Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_XXX #[Ru(H2O){P(OEt)3}5](BPh4)2 _database_code_CSD 182442 _journal_coden_Cambridge 186 loop_ _publ_author_name _publ_author_address 'Albertin, G.' ; Dipartimento di Chimica Universita Ca' Foscari di Venezia Dorsoduro 2137 30123 Venezia Italy ; 'Antoniutti, S.' ; Dipartimento di Chimica Universita Ca' Foscari di Venezia Dorsoduro 2137 30123 Venezia Italy ; 'Bacchi, A.' ; Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica, Chimica Fisica Universita di Parma Parco Area delle Scienze,17/a 43100 Parma Italy ; 'Boato, M.' ; Dipartimento di Chimica Universita Ca' Foscari di Venezia Dorsoduro 2137 30123 Venezia Italy ; 'Pelizzi, G.' ; Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica, Chimica Fisica Università di Parma Parco Area delle Scienze,17/a 43100 Parma Italy ; _publ_contact_author_name 'Prof G Albertin' _publ_contact_author_address ; Dipartmento di Chimica Universita Ca Foscari di Venezia Dorsoduro Venice 2137 30123 ITALY ; _publ_contact_author_phone '+39 041 234 8555' _publ_contact_author_fax '+39 041 234 8917' _publ_contact_author_email 'albertin@unive.it' _pub_requested_journal 'J. C. S., Dalton Transactions' ; # 3 TITLE AND AUTHOR LIST _publ_section_title ; Preparation of new diazene complexes of ruthenium and osmium. ; #=============================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety [Ru(H2O){P(OEt)3}5](BPh4)2 _chemical_formula_sum 'C78 H117 B2 O16 P5 Ru' _chemical_formula_weight 1588.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.763(5) _cell_length_b 16.613(5) _cell_length_c 18.646(5) _cell_angle_alpha 90.0(5) _cell_angle_beta 82.05(5) _cell_angle_gamma 90.0(5) _cell_volume 4529(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'prisms' _exptl_crystal_colour 'white' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.165 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1684 _exptl_absorpt_coefficient_mu 0.318 _exptl_absorpt_correction_type 'symmetry-related measurements' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'according to procedures implemented in SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Brucker AXS SMART 1000 CCD diffractyometer' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 8.2 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 26755 _diffrn_reflns_av_R_equivalents 0.0555 _diffrn_reflns_av_sigmaI/netI 0.0877 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 27.98 _reflns_number_total 18872 _reflns_number_gt 11923 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Merohedral twinnning was accounted for by TWIN 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 2 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1358P)^2^+10.2560P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0009(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 18872 _refine_ls_number_parameters 845 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1649 _refine_ls_R_factor_gt 0.0948 _refine_ls_wR_factor_ref 0.2968 _refine_ls_wR_factor_gt 0.2383 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_restrained_S_all 1.128 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.001 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.75255(6) 0.21817(5) 0.24417(5) 0.0437(2) Uani 1 1 d D . . P1 P 0.76056(16) 0.08321(15) 0.28013(14) 0.0431(6) Uani 1 1 d . . . P2 P 0.86243(19) 0.18805(17) 0.14373(15) 0.0529(7) Uani 1 1 d . . . P3 P 0.62027(17) 0.24050(15) 0.32763(15) 0.0493(6) Uani 1 1 d . . . P4 P 0.85611(16) 0.25410(16) 0.31523(15) 0.0463(6) Uani 1 1 d . . . P5 P 0.74020(18) 0.35183(16) 0.20191(17) 0.0520(7) Uani 1 1 d . . . O16 O 0.6473(5) 0.1855(4) 0.1751(3) 0.0452(15) Uani 1 1 d D . . H2W H 0.586(2) 0.207(6) 0.188(3) 0.09(3) Uiso 1 1 d DU . . H1W H 0.662(4) 0.202(5) 0.1240(15) 0.05(3) Uiso 1 1 d DU . . O1 O 0.8606(5) 0.0537(4) 0.2877(4) 0.0567(18) Uani 1 1 d . . . O2 O 0.6995(5) 0.0469(4) 0.3509(4) 0.0542(17) Uani 1 1 d . . . O3 O 0.7244(5) 0.0312(5) 0.2196(4) 0.0606(19) Uani 1 1 d . . . O4 O 0.8016(6) 0.1620(6) 0.0829(4) 0.073(2) Uani 1 1 d . . . O5 O 0.9270(5) 0.1122(5) 0.1401(4) 0.063(2) Uani 1 1 d . . . O6 O 0.9255(6) 0.2603(5) 0.1117(5) 0.076(3) Uani 1 1 d . . . O7 O 0.5558(5) 0.1657(4) 0.3571(4) 0.0594(19) Uani 1 1 d . . . O8 O 0.5551(4) 0.2948(5) 0.2860(4) 0.066(2) Uani 1 1 d . . . O9 O 0.6343(5) 0.2798(5) 0.4007(4) 0.0622(19) Uani 1 1 d . . . O10 O 0.8484(5) 0.2069(5) 0.3883(4) 0.0610(19) Uani 1 1 d . . . O11 O 0.8605(5) 0.3460(4) 0.3380(4) 0.0591(19) Uani 1 1 d . . . O12 O 0.9578(4) 0.2428(5) 0.2755(4) 0.066(2) Uani 1 1 d . . . O13 O 0.6962(6) 0.4107(5) 0.2612(5) 0.069(2) Uani 1 1 d . . . O14 O 0.6747(7) 0.3496(7) 0.1428(5) 0.084(3) Uani 1 1 d . . . O15 O 0.8234(7) 0.3982(6) 0.1597(8) 0.108(4) Uani 1 1 d . . . C1 C 0.8848(9) -0.0299(8) 0.2968(9) 0.081(4) Uani 1 1 d . . . H1A H 0.8921 -0.0571 0.2503 0.098 Uiso 1 1 calc R . . H1B H 0.8366 -0.0568 0.3286 0.098 Uiso 1 1 calc R . . C2 C 0.9724(10) -0.0336(10) 0.3285(11) 0.106(6) Uani 1 1 d . . . H2A H 1.0189 -0.0040 0.2984 0.159 Uiso 1 1 calc R . . H2B H 0.9912 -0.0887 0.3314 0.159 Uiso 1 1 calc R . . H2C H 0.9635 -0.0106 0.3762 0.159 Uiso 1 1 calc R . . C3 C 0.7215(11) 0.0463(16) 0.4185(8) 0.133(9) Uani 1 1 d . . . H3A H 0.7559 0.0951 0.4243 0.160 Uiso 1 1 calc R . . H3B H 0.7630 0.0016 0.4215 0.160 Uiso 1 1 calc R . . C4 C 0.6549(13) 0.0411(13) 0.4767(9) 0.114(6) Uani 1 1 d . . . H4A H 0.6332 0.0940 0.4907 0.171 Uiso 1 1 calc R . . H4B H 0.6794 0.0161 0.5163 0.171 Uiso 1 1 calc R . . H4C H 0.6051 0.0093 0.4641 0.171 Uiso 1 1 calc R . . C5 C 0.6882(10) -0.0502(8) 0.2227(8) 0.077(4) Uani 1 1 d . . . H5A H 0.6631 -0.0633 0.2722 0.093 Uiso 1 1 calc R . . H5B H 0.7370 -0.0880 0.2070 0.093 Uiso 1 1 calc R . . C6 C 0.6155(13) -0.0571(10) 0.1752(11) 0.116(6) Uani 1 1 d . . . H6A H 0.5614 -0.0299 0.1974 0.174 Uiso 1 1 calc R . . H6B H 0.6018 -0.1128 0.1685 0.174 Uiso 1 1 calc R . . H6C H 0.6363 -0.0329 0.1291 0.174 Uiso 1 1 calc R . . C7 C 1.0180(7) 0.1097(8) 0.1612(8) 0.071(3) Uani 1 1 d . . . H7A H 1.0140 0.1051 0.2134 0.086 Uiso 1 1 calc R . . H7B H 1.0511 0.1586 0.1460 0.086 Uiso 1 1 calc R . . C8 C 1.0664(10) 0.0384(10) 0.1255(10) 0.107(6) Uani 1 1 d . . . H8A H 1.0510 -0.0087 0.1546 0.160 Uiso 1 1 calc R . . H8B H 1.1312 0.0471 0.1205 0.160 Uiso 1 1 calc R . . H8C H 1.0481 0.0308 0.0785 0.160 Uiso 1 1 calc R . . C9 C 0.9864(10) 0.2609(8) 0.0451(7) 0.086(4) Uani 1 1 d . . . H9A H 0.9923 0.2068 0.0254 0.103 Uiso 1 1 calc R . . H9B H 1.0465 0.2786 0.0540 0.103 Uiso 1 1 calc R . . C10 C 0.9519(11) 0.3161(12) -0.0090(9) 0.113(6) Uani 1 1 d . . . H10A H 0.8864 0.3191 0.0006 0.170 Uiso 1 1 calc R . . H10B H 0.9699 0.2957 -0.0570 0.170 Uiso 1 1 calc R . . H10C H 0.9774 0.3689 -0.0051 0.170 Uiso 1 1 calc R . . C11 C 0.8229(13) 0.0986(15) 0.0284(11) 0.141(9) Uani 1 1 d . . . H11A H 0.8666 0.1190 -0.0111 0.169 Uiso 1 1 calc R . . H11B H 0.8507 0.0533 0.0499 0.169 Uiso 1 1 calc R . . C12 C 0.7453(15) 0.0733(16) 0.0018(14) 0.167(11) Uani 1 1 d . . . H12A H 0.7066 0.0447 0.0390 0.251 Uiso 1 1 calc R . . H12B H 0.7621 0.0383 -0.0388 0.251 Uiso 1 1 calc R . . H12C H 0.7131 0.1191 -0.0132 0.251 Uiso 1 1 calc R . . C13 C 0.5126(8) 0.1160(8) 0.3113(7) 0.068(3) Uani 1 1 d . . . H13A H 0.5581 0.0922 0.2749 0.082 Uiso 1 1 calc R . . H13B H 0.4713 0.1479 0.2866 0.082 Uiso 1 1 calc R . . C14 C 0.4593(10) 0.0499(9) 0.3552(9) 0.091(4) Uani 1 1 d . . . H14A H 0.4982 0.0239 0.3854 0.137 Uiso 1 1 calc R . . H14B H 0.4386 0.0110 0.3229 0.137 Uiso 1 1 calc R . . H14C H 0.4075 0.0729 0.3849 0.137 Uiso 1 1 calc R . . C15 C 0.4599(8) 0.3159(9) 0.3116(7) 0.078(4) Uani 1 1 d . . . H15A H 0.4572 0.3655 0.3393 0.093 Uiso 1 1 calc R . . H15B H 0.4310 0.2736 0.3426 0.093 Uiso 1 1 calc R . . C16 C 0.4117(9) 0.3260(12) 0.2470(8) 0.100(5) Uani 1 1 d . . . H16A H 0.4361 0.3720 0.2197 0.151 Uiso 1 1 calc R . . H16B H 0.3476 0.3339 0.2625 0.151 Uiso 1 1 calc R . . H16C H 0.4205 0.2788 0.2172 0.151 Uiso 1 1 calc R . . C17 C 0.5629(9) 0.2962(11) 0.4620(7) 0.088(5) Uani 1 1 d . . . H17A H 0.5300 0.3446 0.4523 0.106 Uiso 1 1 calc R . . H17B H 0.5196 0.2519 0.4675 0.106 Uiso 1 1 calc R . . C18 C 0.6010(13) 0.3059(13) 0.5266(8) 0.122(7) Uani 1 1 d . . . H18A H 0.6228 0.2549 0.5414 0.183 Uiso 1 1 calc R . . H18B H 0.5552 0.3263 0.5638 0.183 Uiso 1 1 calc R . . H18C H 0.6511 0.3433 0.5187 0.183 Uiso 1 1 calc R . . C19 C 0.9152(10) 0.2073(10) 0.4391(7) 0.086(4) Uani 1 1 d . . . H19A H 0.9404 0.2610 0.4414 0.103 Uiso 1 1 calc R . . H19B H 0.9649 0.1710 0.4219 0.103 Uiso 1 1 calc R . . C20 C 0.8730(13) 0.1821(12) 0.5129(8) 0.111(6) Uani 1 1 d . . . H20A H 0.8219 0.2164 0.5291 0.166 Uiso 1 1 calc R . . H20B H 0.9175 0.1862 0.5457 0.166 Uiso 1 1 calc R . . H20C H 0.8525 0.1273 0.5115 0.166 Uiso 1 1 calc R . . C21 C 0.8128(9) 0.3843(8) 0.3987(7) 0.073(3) Uani 1 1 d . . . H21A H 0.8091 0.3490 0.4404 0.087 Uiso 1 1 calc R . . H21B H 0.7511 0.3967 0.3899 0.087 Uiso 1 1 calc R . . C22 C 0.8602(13) 0.4583(10) 0.4132(10) 0.108(6) Uani 1 1 d . . . H22A H 0.9177 0.4453 0.4289 0.163 Uiso 1 1 calc R . . H22B H 0.8233 0.4884 0.4504 0.163 Uiso 1 1 calc R . . H22C H 0.8708 0.4900 0.3698 0.163 Uiso 1 1 calc R . . C23 C 1.0387(8) 0.2797(14) 0.2960(10) 0.122(7) Uani 1 1 d . . . H23A H 1.0648 0.2445 0.3293 0.146 Uiso 1 1 calc R . . H23B H 1.0222 0.3299 0.3209 0.146 Uiso 1 1 calc R . . C24 C 1.1069(10) 0.2954(13) 0.2331(9) 0.116(6) Uani 1 1 d . . . H24A H 1.1347 0.2455 0.2156 0.173 Uiso 1 1 calc R . . H24B H 1.1531 0.3308 0.2466 0.173 Uiso 1 1 calc R . . H24C H 1.0780 0.3200 0.1956 0.173 Uiso 1 1 calc R . . C25 C 0.6457(16) 0.4854(10) 0.2508(11) 0.124(7) Uani 1 1 d . . . H25A H 0.6860 0.5230 0.2223 0.149 Uiso 1 1 calc R . . H25B H 0.5953 0.4733 0.2243 0.149 Uiso 1 1 calc R . . C26 C 0.6121(18) 0.5204(14) 0.3164(14) 0.163(10) Uani 1 1 d . . . H26A H 0.6302 0.4889 0.3552 0.244 Uiso 1 1 calc R . . H26B H 0.5466 0.5228 0.3212 0.244 Uiso 1 1 calc R . . H26C H 0.6362 0.5739 0.3184 0.244 Uiso 1 1 calc R . . C27 C 0.6793(17) 0.3926(14) 0.0732(11) 0.136(8) Uani 1 1 d . . . H27A H 0.6420 0.4408 0.0803 0.164 Uiso 1 1 calc R . . H27B H 0.7419 0.4092 0.0578 0.164 Uiso 1 1 calc R . . C28 C 0.650(2) 0.347(2) 0.0191(13) 0.217(16) Uani 1 1 d . . . H28A H 0.6726 0.2932 0.0213 0.325 Uiso 1 1 calc R . . H28B H 0.6723 0.3703 -0.0271 0.325 Uiso 1 1 calc R . . H28C H 0.5843 0.3463 0.0254 0.325 Uiso 1 1 calc R . . C29 C 0.896(2) 0.4303(17) 0.1798(15) 0.181(12) Uani 1 1 d . . . H29A H 0.9481 0.4068 0.1496 0.217 Uiso 1 1 calc R . . H29B H 0.8988 0.4118 0.2288 0.217 Uiso 1 1 calc R . . C30 C 0.910(2) 0.5114(14) 0.1798(19) 0.193(13) Uani 1 1 d . . . H30A H 0.9450 0.5271 0.1345 0.290 Uiso 1 1 calc R . . H30B H 0.9437 0.5253 0.2187 0.290 Uiso 1 1 calc R . . H30C H 0.8526 0.5388 0.1860 0.290 Uiso 1 1 calc R . . B1 B 0.7973(8) 0.7185(9) 0.4868(6) 0.054(3) Uani 1 1 d . . . C100 C 0.7543(5) 0.6373(4) 0.5346(4) 0.059(3) Uani 1 1 d G . . C101 C 0.6785(5) 0.5965(5) 0.5163(5) 0.071(3) Uani 1 1 d G . . H101 H 0.6498 0.6144 0.4779 0.085 Uiso 1 1 calc R . . C102 C 0.6457(6) 0.5288(5) 0.5553(6) 0.092(5) Uani 1 1 d G . . H102 H 0.5950 0.5015 0.5431 0.110 Uiso 1 1 calc R . . C103 C 0.6886(8) 0.5019(5) 0.6127(6) 0.114(7) Uani 1 1 d G . . H103 H 0.6666 0.4566 0.6388 0.136 Uiso 1 1 calc R . . C104 C 0.7643(8) 0.5427(6) 0.6310(4) 0.104(6) Uani 1 1 d G . . H104 H 0.7930 0.5247 0.6694 0.125 Uiso 1 1 calc R . . C105 C 0.7972(6) 0.6104(6) 0.5920(5) 0.079(4) Uani 1 1 d G . . H105 H 0.8479 0.6377 0.6042 0.095 Uiso 1 1 calc R . . C106 C 0.7198(5) 0.7500(5) 0.4338(4) 0.060(3) Uani 1 1 d G . . C107 C 0.7168(6) 0.7136(5) 0.3670(4) 0.074(3) Uani 1 1 d G . . H107 H 0.7592 0.6741 0.3505 0.089 Uiso 1 1 calc R . . C108 C 0.6504(7) 0.7364(6) 0.3249(4) 0.095(5) Uani 1 1 d G . . H108 H 0.6483 0.7121 0.2802 0.114 Uiso 1 1 calc R . . C109 C 0.5870(6) 0.7955(6) 0.3496(5) 0.089(5) Uani 1 1 d G . . H109 H 0.5426 0.8107 0.3214 0.107 Uiso 1 1 calc R . . C110 C 0.5900(5) 0.8318(5) 0.4164(5) 0.086(4) Uani 1 1 d G . . H110 H 0.5476 0.8714 0.4329 0.103 Uiso 1 1 calc R . . C111 C 0.6564(5) 0.8091(5) 0.4585(4) 0.069(3) Uani 1 1 d G . . H111 H 0.6584 0.8334 0.5031 0.082 Uiso 1 1 calc R . . C112 C 0.8979(4) 0.6962(5) 0.4357(4) 0.062(3) Uani 1 1 d G . . C113 C 0.9232(5) 0.7383(5) 0.3716(4) 0.083(4) Uani 1 1 d G . . H113 H 0.8848 0.7777 0.3572 0.099 Uiso 1 1 calc R . . C114 C 1.0059(6) 0.7214(6) 0.3291(4) 0.092(4) Uani 1 1 d G . . H114 H 1.0229 0.7495 0.2862 0.110 Uiso 1 1 calc R . . C115 C 1.0633(5) 0.6624(7) 0.3506(5) 0.098(5) Uani 1 1 d G . . H115 H 1.1187 0.6512 0.3221 0.117 Uiso 1 1 calc R . . C116 C 1.0380(5) 0.6204(5) 0.4147(6) 0.094(5) Uani 1 1 d G . . H116 H 1.0765 0.5810 0.4291 0.113 Uiso 1 1 calc R . . C117 C 0.9553(6) 0.6373(5) 0.4572(4) 0.070(3) Uani 1 1 d G . . H117 H 0.9384 0.6091 0.5001 0.084 Uiso 1 1 calc R . . C118 C 0.8143(4) 0.7968(4) 0.5405(3) 0.059(3) Uani 1 1 d G . . C119 C 0.7670(5) 0.8003(5) 0.6102(3) 0.082(4) Uani 1 1 d G . . H119 H 0.7315 0.7569 0.6288 0.098 Uiso 1 1 calc R . . C120 C 0.7727(4) 0.8687(6) 0.6523(3) 0.099(5) Uani 1 1 d G . . H120 H 0.7410 0.8710 0.6989 0.119 Uiso 1 1 calc R . . C121 C 0.8258(6) 0.9336(4) 0.6246(4) 0.107(6) Uani 1 1 d G . . H121 H 0.8296 0.9794 0.6527 0.129 Uiso 1 1 calc R . . C122 C 0.8731(7) 0.9302(4) 0.5548(4) 0.093(5) Uani 1 1 d G . . H122 H 0.9086 0.9736 0.5363 0.112 Uiso 1 1 calc R . . C123 C 0.8674(4) 0.8618(4) 0.5127(3) 0.077(4) Uani 1 1 d G . . H123 H 0.8990 0.8594 0.4661 0.093 Uiso 1 1 calc R . . B2 B 0.6860(8) 0.7089(9) 0.0264(4) 0.057(3) Uani 1 1 d G . . C200 C 0.7624(5) 0.7499(4) 0.0755(4) 0.054(3) Uani 1 1 d G . . C201 C 0.7854(5) 0.7076(4) 0.1347(4) 0.066(3) Uani 1 1 d G . . H201 H 0.7555 0.6598 0.1490 0.079 Uiso 1 1 calc R . . C202 C 0.8533(6) 0.7368(6) 0.1726(4) 0.078(4) Uani 1 1 d G . . H202 H 0.8686 0.7085 0.2122 0.094 Uiso 1 1 calc R . . C203 C 0.8981(5) 0.8083(6) 0.1512(5) 0.087(4) Uani 1 1 d G . . H203 H 0.9434 0.8278 0.1766 0.104 Uiso 1 1 calc R . . C204 C 0.8751(5) 0.8505(4) 0.0920(5) 0.079(4) Uani 1 1 d G . . H204 H 0.9050 0.8984 0.0777 0.095 Uiso 1 1 calc R . . C205 C 0.8072(6) 0.8214(4) 0.0541(4) 0.067(3) Uani 1 1 d G . . H205 H 0.7918 0.8497 0.0145 0.081 Uiso 1 1 calc R . . C206 C 0.7364(5) 0.6385(4) -0.0285(4) 0.054(3) Uani 1 1 d G . . C207 C 0.6984(5) 0.6160(5) -0.0896(4) 0.071(3) Uani 1 1 d G . . H207 H 0.6477 0.6433 -0.1019 0.085 Uiso 1 1 calc R . . C208 C 0.7361(6) 0.5527(6) -0.1325(4) 0.088(4) Uani 1 1 d G . . H208 H 0.7107 0.5376 -0.1734 0.106 Uiso 1 1 calc R . . C209 C 0.8119(7) 0.5119(5) -0.1142(5) 0.097(5) Uani 1 1 d G . . H209 H 0.8371 0.4695 -0.1428 0.116 Uiso 1 1 calc R . . C210 C 0.8499(6) 0.5344(5) -0.0530(6) 0.094(5) Uani 1 1 d G . . H210 H 0.9006 0.5071 -0.0408 0.113 Uiso 1 1 calc R . . C211 C 0.8122(6) 0.5977(5) -0.0102(4) 0.071(3) Uani 1 1 d G . . H211 H 0.8376 0.6128 0.0307 0.085 Uiso 1 1 calc R . . C212 C 0.5987(5) 0.6652(5) 0.0831(4) 0.062(3) Uani 1 1 d G . . C213 C 0.5668(6) 0.7031(5) 0.1482(5) 0.082(4) Uani 1 1 d G . . H213 H 0.5937 0.7509 0.1606 0.098 Uiso 1 1 calc R . . C214 C 0.4948(6) 0.6698(6) 0.1946(4) 0.093(5) Uani 1 1 d G . . H214 H 0.4735 0.6952 0.2381 0.112 Uiso 1 1 calc R . . C215 C 0.4547(5) 0.5984(6) 0.1760(4) 0.087(4) Uani 1 1 d G . . H215 H 0.4065 0.5761 0.2071 0.105 Uiso 1 1 calc R . . C216 C 0.4866(6) 0.5605(5) 0.1110(5) 0.081(4) Uani 1 1 d G . . H216 H 0.4598 0.5128 0.0985 0.098 Uiso 1 1 calc R . . C217 C 0.5586(5) 0.5939(5) 0.0645(4) 0.069(3) Uani 1 1 d G . . H217 H 0.5799 0.5685 0.0210 0.083 Uiso 1 1 calc R . . C218 C 0.6454(6) 0.7833(5) -0.0237(5) 0.066(3) Uani 1 1 d G . . C219 C 0.5637(6) 0.8218(7) 0.0019(6) 0.102(5) Uani 1 1 d G . . H219 H 0.5294 0.8050 0.0449 0.123 Uiso 1 1 calc R . . C220 C 0.5332(7) 0.8854(7) -0.0369(8) 0.155(10) Uani 1 1 d G . . H220 H 0.4785 0.9111 -0.0199 0.186 Uiso 1 1 calc R . . C221 C 0.5844(10) 0.9104(7) -0.1013(8) 0.153(10) Uani 1 1 d G . . H221 H 0.5639 0.9529 -0.1272 0.184 Uiso 1 1 calc R . . C222 C 0.6661(10) 0.8719(7) -0.1268(5) 0.120(7) Uani 1 1 d G . . H222 H 0.7003 0.8886 -0.1698 0.144 Uiso 1 1 calc R . . C223 C 0.6966(7) 0.8083(7) -0.0880(5) 0.099(5) Uani 1 1 d G . . H223 H 0.7512 0.7825 -0.1051 0.119 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.0351(3) 0.0427(4) 0.0515(4) 0.0015(4) 0.0005(3) 0.0015(4) P1 0.0409(13) 0.0373(13) 0.0493(14) -0.0018(10) -0.0003(11) -0.0007(10) P2 0.0530(15) 0.0490(15) 0.0524(15) 0.0026(12) 0.0087(12) 0.0079(12) P3 0.0427(13) 0.0424(14) 0.0603(16) 0.0040(11) 0.0021(11) 0.0041(10) P4 0.0355(12) 0.0456(14) 0.0566(15) -0.0043(11) -0.0018(11) -0.0028(10) P5 0.0436(13) 0.0403(14) 0.0691(19) 0.0084(13) 0.0028(13) 0.0041(11) O16 0.054(4) 0.047(4) 0.034(3) 0.002(3) -0.003(3) -0.002(3) O1 0.044(4) 0.051(4) 0.074(5) 0.001(4) -0.006(3) -0.003(3) O2 0.054(4) 0.053(4) 0.055(4) 0.011(3) -0.006(3) 0.005(3) O3 0.060(4) 0.053(4) 0.066(5) 0.006(4) -0.001(4) -0.016(4) O4 0.067(5) 0.093(6) 0.057(5) -0.011(4) 0.000(4) 0.020(4) O5 0.047(4) 0.064(5) 0.074(5) 0.003(4) 0.009(4) 0.005(3) O6 0.071(5) 0.057(5) 0.084(5) 0.015(4) 0.043(4) 0.005(4) O7 0.049(4) 0.044(4) 0.083(5) 0.003(4) -0.002(4) -0.008(3) O8 0.038(3) 0.085(6) 0.073(5) 0.017(4) 0.001(3) 0.008(4) O9 0.060(4) 0.062(4) 0.058(4) -0.017(4) 0.013(3) -0.011(4) O10 0.064(4) 0.052(4) 0.071(5) 0.004(4) -0.023(4) -0.006(4) O11 0.070(5) 0.038(4) 0.070(5) -0.009(3) -0.013(4) -0.006(3) O12 0.033(3) 0.081(5) 0.083(5) -0.019(4) -0.005(3) 0.000(3) O13 0.067(5) 0.047(4) 0.092(6) 0.004(4) -0.006(4) 0.004(4) O14 0.088(6) 0.109(8) 0.055(5) 0.022(5) -0.005(5) 0.015(6) O15 0.063(6) 0.049(5) 0.194(12) 0.024(6) 0.042(6) 0.002(4) C1 0.071(8) 0.058(8) 0.119(12) -0.007(7) -0.027(8) 0.003(6) C2 0.066(9) 0.085(10) 0.173(17) 0.027(11) -0.034(10) 0.005(7) C3 0.069(9) 0.27(3) 0.063(9) 0.010(12) -0.016(8) -0.050(13) C4 0.123(14) 0.143(16) 0.073(10) 0.003(10) 0.001(9) -0.003(12) C5 0.085(9) 0.053(7) 0.097(10) -0.013(6) -0.022(7) -0.009(6) C6 0.135(16) 0.081(11) 0.141(16) -0.025(10) -0.050(13) -0.018(10) C7 0.045(6) 0.075(8) 0.089(9) -0.001(7) 0.007(6) 0.007(5) C8 0.065(9) 0.101(12) 0.146(15) -0.030(11) 0.012(9) 0.021(8) C9 0.086(9) 0.073(9) 0.086(9) 0.015(7) 0.032(7) 0.006(7) C10 0.095(11) 0.146(16) 0.089(11) 0.039(11) 0.022(9) 0.020(11) C11 0.101(13) 0.21(2) 0.116(14) -0.109(16) -0.029(11) 0.043(14) C12 0.122(17) 0.20(3) 0.17(2) -0.12(2) 0.003(15) -0.019(16) C13 0.054(6) 0.061(7) 0.090(9) -0.007(6) -0.012(6) 0.002(5) C14 0.078(9) 0.079(10) 0.114(12) -0.004(8) -0.005(8) -0.031(7) C15 0.052(6) 0.092(9) 0.084(9) 0.008(7) 0.006(6) 0.015(6) C16 0.064(8) 0.154(16) 0.087(10) 0.012(10) -0.019(7) 0.028(9) C17 0.060(7) 0.127(13) 0.071(8) -0.035(8) 0.016(6) -0.013(8) C18 0.133(14) 0.160(18) 0.065(9) -0.029(10) 0.015(9) -0.062(13) C19 0.086(9) 0.107(11) 0.074(8) 0.004(8) -0.042(7) 0.010(8) C20 0.142(15) 0.125(14) 0.077(10) 0.013(9) -0.057(10) -0.030(12) C21 0.080(8) 0.069(8) 0.066(8) -0.008(6) 0.001(6) 0.003(6) C22 0.118(13) 0.074(10) 0.131(14) -0.036(10) -0.008(11) -0.006(9) C23 0.044(6) 0.184(19) 0.134(13) -0.069(14) 0.004(7) -0.022(10) C24 0.076(9) 0.162(18) 0.109(12) -0.015(12) -0.014(8) -0.048(11) C25 0.176(19) 0.050(9) 0.138(16) 0.007(9) 0.002(14) 0.041(10) C26 0.19(2) 0.115(17) 0.19(2) -0.046(17) -0.043(19) 0.088(17) C27 0.17(2) 0.130(17) 0.106(15) 0.034(13) -0.003(14) 0.021(15) C28 0.35(5) 0.23(3) 0.100(17) 0.019(18) -0.12(2) -0.04(3) C29 0.22(3) 0.15(3) 0.14(2) 0.009(18) 0.04(2) -0.06(2) C30 0.24(3) 0.072(14) 0.28(4) -0.012(19) -0.08(3) 0.000(17) B1 0.050(6) 0.060(7) 0.053(6) -0.012(6) -0.012(5) 0.005(6) C100 0.065(7) 0.066(8) 0.045(6) -0.014(5) -0.006(5) 0.008(6) C101 0.061(7) 0.057(8) 0.089(9) -0.010(6) 0.007(6) -0.005(6) C102 0.086(10) 0.079(10) 0.105(12) 0.002(9) 0.008(9) -0.010(8) C103 0.136(16) 0.069(11) 0.121(15) -0.005(10) 0.034(13) -0.012(10) C104 0.153(17) 0.093(12) 0.065(9) 0.013(8) -0.008(10) 0.026(11) C105 0.093(10) 0.080(10) 0.067(9) -0.006(7) -0.019(7) 0.004(8) C106 0.062(7) 0.063(7) 0.058(7) 0.000(5) -0.015(5) -0.006(5) C107 0.075(8) 0.092(10) 0.059(7) -0.005(7) -0.023(6) -0.004(8) C108 0.091(10) 0.133(15) 0.065(8) 0.004(9) -0.025(8) -0.038(11) C109 0.081(9) 0.116(13) 0.079(9) 0.041(9) -0.039(8) -0.033(9) C110 0.062(7) 0.072(9) 0.129(13) 0.020(8) -0.032(8) -0.008(6) C111 0.066(7) 0.068(8) 0.077(8) -0.005(6) -0.025(6) 0.003(6) C112 0.059(6) 0.061(7) 0.066(7) -0.013(5) -0.011(5) 0.001(5) C113 0.064(7) 0.108(12) 0.074(8) -0.004(8) -0.003(6) -0.005(7) C114 0.065(8) 0.119(12) 0.086(9) -0.011(9) 0.011(7) 0.008(9) C115 0.053(7) 0.127(14) 0.107(12) -0.038(10) 0.012(8) 0.002(8) C116 0.064(8) 0.099(11) 0.120(13) -0.027(10) -0.013(8) 0.017(8) C117 0.063(7) 0.063(8) 0.082(9) -0.011(6) -0.005(6) 0.010(6) C118 0.049(6) 0.074(8) 0.057(6) -0.011(6) -0.021(5) 0.003(5) C119 0.071(8) 0.106(11) 0.070(8) -0.029(8) -0.019(6) 0.000(7) C120 0.071(9) 0.129(14) 0.098(12) -0.058(11) -0.018(8) 0.012(9) C121 0.087(11) 0.105(13) 0.142(16) -0.056(12) -0.056(11) 0.032(9) C122 0.087(10) 0.060(8) 0.138(14) -0.014(9) -0.037(10) -0.008(7) C123 0.061(7) 0.071(9) 0.102(10) -0.016(7) -0.020(7) -0.001(6) B2 0.052(6) 0.062(8) 0.058(7) -0.002(6) -0.009(5) 0.003(6) C200 0.050(5) 0.057(6) 0.054(6) -0.005(5) -0.008(5) 0.001(5) C201 0.065(7) 0.070(8) 0.064(7) 0.003(6) -0.012(5) -0.004(6) C202 0.071(8) 0.105(12) 0.064(7) -0.017(8) -0.030(6) 0.010(8) C203 0.062(8) 0.101(11) 0.100(11) -0.040(9) -0.020(7) 0.010(7) C204 0.071(8) 0.080(9) 0.084(10) -0.009(7) -0.003(7) -0.009(7) C205 0.057(7) 0.071(8) 0.072(8) -0.011(6) -0.007(6) -0.002(6) C206 0.053(6) 0.049(6) 0.058(7) 0.001(5) -0.001(5) -0.003(5) C207 0.065(8) 0.086(9) 0.060(8) -0.015(7) 0.001(6) -0.001(7) C208 0.072(9) 0.091(11) 0.099(11) -0.023(9) 0.001(8) -0.007(8) C209 0.105(12) 0.077(10) 0.097(11) -0.031(8) 0.027(9) -0.013(9) C210 0.091(11) 0.082(11) 0.111(12) -0.006(9) -0.014(9) 0.019(8) C211 0.075(8) 0.070(9) 0.067(8) -0.001(6) -0.007(6) 0.003(7) C212 0.056(6) 0.077(8) 0.055(7) -0.003(6) -0.013(5) 0.003(6) C213 0.063(7) 0.091(11) 0.089(9) -0.018(8) 0.000(6) -0.012(7) C214 0.073(9) 0.119(13) 0.082(10) -0.010(9) 0.012(7) -0.005(9) C215 0.062(8) 0.123(13) 0.077(9) 0.012(9) -0.009(7) -0.025(8) C216 0.067(8) 0.091(10) 0.084(9) 0.000(8) -0.006(7) -0.014(7) C217 0.068(7) 0.069(8) 0.071(8) -0.009(6) -0.010(6) -0.013(6) C218 0.064(7) 0.068(7) 0.070(7) -0.004(6) -0.020(5) 0.002(6) C219 0.069(9) 0.097(11) 0.141(14) 0.027(11) -0.018(9) 0.010(8) C220 0.083(12) 0.126(17) 0.26(3) 0.067(19) -0.048(16) 0.011(11) C221 0.17(2) 0.118(17) 0.20(3) 0.044(17) -0.10(2) 0.016(16) C222 0.19(2) 0.114(15) 0.062(9) 0.012(9) -0.050(12) -0.003(14) C223 0.145(15) 0.105(12) 0.054(8) 0.005(8) -0.040(9) 0.012(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru O16 2.219(7) . ? Ru P4 2.238(3) . ? Ru P1 2.348(3) . ? Ru P3 2.352(3) . ? Ru P2 2.356(3) . ? Ru P5 2.372(3) . ? P1 O3 1.571(8) . ? P1 O1 1.580(7) . ? P1 O2 1.609(7) . ? P2 O5 1.576(8) . ? P2 O6 1.584(8) . ? P2 O4 1.601(9) . ? P3 O9 1.550(8) . ? P3 O8 1.597(8) . ? P3 O7 1.615(7) . ? P4 O10 1.563(8) . ? P4 O11 1.588(8) . ? P4 O12 1.592(7) . ? P5 O13 1.550(9) . ? P5 O14 1.563(10) . ? P5 O15 1.567(9) . ? O1 C1 1.451(15) . ? O2 C3 1.344(16) . ? O3 C5 1.453(14) . ? O4 C11 1.467(17) . ? O5 C7 1.451(14) . ? O6 C9 1.429(13) . ? O7 C13 1.404(14) . ? O8 C15 1.463(13) . ? O9 C17 1.469(13) . ? O10 C19 1.458(13) . ? O11 C21 1.401(14) . ? O12 C23 1.440(15) . ? O13 C25 1.475(17) . ? O14 C27 1.48(2) . ? O15 C29 1.30(3) . ? C1 C2 1.496(19) . ? C3 C4 1.36(2) . ? C5 C6 1.49(2) . ? C7 C8 1.491(18) . ? C9 C10 1.50(2) . ? C11 C12 1.38(2) . ? C13 C14 1.523(18) . ? C15 C16 1.491(18) . ? C17 C18 1.41(2) . ? C19 C20 1.49(2) . ? C21 C22 1.458(19) . ? C23 C24 1.46(2) . ? C25 C26 1.38(3) . ? C27 C28 1.38(3) . ? C29 C30 1.36(3) . ? B1 C118 1.681(15) . ? B1 C112 1.691(13) . ? B1 C100 1.692(16) . ? B1 C106 1.695(13) . ? C100 C101 1.3900 . ? C100 C105 1.3900 . ? C101 C102 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C106 C107 1.3900 . ? C106 C111 1.3900 . ? C107 C108 1.3900 . ? C108 C109 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C112 C113 1.3900 . ? C112 C117 1.3900 . ? C113 C114 1.3900 . ? C114 C115 1.3900 . ? C115 C116 1.3900 . ? C116 C117 1.3900 . ? C118 C119 1.3900 . ? C118 C123 1.3900 . ? C119 C120 1.3900 . ? C120 C121 1.3900 . ? C121 C122 1.3900 . ? C122 C123 1.3900 . ? B2 C206 1.661(13) . ? B2 C200 1.691(10) . ? B2 C218 1.707(14) . ? B2 C212 1.711(13) . ? C200 C201 1.3900 . ? C200 C205 1.3900 . ? C201 C202 1.3900 . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C206 C207 1.3900 . ? C206 C211 1.3900 . ? C207 C208 1.3900 . ? C208 C209 1.3900 . ? C209 C210 1.3900 . ? C210 C211 1.3900 . ? C212 C213 1.3900 . ? C212 C217 1.3900 . ? C213 C214 1.3900 . ? C214 C215 1.3900 . ? C215 C216 1.3900 . ? C216 C217 1.3900 . ? C218 C219 1.3900 . ? C218 C223 1.3900 . ? C219 C220 1.3900 . ? C220 C221 1.3900 . ? C221 C222 1.3900 . ? C222 C223 1.3900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O16 Ru P4 178.3(2) . . ? O16 Ru P1 89.93(19) . . ? P4 Ru P1 91.15(10) . . ? O16 Ru P3 80.69(19) . . ? P4 Ru P3 97.98(10) . . ? P1 Ru P3 91.81(9) . . ? O16 Ru P2 86.98(19) . . ? P4 Ru P2 94.34(11) . . ? P1 Ru P2 88.16(10) . . ? P3 Ru P2 167.68(11) . . ? O16 Ru P5 86.81(19) . . ? P4 Ru P5 92.13(11) . . ? P1 Ru P5 176.57(11) . . ? P3 Ru P5 88.69(10) . . ? P2 Ru P5 90.62(10) . . ? O3 P1 O1 107.9(4) . . ? O3 P1 O2 100.1(4) . . ? O1 P1 O2 103.6(4) . . ? O3 P1 Ru 106.5(3) . . ? O1 P1 Ru 114.0(3) . . ? O2 P1 Ru 123.2(3) . . ? O5 P2 O6 105.6(4) . . ? O5 P2 O4 98.5(5) . . ? O6 P2 O4 107.2(5) . . ? O5 P2 Ru 123.4(3) . . ? O6 P2 Ru 116.3(3) . . ? O4 P2 Ru 103.2(3) . . ? O9 P3 O8 110.6(5) . . ? O9 P3 O7 99.7(4) . . ? O8 P3 O7 103.5(4) . . ? O9 P3 Ru 116.6(3) . . ? O8 P3 Ru 105.6(3) . . ? O7 P3 Ru 120.0(3) . . ? O10 P4 O11 104.5(5) . . ? O10 P4 O12 107.3(4) . . ? O11 P4 O12 99.6(4) . . ? O10 P4 Ru 114.1(3) . . ? O11 P4 Ru 118.1(3) . . ? O12 P4 Ru 111.8(3) . . ? O13 P5 O14 106.2(5) . . ? O13 P5 O15 105.7(5) . . ? O14 P5 O15 100.1(7) . . ? O13 P5 Ru 113.4(3) . . ? O14 P5 Ru 107.2(4) . . ? O15 P5 Ru 122.5(4) . . ? C1 O1 P1 123.8(7) . . ? C3 O2 P1 126.3(9) . . ? C5 O3 P1 130.0(8) . . ? C11 O4 P2 126.7(9) . . ? C7 O5 P2 126.1(8) . . ? C9 O6 P2 126.9(8) . . ? C13 O7 P3 122.7(8) . . ? C15 O8 P3 126.3(7) . . ? C17 O9 P3 126.4(7) . . ? C19 O10 P4 126.1(8) . . ? C21 O11 P4 128.2(8) . . ? C23 O12 P4 126.1(8) . . ? C25 O13 P5 127.3(10) . . ? C27 O14 P5 130.7(13) . . ? C29 O15 P5 132.7(17) . . ? O1 C1 C2 109.1(11) . . ? O2 C3 C4 120.4(14) . . ? O3 C5 C6 109.9(12) . . ? O5 C7 C8 107.8(12) . . ? O6 C9 C10 110.9(12) . . ? C12 C11 O4 111.1(15) . . ? O7 C13 C14 109.9(11) . . ? O8 C15 C16 107.9(10) . . ? C18 C17 O9 111.0(12) . . ? O10 C19 C20 111.4(12) . . ? O11 C21 C22 109.4(12) . . ? O12 C23 C24 111.6(13) . . ? C26 C25 O13 111.3(16) . . ? C28 C27 O14 113(2) . . ? O15 C29 C30 123(3) . . ? C118 B1 C112 108.2(8) . . ? C118 B1 C100 112.3(8) . . ? C112 B1 C100 111.0(9) . . ? C118 B1 C106 106.1(8) . . ? C112 B1 C106 110.5(8) . . ? C100 B1 C106 108.6(8) . . ? C101 C100 C105 120.0 . . ? C101 C100 B1 121.0(7) . . ? C105 C100 B1 119.0(7) . . ? C100 C101 C102 120.0 . . ? C103 C102 C101 120.0 . . ? C102 C103 C104 120.0 . . ? C103 C104 C105 120.0 . . ? C104 C105 C100 120.0 . . ? C107 C106 C111 120.0 . . ? C107 C106 B1 119.8(6) . . ? C111 C106 B1 120.2(6) . . ? C108 C107 C106 120.0 . . ? C107 C108 C109 120.0 . . ? C110 C109 C108 120.0 . . ? C109 C110 C111 120.0 . . ? C110 C111 C106 120.0 . . ? C113 C112 C117 120.0 . . ? C113 C112 B1 119.0(7) . . ? C117 C112 B1 121.0(7) . . ? C114 C113 C112 120.0 . . ? C113 C114 C115 120.0 . . ? C116 C115 C114 120.0 . . ? C117 C116 C115 120.0 . . ? C116 C117 C112 120.0 . . ? C119 C118 C123 120.0 . . ? C119 C118 B1 119.5(6) . . ? C123 C118 B1 120.1(6) . . ? C118 C119 C120 120.0 . . ? C121 C120 C119 120.0 . . ? C122 C121 C120 120.0 . . ? C121 C122 C123 120.0 . . ? C122 C123 C118 120.0 . . ? C206 B2 C200 109.9(8) . . ? C206 B2 C218 109.5(6) . . ? C200 B2 C218 108.4(9) . . ? C206 B2 C212 108.5(9) . . ? C200 B2 C212 109.8(5) . . ? C218 B2 C212 110.7(8) . . ? C201 C200 C205 120.0 . . ? C201 C200 B2 118.7(6) . . ? C205 C200 B2 121.1(6) . . ? C200 C201 C202 120.0 . . ? C203 C202 C201 120.0 . . ? C204 C203 C202 120.0 . . ? C203 C204 C205 120.0 . . ? C204 C205 C200 120.0 . . ? C207 C206 C211 120.0 . . ? C207 C206 B2 119.8(6) . . ? C211 C206 B2 120.0(6) . . ? C206 C207 C208 120.0 . . ? C209 C208 C207 120.0 . . ? C208 C209 C210 120.0 . . ? C209 C210 C211 120.0 . . ? C210 C211 C206 120.0 . . ? C213 C212 C217 120.0 . . ? C213 C212 B2 118.8(6) . . ? C217 C212 B2 121.2(6) . . ? C214 C213 C212 120.0 . . ? C215 C214 C213 120.0 . . ? C214 C215 C216 120.0 . . ? C217 C216 C215 120.0 . . ? C216 C217 C212 120.0 . . ? C219 C218 C223 120.0 . . ? C219 C218 B2 120.0(7) . . ? C223 C218 B2 119.9(7) . . ? C220 C219 C218 120.0 . . ? C219 C220 C221 120.0 . . ? C222 C221 C220 120.0 . . ? C223 C222 C221 120.0 . . ? C222 C223 C218 120.0 . . ? _diffrn_measured_fraction_theta_max 0.864 _diffrn_reflns_theta_full 27.98 _diffrn_measured_fraction_theta_full 0.864 _refine_diff_density_max 1.784 _refine_diff_density_min -1.229 _refine_diff_density_rms 0.142