Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name T.Matsumoto N.Itakura Y.Nakaya K.Tatsumi _publ_contact_author_name 'Tsuyoshi Matsumoto' _publ_contact_author_email tmatsu@chem.nagoya-u.ac.jp data__5b-Dmp(Dep)Ge(S)(H)RuPEt3-BArF4 _database_code_depnum_ccdc_archive 'CCDC 789927' #TrackingRef '- 5b-6bcif-rev.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C72 H66 B F24 Ge P Ru S' _chemical_formula_moiety 'C72 H66 B F24 Ge P Ru S' _chemical_formula_weight 1633.77 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.057(3) _cell_length_b 16.670(4) _cell_length_c 20.047(3) _cell_angle_alpha 68.826(12) _cell_angle_beta 70.639(11) _cell_angle_gamma 79.729(13) _cell_volume 3536.9(14) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9581 _cell_measurement_theta_min 3.10 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.534 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1650.00 _exptl_absorpt_coefficient_mu 0.796 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.887 _exptl_absorpt_correction_T_max 0.961 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 29042 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_max 0.958 _diffrn_measured_fraction_theta_full 0.958 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The bond distances for C56-F10, C56-F12, and C56-F26 were restrained to 1.34(2) A. ; _reflns_number_total 15512 _reflns_number_gt 11128 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1597 _refine_ls_number_restraints 3 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 15512 _refine_ls_number_parameters 906 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0625P)^2^+9.5032P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.910 _refine_diff_density_min -1.120 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ge Ge 0.155 1.800 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.69352(3) 0.85198(2) 0.767735(18) 0.02151(9) Uani 1.0 2 d . . . Ge1 Ge 0.63180(4) 0.72992(3) 0.74083(2) 0.02102(11) Uani 1.0 2 d . . . S1 S 0.65709(9) 0.85282(7) 0.65396(6) 0.0231(2) Uani 1.0 2 d . . . P1 P 0.89136(9) 0.86336(7) 0.70134(6) 0.0244(3) Uani 1.0 2 d . . . F1 F 0.4559(4) 0.0891(3) 0.8986(3) 0.0719(12) Uani 1.0 2 d . . . F2 F 0.3333(4) 0.0514(5) 1.0089(3) 0.121(3) Uani 1.0 2 d . . . F3 F 0.4299(3) -0.0393(3) 0.9593(2) 0.0550(9) Uani 1.0 2 d . . . F4 F 0.0795(3) -0.14480(17) 0.89160(16) 0.0371(7) Uani 1.0 2 d . . . F5 F -0.0722(3) -0.07511(18) 0.94044(18) 0.0431(7) Uani 1.0 2 d . . . F6 F 0.0426(3) -0.15270(19) 1.00619(16) 0.0469(8) Uani 1.0 2 d . . . F7 F -0.2996(3) 0.3040(2) 0.88116(18) 0.0542(9) Uani 1.0 2 d . . . F8 F -0.2998(3) 0.16733(17) 0.91097(14) 0.0385(7) Uani 1.0 2 d . . . F9 F -0.4010(3) 0.2498(3) 0.83969(16) 0.0507(9) Uani 1.0 2 d . . . F10 F -0.0308(8) 0.3406(6) 0.5279(5) 0.074(3) Uiso 0.5000 2 d . . . F11 F -0.2205(5) 0.3414(4) 0.5720(4) 0.0283(15) Uiso 0.5000 2 d . . . F12 F -0.1070(9) 0.2273(6) 0.5584(6) 0.084(3) Uiso 0.5000 2 d . . . F13 F 0.3731(3) 0.0088(3) 0.5162(2) 0.0560(10) Uani 1.0 2 d . . . F14 F 0.1949(3) 0.0586(2) 0.54281(17) 0.0452(8) Uani 1.0 2 d . . . F15 F 0.2521(4) -0.04587(19) 0.62633(19) 0.0553(9) Uani 1.0 2 d . . . F16 F 0.6519(3) 0.1759(3) 0.52460(18) 0.0502(8) Uani 1.0 2 d . . . F17 F 0.5740(3) 0.29471(18) 0.54291(17) 0.0431(7) Uani 1.0 2 d . . . F18 F 0.6192(3) 0.1900(2) 0.63164(16) 0.0462(8) Uani 1.0 2 d . . . F19 F 0.1223(4) 0.5278(3) 0.5870(3) 0.0888(16) Uani 1.0 2 d . . . F20 F 0.3057(3) 0.5204(3) 0.56896(18) 0.0601(10) Uani 1.0 2 d . . . F21 F 0.1998(5) 0.6017(3) 0.6279(3) 0.0886(15) Uani 1.0 2 d . . . F22 F 0.2162(4) 0.3728(4) 0.9273(3) 0.0844(15) Uani 1.0 2 d . . . F23 F 0.1133(5) 0.4894(3) 0.8947(3) 0.0837(14) Uani 1.0 2 d . . . F24 F 0.0324(3) 0.3704(3) 0.94839(18) 0.0567(9) Uani 1.0 2 d . . . F25 F -0.0396(6) 0.2677(4) 0.5321(4) 0.0430(14) Uiso 0.5000 2 d . . . F26 F -0.0635(5) 0.3897(4) 0.5436(3) 0.0302(11) Uiso 0.5000 2 d . . . F27 F -0.2137(6) 0.3157(5) 0.5670(4) 0.0303(15) Uiso 0.5000 2 d . . . C1 C 0.4755(4) 0.7144(3) 0.8168(3) 0.0232(9) Uani 1.0 2 d . . . C2 C 0.4416(4) 0.7662(3) 0.8633(3) 0.0249(9) Uani 1.0 2 d . . . C3 C 0.3343(4) 0.7551(3) 0.9198(3) 0.0292(10) Uani 1.0 2 d . . . C4 C 0.2597(4) 0.6944(3) 0.9289(3) 0.0335(11) Uani 1.0 2 d . . . C5 C 0.2915(4) 0.6456(3) 0.8814(3) 0.0290(10) Uani 1.0 2 d . . . C6 C 0.3990(4) 0.6545(3) 0.8254(3) 0.0241(9) Uani 1.0 2 d . . . C7 C 0.5174(4) 0.8340(3) 0.8521(3) 0.0226(9) Uani 1.0 2 d . . . C8 C 0.6057(4) 0.8159(3) 0.8905(3) 0.0252(9) Uani 1.0 2 d . . . C9 C 0.6856(4) 0.8786(3) 0.8709(3) 0.0300(10) Uani 1.0 2 d . . . C10 C 0.6787(5) 0.9613(3) 0.8157(3) 0.0311(10) Uani 1.0 2 d . . . C11 C 0.5911(4) 0.9781(3) 0.7796(3) 0.0284(10) Uani 1.0 2 d . . . C12 C 0.5082(4) 0.9167(3) 0.7981(3) 0.0244(9) Uani 1.0 2 d . . . C13 C 0.6114(5) 0.7335(3) 0.9530(3) 0.0310(10) Uani 1.0 2 d . . . C14 C 0.7581(5) 1.0300(4) 0.8003(3) 0.0409(12) Uani 1.0 2 d . . . C15 C 0.4149(4) 0.9399(3) 0.7591(3) 0.0324(10) Uani 1.0 2 d . . . C16 C 0.4305(4) 0.6013(3) 0.7750(3) 0.0260(9) Uani 1.0 2 d . . . C17 C 0.4220(4) 0.6392(3) 0.7012(3) 0.0294(10) Uani 1.0 2 d . . . C18 C 0.4545(4) 0.5892(4) 0.6545(3) 0.0361(11) Uani 1.0 2 d . . . C19 C 0.4946(5) 0.5029(4) 0.6777(4) 0.0396(12) Uani 1.0 2 d . . . C20 C 0.4997(5) 0.4666(4) 0.7511(3) 0.0371(11) Uani 1.0 2 d . . . C21 C 0.4681(4) 0.5133(3) 0.8002(3) 0.0302(10) Uani 1.0 2 d . . . C22 C 0.3758(5) 0.7315(3) 0.6731(3) 0.0340(11) Uani 1.0 2 d . . . C23 C 0.5333(6) 0.4496(5) 0.6256(4) 0.0577(17) Uani 1.0 2 d . . . C24 C 0.4757(5) 0.4699(3) 0.8791(3) 0.0369(11) Uani 1.0 2 d . . . C25 C 0.7273(4) 0.6268(3) 0.7243(3) 0.0220(8) Uani 1.0 2 d . . . C26 C 0.7598(4) 0.6155(3) 0.6538(3) 0.0263(9) Uani 1.0 2 d . . . C27 C 0.8290(4) 0.5410(3) 0.6445(3) 0.0320(10) Uani 1.0 2 d . . . C28 C 0.8645(5) 0.4800(3) 0.7036(3) 0.0354(11) Uani 1.0 2 d . . . C29 C 0.8308(4) 0.4916(3) 0.7730(3) 0.0311(10) Uani 1.0 2 d . . . C30 C 0.7634(4) 0.5643(3) 0.7850(3) 0.0240(9) Uani 1.0 2 d . . . C31 C 0.7266(4) 0.6819(3) 0.5867(3) 0.0270(9) Uani 1.0 2 d . . . C32 C 0.7364(5) 0.6507(4) 0.5217(3) 0.0352(11) Uani 1.0 2 d . . . C33 C 0.7291(4) 0.5778(3) 0.8601(3) 0.0309(10) Uani 1.0 2 d . . . C34 C 0.7542(6) 0.5017(4) 0.9236(3) 0.0498(15) Uani 1.0 2 d . . . C35 C 0.9509(4) 0.7974(3) 0.6403(3) 0.0301(10) Uani 1.0 2 d . . . C36 C 1.0853(4) 0.7940(4) 0.6066(3) 0.0369(11) Uani 1.0 2 d . . . C37 C 0.9887(5) 0.8343(4) 0.7613(3) 0.0354(11) Uani 1.0 2 d . . . C38 C 0.9863(5) 0.7410(4) 0.8120(3) 0.0454(13) Uani 1.0 2 d . . . C39 C 0.9349(5) 0.9718(3) 0.6410(3) 0.0338(11) Uani 1.0 2 d . . . C40 C 0.8656(6) 1.0177(4) 0.5853(4) 0.0523(15) Uani 1.0 2 d . . . C41 C 0.1618(4) 0.1221(3) 0.8245(3) 0.0220(8) Uani 1.0 2 d . . . C42 C 0.2536(4) 0.1153(3) 0.8553(3) 0.0233(9) Uani 1.0 2 d . . . C43 C 0.2727(4) 0.0428(3) 0.9133(3) 0.0251(9) Uani 1.0 2 d . . . C44 C 0.2023(4) -0.0267(3) 0.9432(3) 0.0252(9) Uani 1.0 2 d . . . C45 C 0.1130(4) -0.0222(3) 0.9125(3) 0.0213(8) Uani 1.0 2 d . . . C46 C 0.0935(4) 0.0507(3) 0.8542(3) 0.0229(9) Uani 1.0 2 d . . . C47 C 0.3700(4) 0.0398(4) 0.9460(3) 0.0344(11) Uani 1.0 2 d . . . C48 C 0.0410(4) -0.0980(3) 0.9383(3) 0.0259(9) Uani 1.0 2 d . . . C49 C 0.0201(4) 0.2187(3) 0.7387(3) 0.0210(8) Uani 1.0 2 d . . . C50 C -0.0834(4) 0.2176(3) 0.7983(3) 0.0234(9) Uani 1.0 2 d . . . C51 C -0.1938(4) 0.2424(3) 0.7873(3) 0.0247(9) Uani 1.0 2 d . . . C52 C -0.2073(4) 0.2699(3) 0.7159(3) 0.0265(9) Uani 1.0 2 d . . . C53 C -0.1068(4) 0.2720(3) 0.6564(3) 0.0268(9) Uani 1.0 2 d . . . C54 C 0.0041(4) 0.2467(3) 0.6680(3) 0.0243(9) Uani 1.0 2 d . . . C55 C -0.2979(4) 0.2414(3) 0.8535(3) 0.0292(10) Uani 1.0 2 d . . . C56 C -0.1130(5) 0.3056(4) 0.5780(3) 0.0419(12) Uiso 1.0 2 d . . . C57 C 0.2525(4) 0.1777(3) 0.6821(3) 0.0226(9) Uani 1.0 2 d . . . C58 C 0.2313(4) 0.1188(3) 0.6533(3) 0.0235(9) Uani 1.0 2 d . . . C59 C 0.3175(4) 0.0909(3) 0.5984(3) 0.0260(9) Uani 1.0 2 d . . . C60 C 0.4307(4) 0.1199(3) 0.5709(3) 0.0286(10) Uani 1.0 2 d . . . C61 C 0.4543(4) 0.1771(3) 0.6001(3) 0.0234(9) Uani 1.0 2 d . . . C62 C 0.3669(4) 0.2059(3) 0.6539(3) 0.0229(9) Uani 1.0 2 d . . . C63 C 0.2871(4) 0.0279(4) 0.5709(3) 0.0351(11) Uani 1.0 2 d . . . C64 C 0.5744(4) 0.2091(3) 0.5743(3) 0.0292(10) Uani 1.0 2 d . . . C65 C 0.1693(4) 0.2966(3) 0.7551(3) 0.0228(9) Uani 1.0 2 d . . . C66 C 0.1885(4) 0.3688(3) 0.6897(3) 0.0285(10) Uani 1.0 2 d . . . C67 C 0.1875(4) 0.4519(3) 0.6914(3) 0.0333(11) Uani 1.0 2 d . . . C68 C 0.1694(4) 0.4663(3) 0.7585(3) 0.0344(11) Uani 1.0 2 d . . . C69 C 0.1494(4) 0.3961(3) 0.8236(3) 0.0311(10) Uani 1.0 2 d . . . C70 C 0.1485(4) 0.3130(3) 0.8219(3) 0.0260(9) Uani 1.0 2 d . . . C71 C 0.2024(5) 0.5252(4) 0.6192(4) 0.0456(13) Uani 1.0 2 d . . . C72 C 0.1283(5) 0.4068(4) 0.8978(3) 0.0412(12) Uani 1.0 2 d . . . B1 B 0.1508(4) 0.2035(3) 0.7508(3) 0.0220(9) Uani 1.0 2 d . . . H1 H 0.744(4) 0.749(3) 0.785(3) 0.022(12) Uiso 1.0 2 d . . . H3 H 0.3121 0.7889 0.9520 0.0351 Uiso 1.0 2 calc R . . H4 H 0.1872 0.6865 0.9676 0.0402 Uiso 1.0 2 calc R . . H5 H 0.2394 0.6056 0.8871 0.0348 Uiso 1.0 2 calc R . . H9 H 0.7561 0.8617 0.8899 0.0360 Uiso 1.0 2 calc R . . H11 H 0.5966 1.0296 0.7335 0.0341 Uiso 1.0 2 calc R . . H13A H 0.5978 0.7463 0.9992 0.0372 Uiso 1.0 2 calc R . . H13B H 0.6893 0.7036 0.9408 0.0372 Uiso 1.0 2 calc R . . H13C H 0.5508 0.6968 0.9598 0.0372 Uiso 1.0 2 calc R . . H14A H 0.8386 1.0045 0.7976 0.0490 Uiso 1.0 2 calc R . . H14B H 0.7299 1.0555 0.8405 0.0490 Uiso 1.0 2 calc R . . H14C H 0.7574 1.0750 0.7526 0.0490 Uiso 1.0 2 calc R . . H15A H 0.4519 0.9530 0.7052 0.0389 Uiso 1.0 2 calc R . . H15B H 0.3665 0.9906 0.7689 0.0389 Uiso 1.0 2 calc R . . H15C H 0.3651 0.8914 0.7778 0.0389 Uiso 1.0 2 calc R . . H18 H 0.4492 0.6149 0.6048 0.0434 Uiso 1.0 2 calc R . . H20 H 0.5257 0.4075 0.7682 0.0445 Uiso 1.0 2 calc R . . H22A H 0.3610 0.7424 0.6252 0.0407 Uiso 1.0 2 calc R . . H22B H 0.4342 0.7702 0.6661 0.0407 Uiso 1.0 2 calc R . . H22C H 0.3023 0.7421 0.7096 0.0407 Uiso 1.0 2 calc R . . H23A H 0.4847 0.4001 0.6464 0.0693 Uiso 1.0 2 calc R . . H23B H 0.6162 0.4291 0.6202 0.0693 Uiso 1.0 2 calc R . . H23C H 0.5239 0.4851 0.5765 0.0693 Uiso 1.0 2 calc R . . H24A H 0.5572 0.4482 0.8779 0.0443 Uiso 1.0 2 calc R . . H24B H 0.4243 0.4217 0.9044 0.0443 Uiso 1.0 2 calc R . . H24C H 0.4504 0.5115 0.9063 0.0443 Uiso 1.0 2 calc R . . H27 H 0.8518 0.5322 0.5974 0.0384 Uiso 1.0 2 calc R . . H28 H 0.9120 0.4301 0.6964 0.0425 Uiso 1.0 2 calc R . . H29 H 0.8546 0.4487 0.8131 0.0373 Uiso 1.0 2 calc R . . H31A H 0.7774 0.7307 0.5673 0.0324 Uiso 1.0 2 calc R . . H31B H 0.6443 0.7044 0.6043 0.0324 Uiso 1.0 2 calc R . . H32A H 0.6843 0.6038 0.5394 0.0423 Uiso 1.0 2 calc R . . H32B H 0.8179 0.6300 0.5023 0.0423 Uiso 1.0 2 calc R . . H32C H 0.7131 0.6986 0.4819 0.0423 Uiso 1.0 2 calc R . . H33A H 0.7711 0.6268 0.8546 0.0371 Uiso 1.0 2 calc R . . H33B H 0.6437 0.5945 0.8741 0.0371 Uiso 1.0 2 calc R . . H34A H 0.8389 0.4854 0.9115 0.0597 Uiso 1.0 2 calc R . . H34B H 0.7111 0.4531 0.9311 0.0597 Uiso 1.0 2 calc R . . H34C H 0.7288 0.5172 0.9694 0.0597 Uiso 1.0 2 calc R . . H35A H 0.9270 0.7378 0.6692 0.0361 Uiso 1.0 2 calc R . . H35B H 0.9145 0.8197 0.5989 0.0361 Uiso 1.0 2 calc R . . H36A H 1.1227 0.7701 0.6469 0.0443 Uiso 1.0 2 calc R . . H36B H 1.1102 0.8523 0.5766 0.0443 Uiso 1.0 2 calc R . . H36C H 1.1087 0.7573 0.5748 0.0443 Uiso 1.0 2 calc R . . H37A H 1.0705 0.8456 0.7292 0.0425 Uiso 1.0 2 calc R . . H37B H 0.9658 0.8722 0.7927 0.0425 Uiso 1.0 2 calc R . . H38A H 1.0110 0.7029 0.7814 0.0545 Uiso 1.0 2 calc R . . H38B H 0.9061 0.7294 0.8450 0.0545 Uiso 1.0 2 calc R . . H38C H 1.0401 0.7305 0.8421 0.0545 Uiso 1.0 2 calc R . . H39A H 0.9261 1.0073 0.6730 0.0405 Uiso 1.0 2 calc R . . H39B H 1.0193 0.9679 0.6130 0.0405 Uiso 1.0 2 calc R . . H40A H 0.7820 1.0237 0.6123 0.0627 Uiso 1.0 2 calc R . . H40B H 0.8753 0.9841 0.5522 0.0627 Uiso 1.0 2 calc R . . H40C H 0.8948 1.0750 0.5555 0.0627 Uiso 1.0 2 calc R . . H42 H 0.3039 0.1613 0.8359 0.0280 Uiso 1.0 2 calc R . . H44 H 0.2149 -0.0757 0.9835 0.0303 Uiso 1.0 2 calc R . . H46 H 0.0319 0.0519 0.8340 0.0274 Uiso 1.0 2 calc R . . H50 H -0.0773 0.1993 0.8478 0.0281 Uiso 1.0 2 calc R . . H52 H -0.2829 0.2867 0.7082 0.0317 Uiso 1.0 2 calc R . . H54 H 0.0711 0.2487 0.6260 0.0292 Uiso 1.0 2 calc R . . H58 H 0.1554 0.0970 0.6718 0.0282 Uiso 1.0 2 calc R . . H60 H 0.4898 0.1013 0.5334 0.0343 Uiso 1.0 2 calc R . . H62 H 0.3854 0.2457 0.6720 0.0275 Uiso 1.0 2 calc R . . H66 H 0.2026 0.3608 0.6430 0.0342 Uiso 1.0 2 calc R . . H68 H 0.1708 0.5226 0.7597 0.0413 Uiso 1.0 2 calc R . . H70 H 0.1333 0.2664 0.8676 0.0312 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.02470(17) 0.02104(17) 0.01845(18) -0.00276(12) -0.00540(13) -0.00626(13) Ge1 0.0202(2) 0.0230(3) 0.0190(3) -0.00224(16) -0.00451(16) -0.00648(17) S1 0.0260(5) 0.0243(5) 0.0185(5) -0.0043(4) -0.0061(4) -0.0053(4) P1 0.0234(6) 0.0268(6) 0.0239(6) -0.0048(5) -0.0064(5) -0.0081(5) F1 0.058(3) 0.077(3) 0.082(3) -0.031(2) -0.048(2) 0.010(2) F2 0.046(3) 0.278(8) 0.121(4) 0.051(4) -0.048(3) -0.166(5) F3 0.0453(19) 0.055(2) 0.070(3) 0.0113(16) -0.0345(17) -0.0168(18) F4 0.0425(16) 0.0329(15) 0.0431(17) 0.0001(12) -0.0131(13) -0.0213(13) F5 0.0235(14) 0.0341(15) 0.066(2) -0.0033(12) -0.0059(13) -0.0148(14) F6 0.072(3) 0.0376(16) 0.0307(16) -0.0230(15) -0.0192(15) 0.0030(13) F7 0.0509(19) 0.0444(18) 0.057(2) -0.0093(15) 0.0162(16) -0.0308(16) F8 0.0375(15) 0.0341(15) 0.0253(14) 0.0026(12) -0.0016(12) 0.0024(12) F9 0.0250(15) 0.072(3) 0.0356(17) -0.0004(14) -0.0057(12) 0.0009(15) F13 0.0347(17) 0.076(3) 0.075(3) -0.0062(16) -0.0009(16) -0.058(2) F14 0.0381(16) 0.063(2) 0.0483(19) -0.0105(15) -0.0147(14) -0.0284(16) F15 0.080(3) 0.0335(16) 0.057(2) -0.0213(16) -0.0230(18) -0.0097(15) F16 0.0264(15) 0.064(2) 0.060(2) -0.0095(14) 0.0069(14) -0.0340(18) F17 0.0315(15) 0.0354(15) 0.0544(19) -0.0116(12) -0.0129(14) -0.0008(14) F18 0.0321(15) 0.062(2) 0.0423(17) -0.0142(14) -0.0179(13) -0.0032(15) F19 0.062(3) 0.093(3) 0.079(3) -0.034(3) -0.047(3) 0.048(3) F20 0.058(3) 0.058(3) 0.0429(19) -0.0147(17) -0.0093(16) 0.0086(16) F21 0.136(5) 0.0275(18) 0.081(3) -0.004(3) -0.026(3) 0.0007(19) F22 0.059(3) 0.161(5) 0.065(3) 0.016(3) -0.036(2) -0.067(3) F23 0.137(4) 0.057(3) 0.068(3) -0.031(3) -0.010(3) -0.041(2) F24 0.054(2) 0.074(3) 0.048(2) -0.0245(18) 0.0062(16) -0.0359(18) C1 0.022(2) 0.0196(19) 0.023(3) -0.0006(15) -0.0039(16) -0.0036(16) C2 0.025(2) 0.023(2) 0.021(2) 0.0046(16) -0.0057(17) -0.0041(17) C3 0.027(3) 0.026(3) 0.026(3) 0.0055(17) -0.0022(18) -0.0069(18) C4 0.024(3) 0.025(3) 0.036(3) 0.0006(17) 0.0014(19) -0.004(2) C5 0.024(2) 0.021(2) 0.033(3) -0.0025(17) -0.0027(18) -0.0031(18) C6 0.024(2) 0.0200(19) 0.026(3) 0.0009(16) -0.0089(17) -0.0043(17) C7 0.024(2) 0.0208(19) 0.019(2) 0.0000(16) 0.0003(16) -0.0073(16) C8 0.030(3) 0.025(2) 0.017(2) -0.0005(17) -0.0043(17) -0.0065(17) C9 0.035(3) 0.037(3) 0.023(3) -0.0068(19) -0.0071(19) -0.015(2) C10 0.040(3) 0.028(3) 0.027(3) -0.0066(19) -0.002(2) -0.0161(19) C11 0.037(3) 0.020(2) 0.024(3) -0.0010(18) -0.0025(18) -0.0084(17) C12 0.025(2) 0.021(2) 0.024(3) 0.0037(16) -0.0032(17) -0.0097(17) C13 0.038(3) 0.032(3) 0.021(3) 0.0007(19) -0.0065(19) -0.0093(19) C14 0.057(4) 0.031(3) 0.041(3) -0.013(3) -0.007(3) -0.020(3) C15 0.031(3) 0.030(3) 0.029(3) 0.0037(19) -0.0061(19) -0.0059(19) C16 0.0192(19) 0.024(2) 0.033(3) -0.0025(16) -0.0075(17) -0.0065(18) C17 0.021(2) 0.031(3) 0.038(3) -0.0038(17) -0.0118(18) -0.009(2) C18 0.032(3) 0.048(3) 0.034(3) -0.008(2) -0.011(2) -0.016(3) C19 0.033(3) 0.039(3) 0.054(4) 0.000(2) -0.011(3) -0.027(3) C20 0.033(3) 0.030(3) 0.050(4) -0.003(2) -0.010(3) -0.016(3) C21 0.025(3) 0.026(3) 0.039(3) -0.0012(17) -0.0074(19) -0.012(2) C22 0.033(3) 0.032(3) 0.036(3) -0.0001(19) -0.015(2) -0.007(2) C23 0.057(4) 0.065(4) 0.067(5) 0.007(3) -0.018(4) -0.045(4) C24 0.039(3) 0.024(3) 0.043(3) 0.0038(19) -0.014(3) -0.006(2) C25 0.0195(19) 0.026(2) 0.021(2) -0.0034(16) -0.0038(16) -0.0080(17) C26 0.025(2) 0.026(2) 0.027(3) -0.0022(17) -0.0082(17) -0.0072(18) C27 0.031(3) 0.034(3) 0.033(3) 0.0015(19) -0.0074(19) -0.017(2) C28 0.034(3) 0.027(3) 0.041(3) 0.0055(19) -0.007(2) -0.013(2) C29 0.029(3) 0.025(3) 0.036(3) 0.0011(18) -0.0107(19) -0.0067(19) C30 0.023(2) 0.025(2) 0.021(3) -0.0030(16) -0.0030(16) -0.0076(17) C31 0.028(3) 0.028(3) 0.028(3) -0.0021(17) -0.0075(18) -0.0130(19) C32 0.036(3) 0.044(3) 0.027(3) -0.001(2) -0.006(2) -0.016(3) C33 0.031(3) 0.033(3) 0.028(3) 0.0003(19) -0.0128(19) -0.0062(19) C34 0.063(4) 0.044(3) 0.034(3) 0.016(3) -0.021(3) -0.006(3) C35 0.024(2) 0.039(3) 0.030(3) -0.0005(18) -0.0050(18) -0.018(2) C36 0.029(3) 0.045(3) 0.039(3) 0.000(2) -0.009(2) -0.019(3) C37 0.033(3) 0.040(3) 0.039(3) -0.004(2) -0.015(2) -0.014(3) C38 0.052(4) 0.044(3) 0.044(4) -0.001(3) -0.028(3) -0.007(3) C39 0.032(3) 0.035(3) 0.038(3) -0.010(2) -0.008(2) -0.014(2) C40 0.056(4) 0.043(3) 0.046(4) -0.021(3) -0.018(3) 0.011(3) C41 0.0212(19) 0.024(2) 0.021(2) -0.0001(16) -0.0033(16) -0.0104(17) C42 0.0211(19) 0.028(2) 0.020(2) 0.0001(16) -0.0070(16) -0.0066(17) C43 0.021(2) 0.032(3) 0.025(3) 0.0000(17) -0.0115(17) -0.0093(18) C44 0.027(2) 0.027(2) 0.021(2) 0.0028(17) -0.0100(17) -0.0069(17) C45 0.026(2) 0.0201(19) 0.018(2) -0.0007(16) -0.0062(16) -0.0072(16) C46 0.024(2) 0.028(2) 0.020(2) 0.0006(16) -0.0088(16) -0.0100(17) C47 0.030(3) 0.042(3) 0.033(3) -0.002(2) -0.017(2) -0.007(3) C48 0.031(3) 0.023(2) 0.026(3) -0.0001(17) -0.0105(18) -0.0097(18) C49 0.0221(19) 0.0194(19) 0.022(2) -0.0006(15) -0.0076(16) -0.0068(16) C50 0.027(2) 0.023(2) 0.021(2) -0.0001(16) -0.0087(17) -0.0073(17) C51 0.023(2) 0.021(2) 0.025(3) -0.0013(16) -0.0056(17) -0.0036(17) C52 0.025(2) 0.023(2) 0.031(3) 0.0010(16) -0.0131(18) -0.0058(18) C53 0.027(3) 0.029(3) 0.025(3) -0.0010(17) -0.0105(18) -0.0081(18) C54 0.025(2) 0.027(2) 0.021(3) -0.0033(17) -0.0065(17) -0.0077(17) C55 0.026(3) 0.025(3) 0.030(3) 0.0015(17) -0.0080(18) -0.0028(18) C57 0.023(2) 0.023(2) 0.020(2) -0.0011(16) -0.0089(16) -0.0032(16) C58 0.0156(18) 0.026(2) 0.026(3) -0.0026(15) -0.0060(16) -0.0050(17) C59 0.026(2) 0.026(2) 0.026(3) -0.0025(17) -0.0073(17) -0.0086(18) C60 0.022(2) 0.029(3) 0.031(3) 0.0001(17) -0.0043(18) -0.0086(19) C61 0.0180(19) 0.026(2) 0.024(3) -0.0007(16) -0.0092(16) -0.0038(17) C62 0.0204(19) 0.025(2) 0.023(2) -0.0041(16) -0.0069(16) -0.0057(17) C63 0.030(3) 0.040(3) 0.039(3) -0.004(2) -0.001(2) -0.024(3) C64 0.024(2) 0.033(3) 0.030(3) 0.0013(18) -0.0104(18) -0.0075(19) C65 0.0173(18) 0.027(2) 0.022(2) -0.0020(16) -0.0060(16) -0.0047(17) C66 0.028(3) 0.026(3) 0.030(3) -0.0003(17) -0.0106(18) -0.0052(18) C67 0.032(3) 0.026(3) 0.036(3) -0.0032(18) -0.011(2) -0.002(2) C68 0.028(3) 0.028(3) 0.049(3) -0.0017(18) -0.012(2) -0.015(3) C69 0.026(3) 0.036(3) 0.036(3) -0.0061(18) -0.0089(19) -0.016(2) C70 0.024(2) 0.029(3) 0.026(3) -0.0049(17) -0.0078(17) -0.0086(18) C71 0.047(3) 0.027(3) 0.053(4) -0.006(3) -0.018(3) 0.003(3) C72 0.038(3) 0.045(3) 0.047(4) -0.009(3) -0.008(3) -0.024(3) B1 0.022(3) 0.025(3) 0.019(3) -0.0009(18) -0.0083(18) -0.0059(19) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4' _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru1 Ge1 2.5659(9) yes . . Ru1 S1 2.4565(15) yes . . Ru1 P1 2.3176(12) yes . . Ru1 C7 2.222(4) yes . . Ru1 C8 2.229(4) yes . . Ru1 C9 2.236(6) yes . . Ru1 C10 2.305(6) yes . . Ru1 C11 2.290(5) yes . . Ru1 C12 2.289(4) yes . . Ge1 S1 2.1486(12) yes . . Ge1 C1 1.981(4) yes . . Ge1 C25 1.961(5) yes . . P1 C35 1.825(6) yes . . P1 C37 1.836(7) yes . . P1 C39 1.828(5) yes . . F1 C47 1.319(6) yes . . F2 C47 1.265(9) yes . . F3 C47 1.365(6) yes . . F4 C48 1.345(7) yes . . F5 C48 1.341(6) yes . . F6 C48 1.341(5) yes . . F7 C55 1.341(7) yes . . F8 C55 1.349(5) yes . . F9 C55 1.333(6) yes . . F10 F25 1.209(13) yes . . F10 F26 0.955(12) yes . . F10 C56 1.206(9) yes . . F11 C56 1.350(9) yes . . F12 F25 1.023(12) yes . . F12 C56 1.477(13) yes . . F13 C63 1.327(6) yes . . F14 C63 1.349(7) yes . . F15 C63 1.346(6) yes . . F16 C64 1.330(6) yes . . F17 C64 1.336(6) yes . . F18 C64 1.341(7) yes . . F19 C71 1.315(9) yes . . F20 C71 1.328(6) yes . . F21 C71 1.341(8) yes . . F22 C72 1.325(8) yes . . F23 C72 1.337(8) yes . . F24 C72 1.328(6) yes . . F25 C56 1.308(9) yes . . F26 C56 1.457(8) yes . . F27 C56 1.276(10) yes . . C1 C2 1.407(7) yes . . C1 C6 1.407(7) yes . . C2 C3 1.397(6) yes . . C2 C7 1.488(7) yes . . C3 C4 1.395(8) yes . . C4 C5 1.386(8) yes . . C5 C6 1.394(6) yes . . C6 C16 1.493(8) yes . . C7 C8 1.442(8) yes . . C7 C12 1.426(5) yes . . C8 C9 1.409(8) yes . . C8 C13 1.497(6) yes . . C9 C10 1.431(6) yes . . C10 C11 1.405(8) yes . . C10 C14 1.504(9) yes . . C11 C12 1.425(7) yes . . C12 C15 1.495(8) yes . . C16 C17 1.413(7) yes . . C16 C21 1.410(6) yes . . C17 C18 1.389(9) yes . . C17 C22 1.508(7) yes . . C18 C19 1.392(7) yes . . C19 C20 1.393(9) yes . . C19 C23 1.516(11) yes . . C20 C21 1.386(9) yes . . C21 C24 1.511(8) yes . . C25 C26 1.410(7) yes . . C25 C30 1.424(6) yes . . C26 C27 1.402(7) yes . . C26 C31 1.522(6) yes . . C27 C28 1.389(7) yes . . C28 C29 1.390(8) yes . . C29 C30 1.385(7) yes . . C30 C33 1.513(8) yes . . C31 C32 1.531(9) yes . . C33 C34 1.507(7) yes . . C35 C36 1.534(7) yes . . C37 C38 1.519(7) yes . . C39 C40 1.517(9) yes . . C41 C42 1.406(7) yes . . C41 C46 1.400(7) yes . . C41 B1 1.631(6) yes . . C42 C43 1.388(6) yes . . C43 C44 1.392(7) yes . . C43 C47 1.508(8) yes . . C44 C45 1.386(8) yes . . C45 C46 1.398(6) yes . . C45 C48 1.497(7) yes . . C49 C50 1.411(6) yes . . C49 C54 1.391(7) yes . . C49 B1 1.635(7) yes . . C50 C51 1.387(7) yes . . C51 C52 1.393(7) yes . . C51 C55 1.492(6) yes . . C52 C53 1.386(6) yes . . C53 C54 1.397(7) yes . . C53 C56 1.489(8) yes . . C57 C58 1.400(8) yes . . C57 C62 1.402(6) yes . . C57 B1 1.645(7) yes . . C58 C59 1.395(6) yes . . C59 C60 1.394(7) yes . . C59 C63 1.494(9) yes . . C60 C61 1.394(8) yes . . C61 C62 1.395(6) yes . . C61 C64 1.493(7) yes . . C65 C66 1.407(6) yes . . C65 C70 1.396(8) yes . . C65 B1 1.643(8) yes . . C66 C67 1.396(8) yes . . C67 C68 1.390(9) yes . . C67 C71 1.498(7) yes . . C68 C69 1.386(6) yes . . C69 C70 1.399(8) yes . . C69 C72 1.495(9) yes . . Ru1 H1 1.67(5) no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C9 H9 1.000 no . . C11 H11 1.000 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.980 no . . C15 H15B 0.980 no . . C15 H15C 0.980 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . C24 H24A 0.980 no . . C24 H24B 0.980 no . . C24 H24C 0.980 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C31 H31A 0.990 no . . C31 H31B 0.990 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C33 H33A 0.990 no . . C33 H33B 0.990 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.990 no . . C35 H35B 0.990 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . C37 H37A 0.990 no . . C37 H37B 0.990 no . . C38 H38A 0.980 no . . C38 H38B 0.980 no . . C38 H38C 0.980 no . . C39 H39A 0.990 no . . C39 H39B 0.990 no . . C40 H40A 0.980 no . . C40 H40B 0.980 no . . C40 H40C 0.980 no . . C42 H42 0.950 no . . C44 H44 0.950 no . . C46 H46 0.950 no . . C50 H50 0.950 no . . C52 H52 0.950 no . . C54 H54 0.950 no . . C58 H58 0.950 no . . C60 H60 0.950 no . . C62 H62 0.950 no . . C66 H66 0.950 no . . C68 H68 0.950 no . . C70 H70 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ge1 Ru1 S1 50.60(3) yes . . . Ge1 Ru1 P1 104.52(4) yes . . . Ge1 Ru1 C7 81.26(14) yes . . . Ge1 Ru1 C8 99.67(14) yes . . . Ge1 Ru1 C9 135.21(12) yes . . . Ge1 Ru1 C10 159.44(12) yes . . . Ge1 Ru1 C11 129.56(15) yes . . . Ge1 Ru1 C12 95.89(14) yes . . . S1 Ru1 P1 87.90(5) yes . . . S1 Ru1 C7 103.72(14) yes . . . S1 Ru1 C8 139.46(15) yes . . . S1 Ru1 C9 164.28(12) yes . . . S1 Ru1 C10 131.27(12) yes . . . S1 Ru1 C11 99.94(14) yes . . . S1 Ru1 C12 87.62(14) yes . . . P1 Ru1 C7 168.01(14) yes . . . P1 Ru1 C8 130.21(14) yes . . . P1 Ru1 C9 102.32(13) yes . . . P1 Ru1 C10 96.04(12) yes . . . P1 Ru1 C11 115.34(12) yes . . . P1 Ru1 C12 149.28(10) yes . . . C7 Ru1 C8 37.80(18) yes . . . C7 Ru1 C9 67.00(19) yes . . . C7 Ru1 C10 78.63(18) yes . . . C7 Ru1 C11 66.10(15) yes . . . C7 Ru1 C12 36.82(13) yes . . . C8 Ru1 C9 36.81(19) yes . . . C8 Ru1 C10 66.34(16) yes . . . C8 Ru1 C11 77.68(15) yes . . . C8 Ru1 C12 66.44(16) yes . . . C9 Ru1 C10 36.69(16) yes . . . C9 Ru1 C11 64.98(18) yes . . . C9 Ru1 C12 77.48(18) yes . . . C10 Ru1 C11 35.6(2) yes . . . C10 Ru1 C12 65.15(19) yes . . . C11 Ru1 C12 36.25(18) yes . . . Ru1 Ge1 S1 62.06(5) yes . . . Ru1 Ge1 C1 98.09(16) yes . . . Ru1 Ge1 C25 127.80(15) yes . . . S1 Ge1 C1 116.94(12) yes . . . S1 Ge1 C25 120.36(11) yes . . . C1 Ge1 C25 118.15(16) yes . . . Ru1 S1 Ge1 67.34(4) yes . . . Ru1 P1 C35 115.92(17) yes . . . Ru1 P1 C37 113.40(15) yes . . . Ru1 P1 C39 115.90(16) yes . . . C35 P1 C37 104.6(3) yes . . . C35 P1 C39 104.3(3) yes . . . C37 P1 C39 101.1(3) yes . . . F25 F10 F26 149.2(9) yes . . . F25 F10 C56 65.6(6) yes . . . F26 F10 C56 83.9(7) yes . . . F25 F12 C56 59.9(7) yes . . . F10 F25 F12 133.0(9) yes . . . F10 F25 C56 57.1(6) yes . . . F12 F25 C56 77.5(8) yes . . . F10 F26 C56 55.4(6) yes . . . Ge1 C1 C2 117.7(4) yes . . . Ge1 C1 C6 122.5(4) yes . . . C2 C1 C6 119.8(4) yes . . . C1 C2 C3 119.8(5) yes . . . C1 C2 C7 120.8(4) yes . . . C3 C2 C7 119.4(5) yes . . . C2 C3 C4 120.1(5) yes . . . C3 C4 C5 120.0(4) yes . . . C4 C5 C6 121.0(5) yes . . . C1 C6 C5 119.3(5) yes . . . C1 C6 C16 121.0(4) yes . . . C5 C6 C16 119.7(5) yes . . . Ru1 C7 C2 122.0(3) yes . . . Ru1 C7 C8 71.3(3) yes . . . Ru1 C7 C12 74.1(2) yes . . . C2 C7 C8 121.4(4) yes . . . C2 C7 C12 119.1(5) yes . . . C8 C7 C12 119.4(5) yes . . . Ru1 C8 C7 70.9(3) yes . . . Ru1 C8 C9 71.9(3) yes . . . Ru1 C8 C13 131.5(4) yes . . . C7 C8 C9 119.3(4) yes . . . C7 C8 C13 121.5(5) yes . . . C9 C8 C13 119.1(5) yes . . . Ru1 C9 C8 71.3(3) yes . . . Ru1 C9 C10 74.3(4) yes . . . C8 C9 C10 121.8(5) yes . . . Ru1 C10 C9 69.0(4) yes . . . Ru1 C10 C11 71.6(4) yes . . . Ru1 C10 C14 134.1(4) yes . . . C9 C10 C11 118.1(5) yes . . . C9 C10 C14 121.0(5) yes . . . C11 C10 C14 120.9(4) yes . . . Ru1 C11 C10 72.8(3) yes . . . Ru1 C11 C12 71.8(3) yes . . . C10 C11 C12 121.9(4) yes . . . Ru1 C12 C7 69.0(3) yes . . . Ru1 C12 C11 71.9(3) yes . . . Ru1 C12 C15 130.4(4) yes . . . C7 C12 C11 119.4(5) yes . . . C7 C12 C15 121.4(5) yes . . . C11 C12 C15 119.1(4) yes . . . C6 C16 C17 119.7(4) yes . . . C6 C16 C21 120.7(5) yes . . . C17 C16 C21 119.6(5) yes . . . C16 C17 C18 118.9(4) yes . . . C16 C17 C22 121.5(5) yes . . . C18 C17 C22 119.5(5) yes . . . C17 C18 C19 122.4(5) yes . . . C18 C19 C20 117.6(6) yes . . . C18 C19 C23 122.0(6) yes . . . C20 C19 C23 120.4(5) yes . . . C19 C20 C21 122.4(5) yes . . . C16 C21 C20 119.1(5) yes . . . C16 C21 C24 121.2(5) yes . . . C20 C21 C24 119.7(4) yes . . . Ge1 C25 C26 120.5(3) yes . . . Ge1 C25 C30 118.4(4) yes . . . C26 C25 C30 121.1(4) yes . . . C25 C26 C27 118.4(4) yes . . . C25 C26 C31 122.9(4) yes . . . C27 C26 C31 118.7(5) yes . . . C26 C27 C28 120.7(5) yes . . . C27 C28 C29 120.4(5) yes . . . C28 C29 C30 121.3(5) yes . . . C25 C30 C29 118.2(5) yes . . . C25 C30 C33 120.6(4) yes . . . C29 C30 C33 121.3(4) yes . . . C26 C31 C32 116.5(4) yes . . . C30 C33 C34 116.1(5) yes . . . P1 C35 C36 115.4(5) yes . . . P1 C37 C38 114.3(5) yes . . . P1 C39 C40 115.1(5) yes . . . C42 C41 C46 116.2(4) yes . . . C42 C41 B1 120.1(4) yes . . . C46 C41 B1 123.2(5) yes . . . C41 C42 C43 121.7(5) yes . . . C42 C43 C44 121.4(5) yes . . . C42 C43 C47 119.7(5) yes . . . C44 C43 C47 118.9(4) yes . . . C43 C44 C45 117.9(4) yes . . . C44 C45 C46 120.8(4) yes . . . C44 C45 C48 120.1(4) yes . . . C46 C45 C48 119.0(5) yes . . . C41 C46 C45 122.1(5) yes . . . F1 C47 F2 112.8(6) yes . . . F1 C47 F3 100.6(4) yes . . . F1 C47 C43 113.0(5) yes . . . F2 C47 F3 104.4(5) yes . . . F2 C47 C43 113.5(4) yes . . . F3 C47 C43 111.4(5) yes . . . F4 C48 F5 104.8(5) yes . . . F4 C48 F6 106.2(4) yes . . . F4 C48 C45 111.7(4) yes . . . F5 C48 F6 107.3(4) yes . . . F5 C48 C45 112.8(4) yes . . . F6 C48 C45 113.3(5) yes . . . C50 C49 C54 115.5(4) yes . . . C50 C49 B1 121.6(5) yes . . . C54 C49 B1 122.2(4) yes . . . C49 C50 C51 122.3(5) yes . . . C50 C51 C52 121.0(4) yes . . . C50 C51 C55 118.5(5) yes . . . C52 C51 C55 120.4(4) yes . . . C51 C52 C53 117.7(5) yes . . . C52 C53 C54 120.9(5) yes . . . C52 C53 C56 120.9(5) yes . . . C54 C53 C56 118.1(4) yes . . . C49 C54 C53 122.6(4) yes . . . F7 C55 F8 105.1(4) yes . . . F7 C55 F9 106.8(4) yes . . . F7 C55 C51 112.6(4) yes . . . F8 C55 F9 105.5(4) yes . . . F8 C55 C51 112.4(4) yes . . . F9 C55 C51 113.8(5) yes . . . F10 C56 F11 115.3(6) yes . . . F10 C56 F12 99.1(7) yes . . . F10 C56 F25 57.3(6) yes . . . F10 C56 F26 40.7(6) yes . . . F10 C56 F27 119.5(7) yes . . . F10 C56 C53 119.9(8) yes . . . F11 C56 F12 100.9(7) yes . . . F11 C56 F25 123.9(7) yes . . . F11 C56 F26 91.5(5) yes . . . F11 C56 F27 20.0(5) yes . . . F11 C56 C53 113.4(5) yes . . . F12 C56 F25 42.6(5) yes . . . F12 C56 F26 138.2(6) yes . . . F12 C56 F27 81.0(7) yes . . . F12 C56 C53 104.1(5) yes . . . F25 C56 F26 97.9(5) yes . . . F25 C56 F27 108.0(7) yes . . . F25 C56 C53 116.0(5) yes . . . F26 C56 F27 107.0(5) yes . . . F26 C56 C53 107.1(6) yes . . . F27 C56 C53 118.5(5) yes . . . C58 C57 C62 116.2(4) yes . . . C58 C57 B1 120.5(4) yes . . . C62 C57 B1 123.0(5) yes . . . C57 C58 C59 122.4(4) yes . . . C58 C59 C60 120.6(5) yes . . . C58 C59 C63 118.8(4) yes . . . C60 C59 C63 120.6(4) yes . . . C59 C60 C61 117.8(4) yes . . . C60 C61 C62 121.2(4) yes . . . C60 C61 C64 120.6(4) yes . . . C62 C61 C64 118.3(5) yes . . . C57 C62 C61 121.8(5) yes . . . F13 C63 F14 105.1(5) yes . . . F13 C63 F15 108.7(5) yes . . . F13 C63 C59 114.1(5) yes . . . F14 C63 F15 104.5(5) yes . . . F14 C63 C59 111.5(4) yes . . . F15 C63 C59 112.2(5) yes . . . F16 C64 F17 106.7(4) yes . . . F16 C64 F18 106.6(4) yes . . . F16 C64 C61 113.5(5) yes . . . F17 C64 F18 106.0(5) yes . . . F17 C64 C61 112.3(4) yes . . . F18 C64 C61 111.3(4) yes . . . C66 C65 C70 116.0(5) yes . . . C66 C65 B1 119.3(5) yes . . . C70 C65 B1 123.9(4) yes . . . C65 C66 C67 122.1(5) yes . . . C66 C67 C68 120.8(4) yes . . . C66 C67 C71 118.0(6) yes . . . C68 C67 C71 121.2(5) yes . . . C67 C68 C69 118.0(5) yes . . . C68 C69 C70 121.1(6) yes . . . C68 C69 C72 120.9(5) yes . . . C70 C69 C72 118.0(4) yes . . . C65 C70 C69 122.0(4) yes . . . F19 C71 F20 105.7(6) yes . . . F19 C71 F21 109.5(5) yes . . . F19 C71 C67 111.5(5) yes . . . F20 C71 F21 103.6(5) yes . . . F20 C71 C67 113.5(5) yes . . . F21 C71 C67 112.5(6) yes . . . F22 C72 F23 105.7(7) yes . . . F22 C72 F24 106.0(5) yes . . . F22 C72 C69 113.0(5) yes . . . F23 C72 F24 105.5(5) yes . . . F23 C72 C69 113.1(5) yes . . . F24 C72 C69 112.8(6) yes . . . C41 B1 C49 113.2(4) yes . . . C41 B1 C57 103.2(4) yes . . . C41 B1 C65 113.5(5) yes . . . C49 B1 C57 111.8(5) yes . . . C49 B1 C65 102.8(4) yes . . . C57 B1 C65 112.7(4) yes . . . Ge1 Ru1 H1 50(2) no . . . S1 Ru1 H1 90.5(19) no . . . P1 Ru1 H1 77.9(14) no . . . C7 Ru1 H1 98.8(14) no . . . C8 Ru1 H1 85.8(15) no . . . C9 Ru1 H1 103.2(19) no . . . C10 Ru1 H1 138(2) no . . . C11 Ru1 H1 163.2(14) no . . . C12 Ru1 H1 132.5(15) no . . . C2 C3 H3 119.963 no . . . C4 C3 H3 119.948 no . . . C3 C4 H4 120.022 no . . . C5 C4 H4 119.994 no . . . C4 C5 H5 119.507 no . . . C6 C5 H5 119.508 no . . . Ru1 C9 H9 118.754 no . . . C8 C9 H9 118.749 no . . . C10 C9 H9 118.753 no . . . Ru1 C11 H11 118.547 no . . . C10 C11 H11 118.549 no . . . C12 C11 H11 118.538 no . . . C8 C13 H13A 109.473 no . . . C8 C13 H13B 109.468 no . . . C8 C13 H13C 109.468 no . . . H13A C13 H13B 109.472 no . . . H13A C13 H13C 109.471 no . . . H13B C13 H13C 109.476 no . . . C10 C14 H14A 109.478 no . . . C10 C14 H14B 109.474 no . . . C10 C14 H14C 109.477 no . . . H14A C14 H14B 109.465 no . . . H14A C14 H14C 109.473 no . . . H14B C14 H14C 109.460 no . . . C12 C15 H15A 109.468 no . . . C12 C15 H15B 109.461 no . . . C12 C15 H15C 109.470 no . . . H15A C15 H15B 109.475 no . . . H15A C15 H15C 109.479 no . . . H15B C15 H15C 109.476 no . . . C17 C18 H18 118.814 no . . . C19 C18 H18 118.797 no . . . C19 C20 H20 118.795 no . . . C21 C20 H20 118.782 no . . . C17 C22 H22A 109.480 no . . . C17 C22 H22B 109.481 no . . . C17 C22 H22C 109.477 no . . . H22A C22 H22B 109.460 no . . . H22A C22 H22C 109.460 no . . . H22B C22 H22C 109.470 no . . . C19 C23 H23A 109.478 no . . . C19 C23 H23B 109.479 no . . . C19 C23 H23C 109.481 no . . . H23A C23 H23B 109.463 no . . . H23A C23 H23C 109.458 no . . . H23B C23 H23C 109.467 no . . . C21 C24 H24A 109.477 no . . . C21 C24 H24B 109.477 no . . . C21 C24 H24C 109.469 no . . . H24A C24 H24B 109.465 no . . . H24A C24 H24C 109.473 no . . . H24B C24 H24C 109.467 no . . . C26 C27 H27 119.663 no . . . C28 C27 H27 119.680 no . . . C27 C28 H28 119.819 no . . . C29 C28 H28 119.815 no . . . C28 C29 H29 119.327 no . . . C30 C29 H29 119.343 no . . . C26 C31 H31A 108.170 no . . . C26 C31 H31B 108.164 no . . . C32 C31 H31A 108.164 no . . . C32 C31 H31B 108.157 no . . . H31A C31 H31B 107.331 no . . . C31 C32 H32A 109.469 no . . . C31 C32 H32B 109.462 no . . . C31 C32 H32C 109.472 no . . . H32A C32 H32B 109.482 no . . . H32A C32 H32C 109.476 no . . . H32B C32 H32C 109.466 no . . . C30 C33 H33A 108.266 no . . . C30 C33 H33B 108.264 no . . . C34 C33 H33A 108.261 no . . . C34 C33 H33B 108.268 no . . . H33A C33 H33B 107.380 no . . . C33 C34 H34A 109.470 no . . . C33 C34 H34B 109.472 no . . . C33 C34 H34C 109.470 no . . . H34A C34 H34B 109.471 no . . . H34A C34 H34C 109.470 no . . . H34B C34 H34C 109.474 no . . . P1 C35 H35A 108.410 no . . . P1 C35 H35B 108.414 no . . . C36 C35 H35A 108.414 no . . . C36 C35 H35B 108.411 no . . . H35A C35 H35B 107.476 no . . . C35 C36 H36A 109.476 no . . . C35 C36 H36B 109.470 no . . . C35 C36 H36C 109.465 no . . . H36A C36 H36B 109.480 no . . . H36A C36 H36C 109.474 no . . . H36B C36 H36C 109.462 no . . . P1 C37 H37A 108.685 no . . . P1 C37 H37B 108.697 no . . . C38 C37 H37A 108.684 no . . . C38 C37 H37B 108.691 no . . . H37A C37 H37B 107.621 no . . . C37 C38 H38A 109.475 no . . . C37 C38 H38B 109.475 no . . . C37 C38 H38C 109.469 no . . . H38A C38 H38B 109.470 no . . . H38A C38 H38C 109.474 no . . . H38B C38 H38C 109.465 no . . . P1 C39 H39A 108.500 no . . . P1 C39 H39B 108.504 no . . . C40 C39 H39A 108.489 no . . . C40 C39 H39B 108.483 no . . . H39A C39 H39B 107.514 no . . . C39 C40 H40A 109.468 no . . . C39 C40 H40B 109.468 no . . . C39 C40 H40C 109.467 no . . . H40A C40 H40B 109.470 no . . . H40A C40 H40C 109.475 no . . . H40B C40 H40C 109.480 no . . . C41 C42 H42 119.175 no . . . C43 C42 H42 119.170 no . . . C43 C44 H44 121.067 no . . . C45 C44 H44 121.075 no . . . C41 C46 H46 118.955 no . . . C45 C46 H46 118.969 no . . . C49 C50 H50 118.876 no . . . C51 C50 H50 118.870 no . . . C51 C52 H52 121.138 no . . . C53 C52 H52 121.145 no . . . C49 C54 H54 118.703 no . . . C53 C54 H54 118.710 no . . . C57 C58 H58 118.801 no . . . C59 C58 H58 118.803 no . . . C59 C60 H60 121.086 no . . . C61 C60 H60 121.099 no . . . C57 C62 H62 119.098 no . . . C61 C62 H62 119.103 no . . . C65 C66 H66 118.965 no . . . C67 C66 H66 118.963 no . . . C67 C68 H68 120.990 no . . . C69 C68 H68 120.985 no . . . C65 C70 H70 119.001 no . . . C69 C70 H70 118.993 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 Ru1 Ge1 C1 -116.27(4) no . . . . S1 Ru1 Ge1 C25 108.22(4) no . . . . Ge1 Ru1 P1 C35 6.62(6) no . . . . Ge1 Ru1 P1 C37 -114.36(6) no . . . . Ge1 Ru1 P1 C39 129.34(7) no . . . . P1 Ru1 Ge1 S1 -74.82(4) no . . . . P1 Ru1 Ge1 C1 168.90(3) no . . . . P1 Ru1 Ge1 C25 33.39(4) no . . . . Ge1 Ru1 C7 C2 2.5(3) no . . . . Ge1 Ru1 C7 C8 118.39(16) no . . . . Ge1 Ru1 C7 C12 -112.3(2) no . . . . C7 Ru1 Ge1 S1 115.91(11) no . . . . C7 Ru1 Ge1 C1 -0.36(11) no . . . . C7 Ru1 Ge1 C25 -135.88(11) no . . . . Ge1 Ru1 C8 C7 -61.89(16) no . . . . Ge1 Ru1 C8 C9 166.91(13) no . . . . Ge1 Ru1 C8 C13 53.7(5) no . . . . C8 Ru1 Ge1 S1 149.07(12) no . . . . C8 Ru1 Ge1 C1 32.79(12) no . . . . C8 Ru1 Ge1 C25 -102.72(12) no . . . . Ge1 Ru1 C9 C8 -18.5(3) no . . . . Ge1 Ru1 C9 C10 -150.74(9) no . . . . C9 Ru1 Ge1 S1 160.17(17) no . . . . C9 Ru1 Ge1 C1 43.90(18) no . . . . C9 Ru1 Ge1 C25 -91.61(18) no . . . . Ge1 Ru1 C10 C9 78.7(4) no . . . . Ge1 Ru1 C10 C11 -52.5(4) no . . . . Ge1 Ru1 C10 C14 -168.02(11) no . . . . C10 Ru1 Ge1 S1 103.9(4) no . . . . C10 Ru1 Ge1 C1 -12.4(4) no . . . . C10 Ru1 Ge1 C25 -147.9(4) no . . . . Ge1 Ru1 C11 C10 158.81(8) no . . . . Ge1 Ru1 C11 C12 25.6(3) no . . . . C11 Ru1 Ge1 S1 67.11(13) no . . . . C11 Ru1 Ge1 C1 -49.16(13) no . . . . C11 Ru1 Ge1 C25 175.33(13) no . . . . Ge1 Ru1 C12 C7 66.9(2) no . . . . Ge1 Ru1 C12 C11 -160.40(15) no . . . . Ge1 Ru1 C12 C15 -47.2(3) no . . . . C12 Ru1 Ge1 S1 82.02(10) no . . . . C12 Ru1 Ge1 C1 -34.25(10) no . . . . C12 Ru1 Ge1 C25 -169.76(10) no . . . . S1 Ru1 P1 C35 -41.65(6) no . . . . S1 Ru1 P1 C37 -162.63(7) no . . . . S1 Ru1 P1 C39 81.07(8) no . . . . P1 Ru1 S1 Ge1 110.78(4) no . . . . S1 Ru1 C7 C2 48.1(3) no . . . . S1 Ru1 C7 C8 164.07(13) no . . . . S1 Ru1 C7 C12 -66.6(2) no . . . . C7 Ru1 S1 Ge1 -66.23(11) no . . . . S1 Ru1 C8 C7 -24.2(3) no . . . . S1 Ru1 C8 C9 -155.42(9) no . . . . S1 Ru1 C8 C13 91.4(4) no . . . . C8 Ru1 S1 Ge1 -51.23(18) no . . . . S1 Ru1 C10 C9 164.96(8) no . . . . S1 Ru1 C10 C11 33.8(3) no . . . . S1 Ru1 C10 C14 -81.8(5) no . . . . C10 Ru1 S1 Ge1 -153.03(15) no . . . . S1 Ru1 C11 C10 -154.91(12) no . . . . S1 Ru1 C11 C12 71.93(17) no . . . . C11 Ru1 S1 Ge1 -133.86(12) no . . . . S1 Ru1 C12 C7 116.9(2) no . . . . S1 Ru1 C12 C11 -110.41(16) no . . . . S1 Ru1 C12 C15 2.8(3) no . . . . C12 Ru1 S1 Ge1 -99.62(11) no . . . . P1 Ru1 C8 C7 179.62(7) no . . . . P1 Ru1 C8 C9 48.4(3) no . . . . P1 Ru1 C8 C13 -64.8(5) no . . . . C8 Ru1 P1 C35 123.11(17) no . . . . C8 Ru1 P1 C37 2.13(18) no . . . . C8 Ru1 P1 C39 -114.17(17) no . . . . P1 Ru1 C9 C8 -144.22(14) no . . . . P1 Ru1 C9 C10 83.52(17) no . . . . C9 Ru1 P1 C35 150.41(13) no . . . . C9 Ru1 P1 C37 29.44(13) no . . . . C9 Ru1 P1 C39 -86.87(14) no . . . . P1 Ru1 C10 C9 -102.53(16) no . . . . P1 Ru1 C10 C11 126.27(14) no . . . . P1 Ru1 C10 C14 10.8(4) no . . . . C10 Ru1 P1 C35 -172.94(13) no . . . . C10 Ru1 P1 C37 66.09(13) no . . . . C10 Ru1 P1 C39 -50.22(14) no . . . . P1 Ru1 C11 C10 -62.52(17) no . . . . P1 Ru1 C11 C12 164.32(11) no . . . . C11 Ru1 P1 C35 -141.65(16) no . . . . C11 Ru1 P1 C37 97.37(16) no . . . . C11 Ru1 P1 C39 -18.93(17) no . . . . P1 Ru1 C12 C7 -161.30(10) no . . . . P1 Ru1 C12 C11 -28.6(4) no . . . . P1 Ru1 C12 C15 84.7(5) no . . . . C12 Ru1 P1 C35 -123.4(3) no . . . . C12 Ru1 P1 C37 115.6(3) no . . . . C12 Ru1 P1 C39 -0.7(3) no . . . . C7 Ru1 C8 C9 -131.2(4) no . . . . C7 Ru1 C8 C13 115.6(6) no . . . . C8 Ru1 C7 C2 -115.9(4) no . . . . C8 Ru1 C7 C12 129.4(4) no . . . . C7 Ru1 C9 C8 30.06(16) no . . . . C7 Ru1 C9 C10 -102.2(2) no . . . . C9 Ru1 C7 C2 -145.2(3) no . . . . C9 Ru1 C7 C8 -29.32(17) no . . . . C9 Ru1 C7 C12 100.0(3) no . . . . C7 Ru1 C10 C9 66.60(19) no . . . . C7 Ru1 C10 C11 -64.60(17) no . . . . C7 Ru1 C10 C14 179.9(4) no . . . . C10 Ru1 C7 C2 178.2(3) no . . . . C10 Ru1 C7 C8 -65.9(2) no . . . . C10 Ru1 C7 C12 63.5(3) no . . . . C7 Ru1 C11 C10 104.4(2) no . . . . C7 Ru1 C11 C12 -28.78(18) no . . . . C11 Ru1 C7 C2 143.1(4) no . . . . C11 Ru1 C7 C8 -101.0(3) no . . . . C11 Ru1 C7 C12 28.4(2) no . . . . C7 Ru1 C12 C11 132.7(4) no . . . . C7 Ru1 C12 C15 -114.0(5) no . . . . C12 Ru1 C7 C2 114.7(5) no . . . . C12 Ru1 C7 C8 -129.4(4) no . . . . C12 Ru1 C7 C12 0(17276325) no . . . . C8 Ru1 C9 C10 -132.3(4) no . . . . C9 Ru1 C8 C7 131.2(4) no . . . . C9 Ru1 C8 C9 -0(18616596) no . . . . C9 Ru1 C8 C13 -113.2(6) no . . . . C8 Ru1 C10 C9 28.96(18) no . . . . C8 Ru1 C10 C11 -102.2(2) no . . . . C8 Ru1 C10 C14 142.2(5) no . . . . C10 Ru1 C8 C7 102.3(3) no . . . . C10 Ru1 C8 C9 -28.87(18) no . . . . C10 Ru1 C8 C13 -142.1(5) no . . . . C8 Ru1 C11 C10 66.37(19) no . . . . C8 Ru1 C11 C12 -66.8(2) no . . . . C11 Ru1 C8 C7 66.7(2) no . . . . C11 Ru1 C8 C9 -64.5(2) no . . . . C11 Ru1 C8 C13 -177.7(5) no . . . . C8 Ru1 C12 C7 -31.1(2) no . . . . C8 Ru1 C12 C11 101.6(3) no . . . . C8 Ru1 C12 C15 -145.2(4) no . . . . C12 Ru1 C8 C7 30.37(18) no . . . . C12 Ru1 C8 C9 -100.8(2) no . . . . C12 Ru1 C8 C13 146.0(5) no . . . . C9 Ru1 C10 C11 -131.2(4) no . . . . C9 Ru1 C10 C14 113.3(6) no . . . . C10 Ru1 C9 C8 132.3(4) no . . . . C9 Ru1 C11 C10 29.74(17) no . . . . C9 Ru1 C11 C12 -103.4(2) no . . . . C11 Ru1 C9 C8 103.4(3) no . . . . C11 Ru1 C9 C10 -28.90(17) no . . . . C9 Ru1 C12 C7 -68.2(3) no . . . . C9 Ru1 C12 C11 64.5(2) no . . . . C9 Ru1 C12 C15 177.8(4) no . . . . C12 Ru1 C9 C8 67.25(18) no . . . . C12 Ru1 C9 C10 -65.00(19) no . . . . C10 Ru1 C11 C12 -133.2(3) no . . . . C11 Ru1 C10 C9 131.2(3) no . . . . C11 Ru1 C10 C14 -115.5(5) no . . . . C10 Ru1 C12 C7 -104.8(3) no . . . . C10 Ru1 C12 C11 27.90(17) no . . . . C10 Ru1 C12 C15 141.1(4) no . . . . C12 Ru1 C10 C9 102.8(2) no . . . . C12 Ru1 C10 C11 -28.38(15) no . . . . C12 Ru1 C10 C14 -143.9(5) no . . . . C11 Ru1 C12 C7 -132.7(4) no . . . . C11 Ru1 C12 C15 113.2(4) no . . . . C12 Ru1 C11 C10 133.2(4) no . . . . Ru1 Ge1 C1 C2 -1.7(3) no . . . . Ru1 Ge1 C1 C6 178.1(3) no . . . . Ru1 Ge1 C25 C26 -113.2(3) no . . . . Ru1 Ge1 C25 C30 66.5(3) no . . . . S1 Ge1 C1 C2 -64.4(3) no . . . . S1 Ge1 C1 C6 115.4(3) no . . . . C1 Ge1 S1 Ru1 84.79(19) no . . . . S1 Ge1 C25 C26 -36.6(4) no . . . . S1 Ge1 C25 C30 143.0(2) no . . . . C25 Ge1 S1 Ru1 -119.57(18) no . . . . C1 Ge1 C25 C26 118.7(3) no . . . . C1 Ge1 C25 C30 -61.7(4) no . . . . C25 Ge1 C1 C2 139.4(3) no . . . . C25 Ge1 C1 C6 -40.8(4) no . . . . Ru1 P1 C35 C36 -170.47(18) no . . . . Ru1 P1 C37 C38 63.4(4) no . . . . Ru1 P1 C39 C40 -54.2(4) no . . . . C35 P1 C37 C38 -63.8(4) no . . . . C37 P1 C35 C36 -44.9(3) no . . . . C35 P1 C39 C40 74.4(4) no . . . . C39 P1 C35 C36 60.9(4) no . . . . C37 P1 C39 C40 -177.3(3) no . . . . C39 P1 C37 C38 -171.9(3) no . . . . F25 F10 F26 C56 8.5(18) no . . . . F26 F10 F25 F12 8(3) no . . . . F26 F10 F25 C56 -9.3(19) no . . . . F25 F10 C56 F11 -115.5(8) no . . . . F25 F10 C56 F12 -8.7(6) no . . . . F25 F10 C56 F26 -175.2(10) no . . . . F25 F10 C56 F27 -93.4(8) no . . . . F25 F10 C56 C53 103.4(7) no . . . . C56 F10 F25 F12 17.2(11) no . . . . C56 F10 F25 C56 -0(21428578) no . . . . F26 F10 C56 F11 59.7(10) no . . . . F26 F10 C56 F12 166.5(7) no . . . . F26 F10 C56 F25 175.2(10) no . . . . F26 F10 C56 F27 81.8(10) no . . . . F26 F10 C56 C53 -81.3(8) no . . . . F25 F12 C56 F10 10.9(7) no . . . . F25 F12 C56 F11 129.0(7) no . . . . F25 F12 C56 F26 24.1(11) no . . . . F25 F12 C56 F27 129.5(7) no . . . . F25 F12 C56 C53 -113.2(7) no . . . . C56 F12 F25 F10 -14.8(10) no . . . . F10 F25 C56 F11 100.4(8) no . . . . F10 F25 C56 F12 167.2(8) no . . . . F10 F25 C56 F26 3.1(7) no . . . . F10 F25 C56 F27 113.9(7) no . . . . F10 F25 C56 C53 -110.3(8) no . . . . F12 F25 C56 F10 -167.2(9) no . . . . F12 F25 C56 F11 -66.8(8) no . . . . F12 F25 C56 F26 -164.0(8) no . . . . F12 F25 C56 F27 -53.3(8) no . . . . F12 F25 C56 C53 82.6(9) no . . . . F10 F26 C56 F11 -128.6(9) no . . . . F10 F26 C56 F12 -20.3(10) no . . . . F10 F26 C56 F25 -4.1(8) no . . . . F10 F26 C56 F27 -115.7(9) no . . . . F10 F26 C56 C53 116.3(9) no . . . . Ge1 C1 C2 C3 -177.4(3) no . . . . Ge1 C1 C2 C7 3.9(5) no . . . . Ge1 C1 C6 C5 178.4(3) no . . . . Ge1 C1 C6 C16 -2.3(6) no . . . . C2 C1 C6 C5 -1.8(6) no . . . . C2 C1 C6 C16 177.5(4) no . . . . C6 C1 C2 C3 2.8(6) no . . . . C6 C1 C2 C7 -175.9(4) no . . . . C1 C2 C3 C4 -1.6(6) no . . . . C1 C2 C7 Ru1 -4.5(6) no . . . . C1 C2 C7 C8 -91.0(5) no . . . . C1 C2 C7 C12 84.2(5) no . . . . C3 C2 C7 Ru1 176.8(4) no . . . . C3 C2 C7 C8 90.3(5) no . . . . C3 C2 C7 C12 -94.5(5) no . . . . C7 C2 C3 C4 177.1(4) no . . . . C2 C3 C4 C5 -0.6(7) no . . . . C3 C4 C5 C6 1.7(7) no . . . . C4 C5 C6 C1 -0.5(6) no . . . . C4 C5 C6 C16 -179.8(4) no . . . . C1 C6 C16 C17 -75.7(6) no . . . . C1 C6 C16 C21 104.6(5) no . . . . C5 C6 C16 C17 103.5(5) no . . . . C5 C6 C16 C21 -76.2(6) no . . . . Ru1 C7 C8 C9 55.1(3) no . . . . Ru1 C7 C8 C13 -127.6(4) no . . . . Ru1 C7 C12 C11 -53.3(3) no . . . . Ru1 C7 C12 C15 125.4(4) no . . . . C2 C7 C8 Ru1 116.7(4) no . . . . C2 C7 C8 C9 171.8(4) no . . . . C2 C7 C8 C13 -10.9(6) no . . . . C2 C7 C12 Ru1 -118.2(4) no . . . . C2 C7 C12 C11 -171.5(4) no . . . . C2 C7 C12 C15 7.2(6) no . . . . C8 C7 C12 Ru1 57.2(4) no . . . . C8 C7 C12 C11 3.9(6) no . . . . C8 C7 C12 C15 -177.4(4) no . . . . C12 C7 C8 Ru1 -58.6(4) no . . . . C12 C7 C8 C9 -3.5(6) no . . . . C12 C7 C8 C13 173.8(4) no . . . . Ru1 C8 C9 C10 56.9(4) no . . . . C7 C8 C9 Ru1 -54.6(4) no . . . . C7 C8 C9 C10 2.4(7) no . . . . C13 C8 C9 Ru1 128.0(4) no . . . . C13 C8 C9 C10 -175.0(4) no . . . . Ru1 C9 C10 C11 54.0(4) no . . . . Ru1 C9 C10 C14 -129.7(4) no . . . . C8 C9 C10 Ru1 -55.6(5) no . . . . C8 C9 C10 C11 -1.6(7) no . . . . C8 C9 C10 C14 174.8(4) no . . . . Ru1 C10 C11 C12 54.7(4) no . . . . C9 C10 C11 Ru1 -52.8(4) no . . . . C9 C10 C11 C12 2.0(7) no . . . . C14 C10 C11 Ru1 130.9(5) no . . . . C14 C10 C11 C12 -174.3(4) no . . . . Ru1 C11 C12 C7 52.0(3) no . . . . Ru1 C11 C12 C15 -126.8(4) no . . . . C10 C11 C12 Ru1 -55.2(4) no . . . . C10 C11 C12 C7 -3.2(7) no . . . . C10 C11 C12 C15 178.0(4) no . . . . C6 C16 C17 C18 178.4(4) no . . . . C6 C16 C17 C22 -3.1(6) no . . . . C6 C16 C21 C20 -178.3(4) no . . . . C6 C16 C21 C24 1.1(7) no . . . . C17 C16 C21 C20 2.0(7) no . . . . C17 C16 C21 C24 -178.6(4) no . . . . C21 C16 C17 C18 -1.9(6) no . . . . C21 C16 C17 C22 176.5(4) no . . . . C16 C17 C18 C19 0.3(7) no . . . . C22 C17 C18 C19 -178.2(4) no . . . . C17 C18 C19 C20 1.1(8) no . . . . C17 C18 C19 C23 -178.2(4) no . . . . C18 C19 C20 C21 -0.9(8) no . . . . C23 C19 C20 C21 178.4(5) no . . . . C19 C20 C21 C16 -0.6(8) no . . . . C19 C20 C21 C24 180.0(5) no . . . . Ge1 C25 C26 C27 179.5(3) no . . . . Ge1 C25 C26 C31 1.7(6) no . . . . Ge1 C25 C30 C29 179.9(3) no . . . . Ge1 C25 C30 C33 -0.3(6) no . . . . C26 C25 C30 C29 -0.5(7) no . . . . C26 C25 C30 C33 179.3(4) no . . . . C30 C25 C26 C27 -0.1(7) no . . . . C30 C25 C26 C31 -177.9(4) no . . . . C25 C26 C27 C28 0.0(7) no . . . . C25 C26 C31 C32 -163.1(4) no . . . . C27 C26 C31 C32 19.1(6) no . . . . C31 C26 C27 C28 177.9(4) no . . . . C26 C27 C28 C29 0.6(8) no . . . . C27 C28 C29 C30 -1.2(8) no . . . . C28 C29 C30 C25 1.1(7) no . . . . C28 C29 C30 C33 -178.6(4) no . . . . C25 C30 C33 C34 170.1(4) no . . . . C29 C30 C33 C34 -10.1(7) no . . . . C42 C41 C46 C45 1.8(6) no . . . . C46 C41 C42 C43 -2.0(6) no . . . . C42 C41 B1 C49 -161.3(4) no . . . . C42 C41 B1 C57 77.6(5) no . . . . C42 C41 B1 C65 -44.7(5) no . . . . B1 C41 C42 C43 -173.5(4) no . . . . C46 C41 B1 C49 27.7(6) no . . . . C46 C41 B1 C57 -93.3(5) no . . . . C46 C41 B1 C65 144.4(4) no . . . . B1 C41 C46 C45 173.1(4) no . . . . C41 C42 C43 C44 0.6(7) no . . . . C41 C42 C43 C47 -178.0(4) no . . . . C42 C43 C44 C45 1.0(7) no . . . . C42 C43 C47 F1 -25.9(7) no . . . . C42 C43 C47 F2 104.2(5) no . . . . C42 C43 C47 F3 -138.3(4) no . . . . C44 C43 C47 F1 155.5(4) no . . . . C44 C43 C47 F2 -74.4(6) no . . . . C44 C43 C47 F3 43.1(6) no . . . . C47 C43 C44 C45 179.6(4) no . . . . C43 C44 C45 C46 -1.1(6) no . . . . C43 C44 C45 C48 175.0(4) no . . . . C44 C45 C46 C41 -0.3(7) no . . . . C44 C45 C48 F4 -98.3(5) no . . . . C44 C45 C48 F5 143.9(4) no . . . . C44 C45 C48 F6 21.7(6) no . . . . C46 C45 C48 F4 77.9(5) no . . . . C46 C45 C48 F5 -39.8(6) no . . . . C46 C45 C48 F6 -162.1(4) no . . . . C48 C45 C46 C41 -176.5(4) no . . . . C50 C49 C54 C53 -0.1(7) no . . . . C54 C49 C50 C51 0.3(7) no . . . . C50 C49 B1 C41 46.1(6) no . . . . C50 C49 B1 C57 162.1(4) no . . . . C50 C49 B1 C65 -76.7(5) no . . . . B1 C49 C50 C51 170.6(4) no . . . . C54 C49 B1 C41 -144.2(4) no . . . . C54 C49 B1 C57 -28.2(6) no . . . . C54 C49 B1 C65 93.0(5) no . . . . B1 C49 C54 C53 -170.4(4) no . . . . C49 C50 C51 C52 -0.1(7) no . . . . C49 C50 C51 C55 -178.4(4) no . . . . C50 C51 C52 C53 -0.2(7) no . . . . C50 C51 C55 F7 70.7(5) no . . . . C50 C51 C55 F8 -47.8(7) no . . . . C50 C51 C55 F9 -167.7(4) no . . . . C52 C51 C55 F7 -107.6(6) no . . . . C52 C51 C55 F8 133.9(5) no . . . . C52 C51 C55 F9 14.0(6) no . . . . C55 C51 C52 C53 178.0(4) no . . . . C51 C52 C53 C54 0.4(7) no . . . . C51 C52 C53 C56 -176.2(4) no . . . . C52 C53 C54 C49 -0.2(8) no . . . . C52 C53 C56 F10 148.9(5) no . . . . C52 C53 C56 F11 7.1(8) no . . . . C52 C53 C56 F12 -101.7(5) no . . . . C52 C53 C56 F25 -145.5(5) no . . . . C52 C53 C56 F26 106.5(5) no . . . . C52 C53 C56 F27 -14.4(8) no . . . . C54 C53 C56 F10 -27.8(8) no . . . . C54 C53 C56 F11 -169.6(5) no . . . . C54 C53 C56 F12 81.6(6) no . . . . C54 C53 C56 F25 37.8(8) no . . . . C54 C53 C56 F26 -70.2(6) no . . . . C54 C53 C56 F27 168.9(5) no . . . . C56 C53 C54 C49 176.5(5) no . . . . C58 C57 C62 C61 0.2(6) no . . . . C62 C57 C58 C59 -1.5(6) no . . . . C58 C57 B1 C41 79.3(5) no . . . . C58 C57 B1 C49 -42.7(5) no . . . . C58 C57 B1 C65 -157.9(4) no . . . . B1 C57 C58 C59 -175.8(3) no . . . . C62 C57 B1 C41 -94.6(4) no . . . . C62 C57 B1 C49 143.4(4) no . . . . C62 C57 B1 C65 28.2(6) no . . . . B1 C57 C62 C61 174.4(3) no . . . . C57 C58 C59 C60 1.3(6) no . . . . C57 C58 C59 C63 180.0(4) no . . . . C58 C59 C60 C61 0.1(6) no . . . . C58 C59 C63 F13 176.8(4) no . . . . C58 C59 C63 F14 57.9(5) no . . . . C58 C59 C63 F15 -59.0(5) no . . . . C60 C59 C63 F13 -4.6(6) no . . . . C60 C59 C63 F14 -123.5(4) no . . . . C60 C59 C63 F15 119.6(4) no . . . . C63 C59 C60 C61 -178.5(4) no . . . . C59 C60 C61 C62 -1.3(6) no . . . . C59 C60 C61 C64 178.6(4) no . . . . C60 C61 C62 C57 1.2(6) no . . . . C60 C61 C64 F16 -1.7(6) no . . . . C60 C61 C64 F17 119.4(5) no . . . . C60 C61 C64 F18 -122.0(5) no . . . . C62 C61 C64 F16 178.2(4) no . . . . C62 C61 C64 F17 -60.7(6) no . . . . C62 C61 C64 F18 57.9(5) no . . . . C64 C61 C62 C57 -178.8(4) no . . . . C66 C65 C70 C69 -1.4(6) no . . . . C70 C65 C66 C67 0.3(6) no . . . . C66 C65 B1 C41 165.8(4) no . . . . C66 C65 B1 C49 -71.5(4) no . . . . C66 C65 B1 C57 49.0(5) no . . . . B1 C65 C66 C67 170.4(4) no . . . . C70 C65 B1 C41 -24.9(6) no . . . . C70 C65 B1 C49 97.7(5) no . . . . C70 C65 B1 C57 -141.8(4) no . . . . B1 C65 C70 C69 -171.0(4) no . . . . C65 C66 C67 C68 1.2(7) no . . . . C65 C66 C67 C71 -176.7(4) no . . . . C66 C67 C68 C69 -1.7(7) no . . . . C66 C67 C71 F19 56.4(6) no . . . . C66 C67 C71 F20 -62.9(8) no . . . . C66 C67 C71 F21 179.9(4) no . . . . C68 C67 C71 F19 -121.6(6) no . . . . C68 C67 C71 F20 119.2(6) no . . . . C68 C67 C71 F21 1.9(7) no . . . . C71 C67 C68 C69 176.2(5) no . . . . C67 C68 C69 C70 0.6(7) no . . . . C67 C68 C69 C72 -179.5(4) no . . . . C68 C69 C70 C65 1.0(7) no . . . . C68 C69 C72 F22 -110.5(5) no . . . . C68 C69 C72 F23 9.6(7) no . . . . C68 C69 C72 F24 129.2(5) no . . . . C70 C69 C72 F22 69.4(6) no . . . . C70 C69 C72 F23 -170.5(4) no . . . . C70 C69 C72 F24 -50.9(6) no . . . . C72 C69 C70 C65 -179.0(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ge1 C16 3.264(5) no . . Ge1 C17 3.589(6) no . . Ge1 C31 3.258(6) no . . Ge1 C33 3.154(5) no . . S1 C15 3.421(5) no . . S1 C31 3.437(6) no . . S1 C35 3.442(5) no . . F1 C42 2.765(7) no . . F1 C44 3.595(7) no . . F2 C42 3.283(8) no . . F2 C44 3.047(10) no . . F3 C42 3.551(6) no . . F3 C44 2.831(7) no . . F4 C44 3.265(7) no . . F4 C46 3.092(6) no . . F5 C44 3.566(6) no . . F5 C46 2.822(5) no . . F6 C44 2.761(6) no . . F7 C50 3.023(5) no . . F7 C52 3.351(7) no . . F8 C50 2.849(5) no . . F8 C52 3.524(5) no . . F9 C52 2.750(5) no . . F10 C52 3.534(9) no . . F10 C54 2.808(10) no . . F11 C52 2.741(8) no . . F12 C52 3.273(12) no . . F12 C54 3.057(14) no . . F13 C60 2.746(8) no . . F14 C58 2.917(7) no . . F14 C60 3.458(7) no . . F15 C58 2.937(7) no . . F15 C60 3.439(7) no . . F16 C60 2.732(6) no . . F17 C60 3.430(7) no . . F17 C62 2.938(5) no . . F18 C60 3.438(7) no . . F18 C62 2.902(6) no . . F19 C66 2.879(6) no . . F19 C68 3.424(8) no . . F20 C66 2.971(5) no . . F20 C68 3.444(6) no . . F21 C68 2.734(6) no . . F22 C68 3.368(7) no . . F22 C70 3.013(9) no . . F23 C68 2.739(8) no . . F24 C68 3.487(6) no . . F24 C70 2.868(7) no . . F25 C52 3.577(8) no . . F25 C54 2.831(10) no . . F26 C52 3.347(6) no . . F26 C54 2.987(7) no . . F27 C52 2.825(9) no . . C1 C4 2.796(6) no . . C1 C8 3.434(8) no . . C1 C12 3.337(7) no . . C1 C15 3.528(6) no . . C1 C17 3.277(9) no . . C1 C21 3.505(8) no . . C1 C22 3.379(9) no . . C2 C5 2.788(8) no . . C2 C13 3.009(8) no . . C2 C15 2.933(6) no . . C3 C6 2.801(8) no . . C3 C8 3.400(7) no . . C3 C12 3.389(6) no . . C3 C13 3.551(8) no . . C3 C15 3.555(6) no . . C5 C17 3.462(7) no . . C5 C21 3.266(7) no . . C5 C24 3.350(7) no . . C6 C22 2.943(7) no . . C6 C24 2.956(6) no . . C13 C33 3.556(8) no . . C14 C39 3.560(8) no . . C16 C19 2.819(9) no . . C16 C25 3.441(6) no . . C17 C20 2.781(7) no . . C18 C21 2.781(8) no . . C18 C31 3.511(7) no . . C18 C32 3.599(7) no . . C21 C25 3.541(7) no . . C25 C28 2.780(7) no . . C26 C29 2.806(7) no . . C27 C30 2.812(8) no . . C27 C32 2.914(7) no . . C29 C34 2.908(9) no . . C35 C38 3.376(9) no . . C35 C40 3.499(8) no . . C36 C37 3.203(9) no . . C36 C39 3.358(8) no . . C41 C44 2.851(6) no . . C41 C50 3.209(6) no . . C41 C58 3.272(7) no . . C41 C62 3.455(5) no . . C41 C70 3.140(7) no . . C42 C45 2.764(7) no . . C42 C57 3.249(7) no . . C42 C65 3.174(6) no . . C42 C70 3.225(6) no . . C43 C46 2.753(8) no . . C46 C49 3.127(6) no . . C46 C50 3.280(6) no . . C46 C57 3.441(5) no . . C49 C52 2.858(7) no . . C49 C58 3.138(6) no . . C49 C66 3.172(7) no . . C49 C70 3.482(8) no . . C50 C53 2.753(7) no . . C50 C65 3.259(7) no . . C51 C54 2.751(6) no . . C54 C57 3.077(7) no . . C54 C58 3.158(6) no . . C54 C65 3.414(8) no . . C54 C66 3.490(8) no . . C57 C60 2.855(6) no . . C57 C66 3.189(7) no . . C58 C61 2.756(6) no . . C59 C62 2.767(8) no . . C62 C65 3.131(6) no . . C62 C66 3.289(6) no . . C65 C68 2.854(8) no . . C66 C69 2.755(9) no . . C67 C70 2.761(6) no . . S1 F13 3.454(4) no . 2_666 F1 F3 3.344(7) no . 2_657 F1 F8 3.539(6) no . 1_655 F1 F9 3.093(6) no . 1_655 F1 C10 3.474(6) no . 1_545 F1 C11 3.362(7) no . 1_545 F2 F3 3.082(7) no . 2_657 F2 F5 2.970(5) no . 2_557 F2 F8 3.450(8) no . 2_557 F2 C9 2.964(10) no . 2_667 F2 C10 3.399(9) no . 2_667 F2 C14 3.417(8) no . 2_667 F3 F1 3.344(7) no . 2_657 F3 F2 3.082(7) no . 2_657 F3 F3 3.375(7) no . 2_657 F3 F8 2.874(4) no . 2_557 F3 C7 3.344(7) no . 1_545 F3 C8 3.297(6) no . 1_545 F3 C9 3.338(6) no . 1_545 F3 C10 3.398(6) no . 1_545 F3 C11 3.413(6) no . 1_545 F3 C12 3.365(7) no . 1_545 F3 C47 3.526(8) no . 2_657 F4 C3 3.344(6) no . 1_545 F4 C4 3.165(5) no . 1_545 F4 C37 3.291(8) no . 1_445 F4 C38 3.404(9) no . 1_445 F5 F2 2.970(5) no . 2_557 F5 C43 3.272(6) no . 2_557 F5 C44 3.204(6) no . 2_557 F6 C46 3.580(6) no . 2_557 F7 C24 3.509(6) no . 1_455 F7 C29 3.399(6) no . 1_455 F8 F1 3.539(6) no . 1_455 F8 F2 3.450(8) no . 2_557 F8 F3 2.874(4) no . 2_557 F8 C14 3.567(8) no . 1_445 F8 C44 3.430(5) no . 2_557 F9 F1 3.093(6) no . 1_455 F9 C20 3.588(6) no . 1_455 F10 F19 2.917(10) no . 2_566 F10 C32 3.369(10) no . 2_666 F11 F17 3.011(9) no . 1_455 F11 F18 3.093(8) no . 1_455 F11 F19 3.118(7) no . 2_566 F11 F20 3.276(7) no . 2_566 F11 C23 3.255(9) no . 1_455 F11 C64 3.575(10) no . 1_455 F12 F16 3.502(13) no . 1_455 F12 F18 3.210(10) no . 1_455 F12 C36 3.373(14) no . 2_666 F12 C40 3.397(12) no . 1_445 F13 S1 3.454(4) no . 2_666 F13 F13 2.893(5) no . 2_656 F13 F16 3.543(7) no . 2_656 F13 C60 3.377(6) no . 2_656 F14 C39 3.356(6) no . 1_445 F14 C40 3.561(9) no . 2_666 F16 F12 3.502(13) no . 1_655 F16 F13 3.543(7) no . 2_656 F16 F27 3.532(10) no . 1_655 F16 C36 3.362(5) no . 2_766 F16 C40 3.523(7) no . 1_545 F17 F11 3.011(9) no . 1_655 F17 F20 3.328(5) no . 2_666 F17 F27 2.858(9) no . 1_655 F17 C23 3.429(10) no . . F18 F11 3.093(8) no . 1_655 F18 F12 3.210(10) no . 1_655 F18 F27 2.819(8) no . 1_655 F19 F10 2.917(10) no . 2_566 F19 F11 3.118(7) no . 2_566 F19 F25 3.579(7) no . 2_566 F19 F26 2.745(8) no . 2_566 F19 F27 3.242(7) no . 2_566 F19 C27 3.330(6) no . 1_455 F19 C28 3.237(6) no . 1_455 F19 C56 3.488(7) no . 2_566 F20 F11 3.276(7) no . 2_566 F20 F17 3.328(5) no . 2_666 F20 F27 3.416(7) no . 2_566 F20 C18 3.416(9) no . . F20 C19 3.553(9) no . . F20 C23 3.186(9) no . . F21 F27 3.598(8) no . 2_566 F21 C18 3.247(9) no . . F21 C36 3.192(7) no . 1_455 F22 C13 3.485(7) no . 2_667 F22 C24 3.465(8) no . . F23 C5 3.548(8) no . . F25 F19 3.579(7) no . 2_566 F25 C36 3.518(11) no . 2_666 F26 F19 2.745(8) no . 2_566 F26 C27 3.595(9) no . 1_455 F27 F16 3.532(10) no . 1_455 F27 F17 2.858(9) no . 1_455 F27 F18 2.819(8) no . 1_455 F27 F19 3.242(7) no . 2_566 F27 F20 3.416(7) no . 2_566 F27 F21 3.598(8) no . 2_566 F27 C23 3.572(9) no . 1_455 F27 C64 3.300(10) no . 1_455 C3 F4 3.344(6) no . 1_565 C4 F4 3.165(5) no . 1_565 C4 C34 3.514(7) no . 2_667 C5 F23 3.548(8) no . . C7 F3 3.344(7) no . 1_565 C8 F3 3.297(6) no . 1_565 C9 F2 2.964(10) no . 2_667 C9 F3 3.338(6) no . 1_565 C10 F1 3.474(6) no . 1_565 C10 F2 3.399(9) no . 2_667 C10 F3 3.398(6) no . 1_565 C11 F1 3.362(7) no . 1_565 C11 F3 3.413(6) no . 1_565 C12 F3 3.365(7) no . 1_565 C13 F22 3.485(7) no . 2_667 C14 F2 3.417(8) no . 2_667 C14 F8 3.567(8) no . 1_665 C14 C51 3.592(8) no . 1_665 C18 F20 3.416(9) no . . C18 F21 3.247(9) no . . C19 F20 3.553(9) no . . C20 F9 3.588(6) no . 1_655 C23 F11 3.255(9) no . 1_655 C23 F17 3.429(10) no . . C23 F20 3.186(9) no . . C23 F27 3.572(9) no . 1_655 C24 F7 3.509(6) no . 1_655 C24 F22 3.465(8) no . . C27 F19 3.330(6) no . 1_655 C27 F26 3.595(9) no . 1_655 C28 F19 3.237(6) no . 1_655 C29 F7 3.399(6) no . 1_655 C32 F10 3.369(10) no . 2_666 C34 C4 3.514(7) no . 2_667 C36 F12 3.373(14) no . 2_666 C36 F16 3.362(5) no . 2_766 C36 F21 3.192(7) no . 1_655 C36 F25 3.518(11) no . 2_666 C37 F4 3.291(8) no . 1_665 C38 F4 3.404(9) no . 1_665 C39 F14 3.356(6) no . 1_665 C40 F12 3.397(12) no . 1_665 C40 F14 3.561(9) no . 2_666 C40 F16 3.523(7) no . 1_565 C43 F5 3.272(6) no . 2_557 C44 F5 3.204(6) no . 2_557 C44 F8 3.430(5) no . 2_557 C46 F6 3.580(6) no . 2_557 C47 F3 3.526(8) no . 2_657 C51 C14 3.592(8) no . 1_445 C56 F19 3.488(7) no . 2_566 C60 F13 3.377(6) no . 2_656 C64 F11 3.575(10) no . 1_655 C64 F27 3.300(10) no . 1_655 Ru1 H13B 3.4485 no . . Ru1 H15A 3.4698 no . . Ru1 H35A 3.5448 no . . Ru1 H37B 3.5708 no . . Ru1 H38B 3.4095 no . . Ru1 H40A 3.3886 no . . Ge1 H22B 3.0732 no . . Ge1 H31A 3.3333 no . . Ge1 H31B 2.8700 no . . Ge1 H33A 3.1065 no . . Ge1 H33B 2.8341 no . . Ge1 H35A 3.3744 no . . S1 H15A 2.8364 no . . S1 H22B 3.1348 no . . S1 H31A 3.0162 no . . S1 H31B 3.0251 no . . S1 H35A 3.5169 no . . S1 H35B 2.9520 no . . S1 H40A 3.1706 no . . S1 H40B 3.3389 no . . P1 H9 3.5785 no . . P1 H14A 3.4057 no . . P1 H36A 3.0078 no . . P1 H36B 3.0061 no . . P1 H38A 2.9790 no . . P1 H38B 2.9779 no . . P1 H40A 2.9878 no . . P1 H40B 2.9874 no . . F1 H42 2.4575 no . . F2 H42 3.3933 no . . F2 H44 3.0227 no . . F3 H44 2.6155 no . . F4 H44 3.4025 no . . F4 H46 3.0737 no . . F5 H46 2.5536 no . . F6 H44 2.4636 no . . F7 H50 2.9431 no . . F7 H52 3.5184 no . . F8 H50 2.6179 no . . F9 H52 2.4507 no . . F10 H54 2.5451 no . . F11 H52 2.4363 no . . F12 H52 3.4164 no . . F12 H54 3.0210 no . . F13 H60 2.4401 no . . F14 H58 2.7556 no . . F15 H58 2.7817 no . . F16 H60 2.4235 no . . F17 H62 2.7877 no . . F18 H62 2.7499 no . . F19 H66 2.7289 no . . F20 H66 2.8162 no . . F21 H68 2.4239 no . . F22 H68 3.5354 no . . F22 H70 2.9221 no . . F23 H68 2.4338 no . . F24 H70 2.6599 no . . F25 H54 2.5506 no . . F26 H52 3.5457 no . . F26 H54 2.9147 no . . F27 H52 2.5557 no . . C1 H1 3.20(5) no . . C1 H3 3.2846 no . . C1 H5 3.2744 no . . C1 H13C 3.1850 no . . C1 H15C 2.9525 no . . C1 H22B 3.0091 no . . C1 H22C 3.3352 no . . C1 H24C 3.2205 no . . C1 H33B 2.8037 no . . C2 H1 3.46(5) no . . C2 H4 3.2769 no . . C2 H13C 2.5189 no . . C2 H15A 3.5368 no . . C2 H15C 2.4345 no . . C2 H33B 3.4038 no . . C3 H5 3.2633 no . . C3 H13C 2.8853 no . . C3 H15C 2.8869 no . . C4 H24C 3.5482 no . . C5 H3 3.2648 no . . C5 H22C 3.2007 no . . C5 H24C 2.6864 no . . C6 H4 3.2736 no . . C6 H22B 3.0077 no . . C6 H22C 2.7612 no . . C6 H24A 3.5987 no . . C6 H24C 2.4585 no . . C6 H33B 3.2880 no . . C7 H3 2.6447 no . . C7 H9 3.3532 no . . C7 H11 3.3466 no . . C7 H13A 3.1697 no . . C7 H13B 3.1991 no . . C7 H13C 2.5958 no . . C7 H15A 3.1610 no . . C7 H15B 3.1749 no . . C7 H15C 2.5814 no . . C8 H3 3.3956 no . . C8 H33A 3.5879 no . . C8 H38B 3.5947 no . . C9 H11 3.3247 no . . C9 H13A 2.7438 no . . C9 H13B 2.7433 no . . C9 H13C 3.3076 no . . C9 H14A 2.7055 no . . C9 H14B 2.8978 no . . C9 H14C 3.3359 no . . C9 H37B 3.2197 no . . C9 H38B 3.3444 no . . C10 H37B 3.4648 no . . C10 H39A 3.3535 no . . C11 H9 3.3249 no . . C11 H14A 3.2435 no . . C11 H14B 3.0361 no . . C11 H14C 2.5928 no . . C11 H15A 2.7528 no . . C11 H15B 2.7525 no . . C11 H15C 3.3205 no . . C11 H40A 3.2845 no . . C12 H3 3.4448 no . . C13 H1 3.15(5) no . . C13 H3 3.5666 no . . C13 H9 2.6681 no . . C13 H33A 3.0917 no . . C13 H33B 3.1528 no . . C13 H34C 3.5701 no . . C13 H38B 3.4974 no . . C14 H9 2.7314 no . . C14 H11 2.7056 no . . C14 H37B 3.3028 no . . C14 H39A 2.7854 no . . C15 H11 2.6765 no . . C16 H5 2.6437 no . . C16 H18 3.2685 no . . C16 H20 3.2650 no . . C16 H22A 3.3325 no . . C16 H22B 2.8694 no . . C16 H22C 2.7286 no . . C16 H24A 3.1621 no . . C16 H24B 3.1692 no . . C16 H24C 2.5843 no . . C16 H31B 3.5761 no . . C17 H5 3.5402 no . . C17 H31B 2.8639 no . . C18 H20 3.2388 no . . C18 H22A 2.5424 no . . C18 H22B 3.0687 no . . C18 H22C 3.1788 no . . C18 H23A 3.1657 no . . C18 H23B 3.1578 no . . C18 H23C 2.5938 no . . C18 H31B 2.9295 no . . C18 H32A 2.9418 no . . C19 H32A 3.0888 no . . C20 H18 3.2391 no . . C20 H23A 2.7700 no . . C20 H23B 2.7701 no . . C20 H23C 3.3172 no . . C20 H24A 2.7503 no . . C20 H24B 2.7497 no . . C20 H24C 3.3015 no . . C21 H5 3.2000 no . . C22 H18 2.6343 no . . C22 H31B 3.0908 no . . C23 H18 2.6920 no . . C23 H20 2.6595 no . . C23 H32A 3.0463 no . . C24 H5 3.3047 no . . C24 H20 2.6361 no . . C24 H33B 3.1059 no . . C24 H34B 3.2697 no . . C25 H1 2.79(6) no . . C25 H27 3.2760 no . . C25 H29 3.2712 no . . C25 H31A 2.9064 no . . C25 H31B 2.7107 no . . C25 H33A 2.8300 no . . C25 H33B 2.7089 no . . C25 H35A 2.9642 no . . C26 H28 3.2795 no . . C26 H32A 2.8092 no . . C26 H32B 2.8078 no . . C26 H32C 3.4151 no . . C26 H35A 3.2639 no . . C27 H29 3.2623 no . . C27 H31A 3.0306 no . . C27 H31B 3.2352 no . . C27 H32A 2.9619 no . . C27 H32B 2.7333 no . . C29 H24A 3.3144 no . . C29 H27 3.2648 no . . C29 H33A 3.0946 no . . C29 H33B 3.2001 no . . C29 H34A 2.7751 no . . C29 H34B 2.8931 no . . C30 H1 3.05(5) no . . C30 H24A 3.0733 no . . C30 H28 3.2704 no . . C30 H34A 2.7728 no . . C30 H34B 2.7731 no . . C30 H34C 3.3847 no . . C30 H35A 3.4331 no . . C31 H18 3.5779 no . . C31 H27 2.6528 no . . C32 H18 3.3640 no . . C32 H27 2.5296 no . . C33 H1 2.71(4) no . . C33 H13B 2.9698 no . . C33 H13C 3.3231 no . . C33 H24A 3.1059 no . . C33 H24C 3.4493 no . . C33 H29 2.6769 no . . C33 H38B 3.4605 no . . C34 H13B 3.4313 no . . C34 H24A 3.1729 no . . C34 H29 2.5316 no . . C35 H1 3.08(4) no . . C35 H31A 3.4334 no . . C35 H37A 3.0083 no . . C35 H38A 2.9568 no . . C35 H39B 2.9110 no . . C35 H40B 3.1189 no . . C36 H37A 2.8273 no . . C36 H38A 3.1543 no . . C36 H39B 2.9042 no . . C37 H1 3.32(6) no . . C37 H9 3.2127 no . . C37 H14A 3.2621 no . . C37 H35A 3.1684 no . . C37 H36A 2.7776 no . . C37 H36B 3.4221 no . . C37 H39A 2.9049 no . . C37 H39B 2.9518 no . . C38 H1 3.11(6) no . . C38 H9 3.4052 no . . C38 H33A 3.1939 no . . C38 H35A 3.1917 no . . C38 H36A 3.0668 no . . C39 H14A 3.1780 no . . C39 H14C 3.2920 no . . C39 H35B 3.0167 no . . C39 H36B 2.9410 no . . C39 H37A 2.8677 no . . C39 H37B 3.0051 no . . C40 H14C 3.5813 no . . C40 H35B 3.1750 no . . C41 H50 2.8987 no . . C41 H58 3.2635 no . . C41 H62 3.5816 no . . C41 H70 2.7675 no . . C42 H44 3.2837 no . . C42 H46 3.2451 no . . C42 H62 3.5128 no . . C42 H70 2.7244 no . . C44 H42 3.2725 no . . C44 H46 3.2682 no . . C46 H42 3.2454 no . . C46 H44 3.2828 no . . C46 H50 2.9184 no . . C46 H58 3.2985 no . . C47 H42 2.6419 no . . C47 H44 2.6601 no . . C48 H44 2.6716 no . . C48 H46 2.6289 no . . C49 H46 2.7579 no . . C49 H58 2.8128 no . . C49 H66 3.1479 no . . C50 H46 2.8178 no . . C50 H52 3.2805 no . . C50 H54 3.2348 no . . C52 H50 3.2672 no . . C52 H54 3.2663 no . . C54 H50 3.2329 no . . C54 H52 3.2830 no . . C54 H58 2.8090 no . . C54 H66 3.1204 no . . C55 H50 2.6023 no . . C55 H52 2.6815 no . . C56 H52 2.6833 no . . C56 H54 2.6002 no . . C57 H42 3.2497 no . . C57 H46 3.5704 no . . C57 H54 2.6821 no . . C57 H66 2.8674 no . . C58 H46 3.5226 no . . C58 H54 2.6591 no . . C58 H60 3.2851 no . . C58 H62 3.2421 no . . C60 H58 3.2709 no . . C60 H62 3.2774 no . . C62 H42 3.2918 no . . C62 H58 3.2406 no . . C62 H60 3.2900 no . . C62 H66 2.9481 no . . C63 H58 2.6154 no . . C63 H60 2.6867 no . . C64 H60 2.6858 no . . C64 H62 2.6106 no . . C65 H42 2.8528 no . . C65 H50 3.2868 no . . C65 H54 3.5498 no . . C65 H62 2.7635 no . . C66 H54 3.4212 no . . C66 H62 2.8638 no . . C66 H68 3.2831 no . . C66 H70 3.2418 no . . C68 H66 3.2697 no . . C68 H70 3.2710 no . . C70 H42 2.8511 no . . C70 H50 3.3871 no . . C70 H66 3.2400 no . . C70 H68 3.2854 no . . C71 H66 2.6060 no . . C71 H68 2.6973 no . . C72 H68 2.6838 no . . C72 H70 2.6075 no . . B1 H42 2.7507 no . . B1 H46 2.8079 no . . B1 H50 2.7886 no . . B1 H54 2.7797 no . . B1 H58 2.7568 no . . B1 H62 2.8165 no . . B1 H66 2.7446 no . . B1 H70 2.8276 no . . H1 H9 3.3363 no . . H1 H13B 2.8058 no . . H1 H13C 3.4016 no . . H1 H33A 2.0526 no . . H1 H33B 2.7638 no . . H1 H35A 2.6571 no . . H1 H35B 3.4832 no . . H1 H38A 3.1572 no . . H1 H38B 2.5348 no . . H3 H4 2.3449 no . . H3 H13C 3.0359 no . . H3 H15C 3.1827 no . . H4 H5 2.3287 no . . H5 H22C 3.3750 no . . H5 H24B 3.4350 no . . H5 H24C 2.8056 no . . H9 H13A 2.7621 no . . H9 H13B 2.6278 no . . H9 H14A 2.5543 no . . H9 H14B 3.0083 no . . H9 H37B 2.6207 no . . H9 H38B 2.8061 no . . H11 H14A 3.4637 no . . H11 H14B 3.2518 no . . H11 H14C 2.3879 no . . H11 H15A 2.6400 no . . H11 H15B 2.7618 no . . H11 H40A 2.7217 no . . H13B H33A 2.3701 no . . H13B H33B 2.8283 no . . H13B H34C 2.9277 no . . H13B H38B 2.6794 no . . H13C H33A 3.1339 no . . H13C H33B 2.6968 no . . H13C H34C 3.3417 no . . H14A H37B 2.4658 no . . H14A H39A 2.3548 no . . H14C H39A 2.5075 no . . H14C H40A 3.1350 no . . H15A H22B 3.4678 no . . H15C H22B 3.3514 no . . H15C H22C 3.5303 no . . H18 H22A 2.3126 no . . H18 H22B 3.1969 no . . H18 H22C 3.3842 no . . H18 H23A 3.3519 no . . H18 H23B 3.3518 no . . H18 H23C 2.3803 no . . H18 H31B 2.9981 no . . H18 H32A 2.7047 no . . H18 H32C 3.4708 no . . H20 H23A 2.6952 no . . H20 H23B 2.7095 no . . H20 H23C 3.5908 no . . H20 H24A 2.6763 no . . H20 H24B 2.6753 no . . H20 H24C 3.5696 no . . H22A H31B 3.2733 no . . H22B H31B 2.6576 no . . H23B H27 3.3979 no . . H23B H32A 2.8873 no . . H23C H32A 2.7480 no . . H24A H29 3.3851 no . . H24A H33B 2.7866 no . . H24A H34B 2.4537 no . . H24C H33B 2.6966 no . . H24C H34B 3.2671 no . . H27 H28 2.3313 no . . H27 H31A 3.1588 no . . H27 H31B 3.4663 no . . H27 H32A 2.5595 no . . H27 H32B 2.1196 no . . H27 H32C 3.4821 no . . H28 H29 2.3273 no . . H29 H33A 3.2684 no . . H29 H33B 3.4276 no . . H29 H34A 2.2114 no . . H29 H34B 2.4416 no . . H29 H34C 3.4986 no . . H31A H32A 2.8581 no . . H31A H32B 2.3705 no . . H31A H32C 2.3469 no . . H31A H35A 3.1832 no . . H31A H35B 2.7539 no . . H31B H32A 2.3693 no . . H31B H32B 2.8582 no . . H31B H32C 2.3481 no . . H33A H34A 2.3486 no . . H33A H34B 2.8406 no . . H33A H34C 2.3266 no . . H33A H35A 3.5221 no . . H33A H38A 3.0460 no . . H33A H38B 2.4824 no . . H33B H34A 2.8407 no . . H33B H34B 2.3485 no . . H33B H34C 2.3268 no . . H35A H36A 2.3743 no . . H35A H36B 2.8627 no . . H35A H36C 2.3555 no . . H35A H37A 3.4234 no . . H35A H38A 2.6046 no . . H35A H38B 3.4026 no . . H35B H36A 2.8627 no . . H35B H36B 2.3755 no . . H35B H36C 2.3542 no . . H35B H39B 3.1040 no . . H35B H40A 3.5530 no . . H35B H40B 2.5677 no . . H36A H37A 2.2867 no . . H36A H38A 2.5075 no . . H36A H38C 3.5393 no . . H36A H39B 3.2192 no . . H36B H37A 2.8987 no . . H36B H39B 2.2761 no . . H36B H40B 3.3180 no . . H37A H38A 2.3634 no . . H37A H38B 2.8539 no . . H37A H38C 2.3468 no . . H37A H39A 2.9989 no . . H37A H39B 2.6513 no . . H37B H38A 2.8541 no . . H37B H38B 2.3644 no . . H37B H38C 2.3460 no . . H37B H39A 2.7450 no . . H37B H39B 3.2576 no . . H39A H40A 2.3601 no . . H39A H40B 2.8507 no . . H39A H40C 2.3408 no . . H39B H40A 2.8505 no . . H39B H40B 2.3603 no . . H39B H40C 2.3405 no . . H42 H62 2.9575 no . . H42 H70 2.5209 no . . H46 H50 2.6349 no . . H46 H58 2.9630 no . . H50 H70 3.1405 no . . H54 H58 2.5086 no . . H54 H66 2.8273 no . . H62 H66 2.7221 no . . F1 H11 3.5855 no . 1_545 F1 H14B 3.1377 no . 1_545 F2 H9 2.7361 no . 2_667 F2 H13A 3.5486 no . 2_667 F2 H14A 3.5987 no . 2_667 F2 H14B 2.8172 no . 2_667 F3 H3 3.4834 no . 1_545 F4 H3 3.2760 no . 1_545 F4 H4 2.9709 no . 1_545 F4 H15C 3.4587 no . 1_545 F4 H37A 3.3553 no . 1_445 F4 H37B 2.6734 no . 1_445 F4 H38C 2.7719 no . 1_445 F5 H9 3.0595 no . 1_445 F5 H14A 3.1471 no . 1_445 F5 H14B 3.5503 no . 1_445 F5 H37B 3.2538 no . 1_445 F5 H44 3.3315 no . 2_557 F6 H3 3.1589 no . 1_545 F6 H4 3.1235 no . 1_545 F6 H50 2.8986 no . 2_557 F6 H70 2.9839 no . 2_557 F7 H3 3.1000 no . 2_567 F7 H13C 3.5948 no . 2_567 F7 H20 3.4038 no . 1_455 F7 H24A 2.6922 no . 1_455 F7 H24B 3.5282 no . 1_455 F7 H29 2.9460 no . 1_455 F7 H34B 3.0323 no . 1_455 F8 H3 3.0390 no . 2_567 F8 H14B 2.6319 no . 1_445 F8 H44 2.5302 no . 2_557 F9 H13A 3.3289 no . 2_567 F9 H14B 3.3385 no . 1_445 F9 H20 2.6520 no . 1_455 F9 H24A 3.5708 no . 1_455 F10 H27 3.1071 no . 2_666 F10 H31A 3.2965 no . 2_666 F10 H32B 2.5295 no . 2_666 F10 H36C 3.4698 no . 2_666 F11 H23A 3.4804 no . 1_455 F11 H23B 2.3841 no . 1_455 F11 H23C 3.5477 no . 1_455 F12 H35B 3.4974 no . 2_666 F12 H36B 3.4300 no . 2_666 F12 H36C 2.5955 no . 2_666 F12 H39A 3.5904 no . 1_445 F12 H40A 3.5351 no . 1_445 F12 H40C 2.5572 no . 1_445 F13 H60 2.4972 no . 2_656 F14 H31A 3.4131 no . 2_666 F14 H35B 3.3607 no . 2_666 F14 H36B 3.5268 no . 1_445 F14 H39A 3.4364 no . 1_445 F14 H39B 2.5249 no . 1_445 F14 H40B 2.6678 no . 2_666 F14 H40C 3.5098 no . 1_445 F15 H15A 3.2855 no . 1_545 F15 H15C 3.4799 no . 1_545 F15 H22A 3.5454 no . 1_545 F15 H22B 3.4431 no . 1_545 F15 H22C 3.3602 no . 1_545 F15 H36A 3.5189 no . 1_445 F15 H36B 3.1929 no . 1_445 F15 H37A 2.8356 no . 1_445 F15 H39B 2.8673 no . 1_445 F16 H22A 2.8603 no . 2_666 F16 H36A 3.5304 no . 2_766 F16 H36B 2.9855 no . 2_766 F16 H36C 3.0456 no . 2_766 F16 H40A 3.0288 no . 1_545 F16 H40C 3.2378 no . 1_545 F17 H18 2.8801 no . 2_666 F17 H22A 3.4555 no . 2_666 F17 H23A 3.0037 no . . F17 H23B 3.3346 no . . F17 H23C 3.3890 no . . F18 H11 2.7093 no . 1_545 F18 H14C 3.2429 no . 1_545 F18 H40A 3.1657 no . 1_545 F18 H52 3.1657 no . 1_655 F19 H27 3.1877 no . 1_455 F19 H28 3.0157 no . 1_455 F19 H32B 3.5380 no . 2_666 F20 H18 2.9333 no . . F20 H23A 3.0853 no . . F20 H23B 3.4038 no . 2_666 F20 H23C 2.6342 no . . F20 H23C 2.9811 no . 2_666 F20 H32A 3.4647 no . 2_666 F21 H18 2.9235 no . . F21 H22A 3.2795 no . . F21 H36A 2.9160 no . 1_455 F21 H36C 2.6139 no . 1_455 F22 H13A 3.1041 no . 2_667 F22 H13B 2.9923 no . 2_667 F22 H24B 2.6203 no . . F22 H34C 3.4895 no . 2_667 F23 H5 2.6013 no . . F23 H34A 3.2229 no . 1_455 F24 H4 2.7441 no . 2_567 F24 H34A 2.8622 no . 1_455 F25 H31A 3.1267 no . 2_666 F25 H32B 3.1745 no . 2_666 F25 H35B 3.2633 no . 2_666 F25 H36C 2.7232 no . 2_666 F25 H40C 3.2772 no . 1_445 F26 H27 2.8476 no . 1_455 F26 H27 3.1536 no . 2_666 F26 H28 3.2788 no . 1_455 F26 H32B 2.7903 no . 2_666 F27 H23B 2.7463 no . 1_455 F27 H36C 3.2758 no . 2_666 C3 H44 3.4045 no . 1_565 C4 H34A 3.5296 no . 2_667 C4 H34B 3.0670 no . 2_667 C4 H34C 3.3823 no . 2_667 C4 H38C 3.4825 no . 1_455 C5 H34B 3.5084 no . 2_667 C5 H34C 3.2039 no . 2_667 C5 H38C 3.3258 no . 1_455 C13 H24B 3.0481 no . 2_667 C17 H68 3.5256 no . . C18 H68 3.5022 no . . C22 H36A 3.1816 no . 1_455 C23 H52 3.4744 no . 1_655 C24 H13C 3.3758 no . 2_667 C24 H34C 3.2657 no . 2_667 C32 H54 3.1951 no . 2_666 C32 H66 3.2058 no . 2_666 C34 H4 3.2238 no . 2_667 C34 H5 3.5858 no . 2_667 C34 H24C 3.4395 no . 2_667 C36 H22A 3.3921 no . 1_655 C36 H40C 3.1521 no . 2_776 C40 H36B 3.1352 no . 2_776 C40 H40B 3.4169 no . 2_776 C41 H15B 3.1861 no . 1_545 C42 H15B 3.0320 no . 1_545 C43 H15B 3.1160 no . 1_545 C44 H3 3.0892 no . 1_545 C44 H15B 3.3321 no . 1_545 C45 H15B 3.4098 no . 1_545 C46 H15B 3.3305 no . 1_545 C48 H3 3.5127 no . 1_545 C48 H37B 3.5420 no . 1_445 C49 H28 3.4308 no . 1_455 C50 H14B 3.5130 no . 1_445 C50 H28 3.3915 no . 1_455 C51 H14B 3.1089 no . 1_445 C51 H14C 3.2982 no . 1_445 C51 H28 3.2407 no . 1_455 C52 H14B 3.5854 no . 1_445 C52 H14C 3.1369 no . 1_445 C52 H23B 3.5025 no . 1_455 C52 H28 3.0984 no . 1_455 C53 H14C 3.5259 no . 1_445 C53 H28 3.0839 no . 1_455 C54 H28 3.2457 no . 1_455 C54 H32B 3.4834 no . 2_666 C55 H14B 3.1528 no . 1_445 C55 H20 3.4639 no . 1_455 C56 H23B 3.5561 no . 1_455 C56 H32B 3.5664 no . 2_666 C56 H36C 3.5607 no . 2_666 C57 H15B 3.2835 no . 1_545 C57 H32C 3.1206 no . 2_666 C58 H15A 3.5967 no . 1_545 C58 H15B 3.2069 no . 1_545 C58 H32C 3.2598 no . 2_666 C59 H15A 3.1484 no . 1_545 C59 H15B 3.4186 no . 1_545 C59 H32C 3.3007 no . 2_666 C60 H15A 3.1379 no . 1_545 C60 H32C 3.2121 no . 2_666 C61 H11 3.5965 no . 1_545 C61 H15A 3.5645 no . 1_545 C61 H32C 3.0527 no . 2_666 C62 H15B 3.4951 no . 1_545 C62 H32C 2.9906 no . 2_666 C63 H39B 3.2969 no . 1_445 C64 H11 3.5484 no . 1_545 C66 H23A 3.4728 no . . C66 H28 3.2805 no . 1_455 C67 H23A 3.4231 no . . C67 H28 3.3701 no . 1_455 C69 H29 3.5643 no . 1_455 C71 H18 3.4464 no . . C72 H34A 3.4579 no . 1_455 H3 F3 3.4834 no . 1_565 H3 F4 3.2760 no . 1_565 H3 F6 3.1589 no . 1_565 H3 F7 3.1000 no . 2_567 H3 F8 3.0390 no . 2_567 H3 C44 3.0892 no . 1_565 H3 C48 3.5127 no . 1_565 H3 H44 2.5409 no . 1_565 H4 F4 2.9709 no . 1_565 H4 F6 3.1235 no . 1_565 H4 F24 2.7441 no . 2_567 H4 C34 3.2238 no . 2_667 H4 H34A 2.9976 no . 2_667 H4 H34B 2.8741 no . 2_667 H4 H34C 3.2681 no . 2_667 H4 H38C 3.3422 no . 1_455 H5 F23 2.6013 no . . H5 C34 3.5858 no . 2_667 H5 H34C 2.9694 no . 2_667 H5 H38C 3.0360 no . 1_455 H9 F2 2.7361 no . 2_667 H9 F5 3.0595 no . 1_665 H11 F1 3.5855 no . 1_565 H11 F18 2.7093 no . 1_565 H11 C61 3.5965 no . 1_565 H11 C64 3.5484 no . 1_565 H13A F2 3.5486 no . 2_667 H13A F9 3.3289 no . 2_567 H13A F22 3.1041 no . 2_667 H13A H24B 2.7686 no . 2_667 H13B F22 2.9923 no . 2_667 H13B H24B 3.0632 no . 2_667 H13C F7 3.5948 no . 2_567 H13C C24 3.3758 no . 2_667 H13C H24A 3.2795 no . 2_667 H13C H24B 2.8008 no . 2_667 H13C H24C 3.5380 no . 2_667 H14A F2 3.5987 no . 2_667 H14A F5 3.1471 no . 1_665 H14A H46 2.9649 no . 1_665 H14B F1 3.1377 no . 1_565 H14B F2 2.8172 no . 2_667 H14B F5 3.5503 no . 1_665 H14B F8 2.6319 no . 1_665 H14B F9 3.3385 no . 1_665 H14B C50 3.5130 no . 1_665 H14B C51 3.1089 no . 1_665 H14B C52 3.5854 no . 1_665 H14B C55 3.1528 no . 1_665 H14B H46 3.5900 no . 1_665 H14C F18 3.2429 no . 1_565 H14C C51 3.2982 no . 1_665 H14C C52 3.1369 no . 1_665 H14C C53 3.5259 no . 1_665 H14C H52 3.3001 no . 1_665 H15A F15 3.2855 no . 1_565 H15A C58 3.5967 no . 1_565 H15A C59 3.1484 no . 1_565 H15A C60 3.1379 no . 1_565 H15A C61 3.5645 no . 1_565 H15A H60 3.3741 no . 1_565 H15B C41 3.1861 no . 1_565 H15B C42 3.0320 no . 1_565 H15B C43 3.1160 no . 1_565 H15B C44 3.3321 no . 1_565 H15B C45 3.4098 no . 1_565 H15B C46 3.3305 no . 1_565 H15B C57 3.2835 no . 1_565 H15B C58 3.2069 no . 1_565 H15B C59 3.4186 no . 1_565 H15B C62 3.4951 no . 1_565 H15B H42 3.4336 no . 1_565 H15B H58 3.5498 no . 1_565 H15C F4 3.4587 no . 1_565 H15C F15 3.4799 no . 1_565 H18 F17 2.8801 no . 2_666 H18 F20 2.9333 no . . H18 F21 2.9235 no . . H18 C71 3.4464 no . . H20 F7 3.4038 no . 1_655 H20 F9 2.6520 no . 1_655 H20 C55 3.4639 no . 1_655 H20 H52 3.0131 no . 1_655 H22A F15 3.5454 no . 1_565 H22A F16 2.8603 no . 2_666 H22A F17 3.4555 no . 2_666 H22A F21 3.2795 no . . H22A C36 3.3921 no . 1_455 H22A H36A 2.7395 no . 1_455 H22A H36B 3.4850 no . 1_455 H22A H36C 3.4536 no . 1_455 H22A H60 3.4694 no . 2_666 H22B F15 3.4431 no . 1_565 H22C F15 3.3602 no . 1_565 H22C H36A 2.7389 no . 1_455 H22C H37A 2.9975 no . 1_455 H22C H38A 3.4083 no . 1_455 H22C H38C 3.3720 no . 1_455 H23A F11 3.4804 no . 1_655 H23A F17 3.0037 no . . H23A F20 3.0853 no . . H23A C66 3.4728 no . . H23A C67 3.4231 no . . H23A H52 3.4182 no . 1_655 H23A H62 2.8378 no . . H23B F11 2.3841 no . 1_655 H23B F17 3.3346 no . . H23B F20 3.4038 no . 2_666 H23B F27 2.7463 no . 1_655 H23B C52 3.5025 no . 1_655 H23B C56 3.5561 no . 1_655 H23B H52 2.7568 no . 1_655 H23C F11 3.5477 no . 1_655 H23C F17 3.3890 no . . H23C F20 2.6342 no . . H23C F20 2.9811 no . 2_666 H23C H23C 3.1557 no . 2_666 H24A F7 2.6922 no . 1_655 H24A F9 3.5708 no . 1_655 H24A H13C 3.2795 no . 2_667 H24B F7 3.5282 no . 1_655 H24B F22 2.6203 no . . H24B C13 3.0481 no . 2_667 H24B H13A 2.7686 no . 2_667 H24B H13B 3.0632 no . 2_667 H24B H13C 2.8008 no . 2_667 H24B H34C 2.9905 no . 2_667 H24C C34 3.4395 no . 2_667 H24C H13C 3.5380 no . 2_667 H24C H34B 3.3958 no . 2_667 H24C H34C 2.6534 no . 2_667 H27 F10 3.1071 no . 2_666 H27 F19 3.1877 no . 1_655 H27 F26 2.8476 no . 1_655 H27 F26 3.1536 no . 2_666 H28 F19 3.0157 no . 1_655 H28 F26 3.2788 no . 1_655 H28 C49 3.4308 no . 1_655 H28 C50 3.3915 no . 1_655 H28 C51 3.2407 no . 1_655 H28 C52 3.0984 no . 1_655 H28 C53 3.0839 no . 1_655 H28 C54 3.2457 no . 1_655 H28 C66 3.2805 no . 1_655 H28 C67 3.3701 no . 1_655 H28 H52 3.5384 no . 1_655 H28 H66 3.4236 no . 1_655 H29 F7 2.9460 no . 1_655 H29 C69 3.5643 no . 1_655 H31A F10 3.2965 no . 2_666 H31A F14 3.4131 no . 2_666 H31A F25 3.1267 no . 2_666 H32A F20 3.4647 no . 2_666 H32A H66 3.3158 no . 2_666 H32B F10 2.5295 no . 2_666 H32B F19 3.5380 no . 2_666 H32B F25 3.1745 no . 2_666 H32B F26 2.7903 no . 2_666 H32B C54 3.4834 no . 2_666 H32B C56 3.5664 no . 2_666 H32B H54 2.7238 no . 2_666 H32B H66 2.9512 no . 2_666 H32C C57 3.1206 no . 2_666 H32C C58 3.2598 no . 2_666 H32C C59 3.3007 no . 2_666 H32C C60 3.2121 no . 2_666 H32C C61 3.0527 no . 2_666 H32C C62 2.9906 no . 2_666 H32C H54 2.8156 no . 2_666 H32C H62 3.4297 no . 2_666 H32C H66 2.8323 no . 2_666 H34A F23 3.2229 no . 1_655 H34A F24 2.8622 no . 1_655 H34A C4 3.5296 no . 2_667 H34A C72 3.4579 no . 1_655 H34A H4 2.9976 no . 2_667 H34B F7 3.0323 no . 1_655 H34B C4 3.0670 no . 2_667 H34B C5 3.5084 no . 2_667 H34B H4 2.8741 no . 2_667 H34B H24C 3.3958 no . 2_667 H34C F22 3.4895 no . 2_667 H34C C4 3.3823 no . 2_667 H34C C5 3.2039 no . 2_667 H34C C24 3.2657 no . 2_667 H34C H4 3.2681 no . 2_667 H34C H5 2.9694 no . 2_667 H34C H24B 2.9905 no . 2_667 H34C H24C 2.6534 no . 2_667 H35B F12 3.4974 no . 2_666 H35B F14 3.3607 no . 2_666 H35B F25 3.2633 no . 2_666 H35B H40C 3.2787 no . 2_776 H36A F15 3.5189 no . 1_665 H36A F16 3.5304 no . 2_766 H36A F21 2.9160 no . 1_655 H36A C22 3.1816 no . 1_655 H36A H22A 2.7395 no . 1_655 H36A H22C 2.7389 no . 1_655 H36B F12 3.4300 no . 2_666 H36B F14 3.5268 no . 1_665 H36B F15 3.1929 no . 1_665 H36B F16 2.9855 no . 2_766 H36B C40 3.1352 no . 2_776 H36B H22A 3.4850 no . 1_655 H36B H40A 3.5123 no . 2_776 H36B H40B 2.9857 no . 2_776 H36B H40C 2.4990 no . 2_776 H36C F10 3.4698 no . 2_666 H36C F12 2.5955 no . 2_666 H36C F16 3.0456 no . 2_766 H36C F21 2.6139 no . 1_655 H36C F25 2.7232 no . 2_666 H36C F27 3.2758 no . 2_666 H36C C56 3.5607 no . 2_666 H36C H22A 3.4536 no . 1_655 H36C H40C 3.0660 no . 2_776 H37A F4 3.3553 no . 1_665 H37A F15 2.8356 no . 1_665 H37A H22C 2.9975 no . 1_655 H37B F4 2.6734 no . 1_665 H37B F5 3.2538 no . 1_665 H37B C48 3.5420 no . 1_665 H38A H22C 3.4083 no . 1_655 H38A H68 3.3556 no . 1_655 H38C F4 2.7719 no . 1_665 H38C C4 3.4825 no . 1_655 H38C C5 3.3258 no . 1_655 H38C H4 3.3422 no . 1_655 H38C H5 3.0360 no . 1_655 H38C H22C 3.3720 no . 1_655 H39A F12 3.5904 no . 1_665 H39A F14 3.4364 no . 1_665 H39A H58 3.3589 no . 1_665 H39B F14 2.5249 no . 1_665 H39B F15 2.8673 no . 1_665 H39B C63 3.2969 no . 1_665 H39B H40B 2.9807 no . 2_776 H39B H40C 3.4873 no . 2_776 H40A F12 3.5351 no . 1_665 H40A F16 3.0288 no . 1_565 H40A F18 3.1657 no . 1_565 H40A H36B 3.5123 no . 2_776 H40B F14 2.6678 no . 2_666 H40B C40 3.4169 no . 2_776 H40B H36B 2.9857 no . 2_776 H40B H39B 2.9807 no . 2_776 H40B H40B 3.0482 no . 2_776 H40B H40C 3.1487 no . 2_776 H40C F12 2.5572 no . 1_665 H40C F14 3.5098 no . 1_665 H40C F16 3.2378 no . 1_565 H40C F25 3.2772 no . 1_665 H40C C36 3.1521 no . 2_776 H40C H35B 3.2787 no . 2_776 H40C H36B 2.4990 no . 2_776 H40C H36C 3.0660 no . 2_776 H40C H39B 3.4873 no . 2_776 H40C H40B 3.1487 no . 2_776 H42 H15B 3.4336 no . 1_545 H44 F5 3.3315 no . 2_557 H44 F8 2.5302 no . 2_557 H44 C3 3.4045 no . 1_545 H44 H3 2.5409 no . 1_545 H44 H50 3.3018 no . 2_557 H46 H14A 2.9649 no . 1_445 H46 H14B 3.5900 no . 1_445 H50 F6 2.8986 no . 2_557 H50 H44 3.3018 no . 2_557 H52 F18 3.1657 no . 1_455 H52 C23 3.4744 no . 1_455 H52 H14C 3.3001 no . 1_445 H52 H20 3.0131 no . 1_455 H52 H23A 3.4182 no . 1_455 H52 H23B 2.7568 no . 1_455 H52 H28 3.5384 no . 1_455 H54 C32 3.1951 no . 2_666 H54 H32B 2.7238 no . 2_666 H54 H32C 2.8156 no . 2_666 H58 H15B 3.5498 no . 1_545 H58 H39A 3.3589 no . 1_445 H60 F13 2.4972 no . 2_656 H60 H15A 3.3741 no . 1_545 H60 H22A 3.4694 no . 2_666 H62 H23A 2.8378 no . . H62 H32C 3.4297 no . 2_666 H66 C32 3.2058 no . 2_666 H66 H28 3.4236 no . 1_455 H66 H32A 3.3158 no . 2_666 H66 H32B 2.9512 no . 2_666 H66 H32C 2.8323 no . 2_666 H68 C17 3.5256 no . . H68 C18 3.5022 no . . H68 H38A 3.3556 no . 1_455 H70 F6 2.9839 no . 2_557 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '6b-rev.cif' data__Dmp(Dep)GeSPu(PEt3) _database_code_depnum_ccdc_archive 'CCDC 789928' #TrackingRef '6b-rev.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C40 H53 Ge P Ru S ' _chemical_formula_moiety 'C40 H53 Ge P Ru S ' _chemical_formula_weight 770.55 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 16.292(2) _cell_length_b 9.2011(14) _cell_length_c 24.751(4) _cell_angle_alpha 90.0000 _cell_angle_beta 91.198(2) _cell_angle_gamma 90.0000 _cell_volume 3709.4(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8110 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.380 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600.00 _exptl_absorpt_coefficient_mu 1.343 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.818 _exptl_absorpt_correction_T_max 0.987 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 29413 _diffrn_reflns_av_R_equivalents 0.077 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8474 _reflns_number_gt 5437 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0568 _refine_ls_wR_factor_ref 0.1583 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8474 _refine_ls_number_parameters 450 _refine_ls_goodness_of_fit_ref 0.954 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0006Fo^2^ + 1.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.47 _refine_diff_density_min -1.32 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ge Ge 0.155 1.800 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.17688(2) 0.20199(5) -0.00198(2) 0.03311(11) Uani 1.00 1 d . . . Ge(1) Ge 0.22601(3) 0.14738(5) 0.08852(2) 0.02602(13) Uani 1.00 1 d . . . S(1) S 0.14604(8) -0.01763(15) 0.05170(5) 0.0360(3) Uani 1.00 1 d . . . P(1) P 0.27305(9) 0.06289(19) -0.04447(5) 0.0429(4) Uani 1.00 1 d . . . C(1) C 0.1667(3) 0.2957(5) 0.1313(2) 0.0326(12) Uani 1.00 1 d . . . C(2) C 0.1250(3) 0.4008(6) 0.1000(2) 0.0448(15) Uani 1.00 1 d . . . C(3) C 0.0860(5) 0.5178(8) 0.1248(2) 0.074(2) Uani 1.00 1 d . . . C(4) C 0.0861(5) 0.5281(8) 0.1809(3) 0.077(2) Uani 1.00 1 d . . . C(5) C 0.1239(4) 0.4235(7) 0.2122(2) 0.0577(19) Uani 1.00 1 d . . . C(6) C 0.1649(3) 0.3078(6) 0.1880(2) 0.0382(14) Uani 1.00 1 d . . . C(7) C 0.1189(3) 0.3832(6) 0.0396(2) 0.0433(15) Uani 1.00 1 d . . . C(8) C 0.1796(3) 0.4415(7) 0.0044(2) 0.0474(16) Uani 1.00 1 d . . . C(9) C 0.1757(3) 0.4071(7) -0.0501(2) 0.0509(17) Uani 1.00 1 d . . . C(10) C 0.1124(3) 0.3189(7) -0.0737(2) 0.0498(17) Uani 1.00 1 d . . . C(11) C 0.0530(3) 0.2634(7) -0.0393(2) 0.0430(15) Uani 1.00 1 d . . . C(12) C 0.0548(3) 0.2956(7) 0.0168(2) 0.0448(15) Uani 1.00 1 d . . . C(13) C 0.2409(4) 0.5536(7) 0.0257(3) 0.069(2) Uani 1.00 1 d . . . C(14) C 0.1064(4) 0.2957(9) -0.1344(2) 0.070(2) Uani 1.00 1 d . . . C(15) C -0.0112(3) 0.2354(8) 0.0517(2) 0.0536(18) Uani 1.00 1 d . . . C(16) C 0.2016(3) 0.1940(6) 0.22388(19) 0.0353(13) Uani 1.00 1 d . . . C(17) C 0.1605(3) 0.0630(7) 0.2321(2) 0.0458(16) Uani 1.00 1 d . . . C(18) C 0.1963(4) -0.0412(7) 0.2654(2) 0.058(2) Uani 1.00 1 d . . . C(19) C 0.2722(4) -0.0199(7) 0.2904(2) 0.0563(19) Uani 1.00 1 d . . . C(20) C 0.3098(3) 0.1101(6) 0.2834(2) 0.0451(16) Uani 1.00 1 d . . . C(21) C 0.2770(3) 0.2183(5) 0.25133(19) 0.0357(13) Uani 1.00 1 d . . . C(22) C 0.0778(4) 0.0341(9) 0.2048(2) 0.066(2) Uani 1.00 1 d . . . C(23) C 0.3114(7) -0.1378(9) 0.3251(3) 0.104(3) Uani 1.00 1 d . . . C(24) C 0.3216(3) 0.3601(6) 0.2459(2) 0.0475(16) Uani 1.00 1 d . . . C(25) C 0.3304(2) 0.0929(5) 0.12507(18) 0.0289(12) Uani 1.00 1 d . . . C(26) C 0.3448(3) -0.0444(5) 0.1491(2) 0.0357(13) Uani 1.00 1 d . . . C(27) C 0.4204(4) -0.0682(7) 0.1755(2) 0.0539(18) Uani 1.00 1 d . . . C(28) C 0.4794(4) 0.0390(8) 0.1787(2) 0.0562(19) Uani 1.00 1 d . . . C(29) C 0.4663(3) 0.1708(7) 0.1541(2) 0.0480(17) Uani 1.00 1 d . . . C(30) C 0.3929(3) 0.1990(6) 0.1263(2) 0.0367(13) Uani 1.00 1 d . . . C(31) C 0.2820(4) -0.1647(6) 0.1450(2) 0.0509(18) Uani 1.00 1 d . . . C(32) C 0.3010(6) -0.3024(7) 0.1754(3) 0.083(2) Uani 1.00 1 d . . . C(33) C 0.3791(3) 0.3432(6) 0.0988(2) 0.0465(16) Uani 1.00 1 d . . . C(34) C 0.4522(4) 0.4469(8) 0.0968(3) 0.079(2) Uani 1.00 1 d . . . C(35) C 0.3525(3) -0.0262(7) -0.0020(2) 0.0476(16) Uani 1.00 1 d . . . C(36) C 0.4147(4) -0.1243(9) -0.0301(2) 0.074(2) Uani 1.00 1 d . . . C(37) C 0.3328(4) 0.1524(9) -0.0972(2) 0.067(2) Uani 1.00 1 d . . . C(38) C 0.3907(4) 0.2672(12) -0.0753(3) 0.093(3) Uani 1.00 1 d . . . C(39) C 0.2307(4) -0.0960(8) -0.0805(2) 0.063(2) Uani 1.00 1 d . . . C(40) C 0.1660(4) -0.0646(10) -0.1237(2) 0.074(2) Uani 1.00 1 d . . . H(1) H 0.0604 0.5930 0.1027 0.088 Uiso 1.00 1 c R . . H(2) H 0.0581 0.6084 0.1980 0.092 Uiso 1.00 1 c R . . H(3) H 0.1227 0.4301 0.2513 0.069 Uiso 1.00 1 c R . . H(4) H 0.2180 0.4451 -0.0732 0.061 Uiso 1.00 1 c R . . H(5) H 0.0098 0.2018 -0.0540 0.052 Uiso 1.00 1 c R . . H(6) H 0.2164 0.6497 0.0243 0.082 Uiso 1.00 1 c R . . H(7) H 0.2559 0.5302 0.0629 0.082 Uiso 1.00 1 c R . . H(8) H 0.2895 0.5520 0.0038 0.082 Uiso 1.00 1 c R . . H(9) H 0.1553 0.2459 -0.1463 0.084 Uiso 1.00 1 c R . . H(10) H 0.0585 0.2367 -0.1426 0.084 Uiso 1.00 1 c R . . H(11) H 0.1014 0.3883 -0.1529 0.084 Uiso 1.00 1 c R . . H(12) H -0.0343 0.1487 0.0351 0.064 Uiso 1.00 1 c R . . H(13) H -0.0540 0.3076 0.0557 0.064 Uiso 1.00 1 c R . . H(14) H 0.0122 0.2112 0.0869 0.064 Uiso 1.00 1 c R . . H(15) H 0.1670 -0.1308 0.2723 0.070 Uiso 1.00 1 c R . . H(16) H 0.3623 0.1268 0.3017 0.054 Uiso 1.00 1 c R . . H(17) H 0.0841 0.0274 0.1660 0.079 Uiso 1.00 1 c R . . H(18) H 0.0409 0.1136 0.2129 0.079 Uiso 1.00 1 c R . . H(19) H 0.0551 -0.0561 0.2182 0.079 Uiso 1.00 1 c R . . H(20) H 0.2690 -0.1986 0.3402 0.124 Uiso 1.00 1 c R . . H(21) H 0.3437 -0.0940 0.3542 0.124 Uiso 1.00 1 c R . . H(22) H 0.3468 -0.1966 0.3029 0.124 Uiso 1.00 1 c R . . H(23) H 0.3772 0.3506 0.2603 0.057 Uiso 1.00 1 c R . . H(24) H 0.3234 0.3868 0.2080 0.057 Uiso 1.00 1 c R . . H(25) H 0.2929 0.4348 0.2657 0.057 Uiso 1.00 1 c R . . H(26) H 0.4309 -0.1617 0.1924 0.065 Uiso 1.00 1 c R . . H(27) H 0.5309 0.0203 0.1978 0.067 Uiso 1.00 1 c R . . H(28) H 0.5080 0.2458 0.1565 0.058 Uiso 1.00 1 c R . . H(29) H 0.2302 -0.1276 0.1577 0.061 Uiso 1.00 1 c R . . H(30) H 0.2763 -0.1903 0.1071 0.061 Uiso 1.00 1 c R . . H(31) H 0.2506 -0.3495 0.1861 0.099 Uiso 1.00 1 c R . . H(32) H 0.3319 -0.3679 0.1528 0.099 Uiso 1.00 1 c R . . H(33) H 0.3335 -0.2777 0.2073 0.099 Uiso 1.00 1 c R . . H(34) H 0.3355 0.3927 0.1175 0.056 Uiso 1.00 1 c R . . H(35) H 0.3615 0.3239 0.0618 0.056 Uiso 1.00 1 c R . . H(36) H 0.5024 0.3903 0.0961 0.094 Uiso 1.00 1 c R . . H(37) H 0.4482 0.5070 0.0647 0.094 Uiso 1.00 1 c R . . H(38) H 0.4527 0.5082 0.1286 0.094 Uiso 1.00 1 c R . . H(39) H 0.3246 -0.0863 0.0241 0.057 Uiso 1.00 1 c R . . H(40) H 0.3830 0.0497 0.0168 0.057 Uiso 1.00 1 c R . . H(41) H 0.4666 -0.1229 -0.0101 0.089 Uiso 1.00 1 c R . . H(42) H 0.4228 -0.0880 -0.0664 0.089 Uiso 1.00 1 c R . . H(43) H 0.3941 -0.2232 -0.0320 0.089 Uiso 1.00 1 c R . . H(44) H 0.2947 0.1989 -0.1224 0.081 Uiso 1.00 1 c R . . H(45) H 0.3645 0.0800 -0.1162 0.081 Uiso 1.00 1 c R . . H(46) H 0.3628 0.3602 -0.0740 0.111 Uiso 1.00 1 c R . . H(47) H 0.4083 0.2392 -0.0391 0.111 Uiso 1.00 1 c R . . H(48) H 0.4383 0.2753 -0.0981 0.111 Uiso 1.00 1 c R . . H(49) H 0.2758 -0.1459 -0.0977 0.075 Uiso 1.00 1 c R . . H(50) H 0.2063 -0.1597 -0.0541 0.075 Uiso 1.00 1 c R . . H(51) H 0.1121 -0.0654 -0.1077 0.089 Uiso 1.00 1 c R . . H(52) H 0.1680 -0.1374 -0.1519 0.089 Uiso 1.00 1 c R . . H(53) H 0.1765 0.0305 -0.1389 0.089 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0269(2) 0.0483(2) 0.0240(2) 0.00634(18) -0.00198(15) 0.00841(18) Ge(1) 0.0266(2) 0.0277(2) 0.0237(2) 0.0037(2) -0.00248(19) 0.0023(2) S(1) 0.0378(7) 0.0420(7) 0.0280(6) -0.0052(5) -0.0054(5) -0.0005(5) P(1) 0.0305(7) 0.0741(10) 0.0240(6) 0.0108(7) -0.0008(5) 0.0010(6) C(1) 0.028(2) 0.038(2) 0.031(2) 0.009(2) -0.0055(19) -0.001(2) C(2) 0.049(3) 0.049(3) 0.036(2) 0.020(2) -0.010(2) -0.004(2) C(3) 0.089(5) 0.076(5) 0.054(3) 0.059(4) -0.020(3) -0.008(3) C(4) 0.088(5) 0.083(5) 0.059(4) 0.058(4) -0.024(3) -0.021(3) C(5) 0.055(3) 0.079(4) 0.039(3) 0.034(3) -0.009(2) -0.018(3) C(6) 0.030(2) 0.048(3) 0.036(2) 0.012(2) -0.002(2) -0.007(2) C(7) 0.047(3) 0.044(3) 0.039(2) 0.028(2) -0.007(2) 0.008(2) C(8) 0.042(3) 0.060(3) 0.040(3) 0.009(2) -0.009(2) 0.014(2) C(9) 0.047(3) 0.061(3) 0.046(3) 0.010(2) 0.006(2) 0.031(3) C(10) 0.036(3) 0.082(4) 0.031(2) 0.018(2) -0.007(2) 0.022(2) C(11) 0.026(2) 0.072(4) 0.031(2) 0.013(2) -0.006(2) 0.011(2) C(12) 0.032(2) 0.070(4) 0.032(2) 0.024(2) -0.006(2) 0.003(2) C(13) 0.082(5) 0.043(3) 0.081(5) -0.003(3) -0.022(4) 0.023(3) C(14) 0.046(3) 0.131(7) 0.032(3) 0.023(4) -0.007(2) 0.026(3) C(15) 0.033(3) 0.096(5) 0.032(2) 0.018(3) -0.002(2) 0.001(3) C(16) 0.037(2) 0.048(3) 0.021(2) 0.006(2) -0.0007(19) -0.006(2) C(17) 0.046(3) 0.062(3) 0.030(2) -0.004(2) 0.003(2) -0.000(2) C(18) 0.074(4) 0.060(4) 0.040(3) -0.022(3) -0.001(3) 0.011(2) C(19) 0.076(4) 0.054(3) 0.038(3) 0.000(3) -0.009(3) 0.015(2) C(20) 0.049(3) 0.055(3) 0.030(2) 0.007(2) -0.013(2) 0.002(2) C(21) 0.041(2) 0.041(3) 0.025(2) 0.004(2) -0.001(2) -0.007(2) C(22) 0.052(3) 0.099(5) 0.046(3) -0.028(3) 0.003(3) 0.004(3) C(23) 0.145(9) 0.074(5) 0.090(6) -0.006(5) -0.048(6) 0.046(5) C(24) 0.048(3) 0.049(3) 0.045(3) -0.001(2) -0.011(2) -0.001(2) C(25) 0.031(2) 0.033(2) 0.023(2) 0.007(2) -0.0036(18) 0.0018(19) C(26) 0.042(2) 0.037(2) 0.027(2) 0.018(2) -0.005(2) -0.003(2) C(27) 0.065(4) 0.051(3) 0.046(3) 0.029(3) -0.011(3) 0.007(2) C(28) 0.042(3) 0.075(4) 0.051(3) 0.020(3) -0.015(2) -0.003(3) C(29) 0.031(2) 0.063(4) 0.050(3) 0.002(2) -0.002(2) -0.004(3) C(30) 0.031(2) 0.043(3) 0.036(2) 0.005(2) -0.001(2) -0.001(2) C(31) 0.064(4) 0.033(3) 0.055(3) 0.002(2) -0.008(3) 0.007(2) C(32) 0.122(7) 0.038(3) 0.088(5) -0.001(4) -0.029(5) 0.019(3) C(33) 0.043(3) 0.043(3) 0.053(3) -0.009(2) 0.000(2) 0.003(2) C(34) 0.062(4) 0.057(4) 0.117(7) -0.022(3) -0.002(4) 0.011(4) C(35) 0.035(2) 0.075(4) 0.032(2) 0.017(2) -0.002(2) -0.001(2) C(36) 0.060(4) 0.103(6) 0.058(4) 0.038(4) -0.009(3) -0.017(4) C(37) 0.045(3) 0.116(6) 0.040(3) 0.010(3) 0.003(2) 0.024(3) C(38) 0.053(4) 0.160(9) 0.065(4) -0.019(5) -0.010(3) 0.046(5) C(39) 0.051(3) 0.090(5) 0.048(3) 0.017(3) -0.010(2) -0.027(3) C(40) 0.058(4) 0.125(7) 0.039(3) -0.004(4) -0.008(3) -0.006(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ge(1) 2.4157(6) yes . . Ru(1) S(1) 2.4757(14) yes . . Ru(1) P(1) 2.2952(15) yes . . Ru(1) C(7) 2.185(5) yes . . Ru(1) C(8) 2.210(6) yes . . Ru(1) C(9) 2.231(6) yes . . Ru(1) C(10) 2.309(5) yes . . Ru(1) C(11) 2.273(5) yes . . Ru(1) C(12) 2.226(5) yes . . Ge(1) S(1) 2.1871(14) yes . . Ge(1) C(1) 1.990(5) yes . . Ge(1) C(25) 1.974(4) yes . . P(1) C(35) 1.844(6) yes . . P(1) C(37) 1.840(7) yes . . P(1) C(39) 1.840(7) yes . . C(1) C(2) 1.405(7) yes . . C(1) C(6) 1.410(7) yes . . C(2) C(3) 1.398(9) yes . . C(2) C(7) 1.503(7) yes . . C(3) C(4) 1.393(10) yes . . C(4) C(5) 1.373(10) yes . . C(5) C(6) 1.398(8) yes . . C(6) C(16) 1.489(7) yes . . C(7) C(8) 1.435(8) yes . . C(7) C(12) 1.427(8) yes . . C(8) C(9) 1.386(8) yes . . C(8) C(13) 1.522(9) yes . . C(9) C(10) 1.427(8) yes . . C(10) C(11) 1.399(8) yes . . C(10) C(14) 1.518(8) yes . . C(11) C(12) 1.419(7) yes . . C(12) C(15) 1.498(8) yes . . C(16) C(17) 1.396(8) yes . . C(16) C(21) 1.409(7) yes . . C(17) C(18) 1.386(9) yes . . C(17) C(22) 1.518(9) yes . . C(18) C(19) 1.384(10) yes . . C(19) C(20) 1.357(9) yes . . C(19) C(23) 1.518(11) yes . . C(20) C(21) 1.375(7) yes . . C(21) C(24) 1.502(8) yes . . C(25) C(26) 1.414(7) yes . . C(25) C(30) 1.411(7) yes . . C(26) C(27) 1.401(8) yes . . C(26) C(31) 1.509(8) yes . . C(27) C(28) 1.378(9) yes . . C(28) C(29) 1.371(9) yes . . C(29) C(30) 1.390(7) yes . . C(30) C(33) 1.506(7) yes . . C(31) C(32) 1.502(9) yes . . C(33) C(34) 1.527(9) yes . . C(35) C(36) 1.535(10) yes . . C(37) C(38) 1.510(12) yes . . C(39) C(40) 1.513(9) yes . . C(3) H(1) 0.970 no . . C(4) H(2) 0.970 no . . C(5) H(3) 0.970 no . . C(9) H(4) 0.970 no . . C(11) H(5) 0.970 no . . C(13) H(6) 0.970 no . . C(13) H(7) 0.970 no . . C(13) H(8) 0.970 no . . C(14) H(9) 0.970 no . . C(14) H(10) 0.970 no . . C(14) H(11) 0.970 no . . C(15) H(12) 0.970 no . . C(15) H(13) 0.970 no . . C(15) H(14) 0.970 no . . C(18) H(15) 0.970 no . . C(20) H(16) 0.970 no . . C(22) H(17) 0.970 no . . C(22) H(18) 0.970 no . . C(22) H(19) 0.970 no . . C(23) H(20) 0.970 no . . C(23) H(21) 0.970 no . . C(23) H(22) 0.970 no . . C(24) H(23) 0.970 no . . C(24) H(24) 0.970 no . . C(24) H(25) 0.970 no . . C(27) H(26) 0.970 no . . C(28) H(27) 0.970 no . . C(29) H(28) 0.970 no . . C(31) H(29) 0.970 no . . C(31) H(30) 0.970 no . . C(32) H(31) 0.970 no . . C(32) H(32) 0.970 no . . C(32) H(33) 0.970 no . . C(33) H(34) 0.970 no . . C(33) H(35) 0.970 no . . C(34) H(36) 0.970 no . . C(34) H(37) 0.970 no . . C(34) H(38) 0.970 no . . C(35) H(39) 0.970 no . . C(35) H(40) 0.970 no . . C(36) H(41) 0.970 no . . C(36) H(42) 0.970 no . . C(36) H(43) 0.970 no . . C(37) H(44) 0.970 no . . C(37) H(45) 0.970 no . . C(38) H(46) 0.970 no . . C(38) H(47) 0.970 no . . C(38) H(48) 0.970 no . . C(39) H(49) 0.970 no . . C(39) H(50) 0.970 no . . C(40) H(51) 0.970 no . . C(40) H(52) 0.970 no . . C(40) H(53) 0.970 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ge(1) Ru(1) S(1) 53.10(3) yes . . . Ge(1) Ru(1) P(1) 95.32(3) yes . . . Ge(1) Ru(1) C(7) 81.93(14) yes . . . Ge(1) Ru(1) C(8) 97.76(14) yes . . . Ge(1) Ru(1) C(9) 132.06(16) yes . . . Ge(1) Ru(1) C(10) 161.11(15) yes . . . Ge(1) Ru(1) C(11) 134.62(13) yes . . . Ge(1) Ru(1) C(12) 99.60(13) yes . . . S(1) Ru(1) P(1) 86.50(5) yes . . . S(1) Ru(1) C(7) 105.98(15) yes . . . S(1) Ru(1) C(8) 141.21(15) yes . . . S(1) Ru(1) C(9) 167.73(16) yes . . . S(1) Ru(1) C(10) 134.33(16) yes . . . S(1) Ru(1) C(11) 103.45(15) yes . . . S(1) Ru(1) C(12) 90.65(15) yes . . . P(1) Ru(1) C(7) 161.35(15) yes . . . P(1) Ru(1) C(8) 125.18(15) yes . . . P(1) Ru(1) C(9) 103.02(16) yes . . . P(1) Ru(1) C(10) 102.20(15) yes . . . P(1) Ru(1) C(11) 124.16(14) yes . . . P(1) Ru(1) C(12) 158.95(15) yes . . . C(7) Ru(1) C(8) 38.1(2) yes . . . C(7) Ru(1) C(9) 66.9(2) yes . . . C(7) Ru(1) C(10) 79.2(2) yes . . . C(7) Ru(1) C(11) 67.2(2) yes . . . C(7) Ru(1) C(12) 37.7(2) yes . . . C(8) Ru(1) C(9) 36.4(2) yes . . . C(8) Ru(1) C(10) 66.3(2) yes . . . C(8) Ru(1) C(11) 78.3(2) yes . . . C(8) Ru(1) C(12) 67.4(2) yes . . . C(9) Ru(1) C(10) 36.6(2) yes . . . C(9) Ru(1) C(11) 64.9(2) yes . . . C(9) Ru(1) C(12) 77.7(2) yes . . . C(10) Ru(1) C(11) 35.6(2) yes . . . C(10) Ru(1) C(12) 65.6(2) yes . . . C(11) Ru(1) C(12) 36.77(19) yes . . . Ru(1) Ge(1) S(1) 64.85(3) yes . . . Ru(1) Ge(1) C(1) 101.24(14) yes . . . Ru(1) Ge(1) C(25) 138.01(13) yes . . . S(1) Ge(1) C(1) 113.94(14) yes . . . S(1) Ge(1) C(25) 120.97(14) yes . . . C(1) Ge(1) C(25) 110.74(19) yes . . . Ru(1) S(1) Ge(1) 62.04(3) yes . . . Ru(1) P(1) C(35) 117.69(19) yes . . . Ru(1) P(1) C(37) 116.9(2) yes . . . Ru(1) P(1) C(39) 114.4(2) yes . . . C(35) P(1) C(37) 103.2(2) yes . . . C(35) P(1) C(39) 100.1(3) yes . . . C(37) P(1) C(39) 102.1(3) yes . . . Ge(1) C(1) C(2) 114.4(3) yes . . . Ge(1) C(1) C(6) 127.2(3) yes . . . C(2) C(1) C(6) 118.4(4) yes . . . C(1) C(2) C(3) 120.5(5) yes . . . C(1) C(2) C(7) 119.6(5) yes . . . C(3) C(2) C(7) 119.8(5) yes . . . C(2) C(3) C(4) 119.9(6) yes . . . C(3) C(4) C(5) 120.4(7) yes . . . C(4) C(5) C(6) 120.3(5) yes . . . C(1) C(6) C(5) 120.4(5) yes . . . C(1) C(6) C(16) 121.5(4) yes . . . C(5) C(6) C(16) 118.0(4) yes . . . Ru(1) C(7) C(2) 122.0(3) yes . . . Ru(1) C(7) C(8) 71.9(3) yes . . . Ru(1) C(7) C(12) 72.7(3) yes . . . C(2) C(7) C(8) 122.1(5) yes . . . C(2) C(7) C(12) 119.1(4) yes . . . C(8) C(7) C(12) 118.6(4) yes . . . Ru(1) C(8) C(7) 70.0(3) yes . . . Ru(1) C(8) C(9) 72.7(3) yes . . . Ru(1) C(8) C(13) 135.5(4) yes . . . C(7) C(8) C(9) 119.2(5) yes . . . C(7) C(8) C(13) 119.8(5) yes . . . C(9) C(8) C(13) 120.6(5) yes . . . Ru(1) C(9) C(8) 71.0(3) yes . . . Ru(1) C(9) C(10) 74.7(3) yes . . . C(8) C(9) C(10) 123.1(5) yes . . . Ru(1) C(10) C(9) 68.7(3) yes . . . Ru(1) C(10) C(11) 70.8(3) yes . . . Ru(1) C(10) C(14) 135.5(4) yes . . . C(9) C(10) C(11) 117.5(5) yes . . . C(9) C(10) C(14) 121.1(5) yes . . . C(11) C(10) C(14) 121.3(5) yes . . . Ru(1) C(11) C(10) 73.6(3) yes . . . Ru(1) C(11) C(12) 69.8(3) yes . . . C(10) C(11) C(12) 121.3(5) yes . . . Ru(1) C(12) C(7) 69.6(3) yes . . . Ru(1) C(12) C(11) 73.4(3) yes . . . Ru(1) C(12) C(15) 129.2(4) yes . . . C(7) C(12) C(11) 120.3(5) yes . . . C(7) C(12) C(15) 120.6(4) yes . . . C(11) C(12) C(15) 119.1(5) yes . . . C(6) C(16) C(17) 120.4(4) yes . . . C(6) C(16) C(21) 120.7(4) yes . . . C(17) C(16) C(21) 118.9(4) yes . . . C(16) C(17) C(18) 119.1(5) yes . . . C(16) C(17) C(22) 120.7(5) yes . . . C(18) C(17) C(22) 120.2(6) yes . . . C(17) C(18) C(19) 121.9(6) yes . . . C(18) C(19) C(20) 118.0(6) yes . . . C(18) C(19) C(23) 120.9(6) yes . . . C(20) C(19) C(23) 121.0(6) yes . . . C(19) C(20) C(21) 122.7(5) yes . . . C(16) C(21) C(20) 119.3(5) yes . . . C(16) C(21) C(24) 120.9(4) yes . . . C(20) C(21) C(24) 119.8(5) yes . . . Ge(1) C(25) C(26) 123.6(3) yes . . . Ge(1) C(25) C(30) 116.7(3) yes . . . C(26) C(25) C(30) 119.7(4) yes . . . C(25) C(26) C(27) 118.2(4) yes . . . C(25) C(26) C(31) 121.4(4) yes . . . C(27) C(26) C(31) 120.3(5) yes . . . C(26) C(27) C(28) 121.3(5) yes . . . C(27) C(28) C(29) 120.4(5) yes . . . C(28) C(29) C(30) 120.6(5) yes . . . C(25) C(30) C(29) 119.6(5) yes . . . C(25) C(30) C(33) 119.9(4) yes . . . C(29) C(30) C(33) 120.5(5) yes . . . C(26) C(31) C(32) 117.0(6) yes . . . C(30) C(33) C(34) 117.1(5) yes . . . P(1) C(35) C(36) 117.7(4) yes . . . P(1) C(37) C(38) 113.2(4) yes . . . P(1) C(39) C(40) 116.1(5) yes . . . C(2) C(3) H(1) 119.8 no . . . C(4) C(3) H(1) 120.2 no . . . C(3) C(4) H(2) 119.8 no . . . C(5) C(4) H(2) 119.8 no . . . C(4) C(5) H(3) 120.0 no . . . C(6) C(5) H(3) 119.6 no . . . Ru(1) C(9) H(4) 128.4 no . . . C(8) C(9) H(4) 118.2 no . . . C(10) C(9) H(4) 118.7 no . . . Ru(1) C(11) H(5) 129.7 no . . . C(10) C(11) H(5) 119.4 no . . . C(12) C(11) H(5) 119.3 no . . . C(8) C(13) H(6) 109.8 no . . . C(8) C(13) H(7) 109.2 no . . . C(8) C(13) H(8) 109.4 no . . . H(6) C(13) H(7) 109.5 no . . . H(6) C(13) H(8) 109.5 no . . . H(7) C(13) H(8) 109.5 no . . . C(10) C(14) H(9) 109.3 no . . . C(10) C(14) H(10) 108.8 no . . . C(10) C(14) H(11) 110.3 no . . . H(9) C(14) H(10) 109.5 no . . . H(9) C(14) H(11) 109.5 no . . . H(10) C(14) H(11) 109.5 no . . . C(12) C(15) H(12) 109.7 no . . . C(12) C(15) H(13) 109.4 no . . . C(12) C(15) H(14) 109.3 no . . . H(12) C(15) H(13) 109.5 no . . . H(12) C(15) H(14) 109.5 no . . . H(13) C(15) H(14) 109.5 no . . . C(17) C(18) H(15) 119.3 no . . . C(19) C(18) H(15) 118.7 no . . . C(19) C(20) H(16) 118.5 no . . . C(21) C(20) H(16) 118.8 no . . . C(17) C(22) H(17) 109.9 no . . . C(17) C(22) H(18) 108.8 no . . . C(17) C(22) H(19) 109.7 no . . . H(17) C(22) H(18) 109.5 no . . . H(17) C(22) H(19) 109.5 no . . . H(18) C(22) H(19) 109.5 no . . . C(19) C(23) H(20) 109.6 no . . . C(19) C(23) H(21) 109.8 no . . . C(19) C(23) H(22) 109.0 no . . . H(20) C(23) H(21) 109.5 no . . . H(20) C(23) H(22) 109.5 no . . . H(21) C(23) H(22) 109.5 no . . . C(21) C(24) H(23) 109.8 no . . . C(21) C(24) H(24) 109.3 no . . . C(21) C(24) H(25) 109.3 no . . . H(23) C(24) H(24) 109.5 no . . . H(23) C(24) H(25) 109.5 no . . . H(24) C(24) H(25) 109.5 no . . . C(26) C(27) H(26) 119.0 no . . . C(28) C(27) H(26) 119.6 no . . . C(27) C(28) H(27) 119.7 no . . . C(29) C(28) H(27) 119.9 no . . . C(28) C(29) H(28) 120.0 no . . . C(30) C(29) H(28) 119.4 no . . . C(26) C(31) H(29) 108.2 no . . . C(26) C(31) H(30) 107.2 no . . . C(32) C(31) H(29) 107.8 no . . . C(32) C(31) H(30) 107.1 no . . . H(29) C(31) H(30) 109.5 no . . . C(31) C(32) H(31) 110.3 no . . . C(31) C(32) H(32) 109.8 no . . . C(31) C(32) H(33) 108.3 no . . . H(31) C(32) H(32) 109.5 no . . . H(31) C(32) H(33) 109.5 no . . . H(32) C(32) H(33) 109.5 no . . . C(30) C(33) H(34) 107.5 no . . . C(30) C(33) H(35) 107.7 no . . . C(34) C(33) H(34) 107.5 no . . . C(34) C(33) H(35) 107.4 no . . . H(34) C(33) H(35) 109.5 no . . . C(33) C(34) H(36) 108.9 no . . . C(33) C(34) H(37) 110.1 no . . . C(33) C(34) H(38) 109.4 no . . . H(36) C(34) H(37) 109.5 no . . . H(36) C(34) H(38) 109.5 no . . . H(37) C(34) H(38) 109.5 no . . . P(1) C(35) H(39) 107.4 no . . . P(1) C(35) H(40) 107.4 no . . . C(36) C(35) H(39) 106.9 no . . . C(36) C(35) H(40) 107.8 no . . . H(39) C(35) H(40) 109.5 no . . . C(35) C(36) H(41) 109.7 no . . . C(35) C(36) H(42) 108.7 no . . . C(35) C(36) H(43) 110.0 no . . . H(41) C(36) H(42) 109.5 no . . . H(41) C(36) H(43) 109.5 no . . . H(42) C(36) H(43) 109.5 no . . . P(1) C(37) H(44) 108.2 no . . . P(1) C(37) H(45) 109.3 no . . . C(38) C(37) H(44) 108.0 no . . . C(38) C(37) H(45) 108.6 no . . . H(44) C(37) H(45) 109.5 no . . . C(37) C(38) H(46) 109.8 no . . . C(37) C(38) H(47) 108.4 no . . . C(37) C(38) H(48) 110.2 no . . . H(46) C(38) H(47) 109.5 no . . . H(46) C(38) H(48) 109.5 no . . . H(47) C(38) H(48) 109.5 no . . . P(1) C(39) H(49) 108.0 no . . . P(1) C(39) H(50) 107.9 no . . . C(40) C(39) H(49) 107.7 no . . . C(40) C(39) H(50) 107.6 no . . . H(49) C(39) H(50) 109.5 no . . . C(39) C(40) H(51) 109.6 no . . . C(39) C(40) H(52) 110.1 no . . . C(39) C(40) H(53) 108.7 no . . . H(51) C(40) H(52) 109.5 no . . . H(51) C(40) H(53) 109.5 no . . . H(52) C(40) H(53) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Ru(1) Ge(1) C(1) -111.33(15) ? . . . . S(1) Ru(1) Ge(1) C(25) 109.2(2) ? . . . . Ge(1) Ru(1) P(1) C(35) -3.7(2) ? . . . . Ge(1) Ru(1) P(1) C(37) -127.4(2) ? . . . . Ge(1) Ru(1) P(1) C(39) 113.4(2) ? . . . . P(1) Ru(1) Ge(1) S(1) -81.57(5) ? . . . . P(1) Ru(1) Ge(1) C(1) 167.11(15) ? . . . . P(1) Ru(1) Ge(1) C(25) 27.6(2) ? . . . . Ge(1) Ru(1) C(7) C(2) -3.3(4) ? . . . . Ge(1) Ru(1) C(7) C(8) 113.7(3) ? . . . . Ge(1) Ru(1) C(7) C(12) -117.3(3) ? . . . . C(7) Ru(1) Ge(1) S(1) 117.01(16) ? . . . . C(7) Ru(1) Ge(1) C(1) 5.7(2) ? . . . . C(7) Ru(1) Ge(1) C(25) -133.8(2) ? . . . . Ge(1) Ru(1) C(8) C(7) -66.2(3) ? . . . . Ge(1) Ru(1) C(8) C(9) 162.7(3) ? . . . . Ge(1) Ru(1) C(8) C(13) 46.4(6) ? . . . . C(8) Ru(1) Ge(1) S(1) 151.80(15) ? . . . . C(8) Ru(1) Ge(1) C(1) 40.5(2) ? . . . . C(8) Ru(1) Ge(1) C(25) -99.0(2) ? . . . . Ge(1) Ru(1) C(9) C(8) -23.4(4) ? . . . . Ge(1) Ru(1) C(9) C(10) -157.3(2) ? . . . . C(9) Ru(1) Ge(1) S(1) 165.6(2) ? . . . . C(9) Ru(1) Ge(1) C(1) 54.2(2) ? . . . . C(9) Ru(1) Ge(1) C(25) -85.3(3) ? . . . . Ge(1) Ru(1) C(10) C(9) 62.2(6) ? . . . . Ge(1) Ru(1) C(10) C(11) -69.1(6) ? . . . . Ge(1) Ru(1) C(10) C(14) 175.4(4) ? . . . . C(10) Ru(1) Ge(1) S(1) 120.3(4) ? . . . . C(10) Ru(1) Ge(1) C(1) 9.0(5) ? . . . . C(10) Ru(1) Ge(1) C(25) -130.5(5) ? . . . . Ge(1) Ru(1) C(11) C(10) 154.9(2) ? . . . . Ge(1) Ru(1) C(11) C(12) 21.7(4) ? . . . . C(11) Ru(1) Ge(1) S(1) 70.6(2) ? . . . . C(11) Ru(1) Ge(1) C(1) -40.7(2) ? . . . . C(11) Ru(1) Ge(1) C(25) 179.8(3) ? . . . . Ge(1) Ru(1) C(12) C(7) 63.2(3) ? . . . . Ge(1) Ru(1) C(12) C(11) -164.5(3) ? . . . . Ge(1) Ru(1) C(12) C(15) -50.3(5) ? . . . . C(12) Ru(1) Ge(1) S(1) 83.54(16) ? . . . . C(12) Ru(1) Ge(1) C(1) -27.8(2) ? . . . . C(12) Ru(1) Ge(1) C(25) -167.3(2) ? . . . . S(1) Ru(1) P(1) C(35) -56.1(2) ? . . . . S(1) Ru(1) P(1) C(37) -179.8(2) ? . . . . S(1) Ru(1) P(1) C(39) 61.0(2) ? . . . . P(1) Ru(1) S(1) Ge(1) 99.33(4) ? . . . . S(1) Ru(1) C(7) C(2) 44.5(4) ? . . . . S(1) Ru(1) C(7) C(8) 161.5(2) ? . . . . S(1) Ru(1) C(7) C(12) -69.5(3) ? . . . . C(7) Ru(1) S(1) Ge(1) -66.57(15) ? . . . . S(1) Ru(1) C(8) C(7) -29.1(4) ? . . . . S(1) Ru(1) C(8) C(9) -160.2(2) ? . . . . S(1) Ru(1) C(8) C(13) 83.5(6) ? . . . . C(8) Ru(1) S(1) Ge(1) -48.4(2) ? . . . . S(1) Ru(1) C(9) C(8) 86.7(8) ? . . . . S(1) Ru(1) C(9) C(10) -47.2(9) ? . . . . C(9) Ru(1) S(1) Ge(1) -119.3(7) ? . . . . S(1) Ru(1) C(10) C(9) 167.4(2) ? . . . . S(1) Ru(1) C(10) C(11) 36.1(4) ? . . . . S(1) Ru(1) C(10) C(14) -79.4(6) ? . . . . C(10) Ru(1) S(1) Ge(1) -157.0(2) ? . . . . S(1) Ru(1) C(11) C(10) -154.3(3) ? . . . . S(1) Ru(1) C(11) C(12) 72.5(3) ? . . . . C(11) Ru(1) S(1) Ge(1) -136.35(15) ? . . . . S(1) Ru(1) C(12) C(7) 115.8(3) ? . . . . S(1) Ru(1) C(12) C(11) -111.9(3) ? . . . . S(1) Ru(1) C(12) C(15) 2.4(4) ? . . . . C(12) Ru(1) S(1) Ge(1) -101.54(14) ? . . . . P(1) Ru(1) C(7) C(2) -86.0(6) ? . . . . P(1) Ru(1) C(7) C(8) 31.0(6) ? . . . . P(1) Ru(1) C(7) C(12) 160.0(3) ? . . . . C(7) Ru(1) P(1) C(35) 76.8(5) ? . . . . C(7) Ru(1) P(1) C(37) -46.9(5) ? . . . . C(7) Ru(1) P(1) C(39) -166.1(5) ? . . . . P(1) Ru(1) C(8) C(7) -168.4(2) ? . . . . P(1) Ru(1) C(8) C(9) 60.5(3) ? . . . . P(1) Ru(1) C(8) C(13) -55.7(6) ? . . . . C(8) Ru(1) P(1) C(35) 99.7(3) ? . . . . C(8) Ru(1) P(1) C(37) -24.0(3) ? . . . . C(8) Ru(1) P(1) C(39) -143.2(3) ? . . . . P(1) Ru(1) C(9) C(8) -133.1(3) ? . . . . P(1) Ru(1) C(9) C(10) 93.0(3) ? . . . . C(9) Ru(1) P(1) C(35) 131.7(2) ? . . . . C(9) Ru(1) P(1) C(37) 8.0(3) ? . . . . C(9) Ru(1) P(1) C(39) -111.2(3) ? . . . . P(1) Ru(1) C(10) C(9) -95.5(3) ? . . . . P(1) Ru(1) C(10) C(11) 133.3(3) ? . . . . P(1) Ru(1) C(10) C(14) 17.7(6) ? . . . . C(10) Ru(1) P(1) C(35) 169.2(2) ? . . . . C(10) Ru(1) P(1) C(37) 45.5(2) ? . . . . C(10) Ru(1) P(1) C(39) -73.7(3) ? . . . . P(1) Ru(1) C(11) C(10) -59.3(4) ? . . . . P(1) Ru(1) C(11) C(12) 167.5(2) ? . . . . C(11) Ru(1) P(1) C(35) -160.0(3) ? . . . . C(11) Ru(1) P(1) C(37) 76.3(3) ? . . . . C(11) Ru(1) P(1) C(39) -42.9(3) ? . . . . P(1) Ru(1) C(12) C(7) -162.3(3) ? . . . . P(1) Ru(1) C(12) C(11) -30.0(6) ? . . . . P(1) Ru(1) C(12) C(15) 84.3(6) ? . . . . C(12) Ru(1) P(1) C(35) -138.8(4) ? . . . . C(12) Ru(1) P(1) C(37) 97.5(5) ? . . . . C(12) Ru(1) P(1) C(39) -21.7(5) ? . . . . C(7) Ru(1) C(8) C(9) -131.1(5) ? . . . . C(7) Ru(1) C(8) C(13) 112.7(7) ? . . . . C(8) Ru(1) C(7) C(2) -117.0(6) ? . . . . C(8) Ru(1) C(7) C(12) 129.0(4) ? . . . . C(7) Ru(1) C(9) C(8) 30.4(3) ? . . . . C(7) Ru(1) C(9) C(10) -103.5(3) ? . . . . C(9) Ru(1) C(7) C(2) -146.1(5) ? . . . . C(9) Ru(1) C(7) C(8) -29.1(3) ? . . . . C(9) Ru(1) C(7) C(12) 99.9(3) ? . . . . C(7) Ru(1) C(10) C(9) 65.5(3) ? . . . . C(7) Ru(1) C(10) C(11) -65.7(3) ? . . . . C(7) Ru(1) C(10) C(14) 178.8(6) ? . . . . C(10) Ru(1) C(7) C(2) 177.8(4) ? . . . . C(10) Ru(1) C(7) C(8) -65.2(3) ? . . . . C(10) Ru(1) C(7) C(12) 63.8(3) ? . . . . C(7) Ru(1) C(11) C(10) 103.8(4) ? . . . . C(7) Ru(1) C(11) C(12) -29.4(3) ? . . . . C(11) Ru(1) C(7) C(2) 142.7(5) ? . . . . C(11) Ru(1) C(7) C(8) -100.3(3) ? . . . . C(11) Ru(1) C(7) C(12) 28.7(3) ? . . . . C(7) Ru(1) C(12) C(11) 132.3(5) ? . . . . C(7) Ru(1) C(12) C(15) -113.4(6) ? . . . . C(12) Ru(1) C(7) C(2) 114.0(5) ? . . . . C(12) Ru(1) C(7) C(8) -129.0(4) ? . . . . C(8) Ru(1) C(9) C(10) -133.9(5) ? . . . . C(9) Ru(1) C(8) C(7) 131.1(5) ? . . . . C(9) Ru(1) C(8) C(13) -116.3(7) ? . . . . C(8) Ru(1) C(10) C(9) 27.8(3) ? . . . . C(8) Ru(1) C(10) C(11) -103.5(4) ? . . . . C(8) Ru(1) C(10) C(14) 141.0(7) ? . . . . C(10) Ru(1) C(8) C(7) 103.1(3) ? . . . . C(10) Ru(1) C(8) C(9) -27.9(3) ? . . . . C(10) Ru(1) C(8) C(13) -144.2(6) ? . . . . C(8) Ru(1) C(11) C(10) 65.5(3) ? . . . . C(8) Ru(1) C(11) C(12) -67.7(3) ? . . . . C(11) Ru(1) C(8) C(7) 67.9(3) ? . . . . C(11) Ru(1) C(8) C(9) -63.2(3) ? . . . . C(11) Ru(1) C(8) C(13) -179.5(6) ? . . . . C(8) Ru(1) C(12) C(7) -31.3(3) ? . . . . C(8) Ru(1) C(12) C(11) 101.0(3) ? . . . . C(8) Ru(1) C(12) C(15) -144.7(5) ? . . . . C(12) Ru(1) C(8) C(7) 31.0(3) ? . . . . C(12) Ru(1) C(8) C(9) -100.1(3) ? . . . . C(12) Ru(1) C(8) C(13) 143.7(6) ? . . . . C(9) Ru(1) C(10) C(11) -131.3(5) ? . . . . C(9) Ru(1) C(10) C(14) 113.2(7) ? . . . . C(10) Ru(1) C(9) C(8) 133.9(5) ? . . . . C(9) Ru(1) C(11) C(10) 29.7(3) ? . . . . C(9) Ru(1) C(11) C(12) -103.5(4) ? . . . . C(11) Ru(1) C(9) C(8) 105.0(3) ? . . . . C(11) Ru(1) C(9) C(10) -28.9(3) ? . . . . C(9) Ru(1) C(12) C(7) -68.0(3) ? . . . . C(9) Ru(1) C(12) C(11) 64.3(3) ? . . . . C(9) Ru(1) C(12) C(15) 178.6(5) ? . . . . C(12) Ru(1) C(9) C(8) 68.5(3) ? . . . . C(12) Ru(1) C(9) C(10) -65.4(3) ? . . . . C(10) Ru(1) C(11) C(12) -133.2(5) ? . . . . C(11) Ru(1) C(10) C(9) 131.3(5) ? . . . . C(11) Ru(1) C(10) C(14) -115.5(8) ? . . . . C(10) Ru(1) C(12) C(7) -104.5(3) ? . . . . C(10) Ru(1) C(12) C(11) 27.7(3) ? . . . . C(10) Ru(1) C(12) C(15) 142.0(5) ? . . . . C(12) Ru(1) C(10) C(9) 102.6(3) ? . . . . C(12) Ru(1) C(10) C(11) -28.6(3) ? . . . . C(12) Ru(1) C(10) C(14) -144.2(7) ? . . . . C(11) Ru(1) C(12) C(7) -132.3(5) ? . . . . C(11) Ru(1) C(12) C(15) 114.3(6) ? . . . . C(12) Ru(1) C(11) C(10) 133.2(5) ? . . . . Ru(1) Ge(1) C(1) C(2) -9.1(4) ? . . . . Ru(1) Ge(1) C(1) C(6) 173.3(4) ? . . . . Ru(1) Ge(1) C(25) C(26) -112.5(3) ? . . . . Ru(1) Ge(1) C(25) C(30) 67.1(4) ? . . . . S(1) Ge(1) C(1) C(2) -76.4(4) ? . . . . S(1) Ge(1) C(1) C(6) 105.9(4) ? . . . . C(1) Ge(1) S(1) Ru(1) 91.56(16) ? . . . . S(1) Ge(1) C(25) C(26) -26.8(4) ? . . . . S(1) Ge(1) C(25) C(30) 152.9(3) ? . . . . C(25) Ge(1) S(1) Ru(1) -132.53(15) ? . . . . C(1) Ge(1) C(25) C(26) 110.4(4) ? . . . . C(1) Ge(1) C(25) C(30) -70.0(4) ? . . . . C(25) Ge(1) C(1) C(2) 143.2(3) ? . . . . C(25) Ge(1) C(1) C(6) -34.4(5) ? . . . . Ru(1) P(1) C(35) C(36) 177.5(4) ? . . . . Ru(1) P(1) C(37) C(38) 68.1(6) ? . . . . Ru(1) P(1) C(39) C(40) 57.7(5) ? . . . . C(35) P(1) C(37) C(38) -62.7(6) ? . . . . C(37) P(1) C(35) C(36) -52.1(6) ? . . . . C(35) P(1) C(39) C(40) -175.5(4) ? . . . . C(39) P(1) C(35) C(36) 53.0(5) ? . . . . C(37) P(1) C(39) C(40) -69.5(5) ? . . . . C(39) P(1) C(37) C(38) -166.2(5) ? . . . . Ge(1) C(1) C(2) C(3) -175.1(5) ? . . . . Ge(1) C(1) C(2) C(7) 8.0(6) ? . . . . Ge(1) C(1) C(6) C(5) 176.4(4) ? . . . . Ge(1) C(1) C(6) C(16) -7.5(7) ? . . . . C(2) C(1) C(6) C(5) -1.2(8) ? . . . . C(2) C(1) C(6) C(16) 174.9(5) ? . . . . C(6) C(1) C(2) C(3) 2.8(8) ? . . . . C(6) C(1) C(2) C(7) -174.1(5) ? . . . . C(1) C(2) C(3) C(4) -2.0(10) ? . . . . C(1) C(2) C(7) Ru(1) -2.3(7) ? . . . . C(1) C(2) C(7) C(8) -89.9(7) ? . . . . C(1) C(2) C(7) C(12) 84.6(7) ? . . . . C(3) C(2) C(7) Ru(1) -179.2(5) ? . . . . C(3) C(2) C(7) C(8) 93.2(7) ? . . . . C(3) C(2) C(7) C(12) -92.3(7) ? . . . . C(7) C(2) C(3) C(4) 174.9(6) ? . . . . C(2) C(3) C(4) C(5) -0.4(9) ? . . . . C(3) C(4) C(5) C(6) 1.9(11) ? . . . . C(4) C(5) C(6) C(1) -1.1(9) ? . . . . C(4) C(5) C(6) C(16) -177.3(6) ? . . . . C(1) C(6) C(16) C(17) -76.9(6) ? . . . . C(1) C(6) C(16) C(21) 105.0(6) ? . . . . C(5) C(6) C(16) C(17) 99.3(6) ? . . . . C(5) C(6) C(16) C(21) -78.8(6) ? . . . . Ru(1) C(7) C(8) C(9) 55.5(5) ? . . . . Ru(1) C(7) C(8) C(13) -131.8(5) ? . . . . Ru(1) C(7) C(12) C(11) -55.2(5) ? . . . . Ru(1) C(7) C(12) C(15) 124.3(5) ? . . . . C(2) C(7) C(8) Ru(1) 117.0(5) ? . . . . C(2) C(7) C(8) C(9) 172.5(5) ? . . . . C(2) C(7) C(8) C(13) -14.8(8) ? . . . . C(2) C(7) C(12) Ru(1) -117.5(5) ? . . . . C(2) C(7) C(12) C(11) -172.7(5) ? . . . . C(2) C(7) C(12) C(15) 6.8(8) ? . . . . C(8) C(7) C(12) Ru(1) 57.2(4) ? . . . . C(8) C(7) C(12) C(11) 2.0(8) ? . . . . C(8) C(7) C(12) C(15) -178.5(5) ? . . . . C(12) C(7) C(8) Ru(1) -57.6(4) ? . . . . C(12) C(7) C(8) C(9) -2.1(8) ? . . . . C(12) C(7) C(8) C(13) 170.6(5) ? . . . . Ru(1) C(8) C(9) C(10) 56.0(5) ? . . . . C(7) C(8) C(9) Ru(1) -54.2(5) ? . . . . C(7) C(8) C(9) C(10) 1.8(9) ? . . . . C(13) C(8) C(9) Ru(1) 133.1(5) ? . . . . C(13) C(8) C(9) C(10) -170.9(6) ? . . . . Ru(1) C(9) C(10) C(11) 53.1(5) ? . . . . Ru(1) C(9) C(10) C(14) -131.3(6) ? . . . . C(8) C(9) C(10) Ru(1) -54.4(5) ? . . . . C(8) C(9) C(10) C(11) -1.3(9) ? . . . . C(8) C(9) C(10) C(14) 174.3(6) ? . . . . Ru(1) C(10) C(11) C(12) 53.2(5) ? . . . . C(9) C(10) C(11) Ru(1) -52.1(5) ? . . . . C(9) C(10) C(11) C(12) 1.1(9) ? . . . . C(14) C(10) C(11) Ru(1) 132.3(6) ? . . . . C(14) C(10) C(11) C(12) -174.5(6) ? . . . . Ru(1) C(11) C(12) C(7) 53.4(5) ? . . . . Ru(1) C(11) C(12) C(15) -126.1(5) ? . . . . C(10) C(11) C(12) Ru(1) -54.9(5) ? . . . . C(10) C(11) C(12) C(7) -1.5(9) ? . . . . C(10) C(11) C(12) C(15) 179.0(5) ? . . . . C(6) C(16) C(17) C(18) 179.6(5) ? . . . . C(6) C(16) C(17) C(22) -0.1(6) ? . . . . C(6) C(16) C(21) C(20) -178.9(4) ? . . . . C(6) C(16) C(21) C(24) 1.0(7) ? . . . . C(17) C(16) C(21) C(20) 2.9(7) ? . . . . C(17) C(16) C(21) C(24) -177.1(5) ? . . . . C(21) C(16) C(17) C(18) -2.3(8) ? . . . . C(21) C(16) C(17) C(22) 178.0(5) ? . . . . C(16) C(17) C(18) C(19) -0.7(9) ? . . . . C(22) C(17) C(18) C(19) 179.0(6) ? . . . . C(17) C(18) C(19) C(20) 3.0(9) ? . . . . C(17) C(18) C(19) C(23) -177.9(6) ? . . . . C(18) C(19) C(20) C(21) -2.4(9) ? . . . . C(23) C(19) C(20) C(21) 178.6(6) ? . . . . C(19) C(20) C(21) C(16) -0.6(8) ? . . . . C(19) C(20) C(21) C(24) 179.5(5) ? . . . . Ge(1) C(25) C(26) C(27) -177.8(4) ? . . . . Ge(1) C(25) C(26) C(31) 4.4(6) ? . . . . Ge(1) C(25) C(30) C(29) 176.3(4) ? . . . . Ge(1) C(25) C(30) C(33) -2.2(6) ? . . . . C(26) C(25) C(30) C(29) -4.0(7) ? . . . . C(26) C(25) C(30) C(33) 177.5(4) ? . . . . C(30) C(25) C(26) C(27) 2.5(7) ? . . . . C(30) C(25) C(26) C(31) -175.2(4) ? . . . . C(25) C(26) C(27) C(28) 0.7(8) ? . . . . C(25) C(26) C(31) C(32) -175.7(5) ? . . . . C(27) C(26) C(31) C(32) 6.6(8) ? . . . . C(31) C(26) C(27) C(28) 178.4(5) ? . . . . C(26) C(27) C(28) C(29) -2.4(9) ? . . . . C(27) C(28) C(29) C(30) 0.9(9) ? . . . . C(28) C(29) C(30) C(25) 2.3(8) ? . . . . C(28) C(29) C(30) C(33) -179.2(5) ? . . . . C(25) C(30) C(33) C(34) -174.0(5) ? . . . . C(29) C(30) C(33) C(34) 7.6(8) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 C(3) C(14) 3.586(10) ? . 3_565 C(14) C(3) 3.586(10) ? . 3_565 C(15) C(40) 3.492(9) ? . 3_555 C(24) C(32) 3.574(9) ? . 1_565 C(32) C(24) 3.574(9) ? . 1_545 C(40) C(15) 3.492(9) ? . 3_555 S(1) H(5) 3.053 ? . 3_555 S(1) H(6) 3.343 ? . 1_545 S(1) H(12) 3.036 ? . 3_555 C(3) H(5) 3.470 ? . 3_565 C(3) H(10) 3.299 ? . 3_565 C(3) H(11) 3.262 ? . 3_565 C(3) H(31) 3.288 ? . 1_565 C(4) H(10) 3.322 ? . 3_565 C(4) H(11) 3.211 ? . 3_565 C(4) H(18) 3.469 ? . 2_555 C(4) H(19) 3.517 ? . 2_555 C(4) H(31) 2.908 ? . 1_565 C(5) H(19) 3.423 ? . 2_555 C(5) H(31) 3.016 ? . 1_565 C(6) H(31) 3.450 ? . 1_565 C(8) H(13) 3.407 ? . 3_565 C(9) H(13) 3.291 ? . 3_565 C(10) H(1) 3.002 ? . 3_565 C(10) H(13) 3.596 ? . 3_565 C(11) H(1) 2.739 ? . 3_565 C(13) H(30) 3.144 ? . 1_565 C(13) H(32) 3.524 ? . 1_565 C(13) H(39) 3.584 ? . 1_565 C(13) H(43) 3.555 ? . 1_565 C(13) H(50) 3.336 ? . 1_565 C(14) H(1) 3.022 ? . 3_565 C(14) H(2) 3.204 ? . 3_565 C(14) H(3) 3.526 ? . 4_554 C(15) H(50) 3.257 ? . 3_555 C(15) H(51) 2.678 ? . 3_555 C(16) H(9) 3.362 ? . 4_555 C(16) H(11) 3.571 ? . 4_555 C(17) H(9) 3.489 ? . 4_555 C(17) H(11) 3.058 ? . 4_555 C(18) H(9) 3.560 ? . 4_555 C(18) H(11) 2.932 ? . 4_555 C(19) H(4) 3.576 ? . 4_555 C(19) H(9) 3.546 ? . 4_555 C(19) H(11) 3.369 ? . 4_555 C(20) H(9) 3.363 ? . 4_555 C(20) H(44) 2.933 ? . 4_555 C(21) H(9) 3.267 ? . 4_555 C(21) H(44) 3.224 ? . 4_555 C(22) H(2) 3.373 ? . 2_545 C(22) H(3) 3.594 ? . 2_545 C(23) H(4) 3.457 ? . 4_555 C(23) H(28) 3.155 ? . 2_645 C(23) H(36) 3.581 ? . 2_645 C(23) H(49) 2.828 ? . 4_545 C(23) H(52) 3.180 ? . 4_545 C(24) H(27) 3.122 ? . 2_655 C(24) H(31) 3.255 ? . 1_565 C(24) H(32) 3.407 ? . 1_565 C(24) H(33) 3.473 ? . 1_565 C(24) H(44) 3.343 ? . 4_555 C(24) H(45) 3.514 ? . 4_555 C(27) H(48) 3.576 ? . 3_655 C(28) H(23) 3.255 ? . 2_645 C(28) H(42) 3.264 ? . 3_655 C(28) H(45) 3.197 ? . 3_655 C(29) H(22) 3.428 ? . 2_655 C(29) H(42) 2.954 ? . 3_655 C(30) H(42) 3.527 ? . 3_655 C(31) H(6) 3.584 ? . 1_545 C(31) H(7) 3.486 ? . 1_545 C(32) H(7) 3.253 ? . 1_545 C(32) H(24) 2.992 ? . 1_545 C(32) H(25) 3.297 ? . 1_545 C(32) H(34) 3.205 ? . 1_545 C(32) H(38) 3.256 ? . 1_545 C(33) H(32) 3.080 ? . 1_565 C(34) H(21) 3.537 ? . 2_655 C(34) H(32) 2.963 ? . 1_565 C(34) H(46) 3.554 ? . 3_665 C(34) H(48) 3.118 ? . 3_665 C(35) H(41) 3.259 ? . 3_655 C(36) H(28) 3.575 ? . 3_655 C(36) H(36) 3.252 ? . 3_655 C(36) H(40) 3.376 ? . 3_655 C(36) H(41) 3.136 ? . 3_655 C(36) H(47) 3.487 ? . 3_655 C(37) H(16) 3.266 ? . 4_554 C(37) H(25) 3.533 ? . 4_554 C(38) H(16) 3.221 ? . 4_554 C(38) H(21) 3.552 ? . 4_554 C(38) H(37) 3.353 ? . 3_665 C(38) H(38) 3.557 ? . 3_665 C(38) H(41) 3.382 ? . 3_655 C(39) H(6) 3.505 ? . 1_545 C(39) H(12) 3.449 ? . 3_555 C(39) H(13) 3.540 ? . 3_555 C(39) H(20) 2.803 ? . 4_544 C(40) H(3) 3.394 ? . 4_554 C(40) H(12) 3.195 ? . 3_555 C(40) H(13) 3.359 ? . 3_555 C(40) H(14) 3.344 ? . 3_555 C(40) H(20) 2.902 ? . 4_544 H(1) C(10) 3.002 ? . 3_565 H(1) C(11) 2.739 ? . 3_565 H(1) C(14) 3.022 ? . 3_565 H(1) H(5) 2.503 ? . 3_565 H(1) H(10) 2.694 ? . 3_565 H(1) H(11) 2.941 ? . 3_565 H(2) C(14) 3.204 ? . 3_565 H(2) C(22) 3.373 ? . 2_555 H(2) H(10) 2.722 ? . 3_565 H(2) H(11) 2.808 ? . 3_565 H(2) H(15) 3.486 ? . 1_565 H(2) H(18) 2.759 ? . 2_555 H(2) H(19) 3.127 ? . 1_565 H(2) H(19) 3.187 ? . 2_555 H(2) H(31) 3.179 ? . 1_565 H(3) C(14) 3.526 ? . 4_555 H(3) C(22) 3.594 ? . 2_555 H(3) C(40) 3.394 ? . 4_555 H(3) H(9) 3.045 ? . 4_555 H(3) H(10) 3.234 ? . 4_555 H(3) H(18) 3.293 ? . 2_555 H(3) H(19) 3.012 ? . 2_555 H(3) H(31) 3.346 ? . 1_565 H(3) H(52) 3.137 ? . 4_555 H(3) H(53) 2.861 ? . 4_555 H(4) C(19) 3.576 ? . 4_554 H(4) C(23) 3.457 ? . 4_554 H(4) H(13) 3.543 ? . 3_565 H(4) H(20) 3.287 ? . 4_554 H(4) H(21) 3.074 ? . 4_554 H(5) S(1) 3.053 ? . 3_555 H(5) C(3) 3.470 ? . 3_565 H(5) H(1) 2.503 ? . 3_565 H(5) H(12) 3.282 ? . 3_555 H(6) S(1) 3.343 ? . 1_565 H(6) C(31) 3.584 ? . 1_565 H(6) C(39) 3.505 ? . 1_565 H(6) H(13) 3.295 ? . 3_565 H(6) H(30) 2.689 ? . 1_565 H(6) H(39) 3.002 ? . 1_565 H(6) H(43) 3.443 ? . 1_565 H(6) H(50) 2.618 ? . 1_565 H(7) C(31) 3.486 ? . 1_565 H(7) C(32) 3.253 ? . 1_565 H(7) H(30) 2.812 ? . 1_565 H(7) H(31) 3.247 ? . 1_565 H(7) H(32) 2.694 ? . 1_565 H(8) H(30) 3.496 ? . 1_565 H(8) H(39) 3.412 ? . 1_565 H(8) H(43) 2.834 ? . 1_565 H(8) H(50) 3.293 ? . 1_565 H(9) C(16) 3.362 ? . 4_554 H(9) C(17) 3.489 ? . 4_554 H(9) C(18) 3.560 ? . 4_554 H(9) C(19) 3.546 ? . 4_554 H(9) C(20) 3.363 ? . 4_554 H(9) C(21) 3.267 ? . 4_554 H(9) H(3) 3.045 ? . 4_554 H(9) H(25) 3.570 ? . 4_554 H(10) C(3) 3.299 ? . 3_565 H(10) C(4) 3.322 ? . 3_565 H(10) H(1) 2.694 ? . 3_565 H(10) H(2) 2.722 ? . 3_565 H(10) H(3) 3.234 ? . 4_554 H(10) H(17) 3.402 ? . 3_555 H(10) H(19) 3.088 ? . 3_555 H(11) C(3) 3.262 ? . 3_565 H(11) C(4) 3.211 ? . 3_565 H(11) C(16) 3.571 ? . 4_554 H(11) C(17) 3.058 ? . 4_554 H(11) C(18) 2.932 ? . 4_554 H(11) C(19) 3.369 ? . 4_554 H(11) H(1) 2.941 ? . 3_565 H(11) H(2) 2.808 ? . 3_565 H(11) H(15) 3.103 ? . 4_554 H(11) H(18) 3.445 ? . 4_554 H(12) S(1) 3.036 ? . 3_555 H(12) C(39) 3.449 ? . 3_555 H(12) C(40) 3.195 ? . 3_555 H(12) H(5) 3.282 ? . 3_555 H(12) H(12) 3.439 ? . 3_555 H(12) H(50) 2.854 ? . 3_555 H(12) H(51) 2.350 ? . 3_555 H(13) C(8) 3.407 ? . 3_565 H(13) C(9) 3.291 ? . 3_565 H(13) C(10) 3.596 ? . 3_565 H(13) C(39) 3.540 ? . 3_555 H(13) C(40) 3.359 ? . 3_555 H(13) H(4) 3.543 ? . 3_565 H(13) H(6) 3.295 ? . 3_565 H(13) H(50) 2.830 ? . 3_555 H(13) H(51) 2.751 ? . 3_555 H(13) H(52) 3.429 ? . 3_555 H(14) C(40) 3.344 ? . 3_555 H(14) H(51) 2.492 ? . 3_555 H(14) H(52) 3.445 ? . 3_555 H(15) H(2) 3.486 ? . 1_545 H(15) H(11) 3.103 ? . 4_555 H(15) H(52) 2.839 ? . 4_545 H(16) C(37) 3.266 ? . 4_555 H(16) C(38) 3.221 ? . 4_555 H(16) H(44) 2.720 ? . 4_555 H(16) H(45) 3.377 ? . 4_555 H(16) H(46) 3.080 ? . 4_555 H(16) H(48) 2.893 ? . 4_555 H(17) H(10) 3.402 ? . 3_555 H(17) H(51) 3.498 ? . 3_555 H(18) C(4) 3.469 ? . 2_545 H(18) H(2) 2.759 ? . 2_545 H(18) H(3) 3.293 ? . 2_545 H(18) H(11) 3.445 ? . 4_555 H(18) H(51) 3.596 ? . 3_555 H(19) C(4) 3.517 ? . 2_545 H(19) C(5) 3.423 ? . 2_545 H(19) H(2) 3.127 ? . 1_545 H(19) H(2) 3.187 ? . 2_545 H(19) H(3) 3.012 ? . 2_545 H(19) H(10) 3.088 ? . 3_555 H(20) C(39) 2.803 ? . 4_545 H(20) C(40) 2.902 ? . 4_545 H(20) H(4) 3.287 ? . 4_555 H(20) H(49) 2.102 ? . 4_545 H(20) H(50) 3.114 ? . 4_545 H(20) H(52) 2.244 ? . 4_545 H(20) H(53) 3.449 ? . 4_545 H(21) C(34) 3.537 ? . 2_645 H(21) C(38) 3.552 ? . 4_555 H(21) H(4) 3.074 ? . 4_555 H(21) H(28) 2.848 ? . 2_645 H(21) H(36) 2.774 ? . 2_645 H(21) H(38) 3.466 ? . 2_645 H(21) H(43) 3.368 ? . 4_545 H(21) H(46) 2.803 ? . 4_555 H(21) H(48) 3.506 ? . 4_555 H(21) H(49) 2.903 ? . 4_545 H(22) C(29) 3.428 ? . 2_645 H(22) H(27) 3.279 ? . 2_645 H(22) H(28) 2.604 ? . 2_645 H(22) H(36) 3.559 ? . 2_645 H(22) H(49) 3.101 ? . 4_545 H(22) H(52) 3.494 ? . 4_545 H(23) C(28) 3.255 ? . 2_655 H(23) H(26) 3.317 ? . 2_655 H(23) H(27) 2.385 ? . 2_655 H(23) H(44) 3.256 ? . 4_555 H(23) H(45) 3.133 ? . 4_555 H(24) C(32) 2.992 ? . 1_565 H(24) H(27) 3.514 ? . 2_655 H(24) H(31) 2.750 ? . 1_565 H(24) H(32) 2.643 ? . 1_565 H(24) H(33) 3.092 ? . 1_565 H(25) C(32) 3.297 ? . 1_565 H(25) C(37) 3.533 ? . 4_555 H(25) H(9) 3.570 ? . 4_555 H(25) H(27) 3.092 ? . 2_655 H(25) H(31) 2.870 ? . 1_565 H(25) H(32) 3.402 ? . 1_565 H(25) H(33) 3.092 ? . 1_565 H(25) H(44) 3.031 ? . 4_555 H(25) H(45) 3.128 ? . 4_555 H(25) H(52) 3.457 ? . 4_555 H(25) H(53) 3.077 ? . 4_555 H(26) H(23) 3.317 ? . 2_645 H(26) H(38) 3.443 ? . 1_545 H(26) H(48) 3.360 ? . 3_655 H(27) C(24) 3.122 ? . 2_645 H(27) H(22) 3.279 ? . 2_655 H(27) H(23) 2.385 ? . 2_645 H(27) H(24) 3.514 ? . 2_645 H(27) H(25) 3.092 ? . 2_645 H(27) H(42) 3.410 ? . 3_655 H(27) H(45) 2.824 ? . 3_655 H(28) C(23) 3.155 ? . 2_655 H(28) C(36) 3.575 ? . 3_655 H(28) H(21) 2.848 ? . 2_655 H(28) H(22) 2.604 ? . 2_655 H(28) H(42) 2.908 ? . 3_655 H(28) H(43) 3.505 ? . 3_655 H(30) C(13) 3.144 ? . 1_545 H(30) H(6) 2.689 ? . 1_545 H(30) H(7) 2.812 ? . 1_545 H(30) H(8) 3.496 ? . 1_545 H(31) C(3) 3.288 ? . 1_545 H(31) C(4) 2.908 ? . 1_545 H(31) C(5) 3.016 ? . 1_545 H(31) C(6) 3.450 ? . 1_545 H(31) C(24) 3.255 ? . 1_545 H(31) H(2) 3.179 ? . 1_545 H(31) H(3) 3.346 ? . 1_545 H(31) H(7) 3.247 ? . 1_545 H(31) H(24) 2.750 ? . 1_545 H(31) H(25) 2.870 ? . 1_545 H(31) H(34) 3.244 ? . 1_545 H(32) C(13) 3.524 ? . 1_545 H(32) C(24) 3.407 ? . 1_545 H(32) C(33) 3.080 ? . 1_545 H(32) C(34) 2.963 ? . 1_545 H(32) H(7) 2.694 ? . 1_545 H(32) H(24) 2.643 ? . 1_545 H(32) H(25) 3.402 ? . 1_545 H(32) H(34) 2.371 ? . 1_545 H(32) H(37) 3.138 ? . 1_545 H(32) H(38) 2.362 ? . 1_545 H(33) C(24) 3.473 ? . 1_545 H(33) H(24) 3.092 ? . 1_545 H(33) H(25) 3.092 ? . 1_545 H(33) H(38) 3.406 ? . 1_545 H(34) C(32) 3.205 ? . 1_565 H(34) H(31) 3.244 ? . 1_565 H(34) H(32) 2.371 ? . 1_565 H(36) C(23) 3.581 ? . 2_655 H(36) C(36) 3.252 ? . 3_655 H(36) H(21) 2.774 ? . 2_655 H(36) H(22) 3.559 ? . 2_655 H(36) H(41) 3.298 ? . 3_655 H(36) H(42) 3.131 ? . 3_655 H(36) H(43) 2.800 ? . 3_655 H(36) H(46) 3.232 ? . 3_665 H(36) H(48) 3.225 ? . 3_665 H(37) C(38) 3.353 ? . 3_665 H(37) H(32) 3.138 ? . 1_565 H(37) H(43) 3.545 ? . 1_565 H(37) H(46) 3.317 ? . 3_665 H(37) H(47) 3.374 ? . 3_665 H(37) H(48) 2.838 ? . 3_665 H(38) C(32) 3.256 ? . 1_565 H(38) C(38) 3.557 ? . 3_665 H(38) H(21) 3.466 ? . 2_655 H(38) H(26) 3.443 ? . 1_565 H(38) H(32) 2.362 ? . 1_565 H(38) H(33) 3.406 ? . 1_565 H(38) H(46) 3.536 ? . 3_665 H(38) H(48) 2.784 ? . 3_665 H(39) C(13) 3.584 ? . 1_545 H(39) H(6) 3.002 ? . 1_545 H(39) H(8) 3.412 ? . 1_545 H(40) C(36) 3.376 ? . 3_655 H(40) H(41) 2.551 ? . 3_655 H(40) H(42) 3.388 ? . 3_655 H(41) C(35) 3.259 ? . 3_655 H(41) C(36) 3.136 ? . 3_655 H(41) C(38) 3.382 ? . 3_655 H(41) H(36) 3.298 ? . 3_655 H(41) H(40) 2.551 ? . 3_655 H(41) H(41) 2.556 ? . 3_655 H(41) H(42) 3.234 ? . 3_655 H(41) H(47) 2.585 ? . 3_655 H(41) H(48) 3.372 ? . 3_655 H(42) C(28) 3.264 ? . 3_655 H(42) C(29) 2.954 ? . 3_655 H(42) C(30) 3.527 ? . 3_655 H(42) H(27) 3.410 ? . 3_655 H(42) H(28) 2.908 ? . 3_655 H(42) H(36) 3.131 ? . 3_655 H(42) H(40) 3.388 ? . 3_655 H(42) H(41) 3.234 ? . 3_655 H(43) C(13) 3.555 ? . 1_545 H(43) H(6) 3.443 ? . 1_545 H(43) H(8) 2.834 ? . 1_545 H(43) H(21) 3.368 ? . 4_544 H(43) H(28) 3.505 ? . 3_655 H(43) H(36) 2.800 ? . 3_655 H(43) H(37) 3.545 ? . 1_545 H(44) C(20) 2.933 ? . 4_554 H(44) C(21) 3.224 ? . 4_554 H(44) C(24) 3.343 ? . 4_554 H(44) H(16) 2.720 ? . 4_554 H(44) H(23) 3.256 ? . 4_554 H(44) H(25) 3.031 ? . 4_554 H(45) C(24) 3.514 ? . 4_554 H(45) C(28) 3.197 ? . 3_655 H(45) H(16) 3.377 ? . 4_554 H(45) H(23) 3.133 ? . 4_554 H(45) H(25) 3.128 ? . 4_554 H(45) H(27) 2.824 ? . 3_655 H(46) C(34) 3.554 ? . 3_665 H(46) H(16) 3.080 ? . 4_554 H(46) H(21) 2.803 ? . 4_554 H(46) H(36) 3.232 ? . 3_665 H(46) H(37) 3.317 ? . 3_665 H(46) H(38) 3.536 ? . 3_665 H(47) C(36) 3.487 ? . 3_655 H(47) H(37) 3.374 ? . 3_665 H(47) H(41) 2.585 ? . 3_655 H(48) C(27) 3.576 ? . 3_655 H(48) C(34) 3.118 ? . 3_665 H(48) H(16) 2.893 ? . 4_554 H(48) H(21) 3.506 ? . 4_554 H(48) H(26) 3.360 ? . 3_655 H(48) H(36) 3.225 ? . 3_665 H(48) H(37) 2.838 ? . 3_665 H(48) H(38) 2.784 ? . 3_665 H(48) H(41) 3.372 ? . 3_655 H(49) C(23) 2.828 ? . 4_544 H(49) H(20) 2.102 ? . 4_544 H(49) H(21) 2.903 ? . 4_544 H(49) H(22) 3.101 ? . 4_544 H(50) C(13) 3.336 ? . 1_545 H(50) C(15) 3.257 ? . 3_555 H(50) H(6) 2.618 ? . 1_545 H(50) H(8) 3.293 ? . 1_545 H(50) H(12) 2.854 ? . 3_555 H(50) H(13) 2.830 ? . 3_555 H(50) H(20) 3.114 ? . 4_544 H(51) C(15) 2.678 ? . 3_555 H(51) H(12) 2.350 ? . 3_555 H(51) H(13) 2.751 ? . 3_555 H(51) H(14) 2.492 ? . 3_555 H(51) H(17) 3.498 ? . 3_555 H(51) H(18) 3.596 ? . 3_555 H(52) C(23) 3.180 ? . 4_544 H(52) H(3) 3.137 ? . 4_554 H(52) H(13) 3.429 ? . 3_555 H(52) H(14) 3.445 ? . 3_555 H(52) H(15) 2.839 ? . 4_544 H(52) H(20) 2.244 ? . 4_544 H(52) H(22) 3.494 ? . 4_544 H(52) H(25) 3.457 ? . 4_554 H(53) H(3) 2.861 ? . 4_554 H(53) H(20) 3.449 ? . 4_544 H(53) H(25) 3.077 ? . 4_554 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================