 0.5909 0.6531 0.6022 0.053 Uiso 1 1 calc R . . H39C H 0.5621 0.6472 0.5244 0.053 Uiso 1 1 calc R . . C40 C 0.7356(8) 0.8286(5) 0.5278(5) 0.031(3) Uani 1 1 d . . . H40A H 0.6478 0.8249 0.5380 0.047 Uiso 1 1 calc R . . H40B H 0.7487 0.8544 0.4842 0.047 Uiso 1 1 calc R . . H40C H 0.7750 0.8555 0.5626 0.047 Uiso 1 1 calc R . . C41 C 0.2129(7) 0.2936(5) 0.2235(5) 0.019(2) Uani 1 1 d . . . C42 C 0.2076(7) 0.2650(5) 0.1582(5) 0.016(2) Uani 1 1 d . . . C43 C 0.2301(7) 0.3240(5) 0.1103(5) 0.022(2) Uani 1 1 d . . . C44 C 0.2502(7) 0.3901(5) 0.1454(5) 0.018(2) Uani 1 1 d . . . C45 C 0.2432(7) 0.3694(5) 0.2154(5) 0.018(2) Uani 1 1 d . . . C46 C 0.1858(8) 0.2535(6) 0.2887(5) 0.037(3) Uani 1 1 d . . . H46A H 0.0979 0.2556 0.2988 0.056 Uiso 1 1 calc R . . H46B H 0.2303 0.2760 0.3244 0.056 Uiso 1 1 calc R . . H46C H 0.2113 0.2026 0.2857 0.056 Uiso 1 1 calc R . . C47 C 0.1693(8) 0.1914(5) 0.1422(6) 0.038(3) Uani 1 1 d . . . H47A H 0.0802 0.1901 0.1385 0.056 Uiso 1 1 calc R . . H47B H 0.1945 0.1566 0.1778 0.056 Uiso 1 1 calc R . . H47C H 0.2075 0.1784 0.0994 0.056 Uiso 1 1 calc R . . C48 C 0.2091(8) 0.3217(5) 0.0367(5) 0.028(3) Uani 1 1 d . . . H48A H 0.1231 0.3324 0.0279 0.042 Uiso 1 1 calc R . . H48B H 0.2295 0.2731 0.0215 0.042 Uiso 1 1 calc R . . H48C H 0.2609 0.3580 0.0125 0.042 Uiso 1 1 calc R . . C49 C 0.2693(8) 0.4644(5) 0.1147(6) 0.036(3) Uani 1 1 d . . . H49A H 0.1901 0.4880 0.1079 0.055 Uiso 1 1 calc R . . H49B H 0.3126 0.4611 0.0714 0.055 Uiso 1 1 calc R . . H49C H 0.3179 0.4930 0.1445 0.055 Uiso 1 1 calc R . . C50 C 0.2465(9) 0.4211(5) 0.2717(5) 0.033(3) Uani 1 1 d . . . H50A H 0.1645 0.4407 0.2799 0.050 Uiso 1 1 calc R . . H50B H 0.3028 0.4612 0.2594 0.050 Uiso 1 1 calc R . . H50C H 0.2746 0.3951 0.3125 0.050 Uiso 1 1 calc R . . C51 C 0.7015(8) 0.1239(5) 0.1894(5) 0.019(2) Uani 1 1 d . . . C52 C 0.7298(7) 0.1509(5) 0.2535(5) 0.017(2) Uani 1 1 d U . . C53 C 0.6243(7) 0.1472(5) 0.2949(5) 0.018(2) Uani 1 1 d U . . C54 C 0.5283(7) 0.1148(5) 0.2581(5) 0.017(2) Uani 1 1 d U . . C55 C 0.5790(8) 0.1005(5) 0.1925(5) 0.017(2) Uani 1 1 d U . . C56 C 0.7936(8) 0.1164(5) 0.1328(5) 0.029(3) Uani 1 1 d . . . H56A H 0.8348 0.0691 0.1380 0.043 Uiso 1 1 calc R . . H56B H 0.8541 0.1555 0.1338 0.043 Uiso 1 1 calc R . . H56C H 0.7518 0.1195 0.0899 0.043 Uiso 1 1 calc R . . C57 C 0.8557(7) 0.1729(5) 0.2723(5) 0.028(3) Uani 1 1 d . . . H57A H 0.8992 0.1304 0.2912 0.042 Uiso 1 1 calc R . . H57B H 0.8499 0.2103 0.3057 0.042 Uiso 1 1 calc R . . H57C H 0.9002 0.1925 0.2323 0.042 Uiso 1 1 calc R . . C58 C 0.6108(9) 0.1662(6) 0.3652(5) 0.036(3) Uani 1 1 d . . . H58A H 0.6366 0.1250 0.3944 0.054 Uiso 1 1 calc R . . H58B H 0.5251 0.1777 0.3753 0.054 Uiso 1 1 calc R . . H58C H 0.6616 0.2087 0.3730 0.054 Uiso 1 1 calc R . . C59 C 0.4047(8) 0.0918(5) 0.2863(6) 0.039(3) Uani 1 1 d . . . H59A H 0.4101 0.0425 0.3068 0.058 Uiso 1 1 calc R . . H59B H 0.3458 0.0924 0.2500 0.058 Uiso 1 1 calc R . . H59C H 0.3778 0.1256 0.3203 0.058 Uiso 1 1 calc R . . C60 C 0.5147(8) 0.0592(5) 0.1400(5) 0.032(3) Uani 1 1 d . . . H60A H 0.5310 0.0070 0.1469 0.048 Uiso 1 1 calc R . . H60B H 0.5448 0.0758 0.0952 0.048 Uiso 1 1 calc R . . H60C H 0.4265 0.0680 0.1437 0.048 Uiso 1 1 calc R . . C61 C 0.7689(10) 0.4039(5) 0.2500(6) 0.032(3) Uani 1 1 d . . . C62 C 0.8238(8) 0.4172(5) 0.1868(6) 0.029(3) Uani 1 1 d . . . C63 C 0.7477(11) 0.4697(6) 0.1533(6) 0.042(3) Uani 1 1 d . . . C64 C 0.6493(9) 0.4878(5) 0.1941(7) 0.041(3) Uani 1 1 d . . . C65 C 0.6620(10) 0.4462(6) 0.2568(6) 0.045(3) Uani 1 1 d . . . C66 C 0.8272(14) 0.3563(6) 0.3036(7) 0.092(6) Uani 1 1 d . . . H66A H 0.8784 0.3862 0.3311 0.137 Uiso 1 1 calc R . . H66B H 0.8778 0.3192 0.2827 0.137 Uiso 1 1 calc R . . H66C H 0.7634 0.3325 0.3320 0.137 Uiso 1 1 calc R . . C67 C 0.9432(9) 0.3885(7) 0.1625(8) 0.088(6) Uani 1 1 d . . . H67A H 1.0095 0.4189 0.1779 0.131 Uiso 1 1 calc R . . H67B H 0.9450 0.3894 0.1133 0.131 Uiso 1 1 calc R . . H67C H 0.9539 0.3384 0.1801 0.131 Uiso 1 1 calc R . . C68 C 0.7736(15) 0.5065(8) 0.0857(7) 0.105(6) Uani 1 1 d . . . H68A H 0.8235 0.5500 0.0910 0.157 Uiso 1 1 calc R . . H68B H 0.6964 0.5207 0.0649 0.157 Uiso 1 1 calc R . . H68C H 0.8177 0.4729 0.0570 0.157 Uiso 1 1 calc R . . C69 C 0.5570(11) 0.5458(6) 0.1839(9) 0.107(7) Uani 1 1 d . . . H69A H 0.5878 0.5914 0.2008 0.160 Uiso 1 1 calc R . . H69B H 0.4813 0.5318 0.2083 0.160 Uiso 1 1 calc R . . H69C H 0.5408 0.5526 0.1360 0.160 Uiso 1 1 calc R . . C70 C 0.5872(13) 0.4505(8) 0.3198(8) 0.119(7) Uani 1 1 d . . . H70A H 0.6194 0.4890 0.3468 0.179 Uiso 1 1 calc R . . H70B H 0.5907 0.4038 0.3453 0.179 Uiso 1 1 calc R . . H70C H 0.5023 0.4616 0.3087 0.179 Uiso 1 1 calc R . . C71 C 0.6022(8) 0.2589(5) -0.0069(5) 0.026(3) Uani 1 1 d . . . C72 C 0.5620(9) 0.1841(6) -0.0180(5) 0.026(2) Uani 1 1 d . . . C73 C 0.6624(9) 0.1427(6) -0.0309(5) 0.031(3) Uani 1 1 d . . . C74 C 0.7693(9) 0.1872(6) -0.0303(5) 0.031(3) Uani 1 1 d . . . C75 C 0.7379(8) 0.2584(6) -0.0197(5) 0.027(3) Uani 1 1 d . . . C76 C 0.5301(9) 0.3215(6) -0.0440(5) 0.046(3) Uani 1 1 d . . . H76A H 0.5361 0.3156 -0.0925 0.069 Uiso 1 1 calc R . . H76B H 0.5647 0.3686 -0.0334 0.069 Uiso 1 1 calc R . . H76C H 0.4441 0.3195 -0.0293 0.069 Uiso 1 1 calc R . . C77 C 0.4290(8) 0.1609(6) -0.0160(6) 0.043(3) Uani 1 1 d . . . H77A H 0.4237 0.1088 -0.0239 0.065 Uiso 1 1 calc R . . H77B H 0.3849 0.1887 -0.0508 0.065 Uiso 1 1 calc R . . H77C H 0.3926 0.1703 0.0282 0.065 Uiso 1 1 calc R . . C78 C 0.6658(10) 0.0623(5) -0.0411(6) 0.042(3) Uani 1 1 d . . . H78A H 0.5824 0.0429 -0.0389 0.063 Uiso 1 1 calc R . . H78B H 0.7141 0.0380 -0.0059 0.063 Uiso 1 1 calc R . . H78C H 0.7030 0.0535 -0.0851 0.063 Uiso 1 1 calc R . . C79 C 0.9007(9) 0.1621(6) -0.0442(5) 0.043(3) Uani 1 1 d . . . H79A H 0.9564 0.2034 -0.0414 0.064 Uiso 1 1 calc R . . H79B H 0.9069 0.1431 -0.0893 0.064 Uiso 1 1 calc R . . H79C H 0.9227 0.1237 -0.0110 0.064 Uiso 1 1 calc R . . C80 C 0.8185(9) 0.3236(6) -0.0221(6) 0.041(3) Uani 1 1 d . . . H80A H 0.9031 0.3087 -0.0312 0.061 Uiso 1 1 calc R . . H80B H 0.8133 0.3468 0.0211 0.061 Uiso 1 1 calc R . . H80C H 0.7923 0.3581 -0.0578 0.061 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0120(4) 0.0122(4) 0.0184(5) -0.0014(4) -0.0004(3) -0.0015(3) Ru2 0.0110(4) 0.0172(4) 0.0269(5) 0.0022(4) 0.0021(4) -0.0010(3) Ru3 0.0168(4) 0.0117(4) 0.0388(6) 0.0037(4) -0.0020(4) 0.0003(3) Ru4 0.0157(4) 0.0111(4) 0.0181(5) -0.0003(4) -0.0016(3) 0.0013(3) Ru5 0.0116(4) 0.0172(4) 0.0265(5) -0.0063(4) -0.0006(4) 0.0014(3) Ru6 0.0148(4) 0.0135(4) 0.0469(6) -0.0084(4) -0.0046(4) 0.0011(3) Ga1 0.0244(6) 0.0167(6) 0.0179(6) -0.0018(5) 0.0012(5) 0.0001(5) Ga2 0.0294(6) 0.0235(7) 0.0184(7) 0.0003(5) 0.0027(5) 0.0005(5) C1 0.019(2) 0.019(2) 0.020(2) -0.0004(10) -0.0006(10) 0.0007(10) C2 0.029(6) 0.009(5) 0.038(7) 0.006(5) -0.002(5) 0.009(4) C3 0.019(5) 0.012(5) 0.018(6) 0.005(4) -0.001(4) 0.003(4) C4 0.034(6) 0.012(5) 0.020(6) 0.003(5) 0.005(5) 0.009(4) C5 0.029(3) 0.028(3) 0.029(3) -0.0008(10) -0.0015(10) 0.0006(10) C6 0.008(5) 0.026(7) 0.120(12) 0.024(7) -0.004(6) 0.001(5) C7 0.041(7) 0.028(7) 0.064(9) -0.004(6) 0.020(6) -0.001(5) C8 0.032(6) 0.014(5) 0.041(7) 0.007(5) 0.001(5) 0.003(5) C9 0.054(7) 0.030(7) 0.029(7) 0.010(6) 0.013(6) 0.004(5) C10 0.083(9) 0.016(6) 0.068(10) 0.008(6) -0.029(8) -0.007(6) C11 0.001(5) 0.049(8) 0.052(8) 0.022(7) 0.002(5) 0.001(5) C12 0.001(5) 0.020(6) 0.058(8) -0.007(6) 0.003(5) 0.001(4) C13 0.005(5) 0.038(7) 0.023(6) -0.002(5) -0.009(4) 0.000(4) C14 0.006(5) 0.022(6) 0.050(8) -0.001(6) 0.004(5) 0.005(4) C15 0.009(5) 0.065(9) 0.041(8) -0.019(7) -0.004(5) 0.009(5) C16 0.022(7) 0.108(12) 0.105(13) 0.069(11) 0.015(7) 0.009(7) C17 0.012(6) 0.052(9) 0.218(19) -0.055(11) -0.013(9) -0.004(6) C18 0.010(6) 0.130(13) 0.030(7) 0.006(8) -0.011(5) 0.002(6) C19 0.019(6) 0.018(6) 0.157(15) -0.005(8) 0.011(7) 0.010(5) C20 0.008(6) 0.181(17) 0.078(11) -0.064(11) 0.013(6) -0.001(8) C21 0.014(5) 0.025(6) 0.021(6) -0.006(5) -0.002(4) -0.003(4) C22 0.016(5) 0.020(6) 0.040(7) -0.014(5) -0.005(5) -0.003(4) C23 0.020(5) 0.024(6) 0.023(6) -0.006(5) -0.004(5) -0.009(4) C24 0.026(6) 0.019(6) 0.032(7) -0.015(5) 0.008(5) -0.012(4) C25 0.027(6) 0.009(5) 0.024(6) 0.004(5) -0.010(5) -0.011(4) C26 0.035(6) 0.045(7) 0.039(8) -0.016(6) 0.011(5) -0.012(5) C27 0.018(6) 0.022(6) 0.067(9) -0.009(6) -0.010(5) -0.003(5) C28 0.055(8) 0.055(8) 0.026(7) -0.008(6) -0.012(6) -0.018(6) C29 0.028(6) 0.043(7) 0.053(8) -0.039(6) -0.008(6) 0.004(5) C30 0.053(7) 0.012(6) 0.048(8) 0.014(6) -0.003(6) -0.014(5) C31 0.018(5) 0.022(6) 0.028(6) -0.002(5) 0.004(4) -0.002(4) C32 0.035(6) 0.021(6) 0.017(6) 0.002(5) 0.006(5) 0.007(5) C33 0.033(6) 0.016(5) 0.012(5) -0.006(4) -0.001(4) 0.004(5) C34 0.021(5) 0.024(6) 0.021(6) -0.001(5) -0.002(4) 0.002(5) C35 0.031(6) 0.021(6) 0.011(5) -0.007(5) 0.007(4) 0.008(5) C36 0.035(6) 0.039(7) 0.023(6) -0.012(5) 0.011(5) -0.006(5) C37 0.034(6) 0.030(6) 0.040(7) 0.003(6) 0.011(5) 0.003(5) C38 0.044(7) 0.023(6) 0.033(7) -0.005(5) 0.012(5) -0.003(5) C39 0.028(6) 0.031(6) 0.045(8) 0.018(6) 0.010(5) -0.009(5) C40 0.037(6) 0.027(6) 0.030(7) -0.002(5) 0.005(5) 0.004(5) C41 0.010(5) 0.027(6) 0.020(6) 0.009(5) 0.003(4) 0.005(4) C42 0.004(5) 0.022(6) 0.020(6) 0.001(5) 0.003(4) -0.001(4) C43 0.012(5) 0.039(7) 0.016(6) -0.004(5) -0.004(4) 0.003(4) C44 0.010(5) 0.027(6) 0.017(6) -0.001(5) 0.000(4) 0.001(4) C45 0.011(5) 0.020(6) 0.021(6) -0.001(5) -0.006(4) 0.009(4) C46 0.025(6) 0.045(7) 0.041(8) 0.007(6) 0.008(5) 0.007(5) C47 0.016(6) 0.029(6) 0.068(9) -0.006(6) -0.002(5) 0.001(5) C48 0.034(6) 0.034(7) 0.018(6) -0.004(5) -0.009(5) 0.007(5) C49 0.030(6) 0.026(6) 0.052(8) 0.010(6) -0.004(5) 0.008(5) C50 0.038(6) 0.030(6) 0.032(7) -0.001(5) -0.004(5) 0.009(5) C51 0.020(5) 0.016(5) 0.022(6) -0.001(5) 0.008(4) 0.001(4) C52 0.017(2) 0.017(2) 0.018(2) -0.0003(10) -0.0008(10) -0.0001(10) C53 0.018(2) 0.017(2) 0.018(2) -0.0004(10) -0.0006(10) 0.0010(10) C54 0.017(2) 0.016(2) 0.017(2) -0.0002(10) -0.0001(10) 0.0001(10) C55 0.017(2) 0.016(2) 0.017(2) -0.0006(10) -0.0015(10) 0.0005(10) C56 0.041(6) 0.017(6) 0.028(6) 0.002(5) 0.007(5) 0.010(5) C57 0.013(5) 0.021(6) 0.050(7) -0.002(5) -0.006(5) 0.000(4) C58 0.047(7) 0.036(7) 0.024(7) 0.006(5) 0.003(5) 0.004(5) C59 0.026(6) 0.024(6) 0.065(9) 0.016(6) 0.001(6) -0.007(5) C60 0.033(6) 0.016(6) 0.047(8) -0.008(5) -0.003(5) -0.003(5) C61 0.062(8) 0.004(5) 0.032(7) -0.004(5) -0.021(6) -0.008(5) C62 0.023(6) 0.018(6) 0.047(8) -0.018(6) 0.005(5) -0.002(5) C63 0.055(8) 0.027(7) 0.046(8) -0.002(6) -0.006(7) -0.033(6) C64 0.023(6) 0.011(6) 0.093(11) -0.015(7) -0.029(7) 0.009(5) C65 0.046(7) 0.040(8) 0.052(9) -0.033(7) 0.017(6) -0.029(6) C66 0.192(16) 0.029(8) 0.056(10) 0.008(7) -0.061(11) -0.039(9) C67 0.014(6) 0.070(10) 0.185(17) -0.083(11) -0.001(8) 0.003(6) C68 0.180(16) 0.080(12) 0.054(11) 0.018(9) -0.035(11) -0.076(11) C69 0.067(9) 0.011(6) 0.25(2) -0.027(10) -0.080(12) 0.011(6) C70 0.117(12) 0.100(13) 0.144(16) -0.101(12) 0.108(11) -0.077(10) C71 0.030(6) 0.039(7) 0.009(5) 0.009(5) 0.014(4) 0.014(5) C72 0.031(6) 0.034(7) 0.014(6) -0.011(5) 0.005(5) -0.013(5) C73 0.035(7) 0.033(7) 0.025(7) -0.015(5) 0.003(5) -0.004(5) C74 0.028(6) 0.042(7) 0.022(6) 0.001(6) 0.003(5) 0.001(5) C75 0.026(6) 0.029(6) 0.026(7) -0.004(5) 0.004(5) -0.003(5) C76 0.051(7) 0.064(9) 0.021(7) 0.010(6) 0.012(5) 0.012(6) C77 0.036(7) 0.045(8) 0.049(8) -0.010(6) 0.001(6) -0.011(5) C78 0.058(8) 0.032(7) 0.038(8) -0.007(6) -0.001(6) -0.001(6) C79 0.043(7) 0.057(8) 0.028(7) -0.013(6) 0.010(5) 0.017(6) C80 0.040(7) 0.045(8) 0.037(8) 0.001(6) 0.008(6) -0.004(6) _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 C24 2.172(9) . ? Ru1 C25 2.181(9) . ? Ru1 C23 2.201(9) . ? Ru1 C21 2.222(9) . ? Ru1 C22 2.223(9) . ? Ru1 Ga1 2.4884(13) . ? Ru1 Ru2 2.7074(11) . ? Ru1 Ru3 3.0388(11) . ? Ru2 C15 2.152(10) . ? Ru2 C11 2.173(10) . ? Ru2 C14 2.187(8) . ? Ru2 C12 2.197(9) . ? Ru2 C13 2.217(8) . ? Ru2 Ga1 2.6926(14) . ? Ru2 Ru3 2.9959(11) . ? Ru3 C2 2.160(9) . ? Ru3 C3 2.170(9) . ? Ru3 C1 2.190(8) . ? Ru3 C5 2.235(9) . ? Ru3 C4 2.246(9) . ? Ru3 Ga1 2.4736(13) . ? Ru4 C55 2.145(9) . ? Ru4 C54 2.152(9) . ? Ru4 C51 2.196(8) . ? Ru4 C53 2.206(9) . ? Ru4 C52 2.257(8) . ? Ru4 Ga2 2.4903(13) . ? Ru4 Ru5 2.7158(10) . ? Ru4 Ru6 3.0167(12) . ? Ru5 C45 2.150(8) . ? Ru5 C41 2.184(9) . ? Ru5 C42 2.198(8) . ? Ru5 C43 2.208(8) . ? Ru5 C44 2.223(8) . ? Ru5 Ga2 2.6910(14) . ? Ru5 Ru6 2.9993(11) . ? Ru6 C63 2.137(10) . ? Ru6 C62 2.182(9) . ? Ru6 C64 2.192(9) . ? Ru6 C61 2.217(9) . ? Ru6 C65 2.247(11) . ? Ru6 Ga2 2.4861(14) . ? Ga1 C31 2.026(10) . ? Ga2 C71 2.033(9) . ? C1 C5 1.405(13) . ? C1 C2 1.432(12) . ? C1 C6 1.519(12) . ? C2 C3 1.419(12) . ? C2 C7 1.476(14) . ? C3 C4 1.442(12) . ? C3 C8 1.502(12) . ? C4 C5 1.449(12) . ? C4 C9 1.490(13) . ? C5 C10 1.482(14) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.389(14) . ? C11 C15 1.434(15) . ? C11 C16 1.480(14) . ? C12 C13 1.418(13) . ? C12 C17 1.458(14) . ? C13 C14 1.389(13) . ? C13 C18 1.476(13) . ? C14 C15 1.416(14) . ? C14 C19 1.500(13) . ? C15 C20 1.524(15) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.395(13) . ? C21 C25 1.435(12) . ? C21 C26 1.496(13) . ? C22 C23 1.402(13) . ? C22 C27 1.517(11) . ? C23 C24 1.446(12) . ? C23 C28 1.495(13) . ? C24 C25 1.416(13) . ? C24 C29 1.489(12) . ? C25 C30 1.485(12) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C35 1.472(12) . ? C31 C32 1.489(12) . ? C31 C36 1.543(12) . ? C32 C33 1.366(12) . ? C32 C37 1.515(11) . ? C33 C34 1.453(11) . ? C33 C38 1.505(12) . ? C34 C35 1.342(12) . ? C34 C39 1.514(12) . ? C35 C40 1.486(12) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.431(12) . ? C41 C45 1.434(12) . ? C41 C46 1.489(12) . ? C42 C43 1.431(12) . ? C42 C47 1.468(12) . ? C43 C44 1.449(12) . ? C43 C48 1.494(12) . ? C44 C45 1.433(12) . ? C44 C49 1.484(12) . ? C45 C50 1.505(12) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C55 1.409(11) . ? C51 C52 1.432(12) . ? C51 C56 1.507(12) . ? C52 C53 1.404(12) . ? C52 C57 1.499(11) . ? C53 C54 1.441(11) . ? C53 C58 1.466(12) . ? C54 C55 1.446(12) . ? C54 C59 1.507(12) . ? C55 C60 1.509(12) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.394(14) . ? C61 C65 1.412(14) . ? C61 C66 1.505(14) . ? C62 C63 1.428(14) . ? C62 C67 1.489(13) . ? C63 C64 1.384(15) . ? C63 C68 1.503(16) . ? C64 C65 1.446(16) . ? C64 C69 1.478(12) . ? C65 C70 1.488(16) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C72 1.473(13) . ? C71 C75 1.502(12) . ? C71 C76 1.562(12) . ? C72 C73 1.362(12) . ? C72 C77 1.517(12) . ? C73 C74 1.430(13) . ? C73 C78 1.501(13) . ? C74 C75 1.377(13) . ? C74 C79 1.533(12) . ? C75 C80 1.487(13) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? 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 C24 Ru1 C25 38.0(3) . . ? C24 Ru1 C23 38.6(3) . . ? C25 Ru1 C23 63.2(3) . . ? C24 Ru1 C21 63.6(3) . . ? C25 Ru1 C21 38.0(3) . . ? C23 Ru1 C21 62.3(4) . . ? C24 Ru1 C22 63.1(3) . . ? C25 Ru1 C22 62.3(3) . . ? C23 Ru1 C22 36.9(3) . . ? C21 Ru1 C22 36.6(3) . . ? C24 Ru1 Ga1 142.8(3) . . ? C25 Ru1 Ga1 108.8(3) . . ? C23 Ru1 Ga1 161.5(2) . . ? C21 Ru1 Ga1 100.8(2) . . ? C22 Ru1 Ga1 124.8(3) . . ? C24 Ru1 Ru2 117.4(2) . . ? C25 Ru1 Ru2 125.6(2) . . ? C23 Ru1 Ru2 136.2(2) . . ? C21 Ru1 Ru2 154.4(2) . . ? C22 Ru1 Ru2 169.0(3) . . ? Ga1 Ru1 Ru2 62.26(3) . . ? C24 Ru1 Ru3 164.7(3) . . ? C25 Ru1 Ru3 156.0(3) . . ? C23 Ru1 Ru3 129.6(2) . . ? C21 Ru1 Ru3 123.9(2) . . ? C22 Ru1 Ru3 113.8(2) . . ? Ga1 Ru1 Ru3 52.02(3) . . ? Ru2 Ru1 Ru3 62.54(3) . . ? C15 Ru2 C11 38.7(4) . . ? C15 Ru2 C14 38.1(4) . . ? C11 Ru2 C14 63.8(4) . . ? C15 Ru2 C12 62.9(4) . . ? C11 Ru2 C12 37.1(4) . . ? C14 Ru2 C12 62.6(3) . . ? C15 Ru2 C13 62.5(4) . . ? C11 Ru2 C13 62.7(4) . . ? C14 Ru2 C13 36.8(3) . . ? C12 Ru2 C13 37.5(3) . . ? C15 Ru2 Ga1 156.9(3) . . ? C11 Ru2 Ga1 158.4(4) . . ? C14 Ru2 Ga1 121.5(3) . . ? C12 Ru2 Ga1 123.5(3) . . ? C13 Ru2 Ga1 107.8(3) . . ? C15 Ru2 Ru1 120.1(3) . . ? C11 Ru2 Ru1 143.6(3) . . ? C14 Ru2 Ru1 121.4(3) . . ? C12 Ru2 Ru1 176.1(2) . . ? C13 Ru2 Ru1 145.4(3) . . ? Ga1 Ru2 Ru1 54.88(3) . . ? C15 Ru2 Ru3 151.1(3) . . ? C11 Ru2 Ru3 119.1(3) . . ? C14 Ru2 Ru3 168.0(3) . . ? C12 Ru2 Ru3 111.9(2) . . ? C13 Ru2 Ru3 132.4(3) . . ? Ga1 Ru2 Ru3 51.21(3) . . ? Ru1 Ru2 Ru3 64.16(3) . . ? C2 Ru3 C3 38.2(3) . . ? C2 Ru3 C1 38.4(3) . . ? C3 Ru3 C1 64.1(3) . . ? C2 Ru3 C5 63.1(4) . . ? C3 Ru3 C5 63.7(3) . . ? C1 Ru3 C5 37.0(3) . . ? C2 Ru3 C4 63.2(4) . . ? C3 Ru3 C4 38.1(3) . . ? C1 Ru3 C4 62.9(3) . . ? C5 Ru3 C4 37.7(3) . . ? C2 Ru3 Ga1 129.7(3) . . ? C3 Ru3 Ga1 145.0(2) . . ? C1 Ru3 Ga1 132.0(3) . . ? C5 Ru3 Ga1 150.1(3) . . ? C4 Ru3 Ga1 164.6(2) . . ? C2 Ru3 Ru2 152.4(3) . . ? C3 Ru3 Ru2 117.6(2) . . ? C1 Ru3 Ru2 162.1(3) . . ? C5 Ru3 Ru2 125.9(3) . . ? C4 Ru3 Ru2 106.6(2) . . ? Ga1 Ru3 Ru2 58.05(3) . . ? C2 Ru3 Ru1 154.3(3) . . ? C3 Ru3 Ru1 157.6(2) . . ? C1 Ru3 Ru1 117.7(2) . . ? C5 Ru3 Ru1 103.5(3) . . ? C4 Ru3 Ru1 120.6(2) . . ? Ga1 Ru3 Ru1 52.46(3) . . ? Ru2 Ru3 Ru1 53.31(2) . . ? C55 Ru4 C54 39.3(3) . . ? C55 Ru4 C51 37.9(3) . . ? C54 Ru4 C51 64.4(3) . . ? C55 Ru4 C53 64.3(3) . . ? C54 Ru4 C53 38.6(3) . . ? C51 Ru4 C53 63.2(3) . . ? C55 Ru4 C52 62.8(3) . . ? C54 Ru4 C52 63.0(3) . . ? C51 Ru4 C52 37.5(3) . . ? C53 Ru4 C52 36.7(3) . . ? C55 Ru4 Ga2 108.0(2) . . ? C54 Ru4 Ga2 142.9(2) . . ? C51 Ru4 Ga2 101.1(2) . . ? C53 Ru4 Ga2 163.0(2) . . ? C52 Ru4 Ga2 126.6(2) . . ? C55 Ru4 Ru5 125.8(2) . . ? C54 Ru4 Ru5 116.7(2) . . ? C51 Ru4 Ru5 154.9(2) . . ? C53 Ru4 Ru5 134.9(2) . . ? C52 Ru4 Ru5 167.5(2) . . ? Ga2 Ru4 Ru5 62.07(3) . . ? C55 Ru4 Ru6 155.4(2) . . ? C54 Ru4 Ru6 163.9(2) . . ? C51 Ru4 Ru6 123.7(2) . . ? C53 Ru4 Ru6 129.0(2) . . ? C52 Ru4 Ru6 113.6(2) . . ? Ga2 Ru4 Ru6 52.62(3) . . ? Ru5 Ru4 Ru6 62.84(3) . . ? C45 Ru5 C41 38.6(3) . . ? C45 Ru5 C42 64.4(3) . . ? C41 Ru5 C42 38.1(3) . . ? C45 Ru5 C43 63.7(3) . . ? C41 Ru5 C43 63.3(3) . . ? C42 Ru5 C43 37.9(3) . . ? C45 Ru5 C44 38.2(3) . . ? C41 Ru5 C44 64.1(3) . . ? C42 Ru5 C44 64.2(3) . . ? C43 Ru5 C44 38.2(3) . . ? C45 Ru5 Ga2 158.0(3) . . ? C41 Ru5 Ga2 158.1(3) . . ? C42 Ru5 Ga2 122.4(2) . . ? C43 Ru5 Ga2 107.6(2) . . ? C44 Ru5 Ga2 122.4(2) . . ? C45 Ru5 Ru4 143.5(2) . . ? C41 Ru5 Ru4 119.9(2) . . ? C42 Ru5 Ru4 120.1(2) . . ? C43 Ru5 Ru4 144.4(3) . . ? C44 Ru5 Ru4 175.5(2) . . ? Ga2 Ru5 Ru4 54.85(3) . . ? C45 Ru5 Ru6 118.5(2) . . ? C41 Ru5 Ru6 149.4(3) . . ? C42 Ru5 Ru6 170.8(2) . . ? C43 Ru5 Ru6 134.0(3) . . ? C44 Ru5 Ru6 112.1(2) . . ? Ga2 Ru5 Ru6 51.46(3) . . ? Ru4 Ru5 Ru6 63.49(3) . . ? C63 Ru6 C62 38.6(4) . . ? C63 Ru6 C64 37.3(4) . . ? C62 Ru6 C64 63.9(3) . . ? C63 Ru6 C61 62.1(4) . . ? C62 Ru6 C61 36.9(4) . . ? C64 Ru6 C61 62.6(4) . . ? C63 Ru6 C65 62.4(4) . . ? C62 Ru6 C65 62.8(4) . . ? C64 Ru6 C65 38.0(4) . . ? C61 Ru6 C65 36.9(4) . . ? C63 Ru6 Ga2 130.2(3) . . ? C62 Ru6 Ga2 128.7(3) . . ? C64 Ru6 Ga2 148.2(3) . . ? C61 Ru6 Ga2 147.2(3) . . ? C65 Ru6 Ga2 166.8(3) . . ? C63 Ru6 Ru5 145.2(3) . . ? C62 Ru6 Ru5 170.6(3) . . ? C64 Ru6 Ru5 114.6(3) . . ? C61 Ru6 Ru5 133.7(3) . . ? C65 Ru6 Ru5 109.9(3) . . ? Ga2 Ru6 Ru5 57.85(3) . . ? C63 Ru6 Ru4 161.2(3) . . ? C62 Ru6 Ru4 122.9(3) . . ? C64 Ru6 Ru4 152.1(4) . . ? C61 Ru6 Ru4 105.4(3) . . ? C65 Ru6 Ru4 117.1(3) . . ? Ga2 Ru6 Ru4 52.75(3) . . ? Ru5 Ru6 Ru4 53.67(2) . . ? C31 Ga1 Ru3 137.4(3) . . ? C31 Ga1 Ru1 141.5(3) . . ? Ru3 Ga1 Ru1 75.53(4) . . ? C31 Ga1 Ru2 135.9(2) . . ? Ru3 Ga1 Ru2 70.74(4) . . ? Ru1 Ga1 Ru2 62.86(4) . . ? C71 Ga2 Ru6 138.6(3) . . ? C71 Ga2 Ru4 141.9(3) . . ? Ru6 Ga2 Ru4 74.63(4) . . ? C71 Ga2 Ru5 134.3(3) . . ? Ru6 Ga2 Ru5 70.68(4) . . ? Ru4 Ga2 Ru5 63.08(4) . . ? C5 C1 C2 108.3(8) . . ? C5 C1 C6 126.1(9) . . ? C2 C1 C6 125.4(9) . . ? C5 C1 Ru3 73.3(5) . . ? C2 C1 Ru3 69.7(5) . . ? C6 C1 Ru3 126.9(6) . . ? C3 C2 C1 108.5(9) . . ? C3 C2 C7 123.2(9) . . ? C1 C2 C7 128.2(9) . . ? C3 C2 Ru3 71.3(5) . . ? C1 C2 Ru3 71.9(5) . . ? C7 C2 Ru3 126.5(7) . . ? C2 C3 C4 107.8(8) . . ? C2 C3 C8 127.2(9) . . ? C4 C3 C8 124.1(8) . . ? C2 C3 Ru3 70.5(5) . . ? C4 C3 Ru3 73.8(5) . . ? C8 C3 Ru3 130.0(6) . . ? C3 C4 C5 107.0(8) . . ? C3 C4 C9 127.4(9) . . ? C5 C4 C9 125.4(9) . . ? C3 C4 Ru3 68.1(5) . . ? C5 C4 Ru3 70.7(5) . . ? C9 C4 Ru3 129.4(6) . . ? C1 C5 C4 108.3(9) . . ? C1 C5 C10 127.8(10) . . ? C4 C5 C10 123.7(10) . . ? C1 C5 Ru3 69.7(5) . . ? C4 C5 Ru3 71.5(5) . . ? C10 C5 Ru3 128.4(7) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C15 107.0(10) . . ? C12 C11 C16 127.5(12) . . ? C15 C11 C16 125.1(12) . . ? C12 C11 Ru2 72.4(6) . . ? C15 C11 Ru2 69.8(6) . . ? C16 C11 Ru2 128.8(6) . . ? C11 C12 C13 108.9(9) . . ? C11 C12 C17 125.5(12) . . ? C13 C12 C17 125.5(12) . . ? C11 C12 Ru2 70.5(6) . . ? C13 C12 Ru2 72.0(5) . . ? C17 C12 Ru2 126.3(6) . . ? C14 C13 C12 108.3(9) . . ? C14 C13 C18 125.8(10) . . ? C12 C13 C18 125.5(10) . . ? C14 C13 Ru2 70.4(5) . . ? C12 C13 Ru2 70.5(5) . . ? C18 C13 Ru2 130.3(7) . . ? C13 C14 C15 107.8(9) . . ? C13 C14 C19 127.4(11) . . ? C15 C14 C19 124.5(11) . . ? C13 C14 Ru2 72.8(5) . . ? C15 C14 Ru2 69.6(5) . . ? C19 C14 Ru2 127.9(6) . . ? C14 C15 C11 108.0(10) . . ? C14 C15 C20 125.2(12) . . ? C11 C15 C20 126.7(12) . . ? C14 C15 Ru2 72.3(6) . . ? C11 C15 Ru2 71.4(6) . . ? C20 C15 Ru2 125.8(6) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C25 107.3(8) . . ? C22 C21 C26 126.0(8) . . ? C25 C21 C26 126.5(9) . . ? C22 C21 Ru1 71.8(5) . . ? C25 C21 Ru1 69.4(5) . . ? C26 C21 Ru1 128.8(7) . . ? C21 C22 C23 109.8(8) . . ? C21 C22 C27 124.7(9) . . ? C23 C22 C27 125.1(10) . . ? C21 C22 Ru1 71.7(5) . . ? C23 C22 Ru1 70.7(5) . . ? C27 C22 Ru1 130.0(6) . . ? C22 C23 C24 107.8(9) . . ? C22 C23 C28 127.5(9) . . ? C24 C23 C28 124.7(9) . . ? C22 C23 Ru1 72.4(5) . . ? C24 C23 Ru1 69.6(5) . . ? C28 C23 Ru1 125.9(7) . . ? C25 C24 C23 106.6(8) . . ? C25 C24 C29 125.8(9) . . ? C23 C24 C29 127.2(9) . . ? C25 C24 Ru1 71.3(5) . . ? C23 C24 Ru1 71.8(5) . . ? C29 C24 Ru1 127.6(6) . . ? C24 C25 C21 108.6(8) . . ? C24 C25 C30 127.4(9) . . ? C21 C25 C30 123.9(9) . . ? C24 C25 Ru1 70.7(5) . . ? C21 C25 Ru1 72.5(5) . . ? C30 C25 Ru1 125.9(6) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C35 C31 C32 103.8(8) . . ? C35 C31 C36 116.4(8) . . ? C32 C31 C36 114.5(8) . . ? C35 C31 Ga1 105.7(6) . . ? C32 C31 Ga1 110.4(6) . . ? C36 C31 Ga1 105.7(6) . . ? C33 C32 C31 109.1(8) . . ? C33 C32 C37 126.5(9) . . ? C31 C32 C37 124.3(8) . . ? C32 C33 C34 107.6(8) . . ? C32 C33 C38 127.6(8) . . ? C34 C33 C38 124.8(8) . . ? C35 C34 C33 110.2(8) . . ? C35 C34 C39 128.7(8) . . ? C33 C34 C39 121.1(9) . . ? C34 C35 C31 109.1(8) . . ? C34 C35 C40 127.0(9) . . ? C31 C35 C40 123.8(9) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C45 108.0(8) . . ? C42 C41 C46 126.6(9) . . ? C45 C41 C46 125.4(9) . . ? C42 C41 Ru5 71.5(5) . . ? C45 C41 Ru5 69.4(5) . . ? C46 C41 Ru5 127.0(6) . . ? C43 C42 C41 107.3(8) . . ? C43 C42 C47 125.4(9) . . ? C41 C42 C47 126.7(9) . . ? C43 C42 Ru5 71.4(5) . . ? C41 C42 Ru5 70.4(5) . . ? C47 C42 Ru5 129.8(6) . . ? C42 C43 C44 109.4(8) . . ? C42 C43 C48 124.9(9) . . ? C44 C43 C48 124.5(9) . . ? C42 C43 Ru5 70.7(5) . . ? C44 C43 Ru5 71.5(5) . . ? C48 C43 Ru5 134.2(6) . . ? C45 C44 C43 105.9(8) . . ? C45 C44 C49 127.2(9) . . ? C43 C44 C49 126.8(9) . . ? C45 C44 Ru5 68.1(5) . . ? C43 C44 Ru5 70.3(5) . . ? C49 C44 Ru5 127.8(6) . . ? C44 C45 C41 109.3(8) . . ? C44 C45 C50 125.3(8) . . ? C41 C45 C50 124.7(9) . . ? C44 C45 Ru5 73.7(5) . . ? C41 C45 Ru5 72.0(5) . . ? C50 C45 Ru5 128.2(6) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C55 C51 C52 107.8(8) . . ? C55 C51 C56 127.8(9) . . ? C52 C51 C56 124.1(8) . . ? C55 C51 Ru4 69.1(5) . . ? C52 C51 Ru4 73.6(5) . . ? C56 C51 Ru4 127.4(6) . . ? C53 C52 C51 108.8(8) . . ? C53 C52 C57 127.5(8) . . ? C51 C52 C57 123.5(8) . . ? C53 C52 Ru4 69.7(5) . . ? C51 C52 Ru4 68.9(5) . . ? C57 C52 Ru4 131.1(6) . . ? C52 C53 C54 108.1(8) . . ? C52 C53 C58 128.2(8) . . ? C54 C53 C58 123.5(8) . . ? C52 C53 Ru4 73.7(5) . . ? C54 C53 Ru4 68.7(5) . . ? C58 C53 Ru4 127.0(6) . . ? C53 C54 C55 106.8(8) . . ? C53 C54 C59 125.9(9) . . ? C55 C54 C59 126.9(8) . . ? C53 C54 Ru4 72.7(5) . . ? C55 C54 Ru4 70.1(5) . . ? C59 C54 Ru4 128.0(6) . . ? C51 C55 C54 108.4(8) . . ? C51 C55 C60 126.4(9) . . ? C54 C55 C60 124.8(8) . . ? C51 C55 Ru4 73.1(5) . . ? C54 C55 Ru4 70.6(5) . . ? C60 C55 Ru4 127.8(6) . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C52 C57 H57A 109.5 . . ? C52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C53 C58 H58A 109.5 . . ? C53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C53 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C54 C59 H59A 109.5 . . ? C54 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C54 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C55 C60 H60A 109.5 . . ? C55 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C55 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 C65 110.6(9) . . ? C62 C61 C66 122.3(11) . . ? C65 C61 C66 126.8(12) . . ? C62 C61 Ru6 70.2(6) . . ? C65 C61 Ru6 72.7(6) . . ? C66 C61 Ru6 128.7(7) . . ? C61 C62 C63 105.5(9) . . ? C61 C62 C67 127.0(11) . . ? C63 C62 C67 127.2(12) . . ? C61 C62 Ru6 72.9(6) . . ? C63 C62 Ru6 69.0(5) . . ? C67 C62 Ru6 127.2(7) . . ? C64 C63 C62 110.7(11) . . ? C64 C63 C68 123.0(12) . . ? C62 C63 C68 126.0(12) . . ? C64 C63 Ru6 73.5(6) . . ? C62 C63 Ru6 72.4(6) . . ? C68 C63 Ru6 125.2(8) . . ? C63 C64 C65 106.8(9) . . ? C63 C64 C69 129.4(14) . . ? C65 C64 C69 123.2(13) . . ? C63 C64 Ru6 69.2(6) . . ? C65 C64 Ru6 73.1(6) . . ? C69 C64 Ru6 130.1(7) . . ? C61 C65 C64 106.5(10) . . ? C61 C65 C70 124.8(13) . . ? C64 C65 C70 128.5(13) . . ? C61 C65 Ru6 70.4(6) . . ? C64 C65 Ru6 68.9(6) . . ? C70 C65 Ru6 129.9(8) . . ? C61 C66 H66A 109.5 . . ? C61 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C61 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C62 C67 H67A 109.5 . . ? C62 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C62 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C63 C68 H68A 109.5 . . ? C63 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C63 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C64 C69 H69A 109.5 . . ? C64 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C64 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C65 C70 H70A 109.5 . . ? C65 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C65 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C72 C71 C75 105.2(8) . . ? C72 C71 C76 116.3(9) . . ? C75 C71 C76 115.9(8) . . ? C72 C71 Ga2 109.3(6) . . ? C75 C71 Ga2 104.4(6) . . ? C76 C71 Ga2 105.0(6) . . ? C73 C72 C71 108.5(8) . . ? C73 C72 C77 128.0(9) . . ? C71 C72 C77 123.4(9) . . ? C72 C73 C74 109.3(9) . . ? C72 C73 C78 127.1(9) . . ? C74 C73 C78 123.5(9) . . ? C75 C74 C73 110.4(9) . . ? C75 C74 C79 123.5(10) . . ? C73 C74 C79 125.9(10) . . ? C74 C75 C80 128.3(9) . . ? C74 C75 C71 106.2(9) . . ? C80 C75 C71 125.5(9) . . ? C71 C76 H76A 109.5 . . ? C71 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C71 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C72 C77 H77A 109.5 . . ? C72 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C72 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C73 C78 H78A 109.5 . . ? C73 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C73 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C74 C79 H79A 109.5 . . ? C74 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C74 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C75 C80 H80A 109.5 . . ? C75 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C75 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.250 _refine_diff_density_min -1.498 _refine_diff_density_rms 0.141 #=================================================END