# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Michael G. Richmond' _publ_contact_author_email COBALT@UNT.EDU _publ_section_title ; Ligand Substitution Behavior of Ru6(?6-C)(CO)17 with Unsaturated Diphosphines: Facile Capping of a Polyhedral Face and Photochemically Promoted P-C Bond Cleavage in the Cluster Ru6(?6-C) (CO)14(?3-bpcd) ; loop_ _publ_author_name 'Michael G. Richmond' 'Casey Hammons' 'Srikanth Kandala' 'Xiaoping Wang.' 'William H. Watson' #===END of CIF for Compound 2 =================== # CCDC 681955 data_3toluene _database_code_depnum_ccdc_archive 'CCDC 681955' #TrackingRef 'B915337C_Revised_Structures_2_3_71.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H22 O14 P2 Ru6, C7 H8' _chemical_formula_sum 'C48 H30 O14 P2 Ru6' _chemical_formula_weight 1499.08 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' 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 11.5447(17) _cell_length_b 12.7133(19) _cell_length_c 19.170(3) _cell_angle_alpha 95.733(2) _cell_angle_beta 96.007(2) _cell_angle_gamma 116.221(2) _cell_volume 2476.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3736 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 23.43 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.011 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1448 _exptl_absorpt_coefficient_mu 1.913 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8029 _exptl_absorpt_correction_T_max 0.8939 _exptl_absorpt_process_details SADABS _exptl_special_details ; The data for 3.toluene were collected with a split crystal. The frame data were integrated according to the two orientation matrices related by the twin law [ 1.008, 0.021,-0.011] [-0.028, 0.989, 0.003] [ 0.040, 0.006, 1.003] Structure refinement for 3.toluene was performed using unmerged reflections in HKLF 5 format with the BASF factor refined to 0.403(1). The toluene solvate is disordered in two positions. All atoms in the disordered solvent molecule were refined isotropically with distance restraints (AFIX 66 in SCHELXL-97). The methyl group in each of the disordered toluene molecules is found in two different positions, corresponding to oritentional disorder of the solvent molecule. The methly to phenyl distance is constrained using DFIX in SHELXL-97. One of the toluene hydrogen atoms is not included in the refinement because of disorder the metly group. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9968 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1140 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 25.50 _reflns_number_total 9968 _reflns_number_gt 5735 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics XP _computing_publication_material XCIF _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9964 _refine_ls_number_parameters 626 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0912 _refine_ls_R_factor_gt 0.0434 _refine_ls_wR_factor_ref 0.0708 _refine_ls_wR_factor_gt 0.0634 _refine_ls_goodness_of_fit_ref 0.945 _refine_ls_restrained_S_all 0.945 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.17903(7) 0.21756(6) 0.12128(3) 0.01807(17) Uani 1 1 d . A . Ru2 Ru 0.05908(6) 0.27626(6) 0.23250(3) 0.01711(17) Uani 1 1 d . A . Ru3 Ru 0.33986(6) 0.33649(6) 0.26135(3) 0.01846(17) Uani 1 1 d . A . Ru4 Ru 0.37643(7) 0.45796(6) 0.13836(3) 0.02059(18) Uani 1 1 d . A . Ru5 Ru 0.10936(7) 0.41378(6) 0.11977(4) 0.02278(18) Uani 1 1 d . . . Ru6 Ru 0.26855(7) 0.51914(6) 0.26062(3) 0.02214(18) Uani 1 1 d . A . P1 P 0.1027(2) 0.20118(18) 0.33184(11) 0.0193(5) Uani 1 1 d . . . P2 P 0.2069(2) 0.08119(19) 0.18410(11) 0.0212(5) Uani 1 1 d . . . C1 C 0.2749(8) 0.1965(7) 0.0528(4) 0.026(2) Uani 1 1 d . . . O1 O 0.3300(5) 0.1796(5) 0.0090(3) 0.0334(16) Uani 1 1 d . A . C2 C 0.0211(8) 0.1255(7) 0.0570(4) 0.025(2) Uani 1 1 d . . . O2 O -0.0733(5) 0.0763(5) 0.0149(3) 0.0285(15) Uani 1 1 d . A . C3 C -0.0893(8) 0.1374(8) 0.1834(4) 0.027(2) Uani 1 1 d . . . O3 O -0.1839(5) 0.0597(5) 0.1523(3) 0.0337(16) Uani 1 1 d . A . C4 C -0.0510(8) 0.3304(7) 0.2729(4) 0.028(2) Uani 1 1 d . . . O4 O -0.1207(6) 0.3644(5) 0.2937(3) 0.0412(17) Uani 1 1 d . A . C5 C 0.5146(9) 0.3752(7) 0.2859(4) 0.027(2) Uani 1 1 d . . . O5 O 0.6265(6) 0.4063(5) 0.3021(3) 0.0391(17) Uani 1 1 d . . . C6 C 0.3569(8) 0.4459(7) 0.0393(5) 0.030(2) Uani 1 1 d . . . O6 O 0.3518(6) 0.4414(5) -0.0207(3) 0.0458(19) Uani 1 1 d . A . C7 C 0.4764(8) 0.6235(8) 0.1511(4) 0.028(2) Uani 1 1 d . . . O7 O 0.5386(6) 0.7260(5) 0.1531(3) 0.0448(18) Uani 1 1 d . A . C8 C 0.5246(9) 0.4312(7) 0.1443(4) 0.029(2) Uani 1 1 d . . . O8 O 0.6164(6) 0.4162(5) 0.1431(3) 0.0328(16) Uani 1 1 d . A . C9 C 0.134(2) 0.4763(19) 0.0349(11) 0.036(4) Uani 0.517(8) 1 d P A 1 O9 O 0.1356(15) 0.5019(16) -0.0224(7) 0.065(4) Uani 0.517(8) 1 d P A 1 C10 C 0.140(2) 0.569(2) 0.1754(11) 0.028(4) Uani 0.535(15) 1 d P A 1 O10 O 0.129(2) 0.6551(17) 0.1843(10) 0.051(4) Uani 0.535(15) 1 d P A 1 C9B C 0.076(2) 0.396(2) 0.0179(12) 0.036(4) Uani 0.483(8) 1 d P A 2 O9B O 0.0592(16) 0.3883(16) -0.0452(7) 0.065(4) Uani 0.483(8) 1 d P A 2 C10B C 0.119(3) 0.557(3) 0.1377(12) 0.028(4) Uani 0.465(15) 1 d P A 2 O10B O 0.124(2) 0.652(2) 0.1414(11) 0.051(4) Uani 0.465(15) 1 d P A 2 C11 C -0.0727(9) 0.3447(8) 0.1086(5) 0.041(3) Uani 1 1 d . A . O11 O -0.1866(7) 0.3049(6) 0.0979(4) 0.074(3) Uani 1 1 d . . . C12 C 0.1827(8) 0.5519(7) 0.3313(5) 0.029(2) Uani 1 1 d . . . O12 O 0.1368(6) 0.5750(5) 0.3768(3) 0.0434(19) Uani 1 1 d . A . C13 C 0.3749(10) 0.6834(8) 0.2744(5) 0.043(3) Uani 1 1 d . . . O13 O 0.4399(7) 0.7844(6) 0.2831(4) 0.073(3) Uani 1 1 d . A . C14 C 0.3886(8) 0.4858(7) 0.3334(4) 0.025(2) Uani 1 1 d . . . O14 O 0.4568(5) 0.5336(5) 0.3889(3) 0.0370(16) Uani 1 1 d . A . C15 C 0.2198(8) 0.3681(7) 0.1884(4) 0.0166(17) Uani 1 1 d . A . C16 C 0.1195(8) 0.2914(6) 0.4171(4) 0.0178(19) Uani 1 1 d . A . C17 C 0.0028(8) 0.2888(7) 0.4350(4) 0.025(2) Uani 1 1 d . . . H17A H -0.0779 0.2421 0.4037 0.031 Uiso 1 1 calc R A . C18 C 0.0061(9) 0.3540(7) 0.4978(4) 0.030(2) Uani 1 1 d . A . H18A H -0.0724 0.3531 0.5092 0.037 Uiso 1 1 calc R . . C19 C 0.1210(9) 0.4197(7) 0.5436(4) 0.032(2) Uani 1 1 d . . . H19A H 0.1221 0.4644 0.5867 0.038 Uiso 1 1 calc R A . C20 C 0.2353(9) 0.4217(7) 0.5276(4) 0.035(2) Uani 1 1 d . A . H20A H 0.3151 0.4670 0.5599 0.042 Uiso 1 1 calc R . . C21 C 0.2342(8) 0.3574(7) 0.4644(4) 0.026(2) Uani 1 1 d . . . H21A H 0.3134 0.3590 0.4537 0.031 Uiso 1 1 calc R A . C22 C -0.0113(8) 0.0553(7) 0.3475(4) 0.023(2) Uani 1 1 d . A . C23 C -0.1389(9) -0.0077(7) 0.3156(4) 0.036(2) Uani 1 1 d . . . H23A H -0.1713 0.0259 0.2813 0.043 Uiso 1 1 calc R A . C24 C -0.2231(10) -0.1160(9) 0.3299(5) 0.048(3) Uani 1 1 d . A . H24A H -0.3105 -0.1570 0.3050 0.058 Uiso 1 1 calc R . . C25 C -0.1788(10) -0.1658(8) 0.3818(5) 0.049(3) Uani 1 1 d . . . H25A H -0.2360 -0.2408 0.3927 0.059 Uiso 1 1 calc R A . C26 C -0.0520(10) -0.1050(8) 0.4166(4) 0.042(3) Uani 1 1 d . A . H26A H -0.0212 -0.1376 0.4524 0.050 Uiso 1 1 calc R . . C27 C 0.0314(9) 0.0036(8) 0.3998(4) 0.037(2) Uani 1 1 d . . . H27A H 0.1193 0.0443 0.4240 0.044 Uiso 1 1 calc R A . C28 C 0.2579(7) 0.2050(7) 0.3312(4) 0.023(2) Uani 1 1 d . A . H28 H 0.3215 0.2437 0.3730 0.027 Uiso 1 1 calc R . . C29 C 0.2958(7) 0.1540(6) 0.2722(4) 0.019(2) Uani 1 1 d . A . H29 H 0.3811 0.1598 0.2814 0.023 Uiso 1 1 calc R . . C30 C 0.3188(8) 0.0281(7) 0.1494(4) 0.024(2) Uani 1 1 d . A . C31 C 0.2720(9) -0.0867(8) 0.1162(4) 0.035(2) Uani 1 1 d . . . H31A H 0.1822 -0.1416 0.1129 0.042 Uiso 1 1 calc R A . C32 C 0.3574(10) -0.1222(9) 0.0872(5) 0.047(3) Uani 1 1 d . A . H32A H 0.3254 -0.2020 0.0645 0.056 Uiso 1 1 calc R . . C33 C 0.4829(11) -0.0461(10) 0.0910(5) 0.049(3) Uani 1 1 d . . . H33A H 0.5399 -0.0722 0.0715 0.059 Uiso 1 1 calc R A . C34 C 0.5309(9) 0.0699(9) 0.1230(5) 0.044(3) Uani 1 1 d . A . H34A H 0.6204 0.1240 0.1247 0.053 Uiso 1 1 calc R . . C35 C 0.4495(8) 0.1080(8) 0.1527(4) 0.035(2) Uani 1 1 d . . . H35A H 0.4826 0.1881 0.1751 0.042 Uiso 1 1 calc R A . C36 C 0.0692(8) -0.0571(7) 0.1943(4) 0.025(2) Uani 1 1 d . A . C37 C 0.0862(9) -0.1137(7) 0.2489(4) 0.036(2) Uani 1 1 d . . . H37A H 0.1645 -0.0773 0.2829 0.044 Uiso 1 1 calc R A . C38 C -0.0117(11) -0.2241(8) 0.2539(5) 0.052(3) Uani 1 1 d . A . H38A H 0.0001 -0.2634 0.2916 0.062 Uiso 1 1 calc R . . C39 C -0.1252(12) -0.2778(9) 0.2060(6) 0.067(4) Uani 1 1 d . . . H39A H -0.1919 -0.3535 0.2105 0.080 Uiso 1 1 calc R A . C40 C -0.1421(10) -0.2221(8) 0.1517(5) 0.047(3) Uani 1 1 d . A . H40A H -0.2204 -0.2600 0.1178 0.057 Uiso 1 1 calc R . . C41 C -0.0461(8) -0.1102(7) 0.1452(4) 0.032(2) Uani 1 1 d . . . H41A H -0.0593 -0.0707 0.1079 0.038 Uiso 1 1 calc R A . C1S C 0.5426(10) 0.1192(8) 0.3827(5) 0.040(4) Uiso 0.657(9) 1 d PGD B 1 C2S C 0.4371(9) 0.0223(6) 0.3991(5) 0.039(3) Uiso 0.657(9) 1 d PGD B 1 H2SA H 0.4050 -0.0539 0.3709 0.046 Uiso 0.657(9) 1 calc PR B 1 C3S C 0.3785(9) 0.0367(7) 0.4566(5) 0.051(4) Uiso 0.657(9) 1 d PGD B 1 C4S C 0.4255(10) 0.1482(9) 0.4977(5) 0.045(4) Uiso 0.657(9) 1 d PGD B 1 H4SA H 0.3855 0.1581 0.5370 0.055 Uiso 0.657(9) 1 calc PR B 1 C5S C 0.5310(12) 0.2451(7) 0.4814(7) 0.056(5) Uiso 0.657(9) 1 d PGD B 1 H5SA H 0.5631 0.3213 0.5095 0.068 Uiso 0.657(9) 1 calc PR B 1 C6S C 0.5896(12) 0.2307(7) 0.4239(7) 0.044(4) Uiso 0.657(9) 1 d PGD B 1 H6SA H 0.6617 0.2969 0.4127 0.053 Uiso 0.657(9) 1 calc PR B 1 C7S C 0.6091(19) 0.1009(13) 0.3229(10) 0.030 Uiso 0.328(5) 1 d PD B 1 H7SA H 0.5446 0.0368 0.2858 0.045 Uiso 0.328(5) 1 calc PR B 1 H7SB H 0.6772 0.0796 0.3408 0.045 Uiso 0.328(5) 1 calc PR B 1 H7SC H 0.6490 0.1744 0.3029 0.045 Uiso 0.328(5) 1 calc PR B 1 C7SC C 0.2693(17) -0.0700(11) 0.4765(10) 0.030 Uiso 0.328(5) 1 d PD B 1 H7SD H 0.2311 -0.1347 0.4357 0.045 Uiso 0.328(5) 1 calc PR B 1 H7SE H 0.2018 -0.0489 0.4900 0.045 Uiso 0.328(5) 1 calc PR B 1 H7SF H 0.3040 -0.0957 0.5166 0.045 Uiso 0.328(5) 1 calc PR B 1 C1SB C 0.4133(18) 0.0343(10) 0.4343(11) 0.040(4) Uiso 0.343(9) 1 d PD B 2 C2SB C 0.3742(18) 0.0809(13) 0.4906(12) 0.039(3) Uiso 0.343(9) 1 d PD B 2 H2SB H 0.3008 0.0304 0.5101 0.046 Uiso 0.343(9) 1 calc PR B 2 C3SB C 0.442(2) 0.2013(14) 0.5184(11) 0.051(4) Uiso 0.343(9) 1 d PD B 2 H3SA H 0.4170 0.2329 0.5576 0.061 Uiso 0.343(9) 1 calc PR B 2 C4SB C 0.548(2) 0.2755(11) 0.4888(14) 0.045(4) Uiso 0.343(9) 1 d PD B 2 H4SB H 0.5958 0.3575 0.5084 0.055 Uiso 0.343(9) 1 calc PR B 2 C5SB C 0.584(3) 0.2297(13) 0.4306(18) 0.056(5) Uiso 0.343(9) 1 d PD B 2 H5SB H 0.6549 0.2807 0.4099 0.068 Uiso 0.343(9) 1 calc PR B 2 C6SB C 0.515(2) 0.1094(13) 0.4026(12) 0.044(4) Uiso 0.343(9) 1 d PD B 2 C7SB C 0.339(3) -0.0960(12) 0.4052(17) 0.030 Uiso 0.172(5) 1 d PD B 2 H7SG H 0.3169 -0.1071 0.3533 0.045 Uiso 0.172(5) 1 calc PR B 2 H7SH H 0.2584 -0.1311 0.4255 0.045 Uiso 0.172(5) 1 calc PR B 2 H7SI H 0.3931 -0.1350 0.4177 0.045 Uiso 0.172(5) 1 calc PR B 2 C7SD C 0.559(4) 0.060(2) 0.3413(19) 0.030 Uiso 0.172(5) 1 d PD B 2 H7SJ H 0.6192 0.0308 0.3596 0.045 Uiso 0.172(5) 1 calc PR B 2 H7SK H 0.6029 0.1233 0.3137 0.045 Uiso 0.172(5) 1 calc PR B 2 H7SL H 0.4822 -0.0050 0.3106 0.045 Uiso 0.172(5) 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0194(4) 0.0208(4) 0.0136(4) -0.0006(3) 0.0021(3) 0.0096(3) Ru2 0.0177(4) 0.0215(4) 0.0136(4) 0.0017(3) 0.0024(3) 0.0106(3) Ru3 0.0173(4) 0.0227(4) 0.0138(4) 0.0001(3) 0.0007(3) 0.0087(3) Ru4 0.0220(4) 0.0212(4) 0.0178(4) 0.0024(3) 0.0066(3) 0.0087(4) Ru5 0.0279(5) 0.0315(5) 0.0180(4) 0.0094(3) 0.0078(3) 0.0197(4) Ru6 0.0268(4) 0.0201(4) 0.0187(4) -0.0006(3) 0.0066(3) 0.0102(4) P1 0.0228(13) 0.0245(13) 0.0132(12) 0.0034(9) 0.0040(10) 0.0127(11) P2 0.0229(13) 0.0233(13) 0.0188(12) 0.0037(10) 0.0071(10) 0.0111(11) C1 0.018(5) 0.034(6) 0.022(5) 0.004(4) -0.004(4) 0.010(4) O1 0.032(4) 0.038(4) 0.030(4) 0.002(3) 0.013(3) 0.015(3) C2 0.028(6) 0.032(6) 0.026(5) 0.004(4) 0.013(4) 0.022(5) O2 0.024(4) 0.034(4) 0.023(4) -0.005(3) -0.005(3) 0.014(3) C3 0.029(6) 0.045(6) 0.025(5) 0.017(4) 0.015(5) 0.028(5) O3 0.020(4) 0.038(4) 0.033(4) -0.006(3) 0.003(3) 0.006(3) C4 0.027(5) 0.043(6) 0.019(5) 0.003(4) 0.003(4) 0.022(5) O4 0.048(4) 0.048(4) 0.038(4) 0.002(3) 0.011(3) 0.032(4) C5 0.032(6) 0.032(6) 0.014(5) -0.004(4) 0.000(4) 0.015(5) O5 0.029(4) 0.063(5) 0.023(4) 0.004(3) 0.003(3) 0.020(4) C6 0.017(5) 0.036(6) 0.026(6) 0.010(4) 0.002(4) 0.002(4) O6 0.033(4) 0.055(5) 0.028(4) 0.006(3) 0.006(3) 0.002(4) C7 0.021(5) 0.035(6) 0.029(5) 0.006(5) 0.007(4) 0.012(5) O7 0.045(4) 0.029(4) 0.048(4) 0.000(3) 0.015(4) 0.006(4) C8 0.037(6) 0.026(5) 0.020(5) 0.001(4) 0.005(5) 0.011(5) O8 0.032(4) 0.041(4) 0.035(4) 0.013(3) 0.013(3) 0.021(3) C9 0.031(13) 0.056(13) 0.041(10) 0.020(11) 0.007(9) 0.034(11) O9 0.078(11) 0.128(12) 0.026(7) 0.041(8) 0.019(7) 0.073(10) C10 0.025(9) 0.030(8) 0.028(12) -0.011(12) 0.001(12) 0.017(7) O10 0.049(6) 0.040(5) 0.059(11) -0.013(11) -0.018(12) 0.027(5) C9B 0.031(13) 0.056(13) 0.041(10) 0.020(11) 0.007(9) 0.034(11) O9B 0.078(11) 0.128(12) 0.026(7) 0.041(8) 0.019(7) 0.073(10) C10B 0.025(9) 0.030(8) 0.028(12) -0.011(12) 0.001(12) 0.017(7) O10B 0.049(6) 0.040(5) 0.059(11) -0.013(11) -0.018(12) 0.027(5) C11 0.032(6) 0.047(7) 0.044(7) 0.001(5) -0.013(5) 0.022(6) O11 0.039(5) 0.071(6) 0.106(7) 0.006(5) -0.018(5) 0.027(5) C12 0.026(6) 0.026(5) 0.029(6) -0.003(4) 0.002(5) 0.010(5) O12 0.047(4) 0.041(4) 0.036(4) -0.011(3) 0.022(3) 0.015(4) C13 0.064(8) 0.038(6) 0.026(6) 0.002(5) 0.028(5) 0.019(6) O13 0.094(7) 0.021(4) 0.075(6) -0.006(4) 0.038(5) -0.002(4) C14 0.019(5) 0.025(5) 0.025(5) -0.005(4) 0.008(4) 0.006(4) O14 0.031(4) 0.044(4) 0.025(4) -0.012(3) -0.001(3) 0.013(3) C15 0.025(4) 0.011(4) 0.013(4) -0.006(3) 0.003(3) 0.010(4) C16 0.025(5) 0.020(5) 0.011(4) 0.001(3) 0.005(4) 0.013(4) C17 0.034(6) 0.027(5) 0.023(5) 0.007(4) 0.007(4) 0.019(5) C18 0.044(6) 0.036(6) 0.022(5) 0.005(4) 0.012(5) 0.026(5) C19 0.056(7) 0.039(6) 0.013(5) -0.002(4) 0.008(5) 0.033(6) C20 0.042(6) 0.033(6) 0.018(5) -0.004(4) 0.001(5) 0.009(5) C21 0.027(5) 0.039(6) 0.014(5) 0.008(4) 0.005(4) 0.018(5) C22 0.033(6) 0.021(5) 0.012(5) 0.002(4) 0.006(4) 0.008(4) C23 0.045(7) 0.032(6) 0.026(5) 0.013(4) 0.019(5) 0.010(5) C24 0.045(7) 0.054(7) 0.040(7) 0.015(5) 0.029(6) 0.012(6) C25 0.064(8) 0.030(6) 0.044(7) 0.010(5) 0.028(6) 0.007(6) C26 0.078(8) 0.037(6) 0.022(5) 0.014(5) 0.023(6) 0.032(6) C27 0.043(6) 0.042(6) 0.029(6) 0.014(5) 0.013(5) 0.020(5) C28 0.020(5) 0.033(5) 0.012(5) 0.001(4) -0.002(4) 0.010(4) C29 0.011(4) 0.033(5) 0.014(5) 0.002(4) -0.001(4) 0.011(4) C30 0.033(6) 0.035(6) 0.021(5) 0.007(4) 0.010(4) 0.028(5) C31 0.041(6) 0.042(6) 0.029(6) -0.004(5) -0.005(5) 0.030(5) C32 0.048(7) 0.061(8) 0.047(7) -0.013(5) -0.002(6) 0.045(6) C33 0.066(8) 0.083(9) 0.036(6) 0.011(6) 0.024(6) 0.065(8) C34 0.042(7) 0.056(7) 0.057(7) 0.018(6) 0.034(6) 0.036(6) C35 0.033(6) 0.035(6) 0.045(6) 0.011(5) 0.016(5) 0.020(5) C36 0.038(6) 0.017(5) 0.019(5) 0.000(4) 0.015(4) 0.011(4) C37 0.049(7) 0.024(6) 0.028(6) -0.002(4) 0.011(5) 0.010(5) C38 0.091(9) 0.019(6) 0.034(6) 0.001(5) 0.021(6) 0.014(6) C39 0.094(10) 0.029(7) 0.053(8) 0.001(6) 0.047(8) 0.001(7) C40 0.054(7) 0.030(6) 0.027(6) -0.011(5) 0.023(5) -0.009(5) C41 0.039(6) 0.032(6) 0.015(5) -0.004(4) 0.011(4) 0.008(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 1.875(9) . ? Ru1 C2 1.889(8) . ? Ru1 C15 2.031(7) . ? Ru1 P2 2.321(2) . ? Ru1 Ru4 2.8515(10) . ? Ru1 Ru2 2.8695(10) . ? Ru1 Ru3 2.9340(10) . ? Ru1 Ru5 2.9417(10) . ? Ru2 C4 1.887(8) . ? Ru2 C3 1.896(9) . ? Ru2 C15 2.032(8) . ? Ru2 P1 2.319(2) . ? Ru2 Ru5 2.8609(10) . ? Ru2 Ru6 2.9101(10) . ? Ru2 Ru3 2.9575(11) . ? Ru3 C5 1.847(9) . ? Ru3 C14 2.049(7) . ? Ru3 C15 2.058(8) . ? Ru3 C29 2.182(7) . ? Ru3 C28 2.190(7) . ? Ru3 Ru6 2.7864(10) . ? Ru3 Ru4 2.9124(11) . ? Ru4 C6 1.872(9) . ? Ru4 C7 1.874(9) . ? Ru4 C8 1.880(9) . ? Ru4 C15 2.063(8) . ? Ru4 Ru5 2.8545(11) . ? Ru4 Ru6 2.9582(10) . ? Ru5 C10B 1.77(3) . ? Ru5 C11 1.863(10) . ? Ru5 C9 1.88(2) . ? Ru5 C9B 1.92(2) . ? Ru5 C10 2.01(2) . ? Ru5 C15 2.038(8) . ? Ru5 Ru6 2.9198(10) . ? Ru6 C13 1.870(10) . ? Ru6 C12 1.878(9) . ? Ru6 C15 2.067(7) . ? Ru6 C14 2.070(8) . ? Ru6 C10 2.41(2) . ? P1 C28 1.772(8) . ? P1 C22 1.817(8) . ? P1 C16 1.840(7) . ? P2 C29 1.801(7) . ? P2 C36 1.822(8) . ? P2 C30 1.852(8) . ? C1 O1 1.163(9) . ? C2 O2 1.159(8) . ? C3 O3 1.147(9) . ? C4 O4 1.155(8) . ? C5 O5 1.166(9) . ? C6 O6 1.139(8) . ? C7 O7 1.171(9) . ? C8 O8 1.159(9) . ? C9 O9 1.18(2) . ? C10 O10 1.15(3) . ? C9B O9B 1.19(2) . ? C10B O10B 1.17(3) . ? C11 O11 1.167(10) . ? C12 O12 1.144(9) . ? C13 O13 1.148(9) . ? C14 O14 1.180(8) . ? C16 C21 1.377(10) . ? C16 C17 1.411(10) . ? C17 C18 1.380(9) . ? C18 C19 1.364(10) . ? C19 C20 1.377(11) . ? C20 C21 1.387(10) . ? C22 C23 1.362(10) . ? C22 C27 1.412(10) . ? C23 C24 1.366(11) . ? C24 C25 1.398(12) . ? C25 C26 1.371(12) . ? C26 C27 1.385(11) . ? C28 C29 1.449(9) . ? C30 C31 1.369(10) . ? C30 C35 1.388(10) . ? C31 C32 1.394(11) . ? C32 C33 1.330(12) . ? C33 C34 1.372(11) . ? C34 C35 1.378(10) . ? C36 C37 1.373(11) . ? C36 C41 1.390(10) . ? C37 C38 1.380(11) . ? C38 C39 1.363(13) . ? C39 C40 1.360(13) . ? C40 C41 1.392(10) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S C7S 1.500(4) . ? C2S C3S 1.3900 . ? C3S C4S 1.3900 . ? C3S C7SC 1.506(6) . ? C4S C5S 1.3900 . ? C5S C6S 1.3900 . ? C1SB C6SB 1.3899(10) . ? C1SB C2SB 1.3903(10) . ? C1SB C7SB 1.500(4) . ? C2SB C3SB 1.3900(10) . ? C3SB C4SB 1.3900(10) . ? C4SB C5SB 1.3899(10) . ? C5SB C6SB 1.3903(10) . ? C6SB C7SD 1.510(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Ru1 C2 90.4(3) . . ? C1 Ru1 C15 128.3(3) . . ? C2 Ru1 C15 125.1(3) . . ? C1 Ru1 P2 92.2(3) . . ? C2 Ru1 P2 104.1(3) . . ? C15 Ru1 P2 110.3(2) . . ? C1 Ru1 Ru4 82.1(2) . . ? C2 Ru1 Ru4 133.8(2) . . ? C15 Ru1 Ru4 46.3(2) . . ? P2 Ru1 Ru4 121.62(6) . . ? C1 Ru1 Ru2 173.2(2) . . ? C2 Ru1 Ru2 95.5(2) . . ? C15 Ru1 Ru2 45.1(2) . . ? P2 Ru1 Ru2 89.62(6) . . ? Ru4 Ru1 Ru2 91.36(3) . . ? C1 Ru1 Ru3 113.3(2) . . ? C2 Ru1 Ru3 155.3(2) . . ? C15 Ru1 Ru3 44.5(2) . . ? P2 Ru1 Ru3 69.58(6) . . ? Ru4 Ru1 Ru3 60.43(2) . . ? Ru2 Ru1 Ru3 61.26(2) . . ? C1 Ru1 Ru5 118.3(3) . . ? C2 Ru1 Ru5 86.2(2) . . ? C15 Ru1 Ru5 43.8(2) . . ? P2 Ru1 Ru5 148.01(6) . . ? Ru4 Ru1 Ru5 59.02(3) . . ? Ru2 Ru1 Ru5 58.97(2) . . ? Ru3 Ru1 Ru5 88.29(3) . . ? C4 Ru2 C3 90.4(3) . . ? C4 Ru2 C15 129.0(3) . . ? C3 Ru2 C15 123.4(3) . . ? C4 Ru2 P1 94.7(3) . . ? C3 Ru2 P1 98.6(2) . . ? C15 Ru2 P1 113.7(2) . . ? C4 Ru2 Ru5 97.7(3) . . ? C3 Ru2 Ru5 98.7(2) . . ? C15 Ru2 Ru5 45.4(2) . . ? P1 Ru2 Ru5 158.57(6) . . ? C4 Ru2 Ru1 156.3(2) . . ? C3 Ru2 Ru1 81.8(2) . . ? C15 Ru2 Ru1 45.1(2) . . ? P1 Ru2 Ru1 108.62(6) . . ? Ru5 Ru2 Ru1 61.78(3) . . ? C4 Ru2 Ru6 89.3(3) . . ? C3 Ru2 Ru6 159.2(2) . . ? C15 Ru2 Ru6 45.2(2) . . ? P1 Ru2 Ru6 102.11(6) . . ? Ru5 Ru2 Ru6 60.78(3) . . ? Ru1 Ru2 Ru6 90.26(3) . . ? C4 Ru2 Ru3 135.9(2) . . ? C3 Ru2 Ru3 131.7(2) . . ? C15 Ru2 Ru3 44.0(2) . . ? P1 Ru2 Ru3 69.66(6) . . ? Ru5 Ru2 Ru3 89.37(3) . . ? Ru1 Ru2 Ru3 60.45(2) . . ? Ru6 Ru2 Ru3 56.70(2) . . ? C5 Ru3 C14 83.5(3) . . ? C5 Ru3 C15 139.8(4) . . ? C14 Ru3 C15 95.4(3) . . ? C5 Ru3 C29 87.3(3) . . ? C14 Ru3 C29 133.2(3) . . ? C15 Ru3 C29 119.7(3) . . ? C5 Ru3 C28 98.9(3) . . ? C14 Ru3 C28 97.8(3) . . ? C15 Ru3 C28 120.9(3) . . ? C29 Ru3 C28 38.7(2) . . ? C5 Ru3 Ru6 118.8(3) . . ? C14 Ru3 Ru6 47.8(2) . . ? C15 Ru3 Ru6 47.63(19) . . ? C29 Ru3 Ru6 151.2(2) . . ? C28 Ru3 Ru6 119.0(2) . . ? C5 Ru3 Ru4 94.8(3) . . ? C14 Ru3 Ru4 95.0(2) . . ? C15 Ru3 Ru4 45.1(2) . . ? C29 Ru3 Ru4 131.61(18) . . ? C28 Ru3 Ru4 162.20(19) . . ? Ru6 Ru3 Ru4 62.50(3) . . ? C5 Ru3 Ru1 125.4(2) . . ? C14 Ru3 Ru1 139.2(2) . . ? C15 Ru3 Ru1 43.79(19) . . ? C29 Ru3 Ru1 81.38(18) . . ? C28 Ru3 Ru1 104.11(19) . . ? Ru6 Ru3 Ru1 91.42(3) . . ? Ru4 Ru3 Ru1 58.38(2) . . ? C5 Ru3 Ru2 176.1(2) . . ? C14 Ru3 Ru2 94.0(2) . . ? C15 Ru3 Ru2 43.3(2) . . ? C29 Ru3 Ru2 92.27(19) . . ? C28 Ru3 Ru2 78.4(2) . . ? Ru6 Ru3 Ru2 60.80(2) . . ? Ru4 Ru3 Ru2 88.42(3) . . ? Ru1 Ru3 Ru2 58.29(2) . . ? C6 Ru4 C7 92.0(4) . . ? C6 Ru4 C8 93.1(3) . . ? C7 Ru4 C8 93.3(4) . . ? C6 Ru4 C15 121.5(3) . . ? C7 Ru4 C15 125.3(3) . . ? C8 Ru4 C15 122.9(3) . . ? C6 Ru4 Ru1 88.9(2) . . ? C7 Ru4 Ru1 167.8(3) . . ? C8 Ru4 Ru1 98.8(2) . . ? C15 Ru4 Ru1 45.40(19) . . ? C6 Ru4 Ru5 85.1(3) . . ? C7 Ru4 Ru5 105.9(3) . . ? C8 Ru4 Ru5 160.8(2) . . ? C15 Ru4 Ru5 45.5(2) . . ? Ru1 Ru4 Ru5 62.07(3) . . ? C6 Ru4 Ru3 147.8(3) . . ? C7 Ru4 Ru3 119.8(2) . . ? C8 Ru4 Ru3 81.0(2) . . ? C15 Ru4 Ru3 45.0(2) . . ? Ru1 Ru4 Ru3 61.19(2) . . ? Ru5 Ru4 Ru3 90.40(3) . . ? C6 Ru4 Ru6 141.0(3) . . ? C7 Ru4 Ru6 82.0(2) . . ? C8 Ru4 Ru6 125.6(2) . . ? C15 Ru4 Ru6 44.29(19) . . ? Ru1 Ru4 Ru6 89.64(3) . . ? Ru5 Ru4 Ru6 60.27(2) . . ? Ru3 Ru4 Ru6 56.66(2) . . ? C10B Ru5 C11 90.5(10) . . ? C10B Ru5 C9 73.7(10) . . ? C11 Ru5 C9 99.4(7) . . ? C10B Ru5 C9B 96.9(10) . . ? C11 Ru5 C9B 82.6(7) . . ? C9 Ru5 C9B 28.7(7) . . ? C10B Ru5 C10 20.6(9) . . ? C11 Ru5 C10 95.6(8) . . ? C9 Ru5 C10 92.6(9) . . ? C9B Ru5 C10 117.3(9) . . ? C10B Ru5 C15 118.9(8) . . ? C11 Ru5 C15 123.1(4) . . ? C9 Ru5 C15 133.7(6) . . ? C9B Ru5 C15 133.1(7) . . ? C10 Ru5 C15 99.8(7) . . ? C10B Ru5 Ru4 103.9(9) . . ? C11 Ru5 Ru4 165.2(3) . . ? C9 Ru5 Ru4 88.3(6) . . ? C9B Ru5 Ru4 98.9(6) . . ? C10 Ru5 Ru4 96.7(7) . . ? C15 Ru5 Ru4 46.2(2) . . ? C10B Ru5 Ru2 116.9(8) . . ? C11 Ru5 Ru2 78.6(3) . . ? C9 Ru5 Ru2 169.1(6) . . ? C9B Ru5 Ru2 141.1(7) . . ? C10 Ru5 Ru2 98.3(7) . . ? C15 Ru5 Ru2 45.2(2) . . ? Ru4 Ru5 Ru2 91.48(3) . . ? C10B Ru5 Ru6 74.4(8) . . ? C11 Ru5 Ru6 120.5(3) . . ? C9 Ru5 Ru6 128.2(6) . . ? C9B Ru5 Ru6 154.7(7) . . ? C10 Ru5 Ru6 54.8(6) . . ? C15 Ru5 Ru6 45.0(2) . . ? Ru4 Ru5 Ru6 61.62(2) . . ? Ru2 Ru5 Ru6 60.44(3) . . ? C10B Ru5 Ru1 160.7(9) . . ? C11 Ru5 Ru1 106.3(3) . . ? C9 Ru5 Ru1 111.8(6) . . ? C9B Ru5 Ru1 94.7(6) . . ? C10 Ru5 Ru1 143.4(6) . . ? C15 Ru5 Ru1 43.6(2) . . ? Ru4 Ru5 Ru1 58.92(2) . . ? Ru2 Ru5 Ru1 59.26(2) . . ? Ru6 Ru5 Ru1 88.66(3) . . ? C13 Ru6 C12 85.8(3) . . ? C13 Ru6 C15 140.3(3) . . ? C12 Ru6 C15 132.1(3) . . ? C13 Ru6 C14 95.4(4) . . ? C12 Ru6 C14 92.2(3) . . ? C15 Ru6 C14 94.5(3) . . ? C13 Ru6 C10 81.3(7) . . ? C12 Ru6 C10 88.8(6) . . ? C15 Ru6 C10 87.3(5) . . ? C14 Ru6 C10 176.4(7) . . ? C13 Ru6 Ru3 129.3(3) . . ? C12 Ru6 Ru3 121.5(3) . . ? C15 Ru6 Ru3 47.4(2) . . ? C14 Ru6 Ru3 47.1(2) . . ? C10 Ru6 Ru3 134.6(5) . . ? C13 Ru6 Ru2 168.1(3) . . ? C12 Ru6 Ru2 87.9(2) . . ? C15 Ru6 Ru2 44.3(2) . . ? C14 Ru6 Ru2 94.9(2) . . ? C10 Ru6 Ru2 88.5(6) . . ? Ru3 Ru6 Ru2 62.51(3) . . ? C13 Ru6 Ru5 115.5(3) . . ? C12 Ru6 Ru5 115.6(3) . . ? C15 Ru6 Ru5 44.3(2) . . ? C14 Ru6 Ru5 138.7(2) . . ? C10 Ru6 Ru5 43.1(5) . . ? Ru3 Ru6 Ru5 91.61(3) . . ? Ru2 Ru6 Ru5 58.78(2) . . ? C13 Ru6 Ru4 96.9(3) . . ? C12 Ru6 Ru4 173.7(3) . . ? C15 Ru6 Ru4 44.2(2) . . ? C14 Ru6 Ru4 93.2(2) . . ? C10 Ru6 Ru4 86.0(5) . . ? Ru3 Ru6 Ru4 60.84(2) . . ? Ru2 Ru6 Ru4 88.45(3) . . ? Ru5 Ru6 Ru4 58.10(3) . . ? C28 P1 C22 108.4(4) . . ? C28 P1 C16 105.0(4) . . ? C22 P1 C16 100.0(3) . . ? C28 P1 Ru2 107.1(3) . . ? C22 P1 Ru2 120.9(3) . . ? C16 P1 Ru2 114.3(3) . . ? C29 P2 C36 106.7(4) . . ? C29 P2 C30 100.8(4) . . ? C36 P2 C30 102.1(4) . . ? C29 P2 Ru1 109.7(3) . . ? C36 P2 Ru1 122.1(3) . . ? C30 P2 Ru1 113.2(3) . . ? O1 C1 Ru1 177.3(7) . . ? O2 C2 Ru1 174.8(7) . . ? O3 C3 Ru2 173.9(7) . . ? O4 C4 Ru2 176.0(7) . . ? O5 C5 Ru3 176.2(8) . . ? O6 C6 Ru4 176.5(8) . . ? O7 C7 Ru4 174.4(7) . . ? O8 C8 Ru4 175.2(7) . . ? O9 C9 Ru5 171.4(19) . . ? O10 C10 Ru5 154.4(16) . . ? O10 C10 Ru6 123.4(13) . . ? Ru5 C10 Ru6 82.1(8) . . ? O9B C9B Ru5 178(2) . . ? O10B C10B Ru5 172.4(19) . . ? O11 C11 Ru5 175.8(9) . . ? O12 C12 Ru6 176.3(8) . . ? O13 C13 Ru6 179.7(9) . . ? O14 C14 Ru3 137.9(7) . . ? O14 C14 Ru6 136.9(6) . . ? Ru3 C14 Ru6 85.1(3) . . ? Ru1 C15 Ru2 89.9(3) . . ? Ru1 C15 Ru5 92.6(3) . . ? Ru2 C15 Ru5 89.3(3) . . ? Ru1 C15 Ru3 91.7(3) . . ? Ru2 C15 Ru3 92.6(3) . . ? Ru5 C15 Ru3 175.3(4) . . ? Ru1 C15 Ru4 88.3(3) . . ? Ru2 C15 Ru4 176.9(4) . . ? Ru5 C15 Ru4 88.2(3) . . ? Ru3 C15 Ru4 89.9(3) . . ? Ru1 C15 Ru6 176.7(5) . . ? Ru2 C15 Ru6 90.5(3) . . ? Ru5 C15 Ru6 90.7(3) . . ? Ru3 C15 Ru6 85.0(3) . . ? Ru4 C15 Ru6 91.5(3) . . ? C21 C16 C17 118.5(7) . . ? C21 C16 P1 125.6(6) . . ? C17 C16 P1 115.9(6) . . ? C18 C17 C16 120.0(8) . . ? C19 C18 C17 120.5(8) . . ? C18 C19 C20 120.2(7) . . ? C19 C20 C21 120.0(8) . . ? C16 C21 C20 120.7(8) . . ? C23 C22 C27 115.9(8) . . ? C23 C22 P1 125.6(7) . . ? C27 C22 P1 118.4(7) . . ? C22 C23 C24 124.1(9) . . ? C23 C24 C25 119.0(10) . . ? C26 C25 C24 119.2(9) . . ? C25 C26 C27 120.2(9) . . ? C26 C27 C22 121.5(9) . . ? C29 C28 P1 125.4(6) . . ? C29 C28 Ru3 70.3(4) . . ? P1 C28 Ru3 100.5(3) . . ? C28 C29 P2 130.3(6) . . ? C28 C29 Ru3 71.0(4) . . ? P2 C29 Ru3 99.1(3) . . ? C31 C30 C35 119.8(8) . . ? C31 C30 P2 120.6(7) . . ? C35 C30 P2 119.4(6) . . ? C30 C31 C32 119.2(9) . . ? C33 C32 C31 120.9(9) . . ? C32 C33 C34 120.5(9) . . ? C33 C34 C35 120.2(9) . . ? C34 C35 C30 119.3(8) . . ? C37 C36 C41 120.1(8) . . ? C37 C36 P2 118.0(7) . . ? C41 C36 P2 121.7(7) . . ? C36 C37 C38 119.3(9) . . ? C39 C38 C37 121.4(10) . . ? C40 C39 C38 119.5(10) . . ? C39 C40 C41 120.9(10) . . ? C36 C41 C40 118.8(9) . . ? C2S C1S C6S 120.0 . . ? C2S C1S C7S 119.3(3) . . ? C6S C1S C7S 120.6(3) . . ? C3S C2S C1S 120.0 . . ? C2S C3S C4S 120.0 . . ? C2S C3S C7SC 119.6(4) . . ? C4S C3S C7SC 120.3(4) . . ? C5S C4S C3S 120.0 . . ? C6S C5S C4S 120.0 . . ? C5S C6S C1S 120.0 . . ? C6SB C1SB C2SB 119.96(15) . . ? C6SB C1SB C7SB 120.6(3) . . ? C2SB C1SB C7SB 119.3(3) . . ? C3SB C2SB C1SB 119.95(14) . . ? C2SB C3SB C4SB 119.99(13) . . ? C5SB C4SB C3SB 120.00(13) . . ? C4SB C5SB C6SB 119.99(13) . . ? C1SB C6SB C5SB 119.94(14) . . ? C1SB C6SB C7SD 120.7(4) . . ? C5SB C6SB C7SD 119.2(4) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.211 _refine_diff_density_min -0.787 _refine_diff_density_rms 0.178 # Attachment 'B915337C_Revised_Structures_2_3_71.cif' # CCDC 681956 data_2 _database_code_depnum_ccdc_archive 'CCDC 681956' #TrackingRef 'B915337C_Revised_Structures_2_3_71.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H22 O12 P2 Ru5' _chemical_formula_sum 'C39 H22 O12 P2 Ru5' _chemical_formula_weight 1249.86 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2(1)/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.339(4) _cell_length_b 17.157(3) _cell_length_c 22.647(4) _cell_angle_alpha 90.00 _cell_angle_beta 118.921(2) _cell_angle_gamma 90.00 _cell_volume 7938(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 26.49 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.092 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4816 _exptl_absorpt_coefficient_mu 2.003 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6450 _exptl_absorpt_correction_T_max 0.8893 _exptl_absorpt_process_details SADABS _exptl_special_details ; The crystal is a two components twin with the unit cell emulate a hexagonal cell. Twinn matrix used in structure refinement 1 0 1 0 -1 0 0 0 -1 The hydrogen atoms that attached to carbon C14, C15, C53 and C54 were refined with distance restraints [DFIX in SHELXL-97] The hydrogen isotropic ADPs were set to 1.2 times of the bonded carbon atoms. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 92158 _diffrn_reflns_av_R_equivalents 0.0501 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.00 _diffrn_reflns_theta_max 26.55 _reflns_number_total 16448 _reflns_number_gt 15001 _reflns_threshold_expression >2sigma(I) _computing_data_collection APEX2 _computing_cell_refinement APEX2 _computing_data_reduction APEX2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics XP _computing_publication_material XCIF _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+13.8327P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16448 _refine_ls_number_parameters 1058 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0359 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.0735 _refine_ls_wR_factor_gt 0.0707 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.09794(2) 0.44177(2) 0.76772(2) 0.02120(10) Uani 1 1 d . . . Ru2 Ru 0.04880(2) 0.31745(2) 0.81366(2) 0.02114(10) Uani 1 1 d . . . Ru3 Ru 0.09489(2) 0.39155(2) 0.93943(2) 0.02228(10) Uani 1 1 d . . . Ru4 Ru 0.13782(2) 0.52178(2) 0.89239(2) 0.02201(10) Uani 1 1 d . . . Ru5 Ru 0.00904(2) 0.47002(2) 0.81795(2) 0.02089(10) Uani 1 1 d . . . P1 P 0.03649(7) 0.36265(8) 0.67770(8) 0.0226(3) Uani 1 1 d . . . P2 P -0.08048(7) 0.39923(7) 0.74190(8) 0.0233(3) Uani 1 1 d . . . C1 C 0.1018(3) 0.5254(3) 0.7134(3) 0.0288(13) Uani 1 1 d . . . C2 C 0.1793(3) 0.3997(3) 0.7837(3) 0.0264(12) Uani 1 1 d . . . C3 C 0.1156(3) 0.2474(3) 0.8232(3) 0.0260(14) Uani 1 1 d . . . C4 C 0.0170(3) 0.2446(3) 0.8547(3) 0.0292(14) Uani 1 1 d . . . C5 C 0.0383(3) 0.3443(3) 0.9708(3) 0.0260(12) Uani 1 1 d . . . C6 C 0.1366(3) 0.4548(3) 1.0178(3) 0.0289(13) Uani 1 1 d . . . C7 C 0.1586(3) 0.3110(3) 0.9726(3) 0.0269(13) Uani 1 1 d . . . C8 C 0.1167(3) 0.5977(3) 0.9410(3) 0.0320(14) Uani 1 1 d . . . C9 C 0.1505(3) 0.6002(3) 0.8420(3) 0.0302(14) Uani 1 1 d . . . C10 C 0.2305(3) 0.5128(3) 0.9512(3) 0.0313(14) Uani 1 1 d . . . C11 C -0.0229(3) 0.5067(3) 0.8760(3) 0.0272(13) Uani 1 1 d . . . C12 C -0.0049(3) 0.5585(3) 0.7634(3) 0.0280(13) Uani 1 1 d . . . C13 C 0.0999(2) 0.4157(3) 0.8542(3) 0.0229(12) Uani 1 1 d . . . C14 C -0.0066(3) 0.2935(3) 0.7020(3) 0.0247(12) Uani 1 1 d D . . H14A H -0.002(3) 0.2393(13) 0.691(3) 0.030 Uiso 1 1 d D . . C15 C -0.0524(3) 0.3077(3) 0.7240(3) 0.0222(11) Uani 1 1 d D . . H15A H -0.075(3) 0.261(2) 0.727(3) 0.027 Uiso 1 1 d D . . C16 C -0.0202(3) 0.4035(3) 0.5965(3) 0.0255(12) Uani 1 1 d . . . C17 C -0.0372(3) 0.4820(3) 0.5883(3) 0.0294(13) Uani 1 1 d . . . H17A H -0.0203 0.5157 0.6264 0.035 Uiso 1 1 calc R . . C18 C -0.0790(3) 0.5109(3) 0.5244(3) 0.0339(14) Uani 1 1 d . . . H18A H -0.0907 0.5644 0.5186 0.041 Uiso 1 1 calc R . . C19 C -0.1032(3) 0.4624(4) 0.4698(3) 0.0360(15) Uani 1 1 d . . . H19A H -0.1314 0.4827 0.4261 0.043 Uiso 1 1 calc R . . C20 C -0.0872(3) 0.3839(4) 0.4774(3) 0.0374(15) Uani 1 1 d . . . H20A H -0.1047 0.3505 0.4391 0.045 Uiso 1 1 calc R . . C21 C -0.0463(3) 0.3547(3) 0.5398(3) 0.0308(13) Uani 1 1 d . . . H21A H -0.0353 0.3009 0.5449 0.037 Uiso 1 1 calc R . . C22 C 0.0875(3) 0.3013(3) 0.6557(3) 0.0239(12) Uani 1 1 d . . . C23 C 0.1195(3) 0.3381(3) 0.6249(3) 0.0307(14) Uani 1 1 d . . . H23A H 0.1115 0.3918 0.6136 0.037 Uiso 1 1 calc R . . C24 C 0.1625(3) 0.2983(4) 0.6105(3) 0.0342(14) Uani 1 1 d . . . H24A H 0.1837 0.3249 0.5895 0.041 Uiso 1 1 calc R . . C25 C 0.1752(3) 0.2205(4) 0.6261(3) 0.0319(14) Uani 1 1 d . . . H25A H 0.2052 0.1932 0.6167 0.038 Uiso 1 1 calc R . . C26 C 0.1432(3) 0.1826(3) 0.6561(3) 0.0324(14) Uani 1 1 d . . . H26A H 0.1514 0.1288 0.6669 0.039 Uiso 1 1 calc R . . C27 C 0.0996(3) 0.2219(3) 0.6704(3) 0.0270(12) Uani 1 1 d . . . H27A H 0.0778 0.1948 0.6903 0.032 Uiso 1 1 calc R . . C28 C -0.1363(3) 0.4403(3) 0.6596(3) 0.0244(12) Uani 1 1 d . . . C29 C -0.1591(3) 0.5167(3) 0.6567(3) 0.0317(14) Uani 1 1 d . . . H29A H -0.1433 0.5474 0.6965 0.038 Uiso 1 1 calc R . . C30 C -0.2051(3) 0.5467(3) 0.5951(4) 0.0430(18) Uani 1 1 d . . . H30A H -0.2213 0.5981 0.5926 0.052 Uiso 1 1 calc R . . C31 C -0.2277(3) 0.5023(4) 0.5371(4) 0.0375(16) Uani 1 1 d . . . H31A H -0.2586 0.5237 0.4949 0.045 Uiso 1 1 calc R . . C32 C -0.2054(3) 0.4274(3) 0.5404(3) 0.0326(14) Uani 1 1 d . . . H32A H -0.2215 0.3970 0.5005 0.039 Uiso 1 1 calc R . . C33 C -0.1596(3) 0.3961(3) 0.6017(3) 0.0284(13) Uani 1 1 d . . . H33A H -0.1444 0.3442 0.6038 0.034 Uiso 1 1 calc R . . C34 C -0.1376(3) 0.3588(3) 0.7682(3) 0.0279(13) Uani 1 1 d . . . C35 C -0.1981(3) 0.3281(3) 0.7209(3) 0.0319(14) Uani 1 1 d . . . H35A H -0.2116 0.3311 0.6741 0.038 Uiso 1 1 calc R . . C36 C -0.2385(3) 0.2929(3) 0.7426(4) 0.0331(14) Uani 1 1 d . . . H36A H -0.2793 0.2714 0.7102 0.040 Uiso 1 1 calc R . . C37 C -0.2208(3) 0.2888(3) 0.8092(3) 0.0333(14) Uani 1 1 d . . . H37A H -0.2489 0.2645 0.8230 0.040 Uiso 1 1 calc R . . C38 C -0.1614(3) 0.3203(3) 0.8570(3) 0.0326(14) Uani 1 1 d . . . H38A H -0.1487 0.3181 0.9036 0.039 Uiso 1 1 calc R . . C39 C -0.1208(3) 0.3553(3) 0.8353(3) 0.0281(13) Uani 1 1 d . . . H39A H -0.0804 0.3773 0.8679 0.034 Uiso 1 1 calc R . . O1 O 0.1059(2) 0.5753(2) 0.6821(2) 0.0320(10) Uani 1 1 d . . . O2 O 0.2288(2) 0.3740(2) 0.7967(2) 0.0359(10) Uani 1 1 d . . . O3 O 0.1588(2) 0.2086(2) 0.8308(2) 0.0330(10) Uani 1 1 d . . . O4 O 0.0010(2) 0.1988(2) 0.8805(2) 0.0367(10) Uani 1 1 d . . . O5 O 0.0058(2) 0.3180(2) 0.9902(2) 0.0337(10) Uani 1 1 d . . . O6 O 0.1638(2) 0.4875(2) 1.0677(2) 0.0399(11) Uani 1 1 d . . . O7 O 0.1929(2) 0.2583(2) 0.9880(2) 0.0318(9) Uani 1 1 d . . . O8 O 0.1032(3) 0.6454(3) 0.9669(3) 0.0463(12) Uani 1 1 d . . . O9 O 0.1616(2) 0.6520(2) 0.8164(2) 0.0404(11) Uani 1 1 d . . . O10 O 0.2850(2) 0.5083(3) 0.9847(2) 0.0422(11) Uani 1 1 d . . . O11 O -0.0415(2) 0.5344(2) 0.9105(2) 0.0357(10) Uani 1 1 d . . . O12 O -0.0131(2) 0.6149(2) 0.7325(2) 0.0327(10) Uani 1 1 d . . . Ru6 Ru 0.40998(2) 0.44022(2) 0.17900(2) 0.02199(10) Uani 1 1 d . . . Ru7 Ru 0.49286(2) 0.46213(2) 0.31687(2) 0.02174(10) Uani 1 1 d . . . Ru8 Ru 0.40402(2) 0.39005(2) 0.35058(2) 0.02338(10) Uani 1 1 d . . . Ru9 Ru 0.36333(2) 0.51702(2) 0.25961(3) 0.02354(10) Uani 1 1 d . . . Ru10 Ru 0.44767(2) 0.31129(2) 0.26854(2) 0.02194(10) Uani 1 1 d . . . P3 P 0.47265(7) 0.35935(8) 0.15252(8) 0.0235(3) Uani 1 1 d . . . P4 P 0.58008(7) 0.38275(7) 0.33540(8) 0.0232(3) Uani 1 1 d . . . C40 C 0.3307(3) 0.4020(3) 0.1113(3) 0.0262(12) Uani 1 1 d . . . C41 C 0.4136(3) 0.5238(3) 0.1241(3) 0.0257(12) Uani 1 1 d . . . C42 C 0.5200(3) 0.5051(3) 0.4035(3) 0.0300(14) Uani 1 1 d . . . C43 C 0.5117(3) 0.5485(3) 0.2766(3) 0.0275(13) Uani 1 1 d . . . C44 C 0.3284(3) 0.3275(4) 0.3196(3) 0.0334(14) Uani 1 1 d . . . C45 C 0.3745(3) 0.4640(3) 0.3921(3) 0.0328(14) Uani 1 1 d . . . C46 C 0.4574(3) 0.3364(3) 0.4342(3) 0.0288(13) Uani 1 1 d . . . C47 C 0.3886(3) 0.6028(3) 0.3210(3) 0.0324(14) Uani 1 1 d . . . C48 C 0.2742(3) 0.5043(3) 0.2391(3) 0.0280(13) Uani 1 1 d . . . C49 C 0.3399(3) 0.5812(4) 0.1841(4) 0.0368(15) Uani 1 1 d . . . C50 C 0.4700(3) 0.2355(3) 0.3368(3) 0.0277(13) Uani 1 1 d . . . C51 C 0.3784(3) 0.2459(3) 0.2093(3) 0.0266(14) Uani 1 1 d . . . C52 C 0.4009(3) 0.4113(3) 0.2608(3) 0.0223(11) Uani 1 1 d . . . C53 C 0.5094(3) 0.2858(3) 0.2167(3) 0.0226(12) Uani 1 1 d D . . H53A H 0.508(3) 0.2314(13) 0.203(3) 0.027 Uiso 1 1 d D . . C54 C 0.5506(3) 0.2953(3) 0.2854(3) 0.0232(12) Uani 1 1 d D . . H54A H 0.570(3) 0.249(2) 0.313(3) 0.028 Uiso 1 1 d D . . C55 C 0.5350(3) 0.4003(3) 0.1342(3) 0.0267(13) Uani 1 1 d . . . C56 C 0.5594(3) 0.3557(3) 0.0994(3) 0.0336(14) Uani 1 1 d . . . H56A H 0.5450 0.3034 0.0871 0.040 Uiso 1 1 calc R . . C57 C 0.6045(3) 0.3877(4) 0.0828(4) 0.0411(16) Uani 1 1 d . . . H57A H 0.6206 0.3571 0.0590 0.049 Uiso 1 1 calc R . . C58 C 0.6264(4) 0.4636(4) 0.1006(4) 0.0470(18) Uani 1 1 d . . . H58A H 0.6567 0.4855 0.0885 0.056 Uiso 1 1 calc R . . C59 C 0.6034(3) 0.5069(4) 0.1363(4) 0.0386(16) Uani 1 1 d . . . H59A H 0.6189 0.5586 0.1497 0.046 Uiso 1 1 calc R . . C60 C 0.5574(3) 0.4757(3) 0.1532(3) 0.0279(13) Uani 1 1 d . . . H60A H 0.5417 0.5063 0.1774 0.033 Uiso 1 1 calc R . . C61 C 0.4213(3) 0.3037(3) 0.0762(3) 0.0298(14) Uani 1 1 d . . . C62 C 0.3937(3) 0.3460(4) 0.0163(3) 0.0379(15) Uani 1 1 d . . . H62A H 0.4076 0.3979 0.0159 0.045 Uiso 1 1 calc R . . C63 C 0.3469(3) 0.3131(4) -0.0419(4) 0.0407(16) Uani 1 1 d . . . H63A H 0.3284 0.3422 -0.0827 0.049 Uiso 1 1 calc R . . C64 C 0.3258(3) 0.2367(4) -0.0419(4) 0.0388(16) Uani 1 1 d . . . H64A H 0.2919 0.2148 -0.0823 0.047 Uiso 1 1 calc R . . C65 C 0.3540(3) 0.1936(4) 0.0161(4) 0.0367(15) Uani 1 1 d . . . H65A H 0.3411 0.1410 0.0158 0.044 Uiso 1 1 calc R . . C66 C 0.4020(3) 0.2276(4) 0.0761(3) 0.0310(13) Uani 1 1 d . . . H66A H 0.4214 0.1981 0.1167 0.037 Uiso 1 1 calc R . . C67 C 0.6297(3) 0.3357(3) 0.4173(3) 0.0263(13) Uani 1 1 d . . . C68 C 0.6209(3) 0.3506(3) 0.4728(3) 0.0292(13) Uani 1 1 d . . . H68A H 0.5892 0.3877 0.4693 0.035 Uiso 1 1 calc R . . C69 C 0.6579(3) 0.3120(3) 0.5328(3) 0.0342(14) Uani 1 1 d . . . H69A H 0.6521 0.3233 0.5707 0.041 Uiso 1 1 calc R . . C70 C 0.7034(3) 0.2568(3) 0.5382(3) 0.0302(13) Uani 1 1 d . . . H70A H 0.7273 0.2286 0.5791 0.036 Uiso 1 1 calc R . . C71 C 0.7142(3) 0.2425(3) 0.4844(3) 0.0335(14) Uani 1 1 d . . . H71A H 0.7463 0.2055 0.4886 0.040 Uiso 1 1 calc R . . C72 C 0.6782(3) 0.2822(3) 0.4243(3) 0.0303(13) Uani 1 1 d . . . H72A H 0.6863 0.2732 0.3875 0.036 Uiso 1 1 calc R . . C73 C 0.6437(3) 0.4218(3) 0.3179(3) 0.0241(12) Uani 1 1 d . . . C74 C 0.6669(3) 0.4979(3) 0.3401(3) 0.0311(14) Uani 1 1 d . . . H74A H 0.6487 0.5282 0.3621 0.037 Uiso 1 1 calc R . . C75 C 0.7162(3) 0.5283(3) 0.3297(4) 0.0370(16) Uani 1 1 d . . . H75A H 0.7310 0.5800 0.3439 0.044 Uiso 1 1 calc R . . C76 C 0.7439(3) 0.4850(4) 0.2994(4) 0.0361(15) Uani 1 1 d . . . H76A H 0.7785 0.5062 0.2937 0.043 Uiso 1 1 calc R . . C77 C 0.7218(3) 0.4110(3) 0.2771(3) 0.0347(14) Uani 1 1 d . . . H77A H 0.7411 0.3811 0.2560 0.042 Uiso 1 1 calc R . . C78 C 0.6714(3) 0.3796(3) 0.2854(3) 0.0317(14) Uani 1 1 d . . . H78A H 0.6555 0.3289 0.2687 0.038 Uiso 1 1 calc R . . O40 O 0.2813(2) 0.3771(2) 0.0727(2) 0.0358(10) Uani 1 1 d . . . O41 O 0.4143(2) 0.5730(2) 0.0906(2) 0.0352(10) Uani 1 1 d . . . O42 O 0.5347(2) 0.5390(2) 0.4523(2) 0.0358(10) Uani 1 1 d . . . O43 O 0.5242(2) 0.6046(2) 0.2579(2) 0.0314(10) Uani 1 1 d . . . O44 O 0.2817(2) 0.2909(3) 0.2970(2) 0.0464(12) Uani 1 1 d . . . O45 O 0.3554(2) 0.5056(3) 0.4190(2) 0.0411(11) Uani 1 1 d . . . O46 O 0.4883(2) 0.3058(2) 0.4848(2) 0.0344(10) Uani 1 1 d . . . O47 O 0.4062(2) 0.6555(3) 0.3562(3) 0.0434(12) Uani 1 1 d . . . O48 O 0.2219(2) 0.4935(2) 0.2298(2) 0.0377(11) Uani 1 1 d . . . O49 O 0.3187(3) 0.6240(3) 0.1404(3) 0.0624(17) Uani 1 1 d . . . O50 O 0.4811(2) 0.1870(2) 0.3752(2) 0.0388(11) Uani 1 1 d . . . O51 O 0.3344(2) 0.2094(2) 0.1741(3) 0.0401(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0163(2) 0.01214(19) 0.0300(2) 0.00019(17) 0.00713(19) -0.00002(15) Ru2 0.0171(2) 0.01092(18) 0.0301(2) 0.00028(16) 0.00722(19) -0.00039(15) Ru3 0.0175(2) 0.0144(2) 0.0293(2) 0.00008(17) 0.00685(19) -0.00074(15) Ru4 0.0165(2) 0.01288(19) 0.0307(3) -0.00137(16) 0.00674(19) -0.00173(15) Ru5 0.0154(2) 0.01144(18) 0.0301(2) -0.00082(16) 0.00648(18) -0.00004(14) P1 0.0191(7) 0.0128(6) 0.0311(8) -0.0007(5) 0.0083(6) 0.0009(5) P2 0.0172(6) 0.0134(6) 0.0337(8) -0.0020(5) 0.0077(6) -0.0010(5) C1 0.020(3) 0.017(3) 0.039(3) -0.002(2) 0.006(3) 0.001(2) C2 0.024(3) 0.014(2) 0.038(3) 0.003(2) 0.013(3) 0.000(2) C3 0.024(3) 0.015(3) 0.032(3) -0.001(2) 0.009(3) -0.005(2) C4 0.022(3) 0.017(3) 0.036(3) -0.012(2) 0.004(3) -0.003(2) C5 0.021(3) 0.019(3) 0.033(3) 0.000(2) 0.009(3) 0.004(2) C6 0.026(3) 0.021(3) 0.039(4) 0.006(3) 0.015(3) 0.001(2) C7 0.025(3) 0.022(3) 0.028(3) -0.001(2) 0.009(2) -0.005(2) C8 0.025(3) 0.025(3) 0.037(4) -0.004(3) 0.007(3) -0.007(2) C9 0.026(3) 0.021(3) 0.037(3) -0.008(2) 0.010(3) 0.000(2) C10 0.024(3) 0.022(3) 0.040(4) 0.000(2) 0.009(3) -0.004(2) C11 0.018(3) 0.017(3) 0.037(3) 0.001(2) 0.005(3) -0.005(2) C12 0.018(3) 0.018(3) 0.039(3) -0.004(2) 0.007(3) 0.000(2) C13 0.015(2) 0.011(2) 0.035(3) -0.001(2) 0.006(2) 0.0024(19) C14 0.018(3) 0.017(2) 0.028(3) 0.000(2) 0.003(2) 0.001(2) C15 0.017(3) 0.018(2) 0.024(3) 0.001(2) 0.003(2) -0.001(2) C16 0.018(3) 0.023(3) 0.032(3) 0.004(2) 0.009(2) 0.000(2) C17 0.021(3) 0.021(3) 0.034(3) 0.000(2) 0.003(2) -0.002(2) C18 0.029(3) 0.020(3) 0.047(4) 0.004(3) 0.014(3) 0.003(2) C19 0.026(3) 0.039(3) 0.027(3) 0.008(3) 0.000(3) 0.001(3) C20 0.031(3) 0.033(3) 0.039(4) -0.004(3) 0.009(3) -0.002(3) C21 0.030(3) 0.022(3) 0.035(3) 0.002(2) 0.011(3) 0.000(2) C22 0.024(3) 0.016(2) 0.026(3) -0.005(2) 0.008(2) -0.002(2) C23 0.028(3) 0.020(3) 0.045(4) -0.001(2) 0.018(3) -0.003(2) C24 0.027(3) 0.031(3) 0.044(4) -0.007(3) 0.017(3) -0.008(2) C25 0.018(3) 0.032(3) 0.039(4) -0.009(3) 0.008(3) 0.002(2) C26 0.025(3) 0.025(3) 0.041(4) 0.002(3) 0.012(3) 0.006(2) C27 0.022(3) 0.020(3) 0.033(3) 0.002(2) 0.009(3) 0.000(2) C28 0.015(2) 0.017(2) 0.033(3) 0.001(2) 0.006(2) -0.0002(19) C29 0.020(3) 0.019(3) 0.043(4) -0.006(2) 0.005(3) -0.001(2) C30 0.030(3) 0.020(3) 0.051(4) -0.002(3) -0.002(3) 0.005(2) C31 0.026(3) 0.025(3) 0.043(4) 0.002(3) 0.002(3) 0.003(3) C32 0.021(3) 0.030(3) 0.037(3) -0.007(3) 0.007(3) -0.005(2) C33 0.020(3) 0.021(3) 0.038(3) -0.003(2) 0.009(3) -0.005(2) C34 0.020(3) 0.013(2) 0.048(4) -0.003(2) 0.015(3) 0.003(2) C35 0.020(3) 0.022(3) 0.044(4) -0.003(2) 0.008(3) -0.003(2) C36 0.020(3) 0.022(3) 0.052(4) -0.004(3) 0.013(3) -0.003(2) C37 0.028(3) 0.022(3) 0.053(4) -0.002(3) 0.021(3) -0.005(2) C38 0.031(3) 0.028(3) 0.037(4) -0.001(3) 0.015(3) -0.005(2) C39 0.022(3) 0.022(3) 0.035(3) 0.000(2) 0.009(3) -0.002(2) O1 0.032(2) 0.021(2) 0.042(3) 0.0062(18) 0.017(2) 0.0002(17) O2 0.025(2) 0.032(2) 0.048(3) 0.006(2) 0.016(2) 0.0079(18) O3 0.026(2) 0.022(2) 0.047(3) 0.0011(19) 0.014(2) 0.0081(17) O4 0.046(3) 0.0178(19) 0.048(3) 0.0000(18) 0.024(2) -0.0088(18) O5 0.028(2) 0.030(2) 0.042(3) 0.0026(19) 0.016(2) -0.0044(18) O6 0.040(3) 0.032(2) 0.036(3) -0.008(2) 0.009(2) -0.0090(19) O7 0.026(2) 0.024(2) 0.039(2) 0.0024(18) 0.0102(19) 0.0052(17) O8 0.055(3) 0.027(2) 0.057(3) -0.015(2) 0.027(3) 0.000(2) O9 0.044(3) 0.020(2) 0.048(3) 0.0059(19) 0.015(2) -0.0075(18) O10 0.020(2) 0.051(3) 0.043(3) 0.009(2) 0.005(2) 0.000(2) O11 0.036(2) 0.030(2) 0.045(3) -0.0028(19) 0.023(2) 0.0043(18) O12 0.030(2) 0.019(2) 0.044(3) 0.0065(18) 0.013(2) 0.0042(16) Ru6 0.0171(2) 0.01330(19) 0.0304(2) 0.00066(16) 0.00741(19) 0.00030(15) Ru7 0.0164(2) 0.01226(18) 0.0311(2) -0.00074(17) 0.00712(19) -0.00001(15) Ru8 0.0184(2) 0.0159(2) 0.0313(3) 0.00093(17) 0.0084(2) 0.00042(16) Ru9 0.0187(2) 0.0135(2) 0.0341(3) 0.00081(17) 0.0093(2) 0.00206(15) Ru10 0.0177(2) 0.01102(18) 0.0322(3) -0.00019(17) 0.00814(19) -0.00010(15) P3 0.0183(7) 0.0151(6) 0.0310(8) -0.0004(6) 0.0071(6) -0.0001(5) P4 0.0170(6) 0.0142(6) 0.0337(8) -0.0009(6) 0.0085(6) 0.0000(5) C40 0.022(3) 0.020(3) 0.035(3) 0.006(2) 0.013(3) 0.003(2) C41 0.013(2) 0.022(3) 0.035(3) -0.007(2) 0.006(2) 0.001(2) C42 0.019(3) 0.019(3) 0.043(4) 0.001(3) 0.008(3) 0.001(2) C43 0.019(3) 0.020(3) 0.032(3) -0.005(2) 0.003(2) 0.006(2) C44 0.032(3) 0.038(3) 0.030(3) 0.002(3) 0.015(3) -0.003(3) C45 0.024(3) 0.025(3) 0.038(4) 0.003(3) 0.007(3) -0.001(2) C46 0.025(3) 0.019(3) 0.038(4) 0.001(2) 0.012(3) 0.002(2) C47 0.023(3) 0.022(3) 0.047(4) -0.001(3) 0.013(3) 0.003(2) C48 0.023(3) 0.015(3) 0.039(4) 0.001(2) 0.010(3) 0.005(2) C49 0.043(4) 0.026(3) 0.048(4) 0.008(3) 0.027(3) 0.012(3) C50 0.027(3) 0.020(3) 0.035(3) 0.001(2) 0.015(3) 0.002(2) C51 0.027(3) 0.014(3) 0.032(3) 0.001(2) 0.010(3) 0.003(2) C52 0.019(3) 0.014(2) 0.033(3) -0.001(2) 0.012(2) 0.0021(19) C53 0.020(3) 0.010(2) 0.035(3) 0.000(2) 0.011(2) 0.0019(19) C54 0.018(3) 0.015(2) 0.032(3) 0.005(2) 0.008(2) 0.0027(19) C55 0.021(3) 0.019(3) 0.037(3) 0.005(2) 0.011(3) 0.004(2) C56 0.034(3) 0.024(3) 0.043(4) 0.000(3) 0.018(3) 0.006(2) C57 0.038(4) 0.041(4) 0.057(4) 0.006(3) 0.033(4) 0.004(3) C58 0.042(4) 0.032(3) 0.076(6) 0.008(3) 0.037(4) 0.000(3) C59 0.032(3) 0.025(3) 0.062(5) 0.004(3) 0.025(3) 0.002(2) C60 0.021(3) 0.024(3) 0.041(4) 0.003(2) 0.017(3) 0.005(2) C61 0.022(3) 0.024(3) 0.038(3) -0.004(2) 0.009(3) 0.002(2) C62 0.029(3) 0.030(3) 0.042(4) 0.002(3) 0.008(3) 0.004(2) C63 0.031(3) 0.044(4) 0.040(4) -0.003(3) 0.011(3) 0.006(3) C64 0.018(3) 0.054(4) 0.035(4) -0.014(3) 0.005(3) -0.003(3) C65 0.026(3) 0.034(3) 0.045(4) -0.015(3) 0.013(3) -0.011(3) C66 0.020(3) 0.034(3) 0.031(3) -0.008(3) 0.006(3) -0.006(2) C67 0.015(3) 0.017(2) 0.035(3) -0.001(2) 0.003(2) 0.000(2) C68 0.022(3) 0.024(3) 0.034(3) 0.002(2) 0.008(3) 0.003(2) C69 0.030(3) 0.030(3) 0.035(4) 0.000(3) 0.010(3) 0.002(2) C70 0.026(3) 0.019(3) 0.031(3) 0.003(2) 0.002(3) -0.001(2) C71 0.026(3) 0.016(3) 0.044(4) -0.001(2) 0.005(3) 0.006(2) C72 0.029(3) 0.023(3) 0.036(3) -0.001(2) 0.014(3) 0.006(2) C73 0.016(3) 0.018(2) 0.029(3) 0.000(2) 0.003(2) 0.000(2) C74 0.023(3) 0.017(3) 0.043(4) -0.002(2) 0.008(3) 0.002(2) C75 0.021(3) 0.020(3) 0.057(4) 0.003(3) 0.008(3) -0.004(2) C76 0.022(3) 0.028(3) 0.055(4) 0.003(3) 0.016(3) -0.001(2) C77 0.027(3) 0.025(3) 0.046(4) 0.004(3) 0.013(3) 0.005(2) C78 0.024(3) 0.017(3) 0.047(4) 0.002(2) 0.011(3) 0.004(2) O40 0.019(2) 0.034(2) 0.042(3) 0.000(2) 0.006(2) -0.0039(17) O41 0.034(2) 0.022(2) 0.042(3) 0.0093(19) 0.013(2) -0.0006(17) O42 0.034(2) 0.029(2) 0.037(3) -0.006(2) 0.012(2) 0.0027(18) O43 0.031(2) 0.0146(19) 0.043(3) -0.0021(17) 0.013(2) -0.0042(16) O44 0.034(3) 0.053(3) 0.042(3) 0.001(2) 0.009(2) -0.022(2) O45 0.043(3) 0.038(2) 0.041(3) -0.003(2) 0.018(2) 0.014(2) O46 0.030(2) 0.033(2) 0.038(3) 0.0063(19) 0.014(2) 0.0045(18) O47 0.033(2) 0.027(2) 0.059(3) -0.014(2) 0.013(2) -0.0024(19) O48 0.022(2) 0.024(2) 0.058(3) -0.004(2) 0.012(2) 0.0003(16) O49 0.091(4) 0.045(3) 0.073(4) 0.032(3) 0.058(4) 0.041(3) O50 0.047(3) 0.024(2) 0.044(3) 0.009(2) 0.021(2) 0.0092(19) O51 0.029(2) 0.028(2) 0.055(3) -0.006(2) 0.014(2) -0.0090(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C2 1.895(6) . ? Ru1 C1 1.921(6) . ? Ru1 C13 1.989(6) . ? Ru1 P1 2.2864(15) . ? Ru1 Ru2 2.8464(7) . ? Ru1 Ru5 2.8492(8) . ? Ru1 Ru4 2.8603(8) . ? Ru2 C3 1.896(6) . ? Ru2 C4 1.909(7) . ? Ru2 C13 2.011(5) . ? Ru2 C14 2.253(6) . ? Ru2 C15 2.257(5) . ? Ru2 Ru5 2.7946(7) . ? Ru2 Ru3 2.8147(8) . ? Ru3 C7 1.898(6) . ? Ru3 C6 1.900(6) . ? Ru3 C5 1.954(6) . ? Ru3 C13 2.031(6) . ? Ru3 Ru5 2.8397(7) . ? Ru3 Ru4 2.8572(7) . ? Ru4 C9 1.877(7) . ? Ru4 C8 1.918(7) . ? Ru4 C10 1.920(6) . ? Ru4 C13 2.026(5) . ? Ru4 Ru5 2.7863(7) . ? Ru5 C12 1.884(6) . ? Ru5 C11 1.905(7) . ? Ru5 C13 2.087(5) . ? Ru5 P2 2.3078(15) . ? P1 C14 1.804(6) . ? P1 C16 1.809(6) . ? P1 C22 1.829(6) . ? P2 C15 1.821(6) . ? P2 C28 1.823(6) . ? P2 C34 1.839(6) . ? C1 O1 1.144(7) . ? C2 O2 1.135(7) . ? C3 O3 1.150(7) . ? C4 O4 1.144(8) . ? C5 O5 1.137(7) . ? C6 O6 1.140(8) . ? C7 O7 1.145(7) . ? C8 O8 1.136(8) . ? C9 O9 1.158(7) . ? C10 O10 1.126(7) . ? C11 O11 1.162(8) . ? C12 O12 1.154(7) . ? C14 C15 1.404(8) . ? C16 C17 1.390(8) . ? C16 C21 1.401(8) . ? C17 C18 1.389(9) . ? C18 C19 1.365(9) . ? C19 C20 1.387(9) . ? C20 C21 1.362(9) . ? C22 C27 1.397(7) . ? C22 C23 1.397(9) . ? C23 C24 1.377(9) . ? C24 C25 1.377(8) . ? C25 C26 1.389(9) . ? C26 C27 1.383(9) . ? C28 C33 1.379(8) . ? C28 C29 1.405(7) . ? C29 C30 1.383(9) . ? C30 C31 1.383(10) . ? C31 C32 1.374(8) . ? C32 C33 1.387(8) . ? C34 C39 1.375(9) . ? C34 C35 1.400(8) . ? C35 C36 1.394(9) . ? C36 C37 1.359(9) . ? C37 C38 1.391(8) . ? C38 C39 1.396(9) . ? Ru6 C40 1.860(6) . ? Ru6 C41 1.927(6) . ? Ru6 C52 2.026(6) . ? Ru6 P3 2.2961(16) . ? Ru6 Ru7 2.7912(8) . ? Ru6 Ru10 2.8379(7) . ? Ru6 Ru9 2.8595(7) . ? Ru7 C42 1.896(7) . ? Ru7 C43 1.899(6) . ? Ru7 C52 2.084(5) . ? Ru7 P4 2.3127(15) . ? Ru7 Ru10 2.8091(7) . ? Ru7 Ru9 2.8134(8) . ? Ru7 Ru8 2.8182(7) . ? Ru8 C44 1.887(6) . ? Ru8 C45 1.896(7) . ? Ru8 C46 1.924(6) . ? Ru8 C52 2.032(6) . ? Ru8 Ru9 2.8284(7) . ? Ru8 Ru10 2.8542(7) . ? Ru9 C49 1.879(7) . ? Ru9 C47 1.910(6) . ? Ru9 C48 1.912(6) . ? Ru9 C52 2.009(5) . ? Ru10 C50 1.890(6) . ? Ru10 C51 1.891(6) . ? Ru10 C52 1.995(5) . ? Ru10 C54 2.259(5) . ? Ru10 C53 2.298(6) . ? P3 C53 1.799(5) . ? P3 C61 1.825(6) . ? P3 C55 1.833(6) . ? P4 C54 1.803(6) . ? P4 C67 1.832(6) . ? P4 C73 1.837(6) . ? C40 O40 1.140(7) . ? C41 O41 1.140(7) . ? C42 O42 1.144(8) . ? C43 O43 1.145(7) . ? C44 O44 1.141(7) . ? C45 O45 1.158(8) . ? C46 O46 1.144(7) . ? C47 O47 1.144(7) . ? C48 O48 1.150(7) . ? C49 O49 1.136(8) . ? C50 O50 1.139(7) . ? C51 O51 1.136(7) . ? C53 C54 1.387(8) . ? C55 C60 1.383(8) . ? C55 C56 1.403(9) . ? C56 C57 1.392(9) . ? C57 C58 1.385(9) . ? C58 C59 1.384(10) . ? C59 C60 1.409(9) . ? C61 C66 1.381(8) . ? C61 C62 1.392(9) . ? C62 C63 1.363(9) . ? C63 C64 1.399(10) . ? C64 C65 1.368(10) . ? C65 C66 1.403(8) . ? C67 C68 1.392(9) . ? C67 C72 1.406(8) . ? C68 C69 1.377(9) . ? C69 C70 1.385(8) . ? C70 C71 1.380(9) . ? C71 C72 1.385(8) . ? C73 C78 1.395(9) . ? C73 C74 1.409(7) . ? C74 C75 1.383(9) . ? C75 C76 1.368(10) . ? C76 C77 1.371(8) . ? C77 C78 1.387(9) . ? 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 C2 Ru1 C1 93.1(2) . . ? C2 Ru1 C13 100.5(2) . . ? C1 Ru1 C13 144.4(2) . . ? C2 Ru1 P1 94.77(18) . . ? C1 Ru1 P1 94.36(18) . . ? C13 Ru1 P1 116.76(15) . . ? C2 Ru1 Ru2 100.86(16) . . ? C1 Ru1 Ru2 161.10(17) . . ? C13 Ru1 Ru2 44.96(14) . . ? P1 Ru1 Ru2 72.01(4) . . ? C2 Ru1 Ru5 147.57(19) . . ? C1 Ru1 Ru5 113.40(18) . . ? C13 Ru1 Ru5 47.06(14) . . ? P1 Ru1 Ru5 101.14(4) . . ? Ru2 Ru1 Ru5 58.768(17) . . ? C2 Ru1 Ru4 100.14(19) . . ? C1 Ru1 Ru4 100.36(18) . . ? C13 Ru1 Ru4 45.09(14) . . ? P1 Ru1 Ru4 158.35(4) . . ? Ru2 Ru1 Ru4 89.72(2) . . ? Ru5 Ru1 Ru4 58.420(18) . . ? C3 Ru2 C4 91.2(3) . . ? C3 Ru2 C13 101.9(2) . . ? C4 Ru2 C13 127.6(2) . . ? C3 Ru2 C14 90.4(2) . . ? C4 Ru2 C14 106.3(2) . . ? C13 Ru2 C14 123.9(2) . . ? C3 Ru2 C15 120.1(2) . . ? C4 Ru2 C15 84.6(2) . . ? C13 Ru2 C15 127.19(19) . . ? C14 Ru2 C15 36.3(2) . . ? C3 Ru2 Ru5 149.11(16) . . ? C4 Ru2 Ru5 112.48(18) . . ? C13 Ru2 Ru5 48.14(14) . . ? C14 Ru2 Ru5 100.95(13) . . ? C15 Ru2 Ru5 83.11(13) . . ? C3 Ru2 Ru3 106.25(19) . . ? C4 Ru2 Ru3 81.42(17) . . ? C13 Ru2 Ru3 46.15(18) . . ? C14 Ru2 Ru3 161.72(14) . . ? C15 Ru2 Ru3 131.70(15) . . ? Ru5 Ru2 Ru3 60.827(16) . . ? C3 Ru2 Ru1 93.56(18) . . ? C4 Ru2 Ru1 171.43(17) . . ? C13 Ru2 Ru1 44.32(18) . . ? C14 Ru2 Ru1 80.79(14) . . ? C15 Ru2 Ru1 99.13(14) . . ? Ru5 Ru2 Ru1 60.667(19) . . ? Ru3 Ru2 Ru1 90.41(2) . . ? C7 Ru3 C6 95.5(2) . . ? C7 Ru3 C5 95.3(2) . . ? C6 Ru3 C5 91.6(2) . . ? C7 Ru3 C13 97.6(2) . . ? C6 Ru3 C13 122.2(2) . . ? C5 Ru3 C13 142.2(2) . . ? C7 Ru3 Ru2 85.12(18) . . ? C6 Ru3 Ru2 167.54(18) . . ? C5 Ru3 Ru2 100.73(17) . . ? C13 Ru3 Ru2 45.58(14) . . ? C7 Ru3 Ru5 141.21(18) . . ? C6 Ru3 Ru5 115.94(17) . . ? C5 Ru3 Ru5 105.33(16) . . ? C13 Ru3 Ru5 47.21(14) . . ? Ru2 Ru3 Ru5 59.236(19) . . ? C7 Ru3 Ru4 111.65(18) . . ? C6 Ru3 Ru4 77.75(18) . . ? C5 Ru3 Ru4 151.73(15) . . ? C13 Ru3 Ru4 45.16(14) . . ? Ru2 Ru3 Ru4 90.42(2) . . ? Ru5 Ru3 Ru4 58.562(18) . . ? C9 Ru4 C8 91.3(3) . . ? C9 Ru4 C10 91.3(3) . . ? C8 Ru4 C10 99.9(3) . . ? C9 Ru4 C13 123.3(3) . . ? C8 Ru4 C13 132.4(3) . . ? C10 Ru4 C13 109.7(2) . . ? C9 Ru4 Ru5 107.53(18) . . ? C8 Ru4 Ru5 93.59(18) . . ? C10 Ru4 Ru5 156.56(17) . . ? C13 Ru4 Ru5 48.27(14) . . ? C9 Ru4 Ru3 166.77(18) . . ? C8 Ru4 Ru3 94.78(19) . . ? C10 Ru4 Ru3 99.16(18) . . ? C13 Ru4 Ru3 45.30(18) . . ? Ru5 Ru4 Ru3 60.406(17) . . ? C9 Ru4 Ru1 79.36(18) . . ? C8 Ru4 Ru1 147.33(18) . . ? C10 Ru4 Ru1 111.5(2) . . ? C13 Ru4 Ru1 44.05(18) . . ? Ru5 Ru4 Ru1 60.592(16) . . ? Ru3 Ru4 Ru1 89.27(2) . . ? C12 Ru5 C11 100.7(2) . . ? C12 Ru5 C13 116.0(2) . . ? C11 Ru5 C13 122.6(2) . . ? C12 Ru5 P2 97.33(17) . . ? C11 Ru5 P2 99.99(17) . . ? C13 Ru5 P2 116.06(14) . . ? C12 Ru5 Ru4 86.20(17) . . ? C11 Ru5 Ru4 98.35(16) . . ? C13 Ru5 Ru4 46.44(14) . . ? P2 Ru5 Ru4 160.32(4) . . ? C12 Ru5 Ru2 133.38(19) . . ? C11 Ru5 Ru2 125.49(17) . . ? C13 Ru5 Ru2 45.89(14) . . ? P2 Ru5 Ru2 71.16(4) . . ? Ru4 Ru5 Ru2 92.317(19) . . ? C12 Ru5 Ru3 146.59(17) . . ? C11 Ru5 Ru3 79.41(17) . . ? C13 Ru5 Ru3 45.59(17) . . ? P2 Ru5 Ru3 115.69(4) . . ? Ru4 Ru5 Ru3 61.033(17) . . ? Ru2 Ru5 Ru3 59.936(17) . . ? C12 Ru5 Ru1 78.65(19) . . ? C11 Ru5 Ru1 159.33(16) . . ? C13 Ru5 Ru1 44.26(17) . . ? P2 Ru5 Ru1 100.59(5) . . ? Ru4 Ru5 Ru1 60.99(2) . . ? Ru2 Ru5 Ru1 60.565(16) . . ? Ru3 Ru5 Ru1 89.84(2) . . ? C14 P1 C16 108.8(3) . . ? C14 P1 C22 103.7(3) . . ? C16 P1 C22 101.5(3) . . ? C14 P1 Ru1 108.7(2) . . ? C16 P1 Ru1 120.78(19) . . ? C22 P1 Ru1 111.99(18) . . ? C15 P2 C28 105.2(3) . . ? C15 P2 C34 98.2(2) . . ? C28 P2 C34 101.9(3) . . ? C15 P2 Ru5 109.09(17) . . ? C28 P2 Ru5 120.06(18) . . ? C34 P2 Ru5 119.5(2) . . ? O1 C1 Ru1 178.1(5) . . ? O2 C2 Ru1 176.5(6) . . ? O3 C3 Ru2 175.8(5) . . ? O4 C4 Ru2 176.4(5) . . ? O5 C5 Ru3 178.5(5) . . ? O6 C6 Ru3 174.6(5) . . ? O7 C7 Ru3 173.8(5) . . ? O8 C8 Ru4 176.2(6) . . ? O9 C9 Ru4 173.8(5) . . ? O10 C10 Ru4 178.6(6) . . ? O11 C11 Ru5 175.1(5) . . ? O12 C12 Ru5 176.7(5) . . ? Ru1 C13 Ru2 90.7(2) . . ? Ru1 C13 Ru4 90.9(2) . . ? Ru2 C13 Ru4 171.1(3) . . ? Ru1 C13 Ru3 175.8(3) . . ? Ru2 C13 Ru3 88.3(2) . . ? Ru4 C13 Ru3 89.5(2) . . ? Ru1 C13 Ru5 88.7(2) . . ? Ru2 C13 Ru5 86.0(2) . . ? Ru4 C13 Ru5 85.28(18) . . ? Ru3 C13 Ru5 87.2(2) . . ? C15 C14 P1 128.9(4) . . ? C15 C14 Ru2 72.0(3) . . ? P1 C14 Ru2 96.9(2) . . ? C14 C15 P2 130.3(4) . . ? C14 C15 Ru2 71.7(3) . . ? P2 C15 Ru2 93.9(2) . . ? C17 C16 C21 119.2(5) . . ? C17 C16 P1 122.1(5) . . ? C21 C16 P1 118.7(4) . . ? C18 C17 C16 119.7(6) . . ? C19 C18 C17 120.1(5) . . ? C18 C19 C20 120.7(6) . . ? C21 C20 C19 119.8(6) . . ? C20 C21 C16 120.4(5) . . ? C27 C22 C23 117.6(5) . . ? C27 C22 P1 125.5(5) . . ? C23 C22 P1 116.8(4) . . ? C24 C23 C22 121.5(5) . . ? C23 C24 C25 120.6(6) . . ? C24 C25 C26 118.8(6) . . ? C27 C26 C25 121.0(6) . . ? C26 C27 C22 120.5(6) . . ? C33 C28 C29 120.2(5) . . ? C33 C28 P2 121.2(4) . . ? C29 C28 P2 118.4(5) . . ? C30 C29 C28 119.0(6) . . ? C31 C30 C29 120.5(6) . . ? C32 C31 C30 120.1(6) . . ? C31 C32 C33 120.4(6) . . ? C28 C33 C32 119.8(5) . . ? C39 C34 C35 118.2(6) . . ? C39 C34 P2 120.7(4) . . ? C35 C34 P2 121.0(5) . . ? C36 C35 C34 119.8(6) . . ? C37 C36 C35 121.3(6) . . ? C36 C37 C38 119.8(6) . . ? C37 C38 C39 119.0(6) . . ? C34 C39 C38 121.8(5) . . ? C40 Ru6 C41 93.9(2) . . ? C40 Ru6 C52 99.5(2) . . ? C41 Ru6 C52 146.0(2) . . ? C40 Ru6 P3 94.39(18) . . ? C41 Ru6 P3 92.79(17) . . ? C52 Ru6 P3 116.90(15) . . ? C40 Ru6 Ru7 147.62(19) . . ? C41 Ru6 Ru7 113.49(16) . . ? C52 Ru6 Ru7 48.11(15) . . ? P3 Ru6 Ru7 100.91(4) . . ? C40 Ru6 Ru10 98.92(17) . . ? C41 Ru6 Ru10 161.11(16) . . ? C52 Ru6 Ru10 44.68(14) . . ? P3 Ru6 Ru10 72.49(4) . . ? Ru7 Ru6 Ru10 59.866(18) . . ? C40 Ru6 Ru9 98.92(19) . . ? C41 Ru6 Ru9 102.61(17) . . ? C52 Ru6 Ru9 44.64(14) . . ? P3 Ru6 Ru9 158.82(4) . . ? Ru7 Ru6 Ru9 59.71(2) . . ? Ru10 Ru6 Ru9 89.15(2) . . ? C42 Ru7 C43 98.9(3) . . ? C42 Ru7 C52 121.6(2) . . ? C43 Ru7 C52 116.3(2) . . ? C42 Ru7 P4 102.52(17) . . ? C43 Ru7 P4 99.12(17) . . ? C52 Ru7 P4 114.89(14) . . ? C42 Ru7 Ru6 156.12(17) . . ? C43 Ru7 Ru6 76.35(17) . . ? C52 Ru7 Ru6 46.35(16) . . ? P4 Ru7 Ru6 101.34(4) . . ? C42 Ru7 Ru10 129.52(18) . . ? C43 Ru7 Ru10 131.45(18) . . ? C52 Ru7 Ru10 45.18(14) . . ? P4 Ru7 Ru10 70.11(4) . . ? Ru6 Ru7 Ru10 60.893(16) . . ? C42 Ru7 Ru9 95.39(17) . . ? C43 Ru7 Ru9 87.95(17) . . ? C52 Ru7 Ru9 45.48(14) . . ? P4 Ru7 Ru9 159.40(4) . . ? Ru6 Ru7 Ru9 61.353(17) . . ? Ru10 Ru7 Ru9 90.662(19) . . ? C42 Ru7 Ru8 79.16(18) . . ? C43 Ru7 Ru8 147.55(17) . . ? C52 Ru7 Ru8 46.01(16) . . ? P4 Ru7 Ru8 113.01(4) . . ? Ru6 Ru7 Ru8 92.37(2) . . ? Ru10 Ru7 Ru8 60.956(17) . . ? Ru9 Ru7 Ru8 60.30(2) . . ? C44 Ru8 C45 93.7(3) . . ? C44 Ru8 C46 97.9(3) . . ? C45 Ru8 C46 92.8(3) . . ? C44 Ru8 C52 99.0(2) . . ? C45 Ru8 C52 122.0(2) . . ? C46 Ru8 C52 139.8(2) . . ? C44 Ru8 Ru7 145.8(2) . . ? C45 Ru8 Ru7 109.41(19) . . ? C46 Ru8 Ru7 105.40(18) . . ? C52 Ru8 Ru7 47.57(15) . . ? C44 Ru8 Ru9 104.07(19) . . ? C45 Ru8 Ru9 76.79(19) . . ? C46 Ru8 Ru9 156.17(17) . . ? C52 Ru8 Ru9 45.25(14) . . ? Ru7 Ru8 Ru9 59.769(18) . . ? C44 Ru8 Ru10 93.1(2) . . ? C45 Ru8 Ru10 165.78(19) . . ? C46 Ru8 Ru10 98.57(18) . . ? C52 Ru8 Ru10 44.35(14) . . ? Ru7 Ru8 Ru10 59.366(18) . . ? Ru9 Ru8 Ru10 89.44(2) . . ? C49 Ru9 C47 93.6(3) . . ? C49 Ru9 C48 92.4(3) . . ? C47 Ru9 C48 100.4(3) . . ? C49 Ru9 C52 118.3(3) . . ? C47 Ru9 C52 134.9(2) . . ? C48 Ru9 C52 108.5(2) . . ? C49 Ru9 Ru7 113.0(2) . . ? C47 Ru9 Ru7 92.18(18) . . ? C48 Ru9 Ru7 150.94(17) . . ? C52 Ru9 Ru7 47.70(15) . . ? C49 Ru9 Ru8 164.1(2) . . ? C47 Ru9 Ru8 100.7(2) . . ? C48 Ru9 Ru8 91.83(18) . . ? C52 Ru9 Ru8 45.90(17) . . ? Ru7 Ru9 Ru8 59.935(16) . . ? C49 Ru9 Ru6 73.9(2) . . ? C47 Ru9 Ru6 137.78(19) . . ? C48 Ru9 Ru6 119.85(19) . . ? C52 Ru9 Ru6 45.11(17) . . ? Ru7 Ru9 Ru6 58.941(18) . . ? Ru8 Ru9 Ru6 90.73(2) . . ? C50 Ru10 C51 88.6(3) . . ? C50 Ru10 C52 125.9(3) . . ? C51 Ru10 C52 101.8(2) . . ? C50 Ru10 C54 85.8(2) . . ? C51 Ru10 C54 121.5(2) . . ? C52 Ru10 C54 127.7(2) . . ? C50 Ru10 C53 107.1(2) . . ? C51 Ru10 C53 93.3(2) . . ? C52 Ru10 C53 124.8(2) . . ? C54 Ru10 C53 35.4(2) . . ? C50 Ru10 Ru7 114.32(19) . . ? C51 Ru10 Ru7 148.68(16) . . ? C52 Ru10 Ru7 47.81(15) . . ? C54 Ru10 Ru7 82.98(13) . . ? C53 Ru10 Ru7 99.45(13) . . ? C50 Ru10 Ru6 171.20(19) . . ? C51 Ru10 Ru6 95.29(18) . . ? C52 Ru10 Ru6 45.55(17) . . ? C54 Ru10 Ru6 98.77(14) . . ? C53 Ru10 Ru6 80.65(13) . . ? Ru7 Ru10 Ru6 59.242(19) . . ? C50 Ru10 Ru8 80.66(19) . . ? C51 Ru10 Ru8 106.9(2) . . ? C52 Ru10 Ru8 45.38(17) . . ? C54 Ru10 Ru8 129.22(15) . . ? C53 Ru10 Ru8 158.73(13) . . ? Ru7 Ru10 Ru8 59.678(17) . . ? Ru6 Ru10 Ru8 90.65(2) . . ? C53 P3 C61 103.7(3) . . ? C53 P3 C55 109.3(3) . . ? C61 P3 C55 102.5(3) . . ? C53 P3 Ru6 109.1(2) . . ? C61 P3 Ru6 110.7(2) . . ? C55 P3 Ru6 120.17(19) . . ? C54 P4 C67 97.6(2) . . ? C54 P4 C73 105.8(3) . . ? C67 P4 C73 101.4(3) . . ? C54 P4 Ru7 109.92(18) . . ? C67 P4 Ru7 120.9(2) . . ? C73 P4 Ru7 118.54(17) . . ? O40 C40 Ru6 175.9(6) . . ? O41 C41 Ru6 178.4(5) . . ? O42 C42 Ru7 172.3(5) . . ? O43 C43 Ru7 173.3(5) . . ? O44 C44 Ru8 175.8(6) . . ? O45 C45 Ru8 176.1(6) . . ? O46 C46 Ru8 178.0(6) . . ? O47 C47 Ru9 175.8(6) . . ? O48 C48 Ru9 175.9(6) . . ? O49 C49 Ru9 169.8(6) . . ? O50 C50 Ru10 176.1(6) . . ? O51 C51 Ru10 176.1(5) . . ? Ru10 C52 Ru9 173.8(3) . . ? Ru10 C52 Ru6 89.8(2) . . ? Ru9 C52 Ru6 90.3(2) . . ? Ru10 C52 Ru8 90.3(2) . . ? Ru9 C52 Ru8 88.8(2) . . ? Ru6 C52 Ru8 171.9(3) . . ? Ru10 C52 Ru7 87.0(2) . . ? Ru9 C52 Ru7 86.8(2) . . ? Ru6 C52 Ru7 85.5(2) . . ? Ru8 C52 Ru7 86.4(2) . . ? C54 C53 P3 128.7(4) . . ? C54 C53 Ru10 70.7(3) . . ? P3 C53 Ru10 96.2(2) . . ? C53 C54 P4 130.4(4) . . ? C53 C54 Ru10 73.8(3) . . ? P4 C54 Ru10 93.3(2) . . ? C60 C55 C56 119.3(6) . . ? C60 C55 P3 120.7(5) . . ? C56 C55 P3 120.0(4) . . ? C57 C56 C55 120.2(6) . . ? C58 C57 C56 120.9(7) . . ? C59 C58 C57 118.8(6) . . ? C58 C59 C60 121.1(6) . . ? C55 C60 C59 119.7(6) . . ? C66 C61 C62 119.7(6) . . ? C66 C61 P3 124.1(5) . . ? C62 C61 P3 115.6(5) . . ? C63 C62 C61 120.2(6) . . ? C62 C63 C64 120.4(7) . . ? C65 C64 C63 120.0(6) . . ? C64 C65 C66 119.6(6) . . ? C61 C66 C65 120.1(6) . . ? C68 C67 C72 118.8(5) . . ? C68 C67 P4 122.4(4) . . ? C72 C67 P4 118.8(5) . . ? C69 C68 C67 120.5(6) . . ? C68 C69 C70 120.3(6) . . ? C71 C70 C69 120.3(6) . . ? C70 C71 C72 119.8(5) . . ? C71 C72 C67 120.3(6) . . ? C78 C73 C74 118.2(5) . . ? C78 C73 P4 123.6(4) . . ? C74 C73 P4 118.2(5) . . ? C75 C74 C73 119.8(6) . . ? C76 C75 C74 121.0(6) . . ? C75 C76 C77 120.2(6) . . ? C76 C77 C78 120.1(6) . . ? C77 C78 C73 120.7(5) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.55 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.755 _refine_diff_density_min -1.222 _refine_diff_density_rms 0.122 #===END of CIF for Compound 7 =================== # Attachment 'amended_cluster4-681957-W1418m1.cif' data_w1418m _database_code_depnum_ccdc_archive 'CCDC 681957' #TrackingRef 'amended_cluster4-681957-W1418m1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C85 H56 O12 P4 Ru6' _chemical_formula_weight 1999.60 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6204(13) _cell_length_b 16.9777(19) _cell_length_c 21.715(3) _cell_angle_alpha 73.340(2) _cell_angle_beta 77.092(2) _cell_angle_gamma 77.640(2) _cell_volume 3948.6(8) _cell_formula_units_Z 2 _cell_measurement_temperature 233(2) _cell_measurement_reflns_used 964 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 24.34 _exptl_crystal_description Blob _exptl_crystal_colour Black _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.682 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1972 _exptl_absorpt_coefficient_mu 1.260 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.7336 _exptl_absorpt_correction_T_max 0.8935 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 233(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34568 _diffrn_reflns_av_R_equivalents 0.0729 _diffrn_reflns_av_sigmaI/netI 0.1677 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.27 _diffrn_reflns_theta_max 28.76 _reflns_number_total 17921 _reflns_number_gt 8663 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constrained _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef refined _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 17921 _refine_ls_number_parameters 889 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1417 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1452 _refine_ls_wR_factor_gt 0.1187 _refine_ls_goodness_of_fit_ref 0.912 _refine_ls_restrained_S_all 0.912 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.30105(6) 0.22265(4) 0.19965(3) 0.02289(17) Uani 1 1 d . . . Ru2 Ru 0.54376(6) 0.16362(4) 0.22783(3) 0.02237(17) Uani 1 1 d . . . Ru3 Ru 0.34452(6) 0.13434(4) 0.32908(3) 0.02468(17) Uani 1 1 d . . . Ru4 Ru 0.45504(6) 0.33925(4) 0.19164(3) 0.02264(17) Uani 1 1 d . . . Ru5 Ru 0.25339(6) 0.32133(4) 0.29448(3) 0.02327(17) Uani 1 1 d . . . Ru6 Ru 0.49440(6) 0.25063(4) 0.32757(3) 0.02310(17) Uani 1 1 d . . . P1 P 0.4267(2) 0.30880(14) 0.41657(10) 0.0275(5) Uani 1 1 d . . . P2 P 0.1246(2) 0.29608(14) 0.39257(10) 0.0270(5) Uani 1 1 d . . . P3 P 0.58037(19) 0.29532(13) 0.10361(10) 0.0242(5) Uani 1 1 d . . . P4 P 0.4057(2) 0.12699(14) 0.14134(11) 0.0280(5) Uani 1 1 d . . . O1 O 0.7352(6) 0.3097(4) 0.2974(3) 0.0476(18) Uani 1 1 d . . . O2 O 0.6124(6) 0.0919(4) 0.4118(3) 0.0413(17) Uani 1 1 d . . . O3 O 0.3217(6) 0.0699(4) 0.4756(3) 0.0511(19) Uani 1 1 d . . . O4 O 0.1871(6) 0.0111(4) 0.3363(3) 0.0508(19) Uani 1 1 d . . . O5 O 0.6213(6) 0.4520(4) 0.1957(3) 0.0441(17) Uani 1 1 d . . . O6 O 0.2972(6) 0.4956(4) 0.1303(3) 0.0448(17) Uani 1 1 d . . . O7 O 0.2129(5) 0.3569(4) 0.0878(3) 0.0444(17) Uani 1 1 d . . . O8 O 0.0701(6) 0.1522(4) 0.2252(3) 0.0451(17) Uani 1 1 d . . . O9 O 0.5430(5) -0.0112(4) 0.3179(3) 0.0376(15) Uani 1 1 d . . . O10 O 0.7918(5) 0.1083(4) 0.2609(3) 0.0453(17) Uani 1 1 d . . . O11 O 0.0394(6) 0.3796(4) 0.2253(3) 0.0503(18) Uani 1 1 d . . . O12 O 0.2443(6) 0.5030(4) 0.2916(3) 0.057(2) Uani 1 1 d . . . C1 C 0.1790(8) 0.2870(5) 0.4665(4) 0.036(2) Uani 1 1 d . . . H1 H 0.1230 0.2768 0.5053 0.044 Uiso 1 1 calc R . . C2 C 0.2887(7) 0.2928(5) 0.4735(4) 0.034(2) Uani 1 1 d . . . H2 H 0.2952 0.2874 0.5170 0.041 Uiso 1 1 calc R . . C3 C 0.5289(7) 0.2646(5) 0.4757(4) 0.027(2) Uani 1 1 d . . . C4 C 0.5100(8) 0.1954(6) 0.5252(4) 0.039(2) Uani 1 1 d . . . H4 H 0.4422 0.1711 0.5296 0.046 Uiso 1 1 calc R . . C5 C 0.5882(10) 0.1602(6) 0.5692(5) 0.051(3) Uani 1 1 d . . . H5 H 0.5734 0.1130 0.6034 0.061 Uiso 1 1 calc R . . C6 C 0.6880(9) 0.1960(7) 0.5615(5) 0.052(3) Uani 1 1 d . . . H6 H 0.7416 0.1728 0.5910 0.062 Uiso 1 1 calc R . . C7 C 0.7109(8) 0.2649(6) 0.5114(4) 0.041(2) Uani 1 1 d . . . H7 H 0.7803 0.2879 0.5061 0.049 Uiso 1 1 calc R . . C8 C 0.6311(8) 0.2996(5) 0.4694(4) 0.033(2) Uani 1 1 d . . . H8 H 0.6450 0.3475 0.4358 0.040 Uiso 1 1 calc R . . C9 C 0.4246(8) 0.4197(5) 0.4051(4) 0.034(2) Uani 1 1 d . . . C10 C 0.4796(9) 0.4675(6) 0.3492(5) 0.045(3) Uani 1 1 d . . . H10 H 0.5175 0.4431 0.3146 0.055 Uiso 1 1 calc R . . C11 C 0.4814(9) 0.5504(6) 0.3418(5) 0.057(3) Uani 1 1 d . . . H11 H 0.5198 0.5823 0.3027 0.068 Uiso 1 1 calc R . . C12 C 0.4265(12) 0.5857(7) 0.3921(7) 0.084(4) Uani 1 1 d . . . H12 H 0.4279 0.6421 0.3880 0.101 Uiso 1 1 calc R . . C13 C 0.3712(16) 0.5404(8) 0.4469(7) 0.132(7) Uani 1 1 d . . . H13 H 0.3326 0.5652 0.4812 0.159 Uiso 1 1 calc R . . C14 C 0.3697(13) 0.4585(7) 0.4539(5) 0.096(5) Uani 1 1 d . . . H14 H 0.3300 0.4277 0.4931 0.116 Uiso 1 1 calc R . . C15 C 0.0063(8) 0.3892(5) 0.3982(4) 0.030(2) Uani 1 1 d . . . C16 C 0.0291(9) 0.4535(6) 0.4185(5) 0.051(3) Uani 1 1 d . . . H16 H 0.1013 0.4489 0.4329 0.062 Uiso 1 1 calc R . . C17 C -0.0546(10) 0.5239(7) 0.4175(5) 0.065(3) Uani 1 1 d . . . H17 H -0.0396 0.5674 0.4318 0.078 Uiso 1 1 calc R . . C18 C -0.1592(10) 0.5321(7) 0.3962(5) 0.059(3) Uani 1 1 d . . . H18 H -0.2156 0.5810 0.3958 0.071 Uiso 1 1 calc R . . C19 C -0.1822(9) 0.4701(6) 0.3755(5) 0.055(3) Uani 1 1 d . . . H19 H -0.2541 0.4765 0.3602 0.066 Uiso 1 1 calc R . . C20 C -0.1023(8) 0.3985(6) 0.3766(5) 0.045(3) Uani 1 1 d . . . H20 H -0.1198 0.3553 0.3630 0.054 Uiso 1 1 calc R . . C21 C 0.0370(7) 0.2115(5) 0.4160(4) 0.028(2) Uani 1 1 d . . . C22 C 0.0196(7) 0.1605(5) 0.4785(4) 0.034(2) Uani 1 1 d . . . H22 H 0.0571 0.1665 0.5106 0.041 Uiso 1 1 calc R . . C23 C -0.0534(8) 0.1002(5) 0.4937(5) 0.042(2) Uani 1 1 d . . . H23 H -0.0646 0.0656 0.5363 0.051 Uiso 1 1 calc R . . C24 C -0.1094(8) 0.0904(6) 0.4480(5) 0.045(3) Uani 1 1 d . . . H24 H -0.1602 0.0503 0.4596 0.054 Uiso 1 1 calc R . . C25 C -0.0919(8) 0.1381(5) 0.3861(5) 0.040(2) Uani 1 1 d . . . H25 H -0.1286 0.1305 0.3542 0.048 Uiso 1 1 calc R . . C26 C -0.0191(8) 0.1984(5) 0.3703(4) 0.037(2) Uani 1 1 d . . . H26 H -0.0072 0.2316 0.3273 0.044 Uiso 1 1 calc R . . C27 C 0.5628(7) 0.1171(5) 0.1411(4) 0.029(2) Uani 1 1 d . . . H27 H 0.6060 0.0630 0.1525 0.035 Uiso 1 1 calc R . . C28 C 0.6267(7) 0.1852(5) 0.1248(4) 0.027(2) Uani 1 1 d . . . H28 H 0.7091 0.1690 0.1253 0.032 Uiso 1 1 calc R . . C29 C 0.7242(7) 0.3331(5) 0.0805(4) 0.029(2) Uani 1 1 d . . . C30 C 0.7565(8) 0.3855(6) 0.0218(4) 0.043(3) Uani 1 1 d . . . H30 H 0.7049 0.4021 -0.0090 0.052 Uiso 1 1 calc R . . C31 C 0.8632(8) 0.4147(6) 0.0067(5) 0.054(3) Uani 1 1 d . . . H31 H 0.8820 0.4525 -0.0338 0.065 Uiso 1 1 calc R . . C32 C 0.9430(9) 0.3903(6) 0.0489(5) 0.059(3) Uani 1 1 d . . . H32 H 1.0175 0.4087 0.0370 0.071 Uiso 1 1 calc R . . C33 C 0.9113(8) 0.3377(6) 0.1099(5) 0.047(3) Uani 1 1 d . . . H33 H 0.9633 0.3213 0.1405 0.057 Uiso 1 1 calc R . . C34 C 0.8036(8) 0.3098(5) 0.1250(4) 0.038(2) Uani 1 1 d . . . H34 H 0.7825 0.2741 0.1663 0.046 Uiso 1 1 calc R . . C35 C 0.5339(7) 0.3234(5) 0.0243(3) 0.0250(19) Uani 1 1 d . . . C36 C 0.4531(8) 0.3927(5) 0.0040(4) 0.036(2) Uani 1 1 d . . . H36 H 0.4145 0.4254 0.0333 0.043 Uiso 1 1 calc R . . C37 C 0.4264(8) 0.4163(6) -0.0588(4) 0.042(2) Uani 1 1 d . . . H37 H 0.3719 0.4649 -0.0719 0.050 Uiso 1 1 calc R . . C38 C 0.4816(9) 0.3667(6) -0.1021(5) 0.052(3) Uani 1 1 d . . . H38 H 0.4627 0.3809 -0.1442 0.062 Uiso 1 1 calc R . . C39 C 0.5621(9) 0.2984(6) -0.0833(5) 0.051(3) Uani 1 1 d . . . H39 H 0.6008 0.2659 -0.1127 0.061 Uiso 1 1 calc R . . C40 C 0.5880(9) 0.2760(6) -0.0201(4) 0.044(2) Uani 1 1 d . . . H40 H 0.6432 0.2277 -0.0073 0.052 Uiso 1 1 calc R . . C41 C 0.3862(8) 0.1433(5) 0.0570(4) 0.034(2) Uani 1 1 d . . . C42 C 0.2812(8) 0.1871(6) 0.0343(5) 0.049(3) Uani 1 1 d . . . H42 H 0.2196 0.2130 0.0617 0.058 Uiso 1 1 calc R . . C43 C 0.2680(10) 0.1924(7) -0.0287(5) 0.059(3) Uani 1 1 d . . . H43 H 0.1971 0.2211 -0.0439 0.071 Uiso 1 1 calc R . . C44 C 0.3581(11) 0.1557(7) -0.0686(5) 0.064(3) Uani 1 1 d . . . H44 H 0.3481 0.1603 -0.1114 0.077 Uiso 1 1 calc R . . C45 C 0.4624(10) 0.1127(7) -0.0486(5) 0.054(3) Uani 1 1 d . . . H45 H 0.5231 0.0882 -0.0772 0.064 Uiso 1 1 calc R . . C46 C 0.4778(8) 0.1055(5) 0.0154(4) 0.038(2) Uani 1 1 d . . . H46 H 0.5487 0.0757 0.0301 0.045 Uiso 1 1 calc R . . C47 C 0.3736(8) 0.0202(5) 0.1743(4) 0.036(2) Uani 1 1 d . . . C48 C 0.2676(9) 0.0032(6) 0.1654(5) 0.046(3) Uani 1 1 d . . . H48 H 0.2131 0.0463 0.1443 0.056 Uiso 1 1 calc R . . C49 C 0.2422(11) -0.0782(8) 0.1879(6) 0.069(4) Uani 1 1 d . . . H49 H 0.1696 -0.0883 0.1818 0.083 Uiso 1 1 calc R . . C50 C 0.3192(13) -0.1444(7) 0.2186(6) 0.073(4) Uani 1 1 d . . . H50 H 0.3013 -0.1989 0.2327 0.088 Uiso 1 1 calc R . . C51 C 0.4235(11) -0.1262(6) 0.2276(5) 0.063(3) Uani 1 1 d . . . H51 H 0.4768 -0.1693 0.2495 0.075 Uiso 1 1 calc R . . C52 C 0.4527(9) -0.0456(6) 0.2051(4) 0.042(2) Uani 1 1 d . . . H52 H 0.5259 -0.0359 0.2107 0.051 Uiso 1 1 calc R . . C53 C 0.6405(8) 0.2913(5) 0.3087(4) 0.028(2) Uani 1 1 d . . . C54 C 0.5634(8) 0.1506(6) 0.3827(4) 0.032(2) Uani 1 1 d . . . C55 C 0.3317(8) 0.0944(5) 0.4202(4) 0.034(2) Uani 1 1 d . . . C56 C 0.2440(8) 0.0609(5) 0.3318(4) 0.033(2) Uani 1 1 d . . . C57 C 0.5597(8) 0.4083(5) 0.1951(4) 0.029(2) Uani 1 1 d . . . C58 C 0.3580(8) 0.4349(5) 0.1520(4) 0.032(2) Uani 1 1 d . . . C59 C 0.2515(7) 0.3054(5) 0.1282(4) 0.028(2) Uani 1 1 d . . . C60 C 0.1579(8) 0.1754(5) 0.2182(4) 0.032(2) Uani 1 1 d . . . C61 C 0.4967(8) 0.0577(6) 0.3006(4) 0.033(2) Uani 1 1 d . . . C62 C 0.6978(8) 0.1283(5) 0.2474(4) 0.030(2) Uani 1 1 d . . . C63 C 0.1227(8) 0.3534(5) 0.2495(4) 0.033(2) Uani 1 1 d . . . C64 C 0.2497(8) 0.4340(6) 0.2961(4) 0.035(2) Uani 1 1 d . . . C65 C 0.3953(7) 0.2402(5) 0.2636(4) 0.0258(18) Uani 1 1 d . . . C66 C 1.0045(18) 0.7695(12) 0.3416(7) 0.123(7) Uani 1 1 d . . . H66 H 1.0660 0.7239 0.3393 0.147 Uiso 1 1 calc R . . C67 C 1.0254(13) 0.8473(14) 0.3413(6) 0.101(6) Uani 1 1 d . . . H67 H 1.1044 0.8553 0.3379 0.121 Uiso 1 1 calc R . . C68 C 0.9328(18) 0.9133(10) 0.3460(6) 0.097(5) Uani 1 1 d . . . H68 H 0.9511 0.9651 0.3450 0.116 Uiso 1 1 calc R . . C69 C 0.8207(16) 0.9059(11) 0.3517(7) 0.107(5) Uani 1 1 d . . . H69 H 0.7585 0.9505 0.3565 0.128 Uiso 1 1 calc R . . C70 C 0.7972(13) 0.8298(13) 0.3506(6) 0.098(6) Uani 1 1 d . . . H70 H 0.7178 0.8232 0.3533 0.118 Uiso 1 1 calc R . . C71 C 0.8858(19) 0.7651(11) 0.3456(8) 0.110(6) Uiso 1 1 d . . . H71 H 0.8659 0.7146 0.3449 0.132 Uiso 1 1 calc R . . C72 C 0.8430(12) 0.0051(9) 0.0608(7) 0.102(5) Uiso 1 1 d . . . H72 H 0.8076 -0.0362 0.0544 0.123 Uiso 1 1 calc R . . C73 C 0.8768(15) -0.0052(11) 0.1224(9) 0.134(6) Uiso 1 1 d . . . H75 H 0.8605 -0.0501 0.1585 0.161 Uiso 1 1 calc R . . C74 C 0.9340(14) 0.0549(10) 0.1239(8) 0.120(6) Uiso 1 1 d . . . H73 H 0.9631 0.0480 0.1625 0.144 Uiso 1 1 calc R . . C75 C 0.9520(14) 0.1168(10) 0.0812(8) 0.117(6) Uiso 1 1 d . . . H77 H 0.9899 0.1552 0.0899 0.140 Uiso 1 1 calc R . . C76 C 0.9222(13) 0.1340(9) 0.0235(8) 0.115(5) Uiso 1 1 d . . . H74 H 0.9396 0.1827 -0.0084 0.138 Uiso 1 1 calc R . . C77 C 0.8619(13) 0.0760(9) 0.0099(8) 0.114(5) Uiso 1 1 d . . . H76 H 0.8371 0.0853 -0.0303 0.137 Uiso 1 1 calc R . . C79 C 0.881(4) 0.585(2) 0.1734(17) 0.135(12) Uiso 0.50 1 d P . . C80 C 0.800(3) 0.662(2) 0.2028(18) 0.108(14) Uiso 0.50 1 d P . . C81 C 0.933(4) 0.688(2) 0.1786(17) 0.108(12) Uiso 0.40 1 d P . . C82 C 0.982(5) 0.600(3) 0.183(3) 0.051(14) Uiso 0.20 1 d P . . C83 C 1.028(7) 0.632(5) 0.194(3) 0.02(2) Uiso 0.20 1 d P . . C84 C 0.979(5) 0.340(3) 0.825(2) 0.054(12) Uiso 0.20 1 d P . . C78 C 0.810(3) 0.605(2) 0.1900(17) 0.095(11) Uiso 0.40 1 d P . . C85 C 0.890(3) 0.3161(17) 0.8230(13) 0.076(8) Uiso 0.40 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0212(4) 0.0282(4) 0.0212(4) -0.0069(3) -0.0054(3) -0.0052(3) Ru2 0.0209(4) 0.0251(4) 0.0211(4) -0.0048(3) -0.0042(3) -0.0044(3) Ru3 0.0252(4) 0.0259(4) 0.0225(4) -0.0031(3) -0.0038(3) -0.0077(3) Ru4 0.0229(4) 0.0236(4) 0.0204(4) -0.0025(3) -0.0037(3) -0.0057(3) Ru5 0.0217(4) 0.0270(4) 0.0215(4) -0.0066(3) -0.0039(3) -0.0039(3) Ru6 0.0226(4) 0.0276(4) 0.0206(4) -0.0049(3) -0.0062(3) -0.0063(3) P1 0.0262(13) 0.0344(13) 0.0243(12) -0.0075(10) -0.0062(10) -0.0078(10) P2 0.0234(12) 0.0336(13) 0.0254(12) -0.0082(10) -0.0046(10) -0.0062(10) P3 0.0220(12) 0.0296(13) 0.0215(11) -0.0045(10) -0.0048(9) -0.0064(10) P4 0.0275(13) 0.0330(13) 0.0269(12) -0.0107(10) -0.0045(10) -0.0078(10) O1 0.031(4) 0.059(5) 0.053(4) 0.000(4) -0.009(3) -0.023(3) O2 0.048(4) 0.032(4) 0.043(4) 0.004(3) -0.030(3) -0.002(3) O3 0.064(5) 0.060(5) 0.024(4) 0.000(3) -0.004(3) -0.018(4) O4 0.055(5) 0.048(4) 0.057(5) -0.007(4) -0.017(4) -0.027(4) O5 0.049(4) 0.049(4) 0.039(4) 0.002(3) -0.013(3) -0.027(4) O6 0.042(4) 0.046(4) 0.038(4) -0.004(3) -0.005(3) 0.002(3) O7 0.043(4) 0.051(4) 0.037(4) 0.006(3) -0.017(3) -0.016(3) O8 0.035(4) 0.063(5) 0.049(4) -0.025(4) -0.003(3) -0.023(4) O9 0.035(4) 0.033(4) 0.040(4) -0.006(3) -0.004(3) -0.002(3) O10 0.021(4) 0.062(5) 0.054(4) -0.014(4) -0.018(3) 0.003(3) O11 0.034(4) 0.075(5) 0.043(4) -0.018(4) -0.020(3) 0.007(4) O12 0.064(5) 0.034(4) 0.073(5) -0.012(4) -0.016(4) -0.009(4) C1 0.035(6) 0.055(6) 0.020(5) -0.008(4) -0.006(4) -0.009(5) C2 0.029(5) 0.050(6) 0.026(5) -0.013(4) -0.006(4) -0.006(4) C3 0.027(5) 0.030(5) 0.025(5) -0.009(4) -0.005(4) -0.003(4) C4 0.036(6) 0.047(6) 0.036(5) -0.005(5) -0.011(5) -0.017(5) C5 0.067(8) 0.046(6) 0.032(6) 0.005(5) -0.008(5) -0.014(6) C6 0.032(6) 0.081(8) 0.044(6) -0.022(6) -0.022(5) 0.013(6) C7 0.026(5) 0.056(7) 0.042(6) -0.012(5) -0.014(5) -0.004(5) C8 0.036(6) 0.033(5) 0.034(5) -0.009(4) -0.008(4) -0.009(4) C9 0.037(6) 0.031(5) 0.035(5) -0.011(4) -0.014(4) 0.003(4) C10 0.056(7) 0.040(6) 0.041(6) -0.013(5) 0.005(5) -0.019(5) C11 0.065(8) 0.041(7) 0.063(7) -0.009(6) -0.009(6) -0.015(6) C12 0.119(12) 0.033(7) 0.107(11) -0.038(8) -0.002(9) -0.018(7) C13 0.25(2) 0.060(10) 0.074(10) -0.042(8) 0.054(12) -0.058(12) C14 0.191(16) 0.051(8) 0.046(7) -0.032(6) 0.037(8) -0.050(9) C15 0.030(5) 0.035(5) 0.021(5) -0.007(4) 0.002(4) -0.003(4) C16 0.053(7) 0.054(7) 0.059(7) -0.035(6) -0.011(6) -0.004(6) C17 0.061(8) 0.067(8) 0.074(8) -0.048(7) -0.006(7) 0.007(7) C18 0.058(8) 0.040(7) 0.060(8) -0.013(6) 0.011(6) 0.011(6) C19 0.033(6) 0.046(7) 0.073(8) -0.002(6) -0.011(6) 0.004(5) C20 0.033(6) 0.035(6) 0.065(7) -0.009(5) -0.005(5) -0.011(5) C21 0.020(5) 0.036(5) 0.028(5) -0.009(4) -0.005(4) -0.003(4) C22 0.034(6) 0.032(5) 0.034(5) -0.006(4) -0.011(4) 0.000(4) C23 0.038(6) 0.034(6) 0.046(6) 0.003(5) -0.003(5) -0.010(5) C24 0.032(6) 0.036(6) 0.060(7) -0.002(5) -0.006(5) -0.010(5) C25 0.033(6) 0.039(6) 0.054(6) -0.013(5) -0.016(5) -0.010(5) C26 0.037(6) 0.040(6) 0.029(5) -0.007(4) -0.004(4) -0.003(5) C27 0.024(5) 0.036(5) 0.022(4) -0.001(4) -0.005(4) -0.001(4) C28 0.021(5) 0.032(5) 0.027(5) -0.007(4) -0.001(4) -0.008(4) C29 0.032(5) 0.027(5) 0.031(5) -0.009(4) -0.006(4) -0.009(4) C30 0.033(6) 0.055(7) 0.036(6) 0.008(5) -0.011(5) -0.016(5) C31 0.033(6) 0.062(7) 0.057(7) 0.017(6) -0.013(5) -0.025(5) C32 0.044(7) 0.071(8) 0.061(7) 0.009(6) -0.018(6) -0.031(6) C33 0.038(6) 0.058(7) 0.049(7) -0.002(5) -0.023(5) -0.014(5) C34 0.034(6) 0.047(6) 0.033(5) 0.001(5) -0.010(4) -0.014(5) C35 0.034(5) 0.032(5) 0.012(4) 0.001(4) -0.007(4) -0.017(4) C36 0.036(6) 0.044(6) 0.021(5) 0.001(4) -0.003(4) -0.010(5) C37 0.046(6) 0.047(6) 0.027(5) 0.002(5) -0.014(5) -0.007(5) C38 0.069(8) 0.060(7) 0.033(6) -0.003(5) -0.022(5) -0.019(6) C39 0.071(8) 0.046(7) 0.034(6) -0.013(5) -0.013(6) -0.001(6) C40 0.049(7) 0.048(6) 0.033(6) -0.011(5) -0.007(5) -0.007(5) C41 0.036(6) 0.039(6) 0.032(5) -0.013(4) -0.007(4) -0.011(4) C42 0.036(6) 0.070(7) 0.049(6) -0.036(6) -0.009(5) 0.001(5) C43 0.050(7) 0.083(9) 0.057(7) -0.032(7) -0.030(6) 0.007(6) C44 0.091(10) 0.078(9) 0.033(6) -0.010(6) -0.024(7) -0.028(8) C45 0.055(7) 0.076(8) 0.040(6) -0.034(6) 0.000(5) -0.016(6) C46 0.030(5) 0.047(6) 0.037(6) -0.014(5) -0.004(4) -0.007(5) C47 0.046(6) 0.036(5) 0.028(5) -0.016(4) 0.004(4) -0.013(5) C48 0.039(6) 0.053(7) 0.054(7) -0.022(5) 0.003(5) -0.022(5) C49 0.058(8) 0.073(9) 0.090(10) -0.044(8) 0.024(7) -0.044(7) C50 0.106(12) 0.051(8) 0.068(8) -0.013(7) 0.001(8) -0.040(8) C51 0.095(10) 0.040(7) 0.050(7) -0.010(5) -0.012(7) -0.008(7) C52 0.058(7) 0.040(6) 0.033(5) -0.012(5) -0.004(5) -0.019(5) C53 0.036(6) 0.028(5) 0.018(4) -0.003(4) -0.001(4) -0.006(4) C54 0.034(6) 0.044(6) 0.030(5) -0.020(5) 0.000(4) -0.023(5) C55 0.028(5) 0.038(5) 0.038(6) -0.011(5) 0.002(4) -0.015(4) C56 0.029(5) 0.030(5) 0.037(5) 0.002(4) -0.013(4) -0.008(4) C57 0.029(5) 0.030(5) 0.026(5) -0.008(4) -0.002(4) -0.004(4) C58 0.040(6) 0.034(5) 0.021(5) -0.001(4) -0.013(4) -0.002(4) C59 0.026(5) 0.037(5) 0.023(5) -0.007(4) -0.003(4) -0.010(4) C60 0.031(6) 0.043(6) 0.026(5) -0.013(4) -0.007(4) -0.009(5) C61 0.033(5) 0.035(5) 0.039(5) -0.014(4) -0.010(4) -0.010(4) C62 0.032(5) 0.032(5) 0.023(5) -0.007(4) -0.002(4) -0.007(4) C63 0.035(6) 0.039(6) 0.025(5) -0.004(4) -0.006(4) -0.008(5) C64 0.026(5) 0.045(6) 0.031(5) -0.008(5) -0.006(4) -0.002(5) C65 0.024(4) 0.028(4) 0.023(4) -0.004(3) -0.003(3) -0.003(3) C66 0.131(18) 0.120(16) 0.093(12) -0.046(12) -0.007(11) 0.046(13) C67 0.048(9) 0.19(2) 0.061(9) -0.030(12) -0.014(7) -0.011(12) C68 0.115(15) 0.107(13) 0.078(10) -0.012(9) -0.032(11) -0.039(12) C69 0.089(14) 0.123(16) 0.105(13) -0.005(11) -0.034(10) -0.023(11) C70 0.065(10) 0.167(17) 0.050(8) 0.017(10) -0.009(7) -0.052(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C59 1.875(9) . ? Ru1 C60 1.912(9) . ? Ru1 C65 2.068(8) . ? Ru1 P4 2.316(2) . ? Ru1 Ru3 2.8804(10) . ? Ru1 Ru4 2.8864(10) . ? Ru1 Ru5 2.9028(10) . ? Ru1 Ru2 2.9229(10) . ? Ru2 C62 1.865(9) . ? Ru2 C65 2.071(8) . ? Ru2 C61 2.106(9) . ? Ru2 C28 2.188(7) . ? Ru2 C27 2.194(8) . ? Ru2 Ru3 2.8343(10) . ? Ru2 Ru6 2.8491(10) . ? Ru2 Ru4 2.8764(10) . ? Ru3 C56 1.864(9) . ? Ru3 C55 1.882(9) . ? Ru3 C61 2.048(9) . ? Ru3 C65 2.052(8) . ? Ru3 Ru6 2.8881(10) . ? Ru3 Ru5 3.0518(10) . ? Ru4 C58 1.870(9) . ? Ru4 C57 1.887(9) . ? Ru4 C65 2.064(8) . ? Ru4 P3 2.332(2) . ? Ru4 Ru5 2.8544(10) . ? Ru4 Ru6 2.9912(9) . ? Ru5 C63 1.887(9) . ? Ru5 C64 1.915(10) . ? Ru5 C65 2.032(8) . ? Ru5 P2 2.300(2) . ? Ru5 Ru6 2.9607(10) . ? Ru6 C53 1.886(9) . ? Ru6 C54 1.908(10) . ? Ru6 C65 2.056(8) . ? Ru6 P1 2.326(2) . ? P1 C2 1.811(9) . ? P1 C9 1.822(9) . ? P1 C3 1.837(8) . ? P2 C1 1.809(8) . ? P2 C21 1.825(8) . ? P2 C15 1.873(8) . ? P3 C28 1.784(8) . ? P3 C35 1.822(7) . ? P3 C29 1.832(8) . ? P4 C27 1.796(8) . ? P4 C41 1.831(9) . ? P4 C47 1.835(9) . ? O1 C53 1.163(9) . ? O2 C54 1.128(9) . ? O3 C55 1.141(9) . ? O4 C56 1.150(9) . ? O5 C57 1.140(9) . ? O6 C58 1.158(9) . ? O7 C59 1.142(9) . ? O8 C60 1.134(9) . ? O9 C61 1.170(9) . ? O10 C62 1.149(9) . ? O11 C63 1.149(9) . ? O12 C64 1.135(10) . ? C1 C2 1.344(11) . ? C3 C4 1.366(11) . ? C3 C8 1.401(11) . ? C4 C5 1.386(12) . ? C5 C6 1.378(13) . ? C6 C7 1.378(13) . ? C7 C8 1.369(11) . ? C9 C14 1.371(12) . ? C9 C10 1.361(12) . ? C10 C11 1.375(12) . ? C11 C12 1.363(14) . ? C12 C13 1.329(16) . ? C13 C14 1.357(15) . ? C15 C16 1.382(12) . ? C15 C20 1.405(11) . ? C16 C17 1.369(13) . ? C17 C18 1.361(14) . ? C18 C19 1.351(14) . ? C19 C20 1.360(12) . ? C21 C22 1.382(11) . ? C21 C26 1.391(11) . ? C22 C23 1.388(12) . ? C23 C24 1.366(12) . ? C24 C25 1.352(12) . ? C25 C26 1.386(11) . ? C27 C28 1.425(10) . ? C29 C30 1.355(11) . ? C29 C34 1.402(11) . ? C30 C31 1.371(11) . ? C31 C32 1.368(12) . ? C32 C33 1.390(12) . ? C33 C34 1.371(11) . ? C35 C36 1.370(11) . ? C35 C40 1.389(11) . ? C36 C37 1.392(11) . ? C37 C38 1.400(12) . ? C38 C39 1.349(12) . ? C39 C40 1.399(12) . ? C41 C42 1.399(12) . ? C41 C46 1.404(11) . ? C42 C43 1.385(12) . ? C43 C44 1.363(14) . ? C44 C45 1.367(13) . ? C45 C46 1.407(12) . ? C47 C48 1.389(12) . ? C47 C52 1.394(12) . ? C48 C49 1.399(13) . ? C49 C50 1.384(15) . ? C50 C51 1.380(15) . ? C51 C52 1.402(12) . ? C66 C71 1.38(2) . ? C66 C67 1.39(2) . ? C67 C68 1.387(19) . ? C68 C69 1.311(18) . ? C69 C70 1.383(19) . ? C70 C71 1.347(18) . ? C72 C77 1.400(17) . ? C72 C73 1.429(18) . ? C73 C74 1.343(19) . ? C74 C75 1.208(18) . ? C75 C76 1.310(18) . ? C76 C77 1.451(18) . ? C79 C78 0.87(4) . ? C79 C82 1.32(6) . ? C80 C78 1.05(4) . ? C80 C81 1.63(5) . ? C81 C83 1.32(8) . ? C81 C84 1.03(5) 2_766 ? C81 C82 1.46(6) . ? C82 C83 0.95(8) . ? C82 C84 1.15(8) 2_766 ? C83 C84 0.53(8) 2_766 ? C83 C85 1.36(8) 2_766 ? C84 C83 0.53(8) 2_766 ? C84 C85 1.21(5) . ? C84 C81 1.03(5) 2_766 ? C84 C82 1.15(8) 2_766 ? C85 C83 1.36(8) 2_766 ? 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 C59 Ru1 C60 92.4(3) . . ? C59 Ru1 C65 124.7(3) . . ? C60 Ru1 C65 129.2(3) . . ? C59 Ru1 P4 96.6(3) . . ? C60 Ru1 P4 92.3(3) . . ? C65 Ru1 P4 113.4(2) . . ? C59 Ru1 Ru3 162.8(3) . . ? C60 Ru1 Ru3 88.7(2) . . ? C65 Ru1 Ru3 45.4(2) . . ? P4 Ru1 Ru3 100.52(6) . . ? C59 Ru1 Ru4 81.9(3) . . ? C60 Ru1 Ru4 158.9(3) . . ? C65 Ru1 Ru4 45.6(2) . . ? P4 Ru1 Ru4 108.45(6) . . ? Ru3 Ru1 Ru4 90.96(3) . . ? C59 Ru1 Ru5 99.4(3) . . ? C60 Ru1 Ru5 102.4(2) . . ? C65 Ru1 Ru5 44.4(2) . . ? P4 Ru1 Ru5 157.76(6) . . ? Ru3 Ru1 Ru5 63.70(2) . . ? Ru4 Ru1 Ru5 59.08(2) . . ? C59 Ru1 Ru2 128.0(2) . . ? C60 Ru1 Ru2 135.7(3) . . ? C65 Ru1 Ru2 45.1(2) . . ? P4 Ru1 Ru2 68.42(6) . . ? Ru3 Ru1 Ru2 58.47(2) . . ? Ru4 Ru1 Ru2 59.35(2) . . ? Ru5 Ru1 Ru2 89.50(3) . . ? C62 Ru2 C65 133.2(3) . . ? C62 Ru2 C61 86.5(3) . . ? C65 Ru2 C61 92.2(3) . . ? C62 Ru2 C28 87.2(3) . . ? C65 Ru2 C28 123.7(3) . . ? C61 Ru2 C28 134.0(3) . . ? C62 Ru2 C27 100.8(3) . . ? C65 Ru2 C27 125.4(3) . . ? C61 Ru2 C27 99.3(3) . . ? C28 Ru2 C27 37.9(3) . . ? C62 Ru2 Ru3 119.3(2) . . ? C65 Ru2 Ru3 46.3(2) . . ? C61 Ru2 Ru3 46.1(2) . . ? C28 Ru2 Ru3 151.2(2) . . ? C27 Ru2 Ru3 119.3(2) . . ? C62 Ru2 Ru6 87.1(2) . . ? C65 Ru2 Ru6 46.1(2) . . ? C61 Ru2 Ru6 88.0(2) . . ? C28 Ru2 Ru6 137.1(2) . . ? C27 Ru2 Ru6 169.5(2) . . ? Ru3 Ru2 Ru6 61.08(2) . . ? C62 Ru2 Ru4 119.1(3) . . ? C65 Ru2 Ru4 45.8(2) . . ? C61 Ru2 Ru4 138.0(2) . . ? C28 Ru2 Ru4 83.2(2) . . ? C27 Ru2 Ru4 106.8(2) . . ? Ru3 Ru2 Ru4 92.11(3) . . ? Ru6 Ru2 Ru4 62.99(2) . . ? C62 Ru2 Ru1 178.2(3) . . ? C65 Ru2 Ru1 45.0(2) . . ? C61 Ru2 Ru1 93.8(2) . . ? C28 Ru2 Ru1 93.8(2) . . ? C27 Ru2 Ru1 80.9(2) . . ? Ru3 Ru2 Ru1 60.02(2) . . ? Ru6 Ru2 Ru1 91.14(3) . . ? Ru4 Ru2 Ru1 59.69(2) . . ? C56 Ru3 C55 88.2(4) . . ? C56 Ru3 C61 93.6(4) . . ? C55 Ru3 C61 99.5(4) . . ? C56 Ru3 C65 135.0(3) . . ? C55 Ru3 C65 133.5(3) . . ? C61 Ru3 C65 94.5(3) . . ? C56 Ru3 Ru2 122.0(3) . . ? C55 Ru3 Ru2 132.1(3) . . ? C61 Ru3 Ru2 47.8(2) . . ? C65 Ru3 Ru2 46.8(2) . . ? C56 Ru3 Ru1 89.2(3) . . ? C55 Ru3 Ru1 164.1(3) . . ? C61 Ru3 Ru1 96.4(2) . . ? C65 Ru3 Ru1 45.9(2) . . ? Ru2 Ru3 Ru1 61.52(2) . . ? C56 Ru3 Ru6 178.2(3) . . ? C55 Ru3 Ru6 90.9(3) . . ? C61 Ru3 Ru6 88.0(2) . . ? C65 Ru3 Ru6 45.4(2) . . ? Ru2 Ru3 Ru6 59.71(2) . . ? Ru1 Ru3 Ru6 91.22(3) . . ? C56 Ru3 Ru5 119.2(3) . . ? C55 Ru3 Ru5 109.6(3) . . ? C61 Ru3 Ru5 135.8(2) . . ? C65 Ru3 Ru5 41.4(2) . . ? Ru2 Ru3 Ru5 88.26(3) . . ? Ru1 Ru3 Ru5 58.51(2) . . ? Ru6 Ru3 Ru5 59.72(2) . . ? C58 Ru4 C57 88.4(4) . . ? C58 Ru4 C65 125.6(3) . . ? C57 Ru4 C65 128.2(3) . . ? C58 Ru4 P3 103.6(3) . . ? C57 Ru4 P3 93.0(3) . . ? C65 Ru4 P3 111.5(2) . . ? C58 Ru4 Ru5 84.7(3) . . ? C57 Ru4 Ru5 116.4(2) . . ? C65 Ru4 Ru5 45.4(2) . . ? P3 Ru4 Ru5 149.88(6) . . ? C58 Ru4 Ru2 155.5(3) . . ? C57 Ru4 Ru2 114.7(2) . . ? C65 Ru4 Ru2 46.0(2) . . ? P3 Ru4 Ru2 68.94(6) . . ? Ru5 Ru4 Ru2 91.40(3) . . ? C58 Ru4 Ru1 96.6(3) . . ? C57 Ru4 Ru1 173.9(2) . . ? C65 Ru4 Ru1 45.7(2) . . ? P3 Ru4 Ru1 89.36(6) . . ? Ru5 Ru4 Ru1 60.74(2) . . ? Ru2 Ru4 Ru1 60.95(2) . . ? C58 Ru4 Ru6 136.6(3) . . ? C57 Ru4 Ru6 84.9(2) . . ? C65 Ru4 Ru6 43.4(2) . . ? P3 Ru4 Ru6 119.52(6) . . ? Ru5 Ru4 Ru6 60.81(2) . . ? Ru2 Ru4 Ru6 58.06(2) . . ? Ru1 Ru4 Ru6 89.05(3) . . ? C63 Ru5 C64 91.4(4) . . ? C63 Ru5 C65 118.2(4) . . ? C64 Ru5 C65 128.2(3) . . ? C63 Ru5 P2 90.3(3) . . ? C64 Ru5 P2 92.1(3) . . ? C65 Ru5 P2 126.3(2) . . ? C63 Ru5 Ru4 103.1(3) . . ? C64 Ru5 Ru4 88.1(3) . . ? C65 Ru5 Ru4 46.3(2) . . ? P2 Ru5 Ru4 166.59(6) . . ? C63 Ru5 Ru1 73.1(3) . . ? C64 Ru5 Ru1 138.8(3) . . ? C65 Ru5 Ru1 45.4(2) . . ? P2 Ru5 Ru1 125.00(6) . . ? Ru4 Ru5 Ru1 60.17(2) . . ? C63 Ru5 Ru6 161.5(3) . . ? C64 Ru5 Ru6 98.5(3) . . ? C65 Ru5 Ru6 43.9(2) . . ? P2 Ru5 Ru6 104.88(6) . . ? Ru4 Ru5 Ru6 61.88(2) . . ? Ru1 Ru5 Ru6 89.33(3) . . ? C63 Ru5 Ru3 114.6(3) . . ? C64 Ru5 Ru3 153.9(3) . . ? C65 Ru5 Ru3 41.9(2) . . ? P2 Ru5 Ru3 85.76(6) . . ? Ru4 Ru5 Ru3 88.18(3) . . ? Ru1 Ru5 Ru3 57.79(2) . . ? Ru6 Ru5 Ru3 57.39(2) . . ? C53 Ru6 C54 89.8(3) . . ? C53 Ru6 C65 128.6(3) . . ? C54 Ru6 C65 117.9(3) . . ? C53 Ru6 P1 91.7(2) . . ? C54 Ru6 P1 90.1(2) . . ? C65 Ru6 P1 127.5(2) . . ? C53 Ru6 Ru2 97.9(2) . . ? C54 Ru6 Ru2 87.6(2) . . ? C65 Ru6 Ru2 46.6(2) . . ? P1 Ru6 Ru2 170.07(6) . . ? C53 Ru6 Ru3 154.1(2) . . ? C54 Ru6 Ru3 78.1(2) . . ? C65 Ru6 Ru3 45.3(2) . . ? P1 Ru6 Ru3 110.87(6) . . ? Ru2 Ru6 Ru3 59.21(2) . . ? C53 Ru6 Ru5 134.4(2) . . ? C54 Ru6 Ru5 135.6(2) . . ? C65 Ru6 Ru5 43.3(2) . . ? P1 Ru6 Ru5 85.12(6) . . ? Ru2 Ru6 Ru5 89.79(3) . . ? Ru3 Ru6 Ru5 62.89(2) . . ? C53 Ru6 Ru4 88.9(2) . . ? C54 Ru6 Ru4 145.9(2) . . ? C65 Ru6 Ru4 43.6(2) . . ? P1 Ru6 Ru4 123.98(6) . . ? Ru2 Ru6 Ru4 58.95(2) . . ? Ru3 Ru6 Ru4 88.73(3) . . ? Ru5 Ru6 Ru4 57.31(2) . . ? C2 P1 C9 101.5(4) . . ? C2 P1 C3 97.3(4) . . ? C9 P1 C3 100.4(4) . . ? C2 P1 Ru6 124.4(3) . . ? C9 P1 Ru6 119.4(3) . . ? C3 P1 Ru6 109.4(3) . . ? C1 P2 C21 103.0(4) . . ? C1 P2 C15 97.0(4) . . ? C21 P2 C15 102.4(4) . . ? C1 P2 Ru5 118.8(3) . . ? C21 P2 Ru5 121.3(3) . . ? C15 P2 Ru5 110.6(3) . . ? C28 P3 C35 107.5(4) . . ? C28 P3 C29 101.7(4) . . ? C35 P3 C29 100.4(4) . . ? C28 P3 Ru4 110.8(3) . . ? C35 P3 Ru4 120.6(3) . . ? C29 P3 Ru4 113.8(3) . . ? C27 P4 C41 107.6(4) . . ? C27 P4 C47 104.3(4) . . ? C41 P4 C47 99.2(4) . . ? C27 P4 Ru1 109.2(3) . . ? C41 P4 Ru1 119.1(3) . . ? C47 P4 Ru1 116.1(3) . . ? C2 C1 P2 128.8(7) . . ? C1 C2 P1 133.3(7) . . ? C4 C3 C8 118.5(8) . . ? C4 C3 P1 121.1(7) . . ? C8 C3 P1 120.4(6) . . ? C3 C4 C5 121.7(9) . . ? C6 C5 C4 118.4(9) . . ? C5 C6 C7 121.4(9) . . ? C8 C7 C6 119.1(9) . . ? C7 C8 C3 120.9(8) . . ? C14 C9 C10 116.7(9) . . ? C14 C9 P1 121.0(8) . . ? C10 C9 P1 122.3(7) . . ? C9 C10 C11 122.0(9) . . ? C10 C11 C12 118.9(10) . . ? C13 C12 C11 120.1(11) . . ? C12 C13 C14 120.7(12) . . ? C9 C14 C13 121.6(11) . . ? C16 C15 C20 118.7(8) . . ? C16 C15 P2 120.0(7) . . ? C20 C15 P2 121.1(7) . . ? C17 C16 C15 119.3(10) . . ? C18 C17 C16 121.2(11) . . ? C19 C18 C17 120.1(10) . . ? C18 C19 C20 120.6(10) . . ? C19 C20 C15 120.0(9) . . ? C22 C21 C26 117.4(8) . . ? C22 C21 P2 123.0(7) . . ? C26 C21 P2 119.6(6) . . ? C21 C22 C23 119.9(8) . . ? C24 C23 C22 121.2(9) . . ? C25 C24 C23 120.3(9) . . ? C24 C25 C26 119.0(9) . . ? C25 C26 C21 122.3(8) . . ? C28 C27 P4 124.7(6) . . ? C28 C27 Ru2 70.8(5) . . ? P4 C27 Ru2 96.5(3) . . ? C27 C28 P3 132.4(6) . . ? C27 C28 Ru2 71.3(4) . . ? P3 C28 Ru2 96.8(3) . . ? C30 C29 C34 117.8(8) . . ? C30 C29 P3 122.3(7) . . ? C34 C29 P3 119.9(6) . . ? C29 C30 C31 120.9(9) . . ? C32 C31 C30 121.8(9) . . ? C31 C32 C33 118.4(9) . . ? C34 C33 C32 119.4(9) . . ? C33 C34 C29 121.7(8) . . ? C36 C35 C40 117.4(8) . . ? C36 C35 P3 123.3(6) . . ? C40 C35 P3 119.2(7) . . ? C35 C36 C37 122.0(8) . . ? C36 C37 C38 119.1(9) . . ? C39 C38 C37 119.9(9) . . ? C38 C39 C40 120.1(9) . . ? C35 C40 C39 121.5(9) . . ? C42 C41 C46 119.5(8) . . ? C42 C41 P4 122.4(7) . . ? C46 C41 P4 118.0(7) . . ? C41 C42 C43 119.9(9) . . ? C44 C43 C42 119.9(10) . . ? C43 C44 C45 122.1(10) . . ? C44 C45 C46 119.2(9) . . ? C45 C46 C41 119.3(9) . . ? C48 C47 C52 118.3(9) . . ? C48 C47 P4 118.2(7) . . ? C52 C47 P4 123.4(7) . . ? C47 C48 C49 119.8(10) . . ? C50 C49 C48 122.9(11) . . ? C51 C50 C49 116.5(11) . . ? C50 C51 C52 122.2(11) . . ? C51 C52 C47 120.3(10) . . ? O1 C53 Ru6 174.4(8) . . ? O2 C54 Ru6 174.4(8) . . ? O3 C55 Ru3 178.7(8) . . ? O4 C56 Ru3 175.0(8) . . ? O5 C57 Ru4 177.8(8) . . ? O6 C58 Ru4 176.5(7) . . ? O7 C59 Ru1 174.6(8) . . ? O8 C60 Ru1 174.6(8) . . ? O9 C61 Ru3 138.3(7) . . ? O9 C61 Ru2 135.4(7) . . ? Ru3 C61 Ru2 86.0(3) . . ? O10 C62 Ru2 177.6(8) . . ? O11 C63 Ru5 172.9(8) . . ? O12 C64 Ru5 173.7(8) . . ? Ru5 C65 Ru3 96.7(3) . . ? Ru5 C65 Ru6 92.8(3) . . ? Ru3 C65 Ru6 89.3(3) . . ? Ru5 C65 Ru4 88.3(3) . . ? Ru3 C65 Ru4 174.3(4) . . ? Ru6 C65 Ru4 93.1(3) . . ? Ru5 C65 Ru1 90.1(3) . . ? Ru3 C65 Ru1 88.7(3) . . ? Ru6 C65 Ru1 176.6(4) . . ? Ru4 C65 Ru1 88.6(3) . . ? Ru5 C65 Ru2 176.5(5) . . ? Ru3 C65 Ru2 86.8(3) . . ? Ru6 C65 Ru2 87.3(3) . . ? Ru4 C65 Ru2 88.1(3) . . ? Ru1 C65 Ru2 89.9(3) . . ? C71 C66 C67 114.3(16) . . ? C66 C67 C68 121.7(16) . . ? C69 C68 C67 122.1(17) . . ? C68 C69 C70 117.5(17) . . ? C71 C70 C69 121.3(16) . . ? C66 C71 C70 123.0(17) . . ? C77 C72 C73 120.8(16) . . ? C74 C73 C72 113.9(17) . . ? C75 C74 C73 127(2) . . ? C74 C75 C76 124.2(19) . . ? C75 C76 C77 118.4(16) . . ? C72 C77 C76 115.4(15) . . ? C78 C79 C82 125(5) . . ? C78 C80 C81 103(4) . . ? C83 C81 C84 22(4) . 2_766 ? C83 C81 C82 39(3) . . ? C84 C81 C82 52(4) 2_766 . ? C83 C81 C80 120(5) . . ? C84 C81 C80 139(5) 2_766 . ? C82 C81 C80 89(3) . . ? C83 C82 C84 27(5) . 2_766 ? C83 C82 C79 153(8) . . ? C84 C82 C79 134(6) 2_766 . ? C83 C82 C81 62(6) . . ? C84 C82 C81 45(3) 2_766 . ? C79 C82 C81 92(4) . . ? C84 C83 C82 99(10) 2_766 . ? C84 C83 C81 47(10) 2_766 . ? C82 C83 C81 78(6) . . ? C84 C83 C85 62(10) 2_766 2_766 ? C82 C83 C85 151(9) . 2_766 ? C81 C83 C85 99(5) . 2_766 ? C83 C84 C85 95(10) 2_766 . ? C83 C84 C81 112(10) 2_766 2_766 ? C85 C84 C81 131(6) . 2_766 ? C83 C84 C82 54(10) 2_766 2_766 ? C85 C84 C82 143(6) . 2_766 ? C81 C84 C82 84(5) 2_766 2_766 ? C79 C78 C80 118(6) . . ? C84 C85 C83 23(4) . 2_766 ? _diffrn_measured_fraction_theta_max 0.873 _diffrn_reflns_theta_full 28.76 _diffrn_measured_fraction_theta_full 0.873 _refine_diff_density_max 1.443 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.146 # Attachment 'amended_cluster5-681958-W1070m1.cif' data_w1070m _database_code_depnum_ccdc_archive 'CCDC 681958' #TrackingRef 'amended_cluster5-681958-W1070m1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H22 O16 P2 Ru6' _chemical_formula_weight 1474.98 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.379(3) _cell_length_b 12.392(3) _cell_length_c 16.831(5) _cell_angle_alpha 91.301(4) _cell_angle_beta 102.332(5) _cell_angle_gamma 103.216(4) _cell_volume 2250.7(10) _cell_formula_units_Z 2 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 885 _cell_measurement_theta_min 2.76 _cell_measurement_theta_max 27.36 _exptl_crystal_description blob _exptl_crystal_colour Dark _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.075 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.176 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 2.106 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.3104 _exptl_absorpt_correction_T_max 0.5039 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18921 _diffrn_reflns_av_R_equivalents 0.0758 _diffrn_reflns_av_sigmaI/netI 0.1287 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_theta_max 28.59 _reflns_number_total 9877 _reflns_number_gt 5464 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constrained _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef refined _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 9877 _refine_ls_number_parameters 613 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1244 _refine_ls_R_factor_gt 0.0606 _refine_ls_wR_factor_ref 0.1452 _refine_ls_wR_factor_gt 0.1225 _refine_ls_goodness_of_fit_ref 0.865 _refine_ls_restrained_S_all 0.865 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.84539(7) 0.35281(6) 0.31831(4) 0.02161(18) Uani 1 1 d . . . Ru2 Ru 0.64220(7) 0.40351(6) 0.36784(5) 0.02497(19) Uani 1 1 d . . . Ru3 Ru 0.60188(7) 0.30613(6) 0.20103(4) 0.02124(18) Uani 1 1 d . . . Ru4 Ru 0.49435(7) 0.17504(6) 0.31941(5) 0.02482(19) Uani 1 1 d . . . Ru5 Ru 0.73164(7) 0.20848(6) 0.42895(5) 0.0267(2) Uani 1 1 d . . . Ru6 Ru 0.70043(7) 0.12498(6) 0.26334(4) 0.02156(18) Uani 1 1 d . . . P1 P 0.7492(2) 0.41211(19) 0.14064(14) 0.0236(5) Uani 1 1 d . . . P2 P 0.8750(2) 0.16983(19) 0.20803(14) 0.0231(5) Uani 1 1 d . . . O1 O 1.1623(6) 0.3033(6) 0.2572(5) 0.0426(19) Uani 1 1 d . . . O2 O 0.9914(6) 0.6121(5) 0.2185(4) 0.0345(16) Uani 1 1 d . . . O3 O 1.0800(7) 0.4396(7) 0.4477(5) 0.054(2) Uani 1 1 d . . . O4 O 0.8629(7) 0.5947(5) 0.3707(4) 0.0412(18) Uani 1 1 d . . . O5 O 0.4796(8) 0.5587(7) 0.3082(5) 0.059(2) Uani 1 1 d . . . O6 O 0.6443(7) 0.5065(6) 0.5333(4) 0.049(2) Uani 1 1 d . . . O7 O 0.4824(6) 0.1441(5) 0.0541(4) 0.0356(17) Uani 1 1 d . . . O8 O 0.4134(7) 0.4405(6) 0.1406(4) 0.046(2) Uani 1 1 d . . . O9 O 0.2777(7) 0.1603(7) 0.1749(5) 0.049(2) Uani 1 1 d . . . O10 O 0.3982(8) -0.0733(6) 0.3303(6) 0.064(3) Uani 1 1 d . . . O11 O 0.3676(8) 0.2573(6) 0.4426(5) 0.057(2) Uani 1 1 d . . . O12 O 0.6209(7) -0.0169(6) 0.4836(4) 0.047(2) Uani 1 1 d . . . O13 O 0.7177(11) 0.3046(7) 0.5926(5) 0.083(3) Uani 1 1 d . . . O14 O 0.9957(8) 0.1908(7) 0.5051(5) 0.059(2) Uani 1 1 d . . . O15 O 0.7894(7) -0.0593(6) 0.3550(4) 0.0411(18) Uani 1 1 d . . . O16 O 0.5287(7) -0.0605(6) 0.1444(4) 0.0457(19) Uani 1 1 d . . . C1 C 0.8980(8) 0.4147(7) 0.2067(5) 0.022(2) Uani 1 1 d . . . C2 C 0.9491(8) 0.3179(7) 0.2294(5) 0.022(2) Uani 1 1 d . . . C3 C 1.0877(9) 0.3579(8) 0.2517(5) 0.028(2) Uani 1 1 d . . . C4 C 1.1206(9) 0.4845(7) 0.2582(6) 0.030(2) Uani 1 1 d . . . H4A H 1.1570 0.5136 0.3149 0.036 Uiso 1 1 calc R . . H4B H 1.1799 0.5132 0.2248 0.036 Uiso 1 1 calc R . . C5 C 1.0011(9) 0.5172(8) 0.2276(6) 0.028(2) Uani 1 1 d . . . C6 C 0.7562(9) 0.3671(7) 0.0383(5) 0.025(2) Uani 1 1 d . . . C7 C 0.6482(9) 0.3392(7) -0.0225(6) 0.030(2) Uani 1 1 d . . . H7 H 0.5713 0.3356 -0.0093 0.036 Uiso 1 1 calc R . . C8 C 0.6533(10) 0.3166(8) -0.1027(6) 0.035(2) Uani 1 1 d . . . H8 H 0.5802 0.2980 -0.1438 0.042 Uiso 1 1 calc R . . C9 C 0.7668(12) 0.3215(8) -0.1215(6) 0.043(3) Uani 1 1 d . . . H9 H 0.7702 0.3053 -0.1757 0.051 Uiso 1 1 calc R . . C10 C 0.8761(10) 0.3502(7) -0.0615(6) 0.034(2) Uani 1 1 d . . . H10 H 0.9528 0.3532 -0.0749 0.041 Uiso 1 1 calc R . . C11 C 0.8702(9) 0.3741(7) 0.0180(6) 0.032(2) Uani 1 1 d . . . H11 H 0.9437 0.3952 0.0587 0.038 Uiso 1 1 calc R . . C12 C 0.7361(9) 0.5554(7) 0.1253(6) 0.028(2) Uani 1 1 d . . . C13 C 0.7076(9) 0.6190(8) 0.1852(6) 0.035(2) Uani 1 1 d . . . H13 H 0.6979 0.5887 0.2348 0.042 Uiso 1 1 calc R . . C14 C 0.6938(10) 0.7248(8) 0.1727(7) 0.042(3) Uani 1 1 d . . . H14 H 0.6770 0.7676 0.2138 0.051 Uiso 1 1 calc R . . C15 C 0.7048(9) 0.7676(8) 0.0986(7) 0.038(3) Uani 1 1 d . . . H15 H 0.6947 0.8398 0.0891 0.045 Uiso 1 1 calc R . . C16 C 0.7297(10) 0.7066(8) 0.0402(6) 0.039(3) Uani 1 1 d . . . H16 H 0.7341 0.7361 -0.0103 0.047 Uiso 1 1 calc R . . C17 C 0.7492(9) 0.6014(7) 0.0523(6) 0.032(2) Uani 1 1 d . . . H17 H 0.7709 0.5617 0.0117 0.038 Uiso 1 1 calc R . . C18 C 0.8689(8) 0.1358(7) 0.1017(6) 0.026(2) Uani 1 1 d . . . C19 C 0.9830(9) 0.1553(7) 0.0765(6) 0.028(2) Uani 1 1 d . . . H19 H 1.0575 0.1878 0.1141 0.033 Uiso 1 1 calc R . . C20 C 0.9850(10) 0.1267(8) -0.0024(6) 0.036(2) Uani 1 1 d . . . H20 H 1.0606 0.1380 -0.0188 0.043 Uiso 1 1 calc R . . C21 C 0.8732(10) 0.0807(8) -0.0580(6) 0.038(3) Uani 1 1 d . . . H21 H 0.8746 0.0622 -0.1123 0.046 Uiso 1 1 calc R . . C22 C 0.7623(10) 0.0621(8) -0.0358(6) 0.035(2) Uani 1 1 d . . . H22 H 0.6881 0.0318 -0.0742 0.042 Uiso 1 1 calc R . . C23 C 0.7604(9) 0.0888(7) 0.0457(6) 0.031(2) Uani 1 1 d . . . H23 H 0.6846 0.0744 0.0620 0.037 Uiso 1 1 calc R . . C24 C 0.9816(9) 0.0882(8) 0.2583(6) 0.029(2) Uani 1 1 d . . . C25 C 1.0549(9) 0.1180(8) 0.3370(6) 0.033(2) Uani 1 1 d . . . H25 H 1.0622 0.1884 0.3623 0.040 Uiso 1 1 calc R . . C26 C 1.1176(10) 0.0439(10) 0.3784(7) 0.047(3) Uani 1 1 d . . . H26 H 1.1664 0.0634 0.4315 0.057 Uiso 1 1 calc R . . C27 C 1.1064(11) -0.0605(10) 0.3391(8) 0.053(3) Uani 1 1 d . . . H27 H 1.1497 -0.1103 0.3659 0.064 Uiso 1 1 calc R . . C28 C 1.0333(11) -0.0909(9) 0.2623(7) 0.049(3) Uani 1 1 d . . . H28 H 1.0258 -0.1613 0.2369 0.059 Uiso 1 1 calc R . . C29 C 0.9701(9) -0.0166(8) 0.2221(6) 0.033(2) Uani 1 1 d . . . H29 H 0.9191 -0.0378 0.1698 0.039 Uiso 1 1 calc R . . C30 C 0.6689(8) 0.2634(7) 0.3150(5) 0.0229(19) Uani 1 1 d . . . C31 C 0.9934(10) 0.4048(9) 0.3969(6) 0.035(2) Uani 1 1 d . . . C32 C 0.8069(9) 0.5032(8) 0.3588(5) 0.030(2) Uani 1 1 d . . . C33 C 0.5421(10) 0.4996(9) 0.3285(6) 0.036(2) Uani 1 1 d . . . C34 C 0.6451(9) 0.4668(8) 0.4727(6) 0.031(2) Uani 1 1 d . . . C35 C 0.5330(8) 0.2041(7) 0.1102(6) 0.024(2) Uani 1 1 d . . . C36 C 0.4881(9) 0.3945(7) 0.1653(6) 0.029(2) Uani 1 1 d . . . C37 C 0.3614(9) 0.1709(8) 0.2280(6) 0.030(2) Uani 1 1 d . . . C38 C 0.4350(9) 0.0199(9) 0.3273(7) 0.039(3) Uani 1 1 d . . . C39 C 0.4173(9) 0.2318(8) 0.3959(6) 0.035(2) Uani 1 1 d . . . C40 C 0.6585(9) 0.0679(8) 0.4608(6) 0.031(2) Uani 1 1 d . . . C41 C 0.7230(12) 0.2737(8) 0.5294(7) 0.048(3) Uani 1 1 d . . . C42 C 0.8987(11) 0.2002(9) 0.4746(6) 0.039(3) Uani 1 1 d . . . C43 C 0.7597(9) 0.0117(8) 0.3239(6) 0.030(2) Uani 1 1 d . . . C44 C 0.5960(9) 0.0114(8) 0.1863(6) 0.029(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0271(4) 0.0163(4) 0.0209(4) 0.0039(3) 0.0069(3) 0.0024(3) Ru2 0.0337(5) 0.0186(4) 0.0244(4) 0.0021(3) 0.0104(3) 0.0063(3) Ru3 0.0275(4) 0.0155(4) 0.0212(4) 0.0048(3) 0.0067(3) 0.0046(3) Ru4 0.0288(4) 0.0190(4) 0.0284(4) 0.0043(3) 0.0120(3) 0.0037(3) Ru5 0.0366(5) 0.0218(4) 0.0219(4) 0.0082(3) 0.0085(4) 0.0051(4) Ru6 0.0276(4) 0.0139(4) 0.0243(4) 0.0047(3) 0.0090(3) 0.0040(3) P1 0.0339(14) 0.0138(11) 0.0231(13) 0.0067(10) 0.0083(11) 0.0037(10) P2 0.0299(13) 0.0149(11) 0.0258(13) 0.0039(10) 0.0092(11) 0.0048(10) O1 0.031(4) 0.032(4) 0.069(6) 0.011(4) 0.016(4) 0.010(3) O2 0.042(4) 0.016(3) 0.044(4) 0.008(3) 0.012(3) 0.001(3) O3 0.039(5) 0.070(6) 0.037(5) 0.002(4) -0.004(4) -0.007(4) O4 0.056(5) 0.020(4) 0.043(5) -0.005(3) 0.019(4) -0.006(3) O5 0.091(7) 0.061(6) 0.045(5) 0.013(4) 0.019(5) 0.053(5) O6 0.070(6) 0.054(5) 0.030(4) -0.006(4) 0.019(4) 0.023(4) O7 0.040(4) 0.031(4) 0.030(4) 0.001(3) 0.000(3) 0.006(3) O8 0.051(5) 0.042(5) 0.050(5) 0.005(4) -0.001(4) 0.030(4) O9 0.033(4) 0.062(5) 0.051(5) 0.004(4) 0.004(4) 0.016(4) O10 0.069(6) 0.022(4) 0.097(7) 0.016(4) 0.024(5) -0.001(4) O11 0.077(6) 0.035(5) 0.067(6) -0.004(4) 0.047(5) 0.003(4) O12 0.049(5) 0.040(5) 0.054(5) 0.024(4) 0.021(4) 0.006(4) O13 0.169(10) 0.051(6) 0.036(5) -0.001(4) 0.025(6) 0.041(6) O14 0.045(5) 0.078(6) 0.051(5) 0.031(5) 0.007(4) 0.010(5) O15 0.054(5) 0.035(4) 0.047(5) 0.025(4) 0.022(4) 0.023(4) O16 0.053(5) 0.028(4) 0.046(5) -0.001(4) 0.001(4) 0.000(4) C1 0.028(5) 0.012(4) 0.025(5) 0.003(4) 0.009(4) 0.001(4) C2 0.027(5) 0.013(4) 0.021(5) 0.000(4) 0.000(4) 0.001(4) C3 0.031(5) 0.027(5) 0.022(5) 0.005(4) 0.006(4) 0.001(4) C4 0.034(6) 0.021(5) 0.032(6) 0.004(4) 0.011(5) -0.001(4) C5 0.039(6) 0.023(5) 0.026(5) 0.001(4) 0.019(5) 0.003(4) C6 0.041(6) 0.012(4) 0.022(5) 0.007(4) 0.009(4) 0.004(4) C7 0.039(6) 0.021(5) 0.029(5) 0.007(4) 0.009(5) 0.001(4) C8 0.053(7) 0.028(5) 0.020(5) 0.003(4) 0.002(5) 0.004(5) C9 0.084(9) 0.023(5) 0.023(6) 0.003(4) 0.017(6) 0.010(6) C10 0.050(7) 0.019(5) 0.040(6) 0.013(4) 0.024(5) 0.008(5) C11 0.039(6) 0.023(5) 0.033(6) 0.014(4) 0.017(5) -0.002(4) C12 0.042(6) 0.011(4) 0.032(5) 0.013(4) 0.008(5) 0.005(4) C13 0.055(7) 0.021(5) 0.035(6) 0.004(4) 0.021(5) 0.009(5) C14 0.068(8) 0.021(5) 0.043(7) 0.001(5) 0.018(6) 0.017(5) C15 0.043(6) 0.016(5) 0.049(7) 0.015(5) 0.003(5) 0.003(5) C16 0.058(7) 0.026(6) 0.034(6) 0.016(5) 0.011(5) 0.011(5) C17 0.037(6) 0.016(5) 0.040(6) 0.011(4) 0.010(5) 0.000(4) C18 0.028(5) 0.017(5) 0.036(6) 0.003(4) 0.006(4) 0.009(4) C19 0.032(5) 0.025(5) 0.027(5) -0.001(4) 0.008(4) 0.006(4) C20 0.045(6) 0.027(6) 0.037(6) 0.005(5) 0.018(5) 0.003(5) C21 0.053(7) 0.030(6) 0.037(6) 0.002(5) 0.027(6) 0.006(5) C22 0.051(7) 0.027(5) 0.022(5) 0.000(4) 0.001(5) 0.009(5) C23 0.043(6) 0.024(5) 0.029(5) 0.007(4) 0.011(5) 0.012(5) C24 0.041(6) 0.026(5) 0.034(6) 0.017(4) 0.025(5) 0.016(5) C25 0.038(6) 0.030(6) 0.034(6) 0.011(5) 0.011(5) 0.009(5) C26 0.041(7) 0.058(8) 0.044(7) 0.030(6) 0.001(5) 0.020(6) C27 0.058(8) 0.054(8) 0.063(9) 0.036(7) 0.029(7) 0.027(7) C28 0.078(9) 0.029(6) 0.056(8) 0.019(6) 0.032(7) 0.029(6) C29 0.037(6) 0.024(5) 0.042(6) 0.005(5) 0.017(5) 0.011(5) C30 0.031(5) 0.018(4) 0.023(5) 0.007(4) 0.009(4) 0.011(4) C31 0.039(6) 0.042(6) 0.029(6) 0.013(5) 0.022(5) 0.004(5) C32 0.040(6) 0.030(6) 0.021(5) 0.010(4) 0.009(4) 0.006(5) C33 0.048(7) 0.036(6) 0.029(6) -0.004(5) 0.015(5) 0.018(5) C34 0.032(6) 0.029(5) 0.040(6) 0.011(5) 0.015(5) 0.013(5) C35 0.026(5) 0.020(5) 0.029(5) 0.009(4) 0.005(4) 0.013(4) C36 0.036(6) 0.020(5) 0.032(6) 0.005(4) 0.006(5) 0.010(4) C37 0.024(5) 0.026(5) 0.044(6) 0.007(5) 0.013(5) 0.007(4) C38 0.036(6) 0.034(6) 0.051(7) 0.002(5) 0.015(5) 0.012(5) C39 0.034(6) 0.028(6) 0.041(6) -0.002(5) 0.014(5) 0.002(5) C40 0.038(6) 0.027(5) 0.029(5) 0.011(4) 0.009(5) 0.006(5) C41 0.091(10) 0.025(6) 0.036(7) 0.013(5) 0.020(6) 0.021(6) C42 0.047(7) 0.037(6) 0.030(6) 0.016(5) 0.013(5) -0.001(5) C43 0.037(6) 0.023(5) 0.033(6) -0.002(4) 0.015(5) 0.009(5) C44 0.035(6) 0.021(5) 0.036(6) 0.005(4) 0.009(5) 0.014(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C31 1.875(11) . ? Ru1 C30 2.049(9) . ? Ru1 C32 2.139(10) . ? Ru1 C2 2.186(9) . ? Ru1 C1 2.193(8) . ? Ru1 Ru2 2.8106(12) . ? Ru1 Ru5 2.9094(11) . ? Ru1 Ru6 2.9406(12) . ? Ru1 Ru3 2.9644(12) . ? Ru2 C33 1.867(11) . ? Ru2 C34 1.905(10) . ? Ru2 C32 2.033(10) . ? Ru2 C30 2.045(9) . ? Ru2 Ru3 2.9314(13) . ? Ru2 Ru4 2.9397(12) . ? Ru2 Ru5 2.9538(12) . ? Ru3 C35 1.869(10) . ? Ru3 C36 1.893(10) . ? Ru3 C30 2.037(9) . ? Ru3 P1 2.313(2) . ? Ru3 Ru6 2.8552(12) . ? Ru3 Ru4 2.8958(11) . ? Ru4 C37 1.904(11) . ? Ru4 C38 1.904(11) . ? Ru4 C39 1.909(10) . ? Ru4 C30 2.054(9) . ? Ru4 Ru5 2.8616(13) . ? Ru4 Ru6 2.8910(12) . ? Ru5 C40 1.893(9) . ? Ru5 C41 1.888(11) . ? Ru5 C42 1.919(12) . ? Ru5 C30 2.085(9) . ? Ru5 Ru6 2.8714(13) . ? Ru6 C44 1.889(10) . ? Ru6 C43 1.915(10) . ? Ru6 C30 2.043(9) . ? Ru6 P2 2.330(2) . ? P1 C1 1.809(9) . ? P1 C6 1.822(9) . ? P1 C12 1.835(9) . ? P2 C18 1.812(10) . ? P2 C2 1.828(8) . ? P2 C24 1.836(10) . ? O1 C3 1.192(11) . ? O2 C5 1.216(10) . ? O3 C31 1.147(11) . ? O4 C32 1.156(10) . ? O5 C33 1.143(11) . ? O6 C34 1.126(11) . ? O7 C35 1.148(10) . ? O8 C36 1.142(10) . ? O9 C37 1.139(11) . ? O10 C38 1.141(11) . ? O11 C39 1.140(11) . ? O12 C40 1.147(10) . ? O13 C41 1.141(12) . ? O14 C42 1.147(12) . ? O15 C43 1.116(11) . ? O16 C44 1.142(11) . ? C1 C2 1.472(11) . ? C1 C5 1.496(12) . ? C2 C3 1.501(12) . ? C3 C4 1.523(12) . ? C4 C5 1.497(13) . ? C6 C7 1.388(13) . ? C6 C11 1.396(13) . ? C7 C8 1.389(12) . ? C8 C9 1.382(15) . ? C9 C10 1.392(14) . ? C10 C11 1.383(13) . ? C12 C17 1.389(12) . ? C12 C13 1.402(13) . ? C13 C14 1.371(12) . ? C14 C15 1.386(14) . ? C15 C16 1.342(14) . ? C16 C17 1.383(12) . ? C18 C23 1.379(12) . ? C18 C19 1.422(12) . ? C19 C20 1.372(12) . ? C20 C21 1.399(14) . ? C21 C22 1.364(13) . ? C22 C23 1.410(12) . ? C24 C25 1.397(13) . ? C24 C29 1.389(12) . ? C25 C26 1.398(13) . ? C26 C27 1.405(16) . ? C27 C28 1.372(16) . ? C28 C29 1.395(13) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C31 Ru1 C30 137.4(4) . . ? C31 Ru1 C32 82.5(4) . . ? C30 Ru1 C32 92.2(4) . . ? C31 Ru1 C2 90.5(4) . . ? C30 Ru1 C2 122.0(3) . . ? C32 Ru1 C2 132.1(3) . . ? C31 Ru1 C1 102.0(4) . . ? C30 Ru1 C1 120.6(3) . . ? C32 Ru1 C1 96.0(3) . . ? C2 Ru1 C1 39.3(3) . . ? C31 Ru1 Ru2 111.9(3) . . ? C30 Ru1 Ru2 46.6(2) . . ? C32 Ru1 Ru2 46.1(3) . . ? C2 Ru1 Ru2 155.0(2) . . ? C1 Ru1 Ru2 121.0(2) . . ? C31 Ru1 Ru5 92.8(3) . . ? C30 Ru1 Ru5 45.8(2) . . ? C32 Ru1 Ru5 97.5(2) . . ? C2 Ru1 Ru5 130.3(2) . . ? C1 Ru1 Ru5 161.1(2) . . ? Ru2 Ru1 Ru5 62.15(3) . . ? C31 Ru1 Ru6 130.7(3) . . ? C30 Ru1 Ru6 44.0(2) . . ? C32 Ru1 Ru6 135.9(3) . . ? C2 Ru1 Ru6 82.3(2) . . ? C1 Ru1 Ru6 102.4(2) . . ? Ru2 Ru1 Ru6 90.58(3) . . ? Ru5 Ru1 Ru6 58.79(3) . . ? C31 Ru1 Ru3 170.4(3) . . ? C30 Ru1 Ru3 43.3(2) . . ? C32 Ru1 Ru3 88.0(3) . . ? C2 Ru1 Ru3 95.4(2) . . ? C1 Ru1 Ru3 78.3(2) . . ? Ru2 Ru1 Ru3 60.94(3) . . ? Ru5 Ru1 Ru3 89.06(3) . . ? Ru6 Ru1 Ru3 57.83(3) . . ? C33 Ru2 C34 84.8(4) . . ? C33 Ru2 C32 97.6(4) . . ? C34 Ru2 C32 95.0(4) . . ? C33 Ru2 C30 131.6(4) . . ? C34 Ru2 C30 140.0(4) . . ? C32 Ru2 C30 95.5(4) . . ? C33 Ru2 Ru1 131.6(3) . . ? C34 Ru2 Ru1 125.7(3) . . ? C32 Ru2 Ru1 49.3(3) . . ? C30 Ru2 Ru1 46.7(3) . . ? C33 Ru2 Ru3 89.3(3) . . ? C34 Ru2 Ru3 172.2(3) . . ? C32 Ru2 Ru3 90.9(3) . . ? C30 Ru2 Ru3 44.0(2) . . ? Ru1 Ru2 Ru3 62.12(3) . . ? C33 Ru2 Ru4 107.5(3) . . ? C34 Ru2 Ru4 117.9(3) . . ? C32 Ru2 Ru4 139.6(3) . . ? C30 Ru2 Ru4 44.3(3) . . ? Ru1 Ru2 Ru4 90.96(3) . . ? Ru3 Ru2 Ru4 59.11(3) . . ? C33 Ru2 Ru5 163.7(3) . . ? C34 Ru2 Ru5 95.3(3) . . ? C32 Ru2 Ru5 98.7(3) . . ? C30 Ru2 Ru5 44.9(2) . . ? Ru1 Ru2 Ru5 60.56(3) . . ? Ru3 Ru2 Ru5 88.85(3) . . ? Ru4 Ru2 Ru5 58.10(3) . . ? C35 Ru3 C36 92.1(4) . . ? C35 Ru3 C30 124.0(4) . . ? C36 Ru3 C30 130.3(4) . . ? C35 Ru3 P1 94.1(3) . . ? C36 Ru3 P1 92.3(3) . . ? C30 Ru3 P1 114.9(3) . . ? C35 Ru3 Ru6 81.7(3) . . ? C36 Ru3 Ru6 161.0(3) . . ? C30 Ru3 Ru6 45.7(2) . . ? P1 Ru3 Ru6 106.04(7) . . ? C35 Ru3 Ru4 97.9(3) . . ? C36 Ru3 Ru4 103.1(3) . . ? C30 Ru3 Ru4 45.2(3) . . ? P1 Ru3 Ru4 160.04(7) . . ? Ru6 Ru3 Ru4 60.35(3) . . ? C35 Ru3 Ru2 158.1(3) . . ? C36 Ru3 Ru2 89.4(3) . . ? C30 Ru3 Ru2 44.2(2) . . ? P1 Ru3 Ru2 107.70(7) . . ? Ru6 Ru3 Ru2 89.89(3) . . ? Ru4 Ru3 Ru2 60.59(3) . . ? C35 Ru3 Ru1 131.9(3) . . ? C36 Ru3 Ru1 132.7(3) . . ? C30 Ru3 Ru1 43.6(3) . . ? P1 Ru3 Ru1 71.33(7) . . ? Ru6 Ru3 Ru1 60.67(3) . . ? Ru4 Ru3 Ru1 88.81(3) . . ? Ru2 Ru3 Ru1 56.94(3) . . ? C37 Ru4 C38 90.0(4) . . ? C37 Ru4 C39 94.8(4) . . ? C38 Ru4 C39 99.5(4) . . ? C37 Ru4 C30 118.7(4) . . ? C38 Ru4 C30 129.5(4) . . ? C39 Ru4 C30 116.6(4) . . ? C37 Ru4 Ru5 165.2(3) . . ? C38 Ru4 Ru5 99.0(3) . . ? C39 Ru4 Ru5 95.2(3) . . ? C30 Ru4 Ru5 46.7(2) . . ? C37 Ru4 Ru6 109.2(3) . . ? C38 Ru4 Ru6 88.2(3) . . ? C39 Ru4 Ru6 154.9(3) . . ? C30 Ru4 Ru6 45.0(2) . . ? Ru5 Ru4 Ru6 59.88(3) . . ? C37 Ru4 Ru3 74.0(3) . . ? C38 Ru4 Ru3 134.1(3) . . ? C39 Ru4 Ru3 124.0(3) . . ? C30 Ru4 Ru3 44.7(2) . . ? Ru5 Ru4 Ru3 91.37(3) . . ? Ru6 Ru4 Ru3 59.13(3) . . ? C37 Ru4 Ru2 111.3(3) . . ? C38 Ru4 Ru2 158.2(3) . . ? C39 Ru4 Ru2 75.0(3) . . ? C30 Ru4 Ru2 44.1(2) . . ? Ru5 Ru4 Ru2 61.20(3) . . ? Ru6 Ru4 Ru2 89.03(3) . . ? Ru3 Ru4 Ru2 60.30(3) . . ? C40 Ru5 C41 89.0(4) . . ? C40 Ru5 C42 94.8(4) . . ? C41 Ru5 C42 90.1(5) . . ? C40 Ru5 C30 122.5(4) . . ? C41 Ru5 C30 124.8(4) . . ? C42 Ru5 C30 125.7(4) . . ? C40 Ru5 Ru4 82.2(3) . . ? C41 Ru5 Ru4 108.5(4) . . ? C42 Ru5 Ru4 161.1(3) . . ? C30 Ru5 Ru4 45.8(2) . . ? C40 Ru5 Ru6 93.0(3) . . ? C41 Ru5 Ru6 168.4(4) . . ? C42 Ru5 Ru6 101.2(3) . . ? C30 Ru5 Ru6 45.3(2) . . ? Ru4 Ru5 Ru6 60.57(3) . . ? C40 Ru5 Ru1 153.1(3) . . ? C41 Ru5 Ru1 117.9(3) . . ? C42 Ru5 Ru1 83.7(3) . . ? C30 Ru5 Ru1 44.8(2) . . ? Ru4 Ru5 Ru1 90.57(3) . . ? Ru6 Ru5 Ru1 61.15(3) . . ? C40 Ru5 Ru2 135.6(3) . . ? C41 Ru5 Ru2 81.5(3) . . ? C42 Ru5 Ru2 128.2(3) . . ? C30 Ru5 Ru2 43.8(2) . . ? Ru4 Ru5 Ru2 60.71(3) . . ? Ru6 Ru5 Ru2 89.14(3) . . ? Ru1 Ru5 Ru2 57.28(3) . . ? C44 Ru6 C43 88.0(4) . . ? C44 Ru6 C30 131.7(4) . . ? C43 Ru6 C30 124.2(4) . . ? C44 Ru6 P2 101.1(3) . . ? C43 Ru6 P2 92.3(3) . . ? C30 Ru6 P2 111.1(3) . . ? C44 Ru6 Ru3 98.1(3) . . ? C43 Ru6 Ru3 169.2(3) . . ? C30 Ru6 Ru3 45.5(2) . . ? P2 Ru6 Ru3 95.15(6) . . ? C44 Ru6 Ru5 140.3(3) . . ? C43 Ru6 Ru5 77.7(3) . . ? C30 Ru6 Ru5 46.5(2) . . ? P2 Ru6 Ru5 116.21(7) . . ? Ru3 Ru6 Ru5 92.00(3) . . ? C44 Ru6 Ru4 92.7(3) . . ? C43 Ru6 Ru4 110.6(3) . . ? C30 Ru6 Ru4 45.3(3) . . ? P2 Ru6 Ru4 153.73(7) . . ? Ru3 Ru6 Ru4 60.52(3) . . ? Ru5 Ru6 Ru4 59.55(3) . . ? C44 Ru6 Ru1 154.9(3) . . ? C43 Ru6 Ru1 114.6(3) . . ? C30 Ru6 Ru1 44.1(3) . . ? P2 Ru6 Ru1 68.82(6) . . ? Ru3 Ru6 Ru1 61.50(3) . . ? Ru5 Ru6 Ru1 60.06(3) . . ? Ru4 Ru6 Ru1 89.37(3) . . ? C1 P1 C6 107.0(4) . . ? C1 P1 C12 109.1(4) . . ? C6 P1 C12 100.2(4) . . ? C1 P1 Ru3 106.2(3) . . ? C6 P1 Ru3 118.5(3) . . ? C12 P1 Ru3 115.3(3) . . ? C18 P2 C2 106.8(4) . . ? C18 P2 C24 100.9(4) . . ? C2 P2 C24 109.4(4) . . ? C18 P2 Ru6 122.3(3) . . ? C2 P2 Ru6 110.2(3) . . ? C24 P2 Ru6 106.5(3) . . ? C2 C1 C5 108.4(7) . . ? C2 C1 P1 126.5(6) . . ? C5 C1 P1 123.1(6) . . ? C2 C1 Ru1 70.1(5) . . ? C5 C1 Ru1 109.8(6) . . ? P1 C1 Ru1 102.1(4) . . ? C1 C2 C3 107.5(7) . . ? C1 C2 P2 129.3(6) . . ? C3 C2 P2 120.9(6) . . ? C1 C2 Ru1 70.6(5) . . ? C3 C2 Ru1 117.9(6) . . ? P2 C2 Ru1 97.2(4) . . ? O1 C3 C2 127.6(9) . . ? O1 C3 C4 123.8(9) . . ? C2 C3 C4 108.3(8) . . ? C5 C4 C3 105.6(8) . . ? O2 C5 C4 124.9(9) . . ? O2 C5 C1 126.0(9) . . ? C4 C5 C1 109.0(8) . . ? C7 C6 C11 119.5(9) . . ? C7 C6 P1 119.5(7) . . ? C11 C6 P1 120.5(7) . . ? C6 C7 C8 120.3(10) . . ? C9 C8 C7 119.5(10) . . ? C10 C9 C8 121.0(9) . . ? C11 C10 C9 119.1(10) . . ? C10 C11 C6 120.6(9) . . ? C17 C12 C13 118.6(8) . . ? C17 C12 P1 120.4(7) . . ? C13 C12 P1 121.0(7) . . ? C14 C13 C12 121.0(9) . . ? C13 C14 C15 119.2(10) . . ? C16 C15 C14 120.3(9) . . ? C15 C16 C17 121.9(10) . . ? C16 C17 C12 119.0(9) . . ? C23 C18 C19 119.1(9) . . ? C23 C18 P2 123.2(7) . . ? C19 C18 P2 117.6(7) . . ? C20 C19 C18 120.3(9) . . ? C19 C20 C21 119.2(10) . . ? C22 C21 C20 121.7(10) . . ? C21 C22 C23 119.1(9) . . ? C18 C23 C22 120.5(9) . . ? C25 C24 C29 119.2(9) . . ? C25 C24 P2 122.5(7) . . ? C29 C24 P2 117.1(8) . . ? C24 C25 C26 120.4(10) . . ? C25 C26 C27 118.8(11) . . ? C28 C27 C26 121.1(11) . . ? C27 C28 C29 119.5(11) . . ? C24 C29 C28 121.0(10) . . ? Ru3 C30 Ru2 91.8(3) . . ? Ru3 C30 Ru6 88.8(3) . . ? Ru2 C30 Ru6 178.5(5) . . ? Ru3 C30 Ru4 90.1(4) . . ? Ru2 C30 Ru4 91.6(4) . . ? Ru6 C30 Ru4 89.7(3) . . ? Ru3 C30 Ru1 93.0(4) . . ? Ru2 C30 Ru1 86.7(3) . . ? Ru6 C30 Ru1 91.9(4) . . ? Ru4 C30 Ru1 176.5(5) . . ? Ru3 C30 Ru5 176.1(5) . . ? Ru2 C30 Ru5 91.3(4) . . ? Ru6 C30 Ru5 88.1(3) . . ? Ru4 C30 Ru5 87.5(3) . . ? Ru1 C30 Ru5 89.5(4) . . ? O3 C31 Ru1 175.8(9) . . ? O4 C32 Ru2 141.5(8) . . ? O4 C32 Ru1 133.8(8) . . ? Ru2 C32 Ru1 84.7(4) . . ? O5 C33 Ru2 176.6(9) . . ? O6 C34 Ru2 177.6(9) . . ? O7 C35 Ru3 174.7(8) . . ? O8 C36 Ru3 174.8(9) . . ? O9 C37 Ru4 174.6(9) . . ? O10 C38 Ru4 178.5(11) . . ? O11 C39 Ru4 174.7(9) . . ? O12 C40 Ru5 175.8(9) . . ? O13 C41 Ru5 174.3(9) . . ? O14 C42 Ru5 175.8(9) . . ? O15 C43 Ru6 175.3(9) . . ? O16 C44 Ru6 174.8(9) . . ? _diffrn_measured_fraction_theta_max 0.858 _diffrn_reflns_theta_full 28.59 _diffrn_measured_fraction_theta_full 0.858 _refine_diff_density_max 2.001 _refine_diff_density_min -1.702 _refine_diff_density_rms 0.218 # Attachment 'amended_cluster6-681959-W1410m1.cif' data_w1410m _database_code_depnum_ccdc_archive 'CCDC 681959' #TrackingRef 'amended_cluster6-681959-W1410m1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H22 O15 P2 Ru6' _chemical_formula_weight 1446.97 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9089(18) _cell_length_b 16.326(3) _cell_length_c 27.660(5) _cell_angle_alpha 103.363(3) _cell_angle_beta 97.888(3) _cell_angle_gamma 104.350(3) _cell_volume 4543.3(13) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 1024 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 28.09 _exptl_crystal_description block _exptl_crystal_colour Dark _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 2.115 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2776 _exptl_absorpt_coefficient_mu 2.083 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.6710 _exptl_absorpt_correction_T_max 0.9523 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38797 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_sigmaI/netI 0.0756 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 28.25 _reflns_number_total 20237 _reflns_number_gt 13855 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constrained _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20237 _refine_ls_number_parameters 1189 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0741 _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1065 _refine_ls_wR_factor_gt 0.0898 _refine_ls_goodness_of_fit_ref 0.901 _refine_ls_restrained_S_all 0.901 _refine_ls_shift/su_max 0.036 _refine_ls_shift/su_mean 0.002 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 0.22820(4) 1.01249(3) 0.117348(15) 0.02151(10) Uani 1 1 d . . . Ru2 Ru 0.23960(4) 1.01376(3) 0.223404(16) 0.02503(10) Uani 1 1 d . . . Ru3 Ru 0.47458(5) 0.95817(3) 0.223854(17) 0.03142(12) Uani 1 1 d . . . Ru4 Ru 0.46097(4) 0.97208(3) 0.118747(16) 0.02630(11) Uani 1 1 d . . . Ru5 Ru 0.25178(4) 0.85761(3) 0.144285(16) 0.02367(10) Uani 1 1 d . . . Ru6 Ru 0.45078(4) 1.11991(3) 0.197092(16) 0.02572(10) Uani 1 1 d . . . Ru7 Ru 0.86368(5) 0.75697(3) 0.418403(17) 0.02697(11) Uani 1 1 d . . . Ru8 Ru 0.86910(5) 0.70798(3) 0.308499(17) 0.02758(11) Uani 1 1 d . . . Ru9 Ru 0.82225(4) 0.52988(3) 0.308724(16) 0.02493(10) Uani 1 1 d . . . Ru10 Ru 0.83235(4) 0.57807(3) 0.416477(16) 0.02536(10) Uani 1 1 d . . . Ru11 Ru 1.04162(4) 0.66352(3) 0.382129(16) 0.02446(10) Uani 1 1 d . . . Ru12 Ru 0.64809(5) 0.62732(3) 0.346983(18) 0.03042(11) Uani 1 1 d . . . P1 P 0.15904(14) 0.81754(9) 0.05870(5) 0.0241(3) Uani 1 1 d . . . P2 P 0.30905(15) 1.16475(10) 0.24436(5) 0.0287(3) Uani 1 1 d . . . P3 P 1.04230(15) 0.79416(10) 0.48323(5) 0.0281(3) Uani 1 1 d . . . P4 P 0.83857(14) 0.58778(10) 0.24071(5) 0.0270(3) Uani 1 1 d . . . O1 O 0.0272(4) 0.9083(3) -0.02657(16) 0.0441(11) Uani 1 1 d . . . O2 O 0.4590(4) 1.0894(3) 0.02696(16) 0.0465(12) Uani 1 1 d . . . O3 O 0.2365(5) 1.1874(3) 0.09451(16) 0.0460(12) Uani 1 1 d . . . O4 O -0.0565(4) 0.9919(3) 0.11994(16) 0.0430(11) Uani 1 1 d . . . O5 O -0.0405(5) 0.9712(4) 0.23433(19) 0.0620(15) Uani 1 1 d . . . O6 O 0.3062(5) 1.0026(3) 0.33104(16) 0.0517(13) Uani 1 1 d . . . O7 O 0.6710(6) 1.0561(4) 0.3226(2) 0.085(2) Uani 1 1 d . . . O8 O 0.6853(5) 0.8914(5) 0.1816(2) 0.0772(19) Uani 1 1 d . . . O9 O 0.3909(5) 0.8032(4) 0.2674(2) 0.0674(16) Uani 1 1 d . . . O10 O 0.6942(4) 1.1124(3) 0.11008(18) 0.0530(13) Uani 1 1 d . . . O11 O 0.5369(5) 0.8142(3) 0.06377(19) 0.0586(14) Uani 1 1 d . . . O12 O 0.3772(5) 0.7101(3) 0.1368(2) 0.0585(14) Uani 1 1 d . . . O13 O 0.0207(4) 0.7635(3) 0.18084(17) 0.0484(12) Uani 1 1 d . . . O14 O 0.5264(5) 1.2660(3) 0.14677(17) 0.0540(13) Uani 1 1 d . . . O15 O 0.7018(5) 1.2142(3) 0.27253(19) 0.0632(15) Uani 1 1 d . . . O16 O 1.3411(4) 0.7626(3) 0.49377(18) 0.0507(12) Uani 1 1 d . . . O17 O 1.0614(5) 0.4741(3) 0.44860(19) 0.0528(13) Uani 1 1 d . . . O18 O 0.6787(5) 0.7713(3) 0.49131(18) 0.0533(13) Uani 1 1 d . . . O19 O 0.8778(5) 0.9327(3) 0.3951(2) 0.0601(14) Uani 1 1 d . . . O20 O 0.6727(6) 0.7848(4) 0.2632(2) 0.088(2) Uani 1 1 d . . . O21 O 1.0819(6) 0.8474(4) 0.2900(2) 0.100(3) Uani 1 1 d . . . O22 O 0.5809(4) 0.3758(3) 0.27312(17) 0.0498(12) Uani 1 1 d . . . O23 O 0.9692(5) 0.3967(4) 0.2827(2) 0.0691(16) Uani 1 1 d . . . O24 O 0.7796(4) 0.3795(3) 0.39272(17) 0.0456(11) Uani 1 1 d . . . O25 O 0.7185(5) 0.5910(4) 0.51188(19) 0.0644(15) Uani 1 1 d . . . O26 O 1.2061(5) 0.5477(4) 0.34421(18) 0.0601(14) Uani 1 1 d . . . O27 O 1.2614(5) 0.8079(3) 0.36882(19) 0.0591(14) Uani 1 1 d . . . O28 O 0.4902(5) 0.5442(4) 0.4145(2) 0.0747(17) Uani 1 1 d . . . O29 O 0.5315(5) 0.7796(4) 0.3684(2) 0.0762(18) Uani 1 1 d . . . O30 O 0.4322(5) 0.5277(4) 0.2543(2) 0.083(2) Uani 1 1 d . . . C1 C 0.3358(5) 0.9755(4) 0.0582(2) 0.0274(12) Uani 1 1 d . . . C2 C 0.2071(5) 0.9179(3) 0.03974(18) 0.0232(11) Uani 1 1 d . . . C3 C 0.1368(5) 0.9431(4) -0.0027(2) 0.0285(13) Uani 1 1 d . . . C4 C 0.2305(6) 1.0227(4) -0.0104(2) 0.0321(13) Uani 1 1 d . . . H4A H 0.2413 1.0113 -0.0457 0.038 Uiso 1 1 calc R . . H4B H 0.1986 1.0743 -0.0023 0.038 Uiso 1 1 calc R . . C5 C 0.3574(6) 1.0378(4) 0.0252(2) 0.0297(13) Uani 1 1 d . . . C6 C -0.0154(5) 0.7702(4) 0.0362(2) 0.0297(13) Uani 1 1 d . . . C7 C -0.1005(6) 0.7820(5) 0.0688(3) 0.0418(16) Uani 1 1 d . . . H7 H -0.0681 0.8178 0.1024 0.050 Uiso 1 1 calc R . . C8 C -0.2309(7) 0.7420(6) 0.0524(3) 0.064(2) Uani 1 1 d . . . H8 H -0.2868 0.7485 0.0751 0.077 Uiso 1 1 calc R . . C9 C -0.2803(8) 0.6920(6) 0.0027(4) 0.073(3) Uani 1 1 d . . . H9 H -0.3700 0.6665 -0.0089 0.087 Uiso 1 1 calc R . . C10 C -0.1982(7) 0.6799(5) -0.0297(3) 0.059(2) Uani 1 1 d . . . H10 H -0.2316 0.6446 -0.0633 0.071 Uiso 1 1 calc R . . C11 C -0.0661(6) 0.7191(4) -0.0134(2) 0.0435(16) Uani 1 1 d . . . H11 H -0.0106 0.7110 -0.0361 0.052 Uiso 1 1 calc R . . C12 C 0.2154(5) 0.7346(4) 0.0186(2) 0.0316(13) Uani 1 1 d . . . C13 C 0.2853(6) 0.7509(5) -0.0179(2) 0.0445(17) Uani 1 1 d . . . H13 H 0.3047 0.8066 -0.0240 0.053 Uiso 1 1 calc R . . C14 C 0.3270(7) 0.6835(5) -0.0458(3) 0.056(2) Uani 1 1 d . . . H14 H 0.3750 0.6942 -0.0706 0.067 Uiso 1 1 calc R . . C15 C 0.2990(7) 0.6031(5) -0.0374(3) 0.057(2) Uani 1 1 d . . . H15 H 0.3270 0.5584 -0.0566 0.068 Uiso 1 1 calc R . . C16 C 0.2302(8) 0.5865(5) -0.0013(3) 0.055(2) Uani 1 1 d . . . H16 H 0.2122 0.5306 0.0044 0.066 Uiso 1 1 calc R . . C17 C 0.1872(7) 0.6504(4) 0.0268(2) 0.0421(16) Uani 1 1 d . . . H17 H 0.1391 0.6382 0.0513 0.051 Uiso 1 1 calc R . . C18 C 0.3507(5) 0.9856(4) 0.17215(19) 0.0256(12) Uani 1 1 d . . . C19 C 0.2080(6) 1.2235(4) 0.2178(2) 0.0314(13) Uani 1 1 d . . . C20 C 0.2648(6) 1.3050(4) 0.2092(2) 0.0422(16) Uani 1 1 d . . . H20 H 0.3551 1.3297 0.2181 0.051 Uiso 1 1 calc R . . C21 C 0.1891(7) 1.3485(5) 0.1879(3) 0.0496(18) Uani 1 1 d . . . H21 H 0.2281 1.4026 0.1822 0.059 Uiso 1 1 calc R . . C22 C 0.0563(8) 1.3135(5) 0.1748(3) 0.058(2) Uani 1 1 d . . . H22 H 0.0055 1.3434 0.1598 0.069 Uiso 1 1 calc R . . C23 C -0.0012(7) 1.2361(5) 0.1838(3) 0.059(2) Uani 1 1 d . . . H23 H -0.0918 1.2133 0.1756 0.071 Uiso 1 1 calc R . . C24 C 0.0738(6) 1.1901(4) 0.2050(2) 0.0428(16) Uani 1 1 d . . . H24 H 0.0333 1.1362 0.2107 0.051 Uiso 1 1 calc R . . C25 C 0.3646(6) 1.2270(4) 0.3106(2) 0.0327(14) Uani 1 1 d . . . C26 C 0.3118(6) 1.2940(4) 0.3317(2) 0.0442(17) Uani 1 1 d . . . H26 H 0.2519 1.3104 0.3109 0.053 Uiso 1 1 calc R . . C27 C 0.3487(8) 1.3357(5) 0.3833(3) 0.058(2) Uani 1 1 d . . . H27 H 0.3129 1.3801 0.3976 0.070 Uiso 1 1 calc R . . C28 C 0.4366(7) 1.3127(6) 0.4137(3) 0.061(2) Uani 1 1 d . . . H28 H 0.4616 1.3417 0.4486 0.074 Uiso 1 1 calc R . . C29 C 0.4887(7) 1.2474(5) 0.3933(2) 0.058(2) Uani 1 1 d . . . H29 H 0.5480 1.2312 0.4145 0.069 Uiso 1 1 calc R . . C30 C 0.4547(6) 1.2050(5) 0.3417(2) 0.0450(17) Uani 1 1 d . . . H30 H 0.4926 1.1615 0.3279 0.054 Uiso 1 1 calc R . . C31 C 0.2357(6) 1.1226(4) 0.1032(2) 0.0307(13) Uani 1 1 d . . . C32 C 0.0509(6) 0.9995(4) 0.1200(2) 0.0322(13) Uani 1 1 d . . . C33 C 0.0640(6) 0.9877(4) 0.2290(2) 0.0374(15) Uani 1 1 d . . . C34 C 0.2842(6) 1.0057(4) 0.2898(2) 0.0363(14) Uani 1 1 d . . . C35 C 0.6001(7) 1.0208(5) 0.2852(3) 0.0521(19) Uani 1 1 d . . . C36 C 0.6031(7) 0.9200(6) 0.1909(3) 0.055(2) Uani 1 1 d . . . C37 C 0.4210(6) 0.8605(5) 0.2502(3) 0.0461(17) Uani 1 1 d . . . C38 C 0.6024(6) 1.0623(5) 0.1132(2) 0.0397(15) Uani 1 1 d . . . C39 C 0.5079(6) 0.8738(4) 0.0835(2) 0.0371(15) Uani 1 1 d . . . C40 C 0.3277(6) 0.7642(4) 0.1393(2) 0.0365(14) Uani 1 1 d . . . C41 C 0.1077(6) 0.8017(4) 0.1684(2) 0.0355(14) Uani 1 1 d . . . C42 C 0.4960(6) 1.2106(4) 0.1659(2) 0.0363(15) Uani 1 1 d . . . C43 C 0.6064(6) 1.1771(4) 0.2452(2) 0.0409(16) Uani 1 1 d . . . C44 C 1.0210(5) 0.6129(4) 0.44888(19) 0.0252(12) Uani 1 1 d . . . C45 C 1.1063(5) 0.7023(4) 0.4668(2) 0.0278(12) Uani 1 1 d . . . C46 C 1.2443(6) 0.7008(4) 0.4810(2) 0.0327(13) Uani 1 1 d . . . C47 C 1.2414(6) 0.6060(4) 0.4768(2) 0.0365(14) Uani 1 1 d . . . H47A H 1.2957 0.5872 0.4536 0.044 Uiso 1 1 calc R . . H47B H 1.2729 0.5992 0.5102 0.044 Uiso 1 1 calc R . . C48 C 1.1028(6) 0.5529(4) 0.4567(2) 0.0340(14) Uani 1 1 d . . . C49 C 1.0099(6) 0.8003(4) 0.5471(2) 0.0316(13) Uani 1 1 d . . . C50 C 1.0392(6) 0.7452(4) 0.5741(2) 0.0385(15) Uani 1 1 d . . . H50 H 1.0720 0.6997 0.5590 0.046 Uiso 1 1 calc R . . C51 C 1.0207(7) 0.7560(5) 0.6242(3) 0.0525(19) Uani 1 1 d . . . H51 H 1.0392 0.7173 0.6426 0.063 Uiso 1 1 calc R . . C52 C 0.9750(7) 0.8241(5) 0.6459(3) 0.056(2) Uani 1 1 d . . . H52 H 0.9659 0.8335 0.6799 0.067 Uiso 1 1 calc R . . C53 C 0.9428(7) 0.8779(5) 0.6186(3) 0.055(2) Uani 1 1 d . . . H53 H 0.9072 0.9222 0.6331 0.066 Uiso 1 1 calc R . . C54 C 0.9625(7) 0.8673(4) 0.5691(2) 0.0458(17) Uani 1 1 d . . . H54 H 0.9435 0.9060 0.5507 0.055 Uiso 1 1 calc R . . C55 C 1.1755(6) 0.8948(4) 0.4945(2) 0.0340(14) Uani 1 1 d . . . C56 C 1.2641(6) 0.9276(4) 0.5409(2) 0.0427(16) Uani 1 1 d . . . H56 H 1.2558 0.8980 0.5662 0.051 Uiso 1 1 calc R . . C57 C 1.3635(6) 1.0034(4) 0.5493(3) 0.0480(18) Uani 1 1 d . . . H57 H 1.4209 1.0267 0.5810 0.058 Uiso 1 1 calc R . . C58 C 1.3799(7) 1.0454(4) 0.5121(3) 0.0516(19) Uani 1 1 d . . . H58 H 1.4505 1.0957 0.5181 0.062 Uiso 1 1 calc R . . C59 C 1.2935(7) 1.0143(4) 0.4659(3) 0.0492(18) Uani 1 1 d . . . H59 H 1.3046 1.0437 0.4406 0.059 Uiso 1 1 calc R . . C60 C 1.1892(6) 0.9387(4) 0.4571(2) 0.0393(15) Uani 1 1 d . . . H60 H 1.1288 0.9177 0.4261 0.047 Uiso 1 1 calc R . . C61 C 0.8432(5) 0.6466(3) 0.36408(19) 0.0252(12) Uani 1 1 d . . . C62 C 0.6991(5) 0.5613(4) 0.1889(2) 0.0294(13) Uani 1 1 d . . . C63 C 0.6842(6) 0.6240(4) 0.1635(2) 0.0408(15) Uani 1 1 d . . . H63 H 0.7448 0.6801 0.1734 0.049 Uiso 1 1 calc R . . C64 C 0.5795(6) 0.6031(5) 0.1234(2) 0.0447(16) Uani 1 1 d . . . H64 H 0.5707 0.6451 0.1061 0.054 Uiso 1 1 calc R . . C65 C 0.4896(6) 0.5228(5) 0.1089(2) 0.0449(17) Uani 1 1 d . . . H65 H 0.4183 0.5099 0.0823 0.054 Uiso 1 1 calc R . . C66 C 0.5041(6) 0.4608(5) 0.1337(2) 0.0465(17) Uani 1 1 d . . . H66 H 0.4424 0.4052 0.1238 0.056 Uiso 1 1 calc R . . C67 C 0.6090(6) 0.4793(4) 0.1732(2) 0.0373(15) Uani 1 1 d . . . H67 H 0.6187 0.4359 0.1893 0.045 Uiso 1 1 calc R . . C68 C 0.9660(6) 0.5729(4) 0.2063(2) 0.0319(13) Uani 1 1 d . . . C69 C 1.0947(6) 0.6104(4) 0.2296(2) 0.0398(15) Uani 1 1 d . . . H69 H 1.1168 0.6443 0.2637 0.048 Uiso 1 1 calc R . . C70 C 1.1911(7) 0.5990(5) 0.2040(3) 0.0481(17) Uani 1 1 d . . . H70 H 1.2781 0.6248 0.2208 0.058 Uiso 1 1 calc R . . C71 C 1.1615(8) 0.5500(5) 0.1537(3) 0.0532(19) Uani 1 1 d . . . H71 H 1.2275 0.5419 0.1362 0.064 Uiso 1 1 calc R . . C72 C 1.0339(8) 0.5134(5) 0.1299(3) 0.058(2) Uani 1 1 d . . . H72 H 1.0125 0.4800 0.0957 0.069 Uiso 1 1 calc R . . C73 C 0.9365(7) 0.5250(5) 0.1555(2) 0.0454(17) Uani 1 1 d . . . H73 H 0.8497 0.5003 0.1384 0.055 Uiso 1 1 calc R . . C74 C 0.7511(6) 0.7690(4) 0.4646(2) 0.0360(14) Uani 1 1 d . . . C75 C 0.8767(6) 0.8672(4) 0.4032(2) 0.0394(15) Uani 1 1 d . . . C76 C 0.7447(8) 0.7550(5) 0.2803(3) 0.0526(19) Uani 1 1 d . . . C77 C 1.0024(8) 0.7943(5) 0.2958(2) 0.055(2) Uani 1 1 d . . . C78 C 0.6701(6) 0.4365(4) 0.2861(2) 0.0349(14) Uani 1 1 d . . . C79 C 0.9174(6) 0.4484(4) 0.2925(2) 0.0391(15) Uani 1 1 d . . . C80 C 0.8043(6) 0.4541(4) 0.4013(2) 0.0344(14) Uani 1 1 d . . . C81 C 0.7637(6) 0.5872(4) 0.4765(3) 0.0407(15) Uani 1 1 d . . . C82 C 1.1399(6) 0.5883(5) 0.3584(2) 0.0402(15) Uani 1 1 d . . . C83 C 1.1763(6) 0.7561(4) 0.3730(2) 0.0382(15) Uani 1 1 d . . . C84 C 0.5616(6) 0.5707(5) 0.3913(3) 0.0460(17) Uani 1 1 d . . . C85 C 0.5784(7) 0.7247(5) 0.3608(2) 0.0502(18) Uani 1 1 d . . . C86 C 0.5138(7) 0.5642(5) 0.2888(3) 0.0510(18) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0239(2) 0.0241(2) 0.0162(2) 0.00585(17) 0.00256(17) 0.00708(18) Ru2 0.0272(2) 0.0279(2) 0.0163(2) 0.00557(18) 0.00316(18) 0.00269(19) Ru3 0.0288(3) 0.0402(3) 0.0243(2) 0.0133(2) -0.00154(19) 0.0079(2) Ru4 0.0230(2) 0.0334(3) 0.0226(2) 0.00791(19) 0.00436(18) 0.0084(2) Ru5 0.0273(2) 0.0251(2) 0.0194(2) 0.00784(18) 0.00376(18) 0.00791(19) Ru6 0.0260(2) 0.0272(2) 0.0192(2) 0.00543(18) 0.00267(18) 0.00128(19) Ru7 0.0340(3) 0.0234(2) 0.0232(2) 0.00349(18) 0.00546(19) 0.0109(2) Ru8 0.0379(3) 0.0228(2) 0.0220(2) 0.00705(18) 0.00434(19) 0.0090(2) Ru9 0.0315(3) 0.0217(2) 0.0205(2) 0.00429(17) 0.00512(18) 0.00738(19) Ru10 0.0316(3) 0.0245(2) 0.0214(2) 0.00688(18) 0.00787(19) 0.0089(2) Ru11 0.0284(2) 0.0260(2) 0.0197(2) 0.00611(18) 0.00550(18) 0.00901(19) Ru12 0.0294(3) 0.0306(3) 0.0298(3) 0.0051(2) 0.0036(2) 0.0105(2) P1 0.0256(7) 0.0257(8) 0.0207(7) 0.0059(6) 0.0063(6) 0.0066(6) P2 0.0332(8) 0.0268(8) 0.0191(7) 0.0022(6) 0.0034(6) 0.0015(6) P3 0.0347(8) 0.0258(8) 0.0221(7) 0.0038(6) 0.0050(6) 0.0088(7) P4 0.0321(8) 0.0260(8) 0.0217(7) 0.0058(6) 0.0041(6) 0.0075(6) O1 0.036(3) 0.046(3) 0.041(3) 0.018(2) -0.012(2) 0.001(2) O2 0.036(3) 0.055(3) 0.045(3) 0.027(2) 0.006(2) -0.003(2) O3 0.070(3) 0.032(3) 0.035(2) 0.013(2) -0.001(2) 0.015(2) O4 0.033(3) 0.058(3) 0.038(3) 0.011(2) 0.003(2) 0.016(2) O5 0.041(3) 0.082(4) 0.061(3) 0.024(3) 0.014(3) 0.008(3) O6 0.062(3) 0.061(3) 0.026(2) 0.017(2) 0.004(2) 0.005(3) O7 0.078(4) 0.094(5) 0.051(3) 0.014(3) -0.036(3) -0.001(3) O8 0.046(3) 0.138(6) 0.060(4) 0.031(4) 0.008(3) 0.049(4) O9 0.074(4) 0.064(4) 0.066(4) 0.042(3) -0.002(3) 0.009(3) O10 0.039(3) 0.060(3) 0.054(3) 0.016(3) 0.015(2) 0.000(2) O11 0.065(3) 0.061(3) 0.057(3) 0.008(3) 0.014(3) 0.038(3) O12 0.067(3) 0.052(3) 0.069(4) 0.020(3) 0.013(3) 0.038(3) O13 0.047(3) 0.052(3) 0.050(3) 0.026(2) 0.018(2) 0.006(2) O14 0.074(4) 0.039(3) 0.043(3) 0.019(2) 0.013(3) -0.001(2) O15 0.041(3) 0.061(3) 0.062(3) 0.012(3) -0.018(3) -0.010(3) O16 0.041(3) 0.047(3) 0.056(3) 0.011(2) -0.001(2) 0.008(2) O17 0.052(3) 0.036(3) 0.071(3) 0.017(2) 0.001(3) 0.017(2) O18 0.058(3) 0.055(3) 0.054(3) 0.014(3) 0.027(3) 0.024(3) O19 0.080(4) 0.028(3) 0.077(4) 0.021(3) 0.013(3) 0.019(3) O20 0.124(5) 0.120(6) 0.067(4) 0.047(4) 0.028(4) 0.096(5) O21 0.109(5) 0.091(5) 0.059(4) 0.045(4) -0.012(3) -0.051(4) O22 0.048(3) 0.037(3) 0.050(3) 0.006(2) 0.007(2) -0.006(2) O23 0.080(4) 0.058(3) 0.081(4) 0.009(3) 0.023(3) 0.047(3) O24 0.056(3) 0.029(3) 0.055(3) 0.017(2) 0.013(2) 0.012(2) O25 0.086(4) 0.095(4) 0.048(3) 0.038(3) 0.044(3) 0.057(3) O26 0.065(3) 0.076(4) 0.049(3) 0.005(3) 0.013(3) 0.048(3) O27 0.054(3) 0.058(3) 0.064(3) 0.024(3) 0.023(3) 0.001(3) O28 0.053(3) 0.092(5) 0.086(4) 0.038(4) 0.032(3) 0.012(3) O29 0.080(4) 0.081(4) 0.068(4) -0.003(3) -0.006(3) 0.057(4) O30 0.054(3) 0.089(5) 0.073(4) -0.025(3) -0.022(3) 0.026(3) C1 0.034(3) 0.027(3) 0.025(3) 0.006(2) 0.012(2) 0.012(3) C2 0.031(3) 0.026(3) 0.016(2) 0.005(2) 0.010(2) 0.012(2) C3 0.034(3) 0.029(3) 0.021(3) 0.004(2) 0.005(2) 0.008(3) C4 0.041(3) 0.038(3) 0.020(3) 0.013(2) 0.006(2) 0.012(3) C5 0.035(3) 0.031(3) 0.021(3) 0.006(2) 0.006(2) 0.008(3) C6 0.030(3) 0.028(3) 0.033(3) 0.018(3) 0.006(3) 0.005(3) C7 0.036(4) 0.052(4) 0.047(4) 0.026(3) 0.011(3) 0.017(3) C8 0.026(4) 0.090(7) 0.088(6) 0.049(5) 0.013(4) 0.015(4) C9 0.035(4) 0.074(6) 0.107(8) 0.054(6) -0.005(5) -0.004(4) C10 0.041(4) 0.051(5) 0.061(5) 0.015(4) -0.018(4) -0.013(4) C11 0.042(4) 0.043(4) 0.035(4) 0.011(3) -0.004(3) 0.001(3) C12 0.032(3) 0.031(3) 0.028(3) 0.002(3) 0.009(3) 0.006(3) C13 0.047(4) 0.050(4) 0.033(3) 0.008(3) 0.015(3) 0.009(3) C14 0.052(5) 0.071(6) 0.043(4) 0.002(4) 0.025(4) 0.020(4) C15 0.063(5) 0.053(5) 0.052(5) -0.007(4) 0.017(4) 0.029(4) C16 0.083(6) 0.038(4) 0.045(4) 0.006(3) 0.012(4) 0.026(4) C17 0.057(4) 0.033(4) 0.028(3) -0.001(3) 0.005(3) 0.007(3) C18 0.031(3) 0.026(3) 0.020(3) 0.009(2) 0.008(2) 0.006(2) C19 0.042(4) 0.025(3) 0.023(3) -0.005(2) 0.009(3) 0.009(3) C20 0.042(4) 0.036(4) 0.045(4) 0.011(3) 0.006(3) 0.007(3) C21 0.059(5) 0.037(4) 0.052(4) 0.011(3) 0.003(4) 0.018(3) C22 0.067(5) 0.055(5) 0.056(5) 0.014(4) 0.004(4) 0.035(4) C23 0.043(4) 0.058(5) 0.072(5) 0.011(4) 0.001(4) 0.017(4) C24 0.041(4) 0.038(4) 0.046(4) 0.006(3) 0.013(3) 0.009(3) C25 0.037(3) 0.032(3) 0.020(3) 0.002(2) 0.008(2) -0.002(3) C26 0.044(4) 0.052(4) 0.026(3) 0.000(3) 0.007(3) 0.003(3) C27 0.067(5) 0.052(5) 0.038(4) -0.012(3) 0.022(4) 0.002(4) C28 0.052(5) 0.084(6) 0.022(3) -0.010(4) 0.006(3) -0.003(4) C29 0.050(4) 0.078(6) 0.026(3) 0.005(4) 0.000(3) -0.001(4) C30 0.050(4) 0.053(4) 0.027(3) 0.012(3) 0.008(3) 0.006(3) C31 0.041(4) 0.032(3) 0.019(3) 0.010(2) 0.002(2) 0.010(3) C32 0.037(4) 0.038(4) 0.022(3) 0.012(3) 0.001(3) 0.012(3) C33 0.037(4) 0.044(4) 0.027(3) 0.008(3) 0.009(3) 0.006(3) C34 0.034(3) 0.037(4) 0.027(3) 0.004(3) 0.002(3) -0.001(3) C35 0.048(4) 0.056(5) 0.047(4) 0.021(4) -0.005(4) 0.008(4) C36 0.034(4) 0.082(6) 0.046(4) 0.017(4) 0.000(3) 0.017(4) C37 0.040(4) 0.053(5) 0.042(4) 0.016(3) -0.004(3) 0.011(3) C38 0.039(4) 0.048(4) 0.033(3) 0.011(3) 0.009(3) 0.013(3) C39 0.035(3) 0.048(4) 0.035(3) 0.014(3) 0.009(3) 0.021(3) C40 0.044(4) 0.038(4) 0.031(3) 0.011(3) 0.005(3) 0.018(3) C41 0.044(4) 0.029(3) 0.031(3) 0.005(3) 0.004(3) 0.011(3) C42 0.037(4) 0.038(4) 0.025(3) -0.001(3) 0.005(3) 0.004(3) C43 0.033(4) 0.047(4) 0.034(3) 0.012(3) 0.002(3) 0.000(3) C44 0.034(3) 0.029(3) 0.019(3) 0.009(2) 0.010(2) 0.017(3) C45 0.033(3) 0.034(3) 0.019(3) 0.008(2) 0.007(2) 0.012(3) C46 0.036(3) 0.039(4) 0.024(3) 0.010(3) 0.005(3) 0.012(3) C47 0.040(4) 0.037(4) 0.033(3) 0.011(3) 0.001(3) 0.015(3) C48 0.048(4) 0.036(4) 0.023(3) 0.011(3) 0.004(3) 0.020(3) C49 0.034(3) 0.028(3) 0.025(3) 0.000(2) 0.002(2) 0.004(3) C50 0.055(4) 0.038(4) 0.025(3) 0.006(3) 0.009(3) 0.021(3) C51 0.073(5) 0.053(5) 0.036(4) 0.020(3) 0.018(4) 0.015(4) C52 0.071(5) 0.061(5) 0.031(4) 0.009(4) 0.024(4) 0.007(4) C53 0.069(5) 0.057(5) 0.040(4) 0.002(4) 0.026(4) 0.021(4) C54 0.067(5) 0.043(4) 0.031(3) 0.005(3) 0.017(3) 0.023(4) C55 0.037(3) 0.028(3) 0.036(3) 0.007(3) 0.012(3) 0.009(3) C56 0.047(4) 0.036(4) 0.040(4) 0.009(3) 0.006(3) 0.007(3) C57 0.038(4) 0.040(4) 0.050(4) -0.006(3) 0.005(3) 0.003(3) C58 0.049(4) 0.027(4) 0.071(5) 0.003(4) 0.015(4) 0.007(3) C59 0.052(4) 0.034(4) 0.069(5) 0.021(4) 0.024(4) 0.013(3) C60 0.040(4) 0.034(4) 0.043(4) 0.011(3) 0.010(3) 0.008(3) C61 0.029(3) 0.025(3) 0.019(3) 0.005(2) 0.002(2) 0.007(2) C62 0.032(3) 0.033(3) 0.022(3) 0.009(2) 0.006(2) 0.008(3) C63 0.049(4) 0.037(4) 0.037(4) 0.017(3) 0.004(3) 0.009(3) C64 0.041(4) 0.054(4) 0.043(4) 0.021(3) 0.005(3) 0.015(3) C65 0.033(4) 0.064(5) 0.032(4) 0.008(3) 0.000(3) 0.013(3) C66 0.044(4) 0.045(4) 0.039(4) 0.006(3) -0.002(3) 0.002(3) C67 0.046(4) 0.035(4) 0.024(3) 0.005(3) 0.001(3) 0.006(3) C68 0.041(4) 0.026(3) 0.028(3) 0.010(2) 0.009(3) 0.008(3) C69 0.047(4) 0.041(4) 0.035(3) 0.015(3) 0.010(3) 0.013(3) C70 0.047(4) 0.050(4) 0.059(5) 0.025(4) 0.019(4) 0.021(3) C71 0.066(5) 0.046(4) 0.065(5) 0.021(4) 0.040(4) 0.029(4) C72 0.069(5) 0.056(5) 0.047(4) 0.003(4) 0.028(4) 0.019(4) C73 0.045(4) 0.053(4) 0.036(4) 0.007(3) 0.012(3) 0.013(3) C74 0.040(4) 0.028(3) 0.039(4) 0.003(3) 0.008(3) 0.013(3) C75 0.044(4) 0.035(4) 0.034(3) 0.003(3) 0.003(3) 0.012(3) C76 0.080(5) 0.060(5) 0.041(4) 0.023(4) 0.020(4) 0.049(4) C77 0.076(5) 0.041(4) 0.031(4) 0.016(3) -0.004(4) -0.011(4) C78 0.045(4) 0.028(3) 0.028(3) 0.003(3) 0.010(3) 0.007(3) C79 0.048(4) 0.038(4) 0.035(3) 0.010(3) 0.011(3) 0.017(3) C80 0.040(4) 0.030(4) 0.035(3) 0.011(3) 0.016(3) 0.010(3) C81 0.046(4) 0.044(4) 0.045(4) 0.019(3) 0.016(3) 0.025(3) C82 0.048(4) 0.051(4) 0.027(3) 0.012(3) 0.009(3) 0.022(3) C83 0.045(4) 0.037(4) 0.029(3) 0.007(3) 0.009(3) 0.009(3) C84 0.037(4) 0.047(4) 0.053(4) 0.015(3) 0.010(3) 0.010(3) C85 0.060(5) 0.055(5) 0.034(4) 0.001(3) 0.000(3) 0.030(4) C86 0.047(4) 0.050(4) 0.049(4) 0.000(4) -0.001(4) 0.021(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C32 1.907(6) . ? Ru1 C31 1.911(6) . ? Ru1 C18 2.078(5) . ? Ru1 C1 2.200(5) . ? Ru1 C2 2.280(5) . ? Ru1 Ru4 2.7748(7) . ? Ru1 Ru5 2.8559(7) . ? Ru1 Ru6 2.9099(7) . ? Ru1 Ru2 2.9140(7) . ? Ru2 C34 1.878(6) . ? Ru2 C33 1.893(6) . ? Ru2 C18 2.034(5) . ? Ru2 P2 2.2977(16) . ? Ru2 Ru6 2.8115(7) . ? Ru2 Ru3 2.9232(8) . ? Ru2 Ru5 2.9959(7) . ? Ru3 C37 1.901(8) . ? Ru3 C35 1.914(7) . ? Ru3 C36 1.924(8) . ? Ru3 C18 2.034(5) . ? Ru3 Ru5 2.8862(7) . ? Ru3 Ru4 2.9545(8) . ? Ru3 Ru6 2.9629(8) . ? Ru4 C39 1.899(7) . ? Ru4 C38 1.902(7) . ? Ru4 C1 2.032(6) . ? Ru4 C18 2.036(5) . ? Ru4 Ru5 2.8528(7) . ? Ru4 Ru6 2.8835(7) . ? Ru5 C41 1.900(7) . ? Ru5 C40 1.895(6) . ? Ru5 C18 2.008(5) . ? Ru5 P1 2.3140(15) . ? Ru6 C42 1.878(7) . ? Ru6 C43 1.882(6) . ? Ru6 C18 2.094(5) . ? Ru6 P2 2.3042(16) . ? Ru7 C74 1.902(6) . ? Ru7 C75 1.916(7) . ? Ru7 C61 2.003(5) . ? Ru7 P3 2.3091(16) . ? Ru7 Ru10 2.8423(8) . ? Ru7 Ru12 2.8702(7) . ? Ru7 Ru11 2.8977(7) . ? Ru7 Ru8 2.9721(8) . ? Ru8 C76 1.881(7) . ? Ru8 C77 1.891(7) . ? Ru8 C61 2.035(5) . ? Ru8 P4 2.2981(15) . ? Ru8 Ru9 2.8264(8) . ? Ru8 Ru12 2.9083(8) . ? Ru8 Ru11 2.9197(7) . ? Ru9 C78 1.868(6) . ? Ru9 C79 1.893(7) . ? Ru9 C61 2.090(5) . ? Ru9 P4 2.3010(15) . ? Ru9 Ru10 2.8805(7) . ? Ru9 Ru12 2.9210(7) . ? Ru9 Ru11 2.9394(7) . ? Ru10 C81 1.904(7) . ? Ru10 C80 1.905(6) . ? Ru10 C44 2.010(5) . ? Ru10 C61 2.024(5) . ? Ru10 Ru11 2.7731(7) . ? Ru10 Ru12 2.9727(7) . ? Ru11 C82 1.888(7) . ? Ru11 C83 1.919(7) . ? Ru11 C61 2.087(5) . ? Ru11 C44 2.206(5) . ? Ru11 C45 2.241(5) . ? Ru12 C86 1.907(7) . ? Ru12 C85 1.910(7) . ? Ru12 C84 1.911(7) . ? Ru12 C61 2.043(5) . ? P1 C2 1.812(6) . ? P1 C6 1.824(6) . ? P1 C12 1.830(6) . ? P2 C25 1.813(6) . ? P2 C19 1.818(6) . ? P3 C45 1.799(6) . ? P3 C55 1.835(6) . ? P3 C49 1.835(6) . ? P4 C68 1.823(6) . ? P4 C62 1.829(6) . ? O1 C3 1.209(7) . ? O2 C5 1.202(7) . ? O3 C31 1.136(7) . ? O4 C32 1.146(7) . ? O5 C33 1.142(7) . ? O6 C34 1.148(7) . ? O7 C35 1.134(8) . ? O8 C36 1.141(8) . ? O9 C37 1.141(8) . ? O10 C38 1.153(7) . ? O11 C39 1.141(7) . ? O12 C40 1.138(7) . ? O13 C41 1.141(7) . ? O14 C42 1.153(7) . ? O15 C43 1.132(7) . ? O16 C46 1.209(7) . ? O17 C48 1.208(7) . ? O18 C74 1.154(7) . ? O19 C75 1.141(7) . ? O20 C76 1.128(8) . ? O21 C77 1.123(8) . ? O22 C78 1.149(7) . ? O23 C79 1.131(7) . ? O24 C80 1.140(7) . ? O25 C81 1.150(7) . ? O26 C82 1.143(7) . ? O27 C83 1.129(7) . ? O28 C84 1.143(8) . ? O29 C85 1.131(8) . ? O30 C86 1.140(8) . ? C1 C2 1.429(8) . ? C1 C5 1.515(8) . ? C2 C3 1.505(7) . ? C3 C4 1.519(8) . ? C4 C5 1.514(8) . ? C6 C11 1.383(8) . ? C6 C7 1.399(8) . ? C7 C8 1.371(9) . ? C8 C9 1.382(12) . ? C9 C10 1.367(11) . ? C10 C11 1.386(9) . ? C12 C13 1.381(8) . ? C12 C17 1.410(8) . ? C13 C14 1.402(9) . ? C14 C15 1.353(10) . ? C15 C16 1.366(10) . ? C16 C17 1.371(9) . ? C19 C24 1.392(8) . ? C19 C20 1.410(8) . ? C20 C21 1.372(9) . ? C21 C22 1.381(10) . ? C22 C23 1.359(10) . ? C23 C24 1.399(10) . ? C25 C30 1.387(9) . ? C25 C26 1.405(9) . ? C26 C27 1.387(9) . ? C27 C28 1.367(11) . ? C28 C29 1.376(11) . ? C29 C30 1.387(9) . ? C44 C45 1.451(8) . ? C44 C48 1.511(8) . ? C45 C46 1.511(8) . ? C46 C47 1.518(8) . ? C47 C48 1.498(8) . ? C49 C50 1.361(8) . ? C49 C54 1.377(8) . ? C50 C51 1.406(8) . ? C51 C52 1.376(10) . ? C52 C53 1.362(10) . ? C53 C54 1.392(9) . ? C55 C60 1.391(8) . ? C55 C56 1.396(8) . ? C56 C57 1.377(9) . ? C57 C58 1.369(10) . ? C58 C59 1.384(10) . ? C59 C60 1.403(9) . ? C62 C67 1.381(8) . ? C62 C63 1.398(8) . ? C63 C64 1.390(9) . ? C64 C65 1.361(9) . ? C65 C66 1.375(9) . ? C66 C67 1.388(8) . ? C68 C69 1.381(8) . ? C68 C73 1.390(8) . ? C69 C70 1.372(8) . ? C70 C71 1.383(10) . ? C71 C72 1.372(10) . ? C72 C73 1.381(9) . ? 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 C32 Ru1 C31 87.7(3) . . ? C32 Ru1 C18 121.2(2) . . ? C31 Ru1 C18 128.6(2) . . ? C32 Ru1 C1 135.8(2) . . ? C31 Ru1 C1 92.1(2) . . ? C18 Ru1 C1 92.7(2) . . ? C32 Ru1 C2 100.4(2) . . ? C31 Ru1 C2 104.0(2) . . ? C18 Ru1 C2 110.2(2) . . ? C1 Ru1 C2 37.16(19) . . ? C32 Ru1 Ru4 159.46(18) . . ? C31 Ru1 Ru4 112.76(18) . . ? C18 Ru1 Ru4 46.95(14) . . ? C1 Ru1 Ru4 46.45(15) . . ? C2 Ru1 Ru4 74.23(13) . . ? C32 Ru1 Ru5 98.77(18) . . ? C31 Ru1 Ru5 172.60(18) . . ? C18 Ru1 Ru5 44.68(15) . . ? C1 Ru1 Ru5 85.73(15) . . ? C2 Ru1 Ru5 78.40(13) . . ? Ru4 Ru1 Ru5 60.861(16) . . ? C32 Ru1 Ru6 126.49(17) . . ? C31 Ru1 Ru6 82.60(17) . . ? C18 Ru1 Ru6 46.00(15) . . ? C1 Ru1 Ru6 97.21(15) . . ? C2 Ru1 Ru6 133.06(13) . . ? Ru4 Ru1 Ru6 60.904(18) . . ? Ru5 Ru1 Ru6 90.661(19) . . ? C32 Ru1 Ru2 80.59(16) . . ? C31 Ru1 Ru2 115.54(16) . . ? C18 Ru1 Ru2 44.27(14) . . ? C1 Ru1 Ru2 136.91(15) . . ? C2 Ru1 Ru2 140.44(13) . . ? Ru4 Ru1 Ru2 91.086(17) . . ? Ru5 Ru1 Ru2 62.552(16) . . ? Ru6 Ru1 Ru2 57.730(16) . . ? C34 Ru2 C33 89.1(3) . . ? C34 Ru2 C18 120.1(2) . . ? C33 Ru2 C18 140.2(2) . . ? C34 Ru2 P2 95.62(19) . . ? C33 Ru2 P2 104.0(2) . . ? C18 Ru2 P2 99.50(16) . . ? C34 Ru2 Ru6 110.73(18) . . ? C33 Ru2 Ru6 149.2(2) . . ? C18 Ru2 Ru6 47.97(15) . . ? P2 Ru2 Ru6 52.45(4) . . ? C34 Ru2 Ru1 165.6(2) . . ? C33 Ru2 Ru1 103.52(18) . . ? C18 Ru2 Ru1 45.49(15) . . ? P2 Ru2 Ru1 88.09(4) . . ? Ru6 Ru2 Ru1 61.062(15) . . ? C34 Ru2 Ru3 76.08(19) . . ? C33 Ru2 Ru3 148.2(2) . . ? C18 Ru2 Ru3 44.06(15) . . ? P2 Ru2 Ru3 105.32(4) . . ? Ru6 Ru2 Ru3 62.181(19) . . ? Ru1 Ru2 Ru3 89.557(17) . . ? C34 Ru2 Ru5 112.8(2) . . ? C33 Ru2 Ru5 104.40(19) . . ? C18 Ru2 Ru5 41.85(15) . . ? P2 Ru2 Ru5 139.69(4) . . ? Ru6 Ru2 Ru5 89.78(2) . . ? Ru1 Ru2 Ru5 57.774(16) . . ? Ru3 Ru2 Ru5 58.351(16) . . ? C37 Ru3 C35 90.8(3) . . ? C37 Ru3 C36 97.4(3) . . ? C35 Ru3 C36 91.6(3) . . ? C37 Ru3 C18 121.5(2) . . ? C35 Ru3 C18 137.7(3) . . ? C36 Ru3 C18 108.5(3) . . ? C37 Ru3 Ru5 81.96(19) . . ? C35 Ru3 Ru5 169.0(2) . . ? C36 Ru3 Ru5 97.5(2) . . ? C18 Ru3 Ru5 44.09(15) . . ? C37 Ru3 Ru2 97.7(2) . . ? C35 Ru3 Ru2 111.1(2) . . ? C36 Ru3 Ru2 152.5(2) . . ? C18 Ru3 Ru2 44.06(15) . . ? Ru5 Ru3 Ru2 62.085(18) . . ? C37 Ru3 Ru4 131.9(2) . . ? C35 Ru3 Ru4 131.7(2) . . ? C36 Ru3 Ru4 65.4(2) . . ? C18 Ru3 Ru4 43.48(15) . . ? Ru5 Ru3 Ru4 58.460(17) . . ? Ru2 Ru3 Ru4 87.423(17) . . ? C37 Ru3 Ru6 154.3(2) . . ? C35 Ru3 Ru6 94.1(2) . . ? C36 Ru3 Ru6 107.7(2) . . ? C18 Ru3 Ru6 44.94(15) . . ? Ru5 Ru3 Ru6 89.017(19) . . ? Ru2 Ru3 Ru6 57.059(16) . . ? Ru4 Ru3 Ru6 58.324(15) . . ? C39 Ru4 C38 98.0(3) . . ? C39 Ru4 C1 95.7(2) . . ? C38 Ru4 C1 95.8(2) . . ? C39 Ru4 C18 131.9(2) . . ? C38 Ru4 C18 125.3(2) . . ? C1 Ru4 C18 99.2(2) . . ? C39 Ru4 Ru1 133.35(19) . . ? C38 Ru4 Ru1 115.5(2) . . ? C1 Ru4 Ru1 51.70(15) . . ? C18 Ru4 Ru1 48.23(15) . . ? C39 Ru4 Ru5 90.5(2) . . ? C38 Ru4 Ru5 169.78(19) . . ? C1 Ru4 Ru5 88.98(16) . . ? C18 Ru4 Ru5 44.75(15) . . ? Ru1 Ru4 Ru5 60.974(19) . . ? C39 Ru4 Ru6 162.08(18) . . ? C38 Ru4 Ru6 78.91(19) . . ? C1 Ru4 Ru6 102.18(15) . . ? C18 Ru4 Ru6 46.55(15) . . ? Ru1 Ru4 Ru6 61.863(16) . . ? Ru5 Ru4 Ru6 91.26(2) . . ? C39 Ru4 Ru3 105.10(19) . . ? C38 Ru4 Ru3 112.31(19) . . ? C1 Ru4 Ru3 141.69(15) . . ? C18 Ru4 Ru3 43.43(15) . . ? Ru1 Ru4 Ru3 91.664(18) . . ? Ru5 Ru4 Ru3 59.572(16) . . ? Ru6 Ru4 Ru3 60.983(18) . . ? C41 Ru5 C40 94.9(3) . . ? C41 Ru5 C18 123.8(2) . . ? C40 Ru5 C18 124.4(3) . . ? C41 Ru5 P1 99.09(18) . . ? C40 Ru5 P1 94.82(18) . . ? C18 Ru5 P1 113.68(15) . . ? C41 Ru5 Ru4 168.97(18) . . ? C40 Ru5 Ru4 94.8(2) . . ? C18 Ru5 Ru4 45.54(15) . . ? P1 Ru5 Ru4 85.32(4) . . ? C41 Ru5 Ru1 113.44(18) . . ? C40 Ru5 Ru1 149.97(19) . . ? C18 Ru5 Ru1 46.68(15) . . ? P1 Ru5 Ru1 71.96(4) . . ? Ru4 Ru5 Ru1 58.165(17) . . ? C41 Ru5 Ru3 113.61(18) . . ? C40 Ru5 Ru3 85.68(19) . . ? C18 Ru5 Ru3 44.80(15) . . ? P1 Ru5 Ru3 147.16(4) . . ? Ru4 Ru5 Ru3 61.967(19) . . ? Ru1 Ru5 Ru3 91.45(2) . . ? C41 Ru5 Ru2 81.30(18) . . ? C40 Ru5 Ru2 138.80(18) . . ? C18 Ru5 Ru2 42.50(15) . . ? P1 Ru5 Ru2 126.36(4) . . ? Ru4 Ru5 Ru2 87.93(2) . . ? Ru1 Ru5 Ru2 59.674(18) . . ? Ru3 Ru5 Ru2 59.564(18) . . ? C42 Ru6 C43 87.1(3) . . ? C42 Ru6 C18 135.5(2) . . ? C43 Ru6 C18 128.6(3) . . ? C42 Ru6 P2 102.04(19) . . ? C43 Ru6 P2 99.1(2) . . ? C18 Ru6 P2 97.54(15) . . ? C42 Ru6 Ru2 142.54(19) . . ? C43 Ru6 Ru2 120.33(19) . . ? C18 Ru6 Ru2 46.18(14) . . ? P2 Ru6 Ru2 52.24(4) . . ? C42 Ru6 Ru4 100.37(18) . . ? C43 Ru6 Ru4 114.6(2) . . ? C18 Ru6 Ru4 44.90(14) . . ? P2 Ru6 Ru4 140.15(4) . . ? Ru2 Ru6 Ru4 90.98(2) . . ? C42 Ru6 Ru1 95.46(18) . . ? C43 Ru6 Ru1 171.8(2) . . ? C18 Ru6 Ru1 45.55(15) . . ? P2 Ru6 Ru1 88.07(4) . . ? Ru2 Ru6 Ru1 61.208(18) . . ? Ru4 Ru6 Ru1 57.233(17) . . ? C42 Ru6 Ru3 153.81(19) . . ? C43 Ru6 Ru3 85.4(2) . . ? C18 Ru6 Ru3 43.33(15) . . ? P2 Ru6 Ru3 103.92(4) . . ? Ru2 Ru6 Ru3 60.759(18) . . ? Ru4 Ru6 Ru3 60.692(19) . . ? Ru1 Ru6 Ru3 88.865(19) . . ? C74 Ru7 C75 96.7(3) . . ? C74 Ru7 C61 124.4(2) . . ? C75 Ru7 C61 121.7(2) . . ? C74 Ru7 P3 92.51(19) . . ? C75 Ru7 P3 101.49(19) . . ? C61 Ru7 P3 114.33(16) . . ? C74 Ru7 Ru10 91.91(18) . . ? C75 Ru7 Ru10 166.95(18) . . ? C61 Ru7 Ru10 45.41(15) . . ? P3 Ru7 Ru10 87.88(4) . . ? C74 Ru7 Ru12 87.78(19) . . ? C75 Ru7 Ru12 107.70(19) . . ? C61 Ru7 Ru12 45.39(15) . . ? P3 Ru7 Ru12 150.57(4) . . ? Ru10 Ru7 Ru12 62.714(18) . . ? C74 Ru7 Ru11 145.48(19) . . ? C75 Ru7 Ru11 116.28(19) . . ? C61 Ru7 Ru11 46.06(15) . . ? P3 Ru7 Ru11 72.02(4) . . ? Ru10 Ru7 Ru11 57.768(16) . . ? Ru12 Ru7 Ru11 91.45(2) . . ? C74 Ru7 Ru8 142.95(19) . . ? C75 Ru7 Ru8 78.91(18) . . ? C61 Ru7 Ru8 43.01(15) . . ? P3 Ru7 Ru8 124.50(4) . . ? Ru10 Ru7 Ru8 88.313(18) . . ? Ru12 Ru7 Ru8 59.680(17) . . ? Ru11 Ru7 Ru8 59.641(15) . . ? C76 Ru8 C77 90.3(3) . . ? C76 Ru8 C61 122.6(3) . . ? C77 Ru8 C61 136.8(3) . . ? C76 Ru8 P4 97.9(2) . . ? C77 Ru8 P4 102.8(2) . . ? C61 Ru8 P4 99.62(15) . . ? C76 Ru8 Ru9 124.4(3) . . ? C77 Ru8 Ru9 136.6(3) . . ? C61 Ru8 Ru9 47.56(15) . . ? P4 Ru8 Ru9 52.13(4) . . ? C76 Ru8 Ru12 79.9(2) . . ? C77 Ru8 Ru12 161.0(2) . . ? C61 Ru8 Ru12 44.63(15) . . ? P4 Ru8 Ru12 94.72(4) . . ? Ru9 Ru8 Ru12 61.221(16) . . ? C76 Ru8 Ru11 161.5(2) . . ? C77 Ru8 Ru11 94.5(2) . . ? C61 Ru8 Ru11 45.62(15) . . ? P4 Ru8 Ru11 98.39(4) . . ? Ru9 Ru8 Ru11 61.509(16) . . ? Ru12 Ru8 Ru11 90.24(2) . . ? C76 Ru8 Ru7 102.7(2) . . ? C77 Ru8 Ru7 108.9(2) . . ? C61 Ru8 Ru7 42.19(15) . . ? P4 Ru8 Ru7 141.74(4) . . ? Ru9 Ru8 Ru7 89.745(18) . . ? Ru12 Ru8 Ru7 58.419(16) . . ? Ru11 Ru8 Ru7 58.914(17) . . ? C78 Ru9 C79 88.9(3) . . ? C78 Ru9 C61 124.1(2) . . ? C79 Ru9 C61 137.9(2) . . ? C78 Ru9 P4 104.07(19) . . ? C79 Ru9 P4 98.07(19) . . ? C61 Ru9 P4 97.90(15) . . ? C78 Ru9 Ru8 130.48(19) . . ? C79 Ru9 Ru8 132.0(2) . . ? C61 Ru9 Ru8 45.93(15) . . ? P4 Ru9 Ru8 52.03(4) . . ? C78 Ru9 Ru10 100.99(18) . . ? C79 Ru9 Ru10 109.92(19) . . ? C61 Ru9 Ru10 44.63(15) . . ? P4 Ru9 Ru10 142.49(4) . . ? Ru8 Ru9 Ru10 90.453(18) . . ? C78 Ru9 Ru12 82.79(19) . . ? C79 Ru9 Ru12 166.5(2) . . ? C61 Ru9 Ru12 44.39(15) . . ? P4 Ru9 Ru12 94.32(4) . . ? Ru8 Ru9 Ru12 60.773(18) . . ? Ru10 Ru9 Ru12 61.644(16) . . ? C78 Ru9 Ru11 157.32(18) . . ? C79 Ru9 Ru11 94.1(2) . . ? C61 Ru9 Ru11 45.22(15) . . ? P4 Ru9 Ru11 97.77(4) . . ? Ru8 Ru9 Ru11 60.808(17) . . ? Ru10 Ru9 Ru11 56.901(16) . . ? Ru12 Ru9 Ru11 89.61(2) . . ? C81 Ru10 C80 95.0(3) . . ? C81 Ru10 C44 98.5(2) . . ? C80 Ru10 C44 96.8(2) . . ? C81 Ru10 C61 134.1(2) . . ? C80 Ru10 C61 124.3(2) . . ? C44 Ru10 C61 99.2(2) . . ? C81 Ru10 Ru11 139.7(2) . . ? C80 Ru10 Ru11 113.33(18) . . ? C44 Ru10 Ru11 52.01(15) . . ? C61 Ru10 Ru11 48.54(15) . . ? C81 Ru10 Ru7 94.2(2) . . ? C80 Ru10 Ru7 168.95(18) . . ? C44 Ru10 Ru7 87.93(15) . . ? C61 Ru10 Ru7 44.81(15) . . ? Ru11 Ru10 Ru7 62.120(17) . . ? C81 Ru10 Ru9 155.8(2) . . ? C80 Ru10 Ru9 77.83(18) . . ? C44 Ru10 Ru9 105.20(14) . . ? C61 Ru10 Ru9 46.49(15) . . ? Ru11 Ru10 Ru9 62.621(16) . . ? Ru7 Ru10 Ru9 91.300(18) . . ? C81 Ru10 Ru12 103.55(19) . . ? C80 Ru10 Ru12 112.55(19) . . ? C44 Ru10 Ru12 141.13(15) . . ? C61 Ru10 Ru12 43.30(15) . . ? Ru11 Ru10 Ru12 91.84(2) . . ? Ru7 Ru10 Ru12 59.103(16) . . ? Ru9 Ru10 Ru12 59.848(17) . . ? C82 Ru11 C83 85.9(3) . . ? C82 Ru11 C61 130.2(3) . . ? C83 Ru11 C61 126.4(2) . . ? C82 Ru11 C44 92.5(2) . . ? C83 Ru11 C44 130.2(2) . . ? C61 Ru11 C44 91.4(2) . . ? C82 Ru11 C45 104.1(2) . . ? C83 Ru11 C45 94.3(2) . . ? C61 Ru11 C45 108.9(2) . . ? C44 Ru11 C45 38.1(2) . . ? C82 Ru11 Ru10 112.1(2) . . ? C83 Ru11 Ru10 160.67(19) . . ? C61 Ru11 Ru10 46.63(15) . . ? C44 Ru11 Ru10 45.89(14) . . ? C45 Ru11 Ru10 75.15(15) . . ? C82 Ru11 Ru7 172.0(2) . . ? C83 Ru11 Ru7 102.00(19) . . ? C61 Ru11 Ru7 43.73(14) . . ? C44 Ru11 Ru7 82.99(13) . . ? C45 Ru11 Ru7 76.30(14) . . ? Ru10 Ru11 Ru7 60.112(19) . . ? C82 Ru11 Ru8 119.02(18) . . ? C83 Ru11 Ru8 86.05(19) . . ? C61 Ru11 Ru8 44.17(15) . . ? C44 Ru11 Ru8 135.13(14) . . ? C45 Ru11 Ru8 136.70(14) . . ? Ru10 Ru11 Ru8 90.71(2) . . ? Ru7 Ru11 Ru8 61.445(18) . . ? C82 Ru11 Ru9 85.1(2) . . ? C83 Ru11 Ru9 131.02(18) . . ? C61 Ru11 Ru9 45.30(14) . . ? C44 Ru11 Ru9 98.27(15) . . ? C45 Ru11 Ru9 134.56(15) . . ? Ru10 Ru11 Ru9 60.478(18) . . ? Ru7 Ru11 Ru9 89.02(2) . . ? Ru8 Ru11 Ru9 57.682(18) . . ? C86 Ru12 C85 92.6(3) . . ? C86 Ru12 C84 93.6(3) . . ? C85 Ru12 C84 94.4(3) . . ? C86 Ru12 C61 134.9(3) . . ? C85 Ru12 C61 120.5(3) . . ? C84 Ru12 C61 111.7(3) . . ? C86 Ru12 Ru7 164.1(2) . . ? C85 Ru12 Ru7 79.8(2) . . ? C84 Ru12 Ru7 100.9(2) . . ? C61 Ru12 Ru7 44.26(15) . . ? C86 Ru12 Ru8 106.0(2) . . ? C85 Ru12 Ru8 98.4(2) . . ? C84 Ru12 Ru8 156.0(2) . . ? C61 Ru12 Ru8 44.38(15) . . ? Ru7 Ru12 Ru8 61.901(19) . . ? C86 Ru12 Ru9 91.8(2) . . ? C85 Ru12 Ru9 156.2(2) . . ? C84 Ru12 Ru9 108.7(2) . . ? C61 Ru12 Ru9 45.67(15) . . ? Ru7 Ru12 Ru9 89.92(2) . . ? Ru8 Ru12 Ru9 58.006(18) . . ? C86 Ru12 Ru10 134.9(2) . . ? C85 Ru12 Ru10 128.8(2) . . ? C84 Ru12 Ru10 69.1(2) . . ? C61 Ru12 Ru10 42.79(15) . . ? Ru7 Ru12 Ru10 58.183(18) . . ? Ru8 Ru12 Ru10 87.08(2) . . ? Ru9 Ru12 Ru10 58.508(18) . . ? C2 P1 C6 107.9(2) . . ? C2 P1 C12 107.7(2) . . ? C6 P1 C12 100.1(3) . . ? C2 P1 Ru5 104.50(17) . . ? C6 P1 Ru5 121.12(19) . . ? C12 P1 Ru5 115.0(2) . . ? C25 P2 C19 104.0(3) . . ? C25 P2 Ru2 119.4(2) . . ? C19 P2 Ru2 119.43(19) . . ? C25 P2 Ru6 120.9(2) . . ? C19 P2 Ru6 116.85(19) . . ? Ru2 P2 Ru6 75.32(5) . . ? C45 P3 C55 107.6(3) . . ? C45 P3 C49 106.1(3) . . ? C55 P3 C49 102.1(3) . . ? C45 P3 Ru7 102.35(19) . . ? C55 P3 Ru7 121.5(2) . . ? C49 P3 Ru7 116.2(2) . . ? C68 P4 C62 101.9(3) . . ? C68 P4 Ru8 122.19(19) . . ? C62 P4 Ru8 117.99(19) . . ? C68 P4 Ru9 118.17(19) . . ? C62 P4 Ru9 120.86(19) . . ? Ru8 P4 Ru9 75.84(5) . . ? C2 C1 C5 107.5(5) . . ? C2 C1 Ru4 124.5(4) . . ? C5 C1 Ru4 128.0(4) . . ? C2 C1 Ru1 74.5(3) . . ? C5 C1 Ru1 114.0(4) . . ? Ru4 C1 Ru1 81.85(19) . . ? C1 C2 C3 110.9(5) . . ? C1 C2 P1 120.2(4) . . ? C3 C2 P1 127.7(4) . . ? C1 C2 Ru1 68.4(3) . . ? C3 C2 Ru1 112.5(3) . . ? P1 C2 Ru1 96.5(2) . . ? O1 C3 C2 127.9(5) . . ? O1 C3 C4 125.3(5) . . ? C2 C3 C4 106.8(5) . . ? C5 C4 C3 106.0(5) . . ? O2 C5 C4 126.5(5) . . ? O2 C5 C1 125.1(5) . . ? C4 C5 C1 108.4(5) . . ? C11 C6 C7 118.4(6) . . ? C11 C6 P1 120.5(5) . . ? C7 C6 P1 121.0(5) . . ? C8 C7 C6 120.7(7) . . ? C7 C8 C9 120.2(8) . . ? C10 C9 C8 119.8(7) . . ? C9 C10 C11 120.5(7) . . ? C6 C11 C10 120.4(7) . . ? C13 C12 C17 119.3(6) . . ? C13 C12 P1 123.6(5) . . ? C17 C12 P1 117.1(4) . . ? C12 C13 C14 119.2(7) . . ? C15 C14 C13 120.8(7) . . ? C14 C15 C16 120.4(7) . . ? C17 C16 C15 120.8(7) . . ? C16 C17 C12 119.6(6) . . ? Ru5 C18 Ru4 89.7(2) . . ? Ru5 C18 Ru2 95.6(2) . . ? Ru4 C18 Ru2 172.6(3) . . ? Ru5 C18 Ru3 91.1(2) . . ? Ru4 C18 Ru3 93.1(2) . . ? Ru2 C18 Ru3 91.9(2) . . ? Ru5 C18 Ru1 88.6(2) . . ? Ru4 C18 Ru1 84.81(19) . . ? Ru2 C18 Ru1 90.2(2) . . ? Ru3 C18 Ru1 177.9(3) . . ? Ru5 C18 Ru6 176.7(3) . . ? Ru4 C18 Ru6 88.6(2) . . ? Ru2 C18 Ru6 85.8(2) . . ? Ru3 C18 Ru6 91.7(2) . . ? Ru1 C18 Ru6 88.5(2) . . ? C24 C19 C20 118.0(6) . . ? C24 C19 P2 121.8(5) . . ? C20 C19 P2 120.2(5) . . ? C21 C20 C19 120.4(6) . . ? C20 C21 C22 120.7(7) . . ? C23 C22 C21 120.2(7) . . ? C22 C23 C24 120.3(7) . . ? C19 C24 C23 120.4(7) . . ? C30 C25 C26 119.4(6) . . ? C30 C25 P2 119.6(5) . . ? C26 C25 P2 120.9(5) . . ? C27 C26 C25 119.5(7) . . ? C28 C27 C26 120.6(7) . . ? C27 C28 C29 120.2(6) . . ? C28 C29 C30 120.7(7) . . ? C25 C30 C29 119.7(7) . . ? O3 C31 Ru1 178.1(5) . . ? O4 C32 Ru1 177.7(5) . . ? O5 C33 Ru2 177.1(6) . . ? O6 C34 Ru2 176.4(6) . . ? O7 C35 Ru3 177.1(7) . . ? O8 C36 Ru3 163.8(7) . . ? O9 C37 Ru3 178.1(6) . . ? O10 C38 Ru4 174.3(6) . . ? O11 C39 Ru4 177.9(6) . . ? O12 C40 Ru5 177.8(6) . . ? O13 C41 Ru5 175.8(6) . . ? O14 C42 Ru6 178.5(6) . . ? O15 C43 Ru6 176.4(6) . . ? C45 C44 C48 106.9(5) . . ? C45 C44 Ru10 125.5(4) . . ? C48 C44 Ru10 127.5(4) . . ? C45 C44 Ru11 72.3(3) . . ? C48 C44 Ru11 114.4(4) . . ? Ru10 C44 Ru11 82.11(18) . . ? C44 C45 C46 109.7(5) . . ? C44 C45 P3 120.8(4) . . ? C46 C45 P3 127.7(4) . . ? C44 C45 Ru11 69.7(3) . . ? C46 C45 Ru11 110.2(4) . . ? P3 C45 Ru11 99.6(2) . . ? O16 C46 C45 127.7(6) . . ? O16 C46 C47 124.9(6) . . ? C45 C46 C47 107.4(5) . . ? C48 C47 C46 105.8(5) . . ? O17 C48 C47 125.6(6) . . ? O17 C48 C44 124.7(6) . . ? C47 C48 C44 109.7(5) . . ? C50 C49 C54 119.9(6) . . ? C50 C49 P3 122.4(5) . . ? C54 C49 P3 117.6(5) . . ? C49 C50 C51 120.5(6) . . ? C52 C51 C50 118.9(7) . . ? C53 C52 C51 120.6(6) . . ? C52 C53 C54 120.0(7) . . ? C49 C54 C53 120.0(7) . . ? C60 C55 C56 119.8(6) . . ? C60 C55 P3 120.4(5) . . ? C56 C55 P3 119.8(5) . . ? C57 C56 C55 119.7(6) . . ? C56 C57 C58 120.9(7) . . ? C57 C58 C59 120.5(7) . . ? C58 C59 C60 119.4(7) . . ? C55 C60 C59 119.7(6) . . ? Ru7 C61 Ru10 89.8(2) . . ? Ru7 C61 Ru8 94.8(2) . . ? Ru10 C61 Ru8 173.3(3) . . ? Ru7 C61 Ru12 90.4(2) . . ? Ru10 C61 Ru12 93.9(2) . . ? Ru8 C61 Ru12 91.0(2) . . ? Ru7 C61 Ru11 90.2(2) . . ? Ru10 C61 Ru11 84.8(2) . . ? Ru8 C61 Ru11 90.2(2) . . ? Ru12 C61 Ru11 178.6(3) . . ? Ru7 C61 Ru9 178.6(3) . . ? Ru10 C61 Ru9 88.9(2) . . ? Ru8 C61 Ru9 86.5(2) . . ? Ru12 C61 Ru9 89.9(2) . . ? Ru11 C61 Ru9 89.5(2) . . ? C67 C62 C63 118.7(5) . . ? C67 C62 P4 121.4(4) . . ? C63 C62 P4 119.8(5) . . ? C64 C63 C62 119.7(6) . . ? C65 C64 C63 121.2(6) . . ? C64 C65 C66 119.3(6) . . ? C65 C66 C67 120.7(6) . . ? C62 C67 C66 120.3(6) . . ? C69 C68 C73 118.1(6) . . ? C69 C68 P4 120.9(5) . . ? C73 C68 P4 121.0(5) . . ? C70 C69 C68 121.2(6) . . ? C69 C70 C71 120.6(7) . . ? C72 C71 C70 118.7(7) . . ? C73 C72 C71 120.9(7) . . ? C68 C73 C72 120.5(7) . . ? O18 C74 Ru7 176.0(6) . . ? O19 C75 Ru7 175.9(6) . . ? O20 C76 Ru8 178.1(8) . . ? O21 C77 Ru8 177.6(7) . . ? O22 C78 Ru9 175.8(6) . . ? O23 C79 Ru9 176.7(6) . . ? O24 C80 Ru10 175.6(5) . . ? O25 C81 Ru10 177.8(7) . . ? O26 C82 Ru11 175.3(6) . . ? O27 C83 Ru11 175.3(6) . . ? O28 C84 Ru12 165.7(6) . . ? O29 C85 Ru12 176.8(7) . . ? O30 C86 Ru12 178.6(7) . . ? _diffrn_measured_fraction_theta_max 0.900 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_full 0.900 _refine_diff_density_max 1.054 _refine_diff_density_min -0.996 _refine_diff_density_rms 0.150 #===END of CIF for Compound 3toluene ============ #CCDC 681960 data_7 _database_code_depnum_ccdc_archive 'CCDC 681960' #TrackingRef 'B915337C_Revised_Structures_2_3_71.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H24 O17 P2 Ru6, C H2 Cl2' _chemical_formula_sum 'C45 H26 Cl2 O17 P2 Ru6' _chemical_formula_weight 1577.92 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.009(2) _cell_length_b 12.979(3) _cell_length_c 20.194(4) _cell_angle_alpha 77.81(3) _cell_angle_beta 78.39(3) _cell_angle_gamma 74.08(3) _cell_volume 2437.0(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9910 _cell_measurement_theta_min 2.269 _cell_measurement_theta_max 26.80 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.150 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520 _exptl_absorpt_coefficient_mu 2.060 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7613 _exptl_absorpt_correction_T_max 0.9600 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29959 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_sigmaI/netI 0.0357 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 26.76 _reflns_number_total 10364 _reflns_number_gt 8294 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex2' _computing_cell_refinement 'Bruker Apex2' _computing_data_reduction 'Bruker Apex2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10364 _refine_ls_number_parameters 672 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0406 _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_ref 0.0693 _refine_ls_wR_factor_gt 0.0642 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.11996(3) 0.10842(2) 0.367353(13) 0.01170(6) Uani 1 1 d . A . Ru2 Ru 0.03035(3) 0.11041(2) 0.240349(13) 0.00994(6) Uani 1 1 d . A . Ru3 Ru 0.31273(3) 0.12963(2) 0.238805(13) 0.01014(6) Uani 1 1 d . A . Ru4 Ru 0.36567(3) -0.06743(2) 0.335712(14) 0.01438(7) Uani 1 1 d . A . Ru5 Ru 0.08464(3) -0.09318(2) 0.333068(14) 0.01226(7) Uani 1 1 d . A . Ru6 Ru 0.27480(3) -0.06462(2) 0.208600(14) 0.01205(7) Uani 1 1 d . A . P1 P 0.08258(9) 0.25236(7) 0.15581(4) 0.01092(17) Uani 1 1 d . A . P2 P 0.12652(9) 0.28929(7) 0.33072(4) 0.01198(17) Uani 1 1 d D . . C1 C 0.1832(3) 0.1007(3) 0.45158(18) 0.0172(7) Uani 1 1 d . . . O1 O 0.2152(2) 0.0992(2) 0.50286(12) 0.0200(5) Uani 1 1 d . A . C2 C -0.0629(4) 0.1195(3) 0.41805(17) 0.0173(7) Uani 1 1 d . . . O2 O -0.1722(3) 0.1259(2) 0.45031(12) 0.0220(6) Uani 1 1 d . A . C3 C -0.1421(4) 0.1935(3) 0.28243(17) 0.0143(7) Uani 1 1 d . . . O3 O -0.2476(2) 0.2400(2) 0.30734(12) 0.0191(5) Uani 1 1 d . . . C4 C -0.0639(3) 0.0608(3) 0.18423(17) 0.0144(7) Uani 1 1 d . . . O4 O -0.1219(2) 0.0270(2) 0.15384(13) 0.0213(6) Uani 1 1 d . . . C5 C 0.4992(4) 0.1347(3) 0.24044(17) 0.0144(7) Uani 1 1 d . . . O5 O 0.6137(2) 0.1344(2) 0.23925(13) 0.0227(6) Uani 1 1 d . . . C6 C 0.5468(4) -0.1215(3) 0.28573(19) 0.0208(8) Uani 1 1 d . . . O6 O 0.6555(3) -0.1524(2) 0.25636(14) 0.0318(7) Uani 1 1 d . . . C7 C 0.3637(4) -0.2040(3) 0.3932(2) 0.0341(10) Uani 1 1 d . . . O7 O 0.3762(3) -0.2870(3) 0.4274(2) 0.0584(11) Uani 1 1 d . . . C8 C 0.4518(4) -0.0189(3) 0.3967(2) 0.0252(9) Uani 1 1 d . . . O8 O 0.5103(3) 0.0078(3) 0.43014(15) 0.0408(8) Uani 1 1 d . . . C9 C 0.0711(4) -0.2065(3) 0.41057(19) 0.0193(8) Uani 1 1 d . . . O9 O 0.0594(3) -0.2722(2) 0.45696(14) 0.0306(7) Uani 1 1 d . . . C10 C 0.1199(4) -0.1832(3) 0.26159(19) 0.0222(8) Uani 1 1 d . . . O10 O 0.0987(3) -0.2502(2) 0.23884(14) 0.0292(6) Uani 1 1 d . . . C11 C -0.1130(4) -0.0585(3) 0.33697(17) 0.0188(8) Uani 1 1 d . . . O11 O -0.2310(3) -0.0437(2) 0.34115(13) 0.0265(6) Uani 1 1 d . . . C12 C 0.2133(4) -0.0583(3) 0.12381(18) 0.0166(7) Uani 1 1 d . . . O12 O 0.1794(3) -0.05994(19) 0.07372(13) 0.0212(6) Uani 1 1 d . . . C13 C 0.4174(4) -0.1919(3) 0.19252(17) 0.0155(7) Uani 1 1 d . . . O13 O 0.5043(3) -0.2675(2) 0.18299(13) 0.0239(6) Uani 1 1 d . . . C14 C 0.4124(3) 0.0363(3) 0.16194(17) 0.0144(7) Uani 1 1 d . . . O14 O 0.5097(2) 0.03181(19) 0.11868(12) 0.0174(5) Uani 1 1 d . . . C15 C 0.1943(3) 0.0225(3) 0.28904(16) 0.0121(7) Uani 1 1 d . . . C16 C 0.1401(3) 0.2115(3) 0.07093(16) 0.0125(7) Uani 1 1 d . . . C17 C 0.0339(4) 0.1994(3) 0.03906(17) 0.0153(7) Uani 1 1 d . . . H17A H -0.0612 0.2172 0.0604 0.018 Uiso 1 1 calc R . . C18 C 0.0654(4) 0.1624(3) -0.02230(18) 0.0177(7) Uani 1 1 d . . . H18A H -0.0078 0.1547 -0.0430 0.021 Uiso 1 1 calc R . . C19 C 0.2053(4) 0.1359(3) -0.05480(18) 0.0199(8) Uani 1 1 d . . . H19A H 0.2275 0.1104 -0.0974 0.024 Uiso 1 1 calc R . . C20 C 0.3103(4) 0.1475(3) -0.02368(17) 0.0165(7) Uani 1 1 d . . . H20A H 0.4054 0.1292 -0.0451 0.020 Uiso 1 1 calc R . . C21 C 0.2789(3) 0.1854(3) 0.03813(17) 0.0144(7) Uani 1 1 d . . . H21A H 0.3524 0.1937 0.0584 0.017 Uiso 1 1 calc R . . C22 C -0.0566(3) 0.3736(3) 0.13663(16) 0.0132(7) Uani 1 1 d . . . C23 C -0.1981(3) 0.3701(3) 0.14744(17) 0.0150(7) Uani 1 1 d . . . H23A H -0.2246 0.3049 0.1696 0.018 Uiso 1 1 calc R . . C24 C -0.3002(4) 0.4617(3) 0.12589(18) 0.0188(8) Uani 1 1 d . . . H24A H -0.3960 0.4589 0.1337 0.023 Uiso 1 1 calc R . . C25 C -0.2623(4) 0.5564(3) 0.09328(18) 0.0185(8) Uani 1 1 d . . . H25A H -0.3323 0.6187 0.0788 0.022 Uiso 1 1 calc R . . C26 C -0.1227(4) 0.5611(3) 0.08153(18) 0.0189(8) Uani 1 1 d . . . H26A H -0.0972 0.6265 0.0589 0.023 Uiso 1 1 calc R . . C27 C -0.0198(4) 0.4703(3) 0.10283(18) 0.0178(7) Uani 1 1 d . . . H27A H 0.0759 0.4737 0.0944 0.021 Uiso 1 1 calc R . . C28 C 0.2237(3) 0.2917(3) 0.17935(16) 0.0115(7) Uani 1 1 d . . . C29 C 0.2385(3) 0.3002(3) 0.24785(17) 0.0120(7) Uani 1 1 d . A . C30 C 0.3492(4) 0.3659(3) 0.23959(17) 0.0141(7) Uani 1 1 d . . . H30 H 0.429(4) 0.331(3) 0.2635(18) 0.017 Uiso 1 1 d . . . O30 O 0.4091(2) 0.37510(19) 0.16781(11) 0.0155(5) Uani 1 1 d . A . C31 C 0.3234(3) 0.3505(3) 0.13128(17) 0.0137(7) Uani 1 1 d . A . O31 O 0.3332(2) 0.37926(18) 0.07035(12) 0.0157(5) Uani 1 1 d . . . C32 C 0.3743(4) 0.5244(3) 0.2702(2) 0.0257(9) Uani 1 1 d . . . H32A H 0.4269 0.4789 0.3063 0.039 Uiso 1 1 calc R A . H32B H 0.3189 0.5924 0.2857 0.039 Uiso 1 1 calc R . . H32C H 0.4401 0.5408 0.2288 0.039 Uiso 1 1 calc R . . O32 O 0.2815(2) 0.46757(18) 0.25539(12) 0.0177(5) Uani 1 1 d . A . C33 C 0.2187(4) 0.3334(3) 0.38575(16) 0.0148(7) Uani 1 1 d . A . C34 C 0.3545(4) 0.2733(3) 0.39705(18) 0.0185(7) Uani 1 1 d . . . H34A H 0.3988 0.2124 0.3747 0.022 Uiso 1 1 calc R A . C35 C 0.4243(4) 0.3017(3) 0.44030(19) 0.0239(8) Uani 1 1 d . A . H35A H 0.5165 0.2609 0.4471 0.029 Uiso 1 1 calc R . . C36 C 0.3602(4) 0.3892(3) 0.4737(2) 0.0264(9) Uani 1 1 d . . . H36A H 0.4080 0.4085 0.5036 0.032 Uiso 1 1 calc R A . C37 C 0.2265(4) 0.4487(3) 0.46344(19) 0.0254(9) Uani 1 1 d . A . H37A H 0.1823 0.5086 0.4867 0.030 Uiso 1 1 calc R . . C38 C 0.1556(4) 0.4216(3) 0.41923(18) 0.0194(8) Uani 1 1 d . . . H38A H 0.0641 0.4635 0.4121 0.023 Uiso 1 1 calc R A . C39 C -0.0369(7) 0.3970(6) 0.3220(9) 0.0094(13) Uani 0.75(7) 1 d PDU A 1 C40 C -0.1506(12) 0.3881(11) 0.3734(9) 0.0132(17) Uani 0.75(7) 1 d PD A 1 H40A H -0.1434 0.3272 0.4092 0.016 Uiso 0.75(7) 1 calc PR A 1 C41 C -0.2749(16) 0.469(2) 0.3722(14) 0.0220(11) Uani 0.75(7) 1 d PD A 1 H41A H -0.3525 0.4635 0.4075 0.026 Uiso 0.75(7) 1 calc PR A 1 C42 C -0.2858(17) 0.558(2) 0.3194(18) 0.027(2) Uani 0.75(7) 1 d PD A 1 H42A H -0.3719 0.6114 0.3178 0.032 Uiso 0.75(7) 1 calc PR A 1 C43 C -0.1721(17) 0.5678(13) 0.2695(10) 0.025(2) Uani 0.75(7) 1 d PD A 1 H43A H -0.1797 0.6290 0.2338 0.029 Uiso 0.75(7) 1 calc PR A 1 C44 C -0.0454(13) 0.4884(14) 0.2710(6) 0.0157(17) Uani 0.75(7) 1 d PD A 1 H44A H 0.0341 0.4968 0.2376 0.019 Uiso 0.75(7) 1 calc PR A 1 C39B C -0.0423(19) 0.393(2) 0.337(2) 0.0094(13) Uani 0.25(7) 1 d PD A 2 C40B C -0.160(3) 0.391(3) 0.386(2) 0.0132(17) Uani 0.25(7) 1 d PD A 2 H40B H -0.1558 0.3372 0.4263 0.016 Uiso 0.25(7) 1 calc PR A 2 C41B C -0.285(4) 0.469(6) 0.377(5) 0.0220(11) Uani 0.25(7) 1 d PD A 2 H41B H -0.3672 0.4661 0.4103 0.026 Uiso 0.25(7) 1 calc PR A 2 C42B C -0.290(5) 0.551(7) 0.320(6) 0.027(2) Uani 0.25(7) 1 d PD A 2 H42B H -0.3741 0.6061 0.3156 0.032 Uiso 0.25(7) 1 calc PR A 2 C43B C -0.174(5) 0.551(4) 0.271(3) 0.025(2) Uani 0.25(7) 1 d PD A 2 H43B H -0.1776 0.6077 0.2318 0.029 Uiso 0.25(7) 1 calc PR A 2 C44B C -0.051(4) 0.469(4) 0.277(2) 0.0157(17) Uani 0.25(7) 1 d PD A 2 H44B H 0.0267 0.4660 0.2407 0.019 Uiso 0.25(7) 1 calc PR A 2 C45 C 0.3470(4) 0.6422(3) 0.0144(2) 0.0288(9) Uani 1 1 d . . . H45A H 0.4459 0.6001 0.0140 0.035 Uiso 1 1 calc R . . H45B H 0.2976 0.6020 -0.0052 0.035 Uiso 1 1 calc R . . Cl1 Cl 0.34287(9) 0.77099(8) -0.03749(5) 0.0261(2) Uani 1 1 d . . . Cl2 Cl 0.26724(12) 0.65302(8) 0.10001(5) 0.0350(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.00998(13) 0.01383(14) 0.01088(13) -0.00157(10) -0.00043(10) -0.00338(10) Ru2 0.00662(13) 0.01098(13) 0.01223(13) -0.00153(10) -0.00087(10) -0.00285(10) Ru3 0.00660(13) 0.01176(13) 0.01240(13) -0.00239(10) -0.00073(10) -0.00299(10) Ru4 0.00912(13) 0.01597(14) 0.01660(14) 0.00063(11) -0.00328(11) -0.00220(11) Ru5 0.00951(13) 0.01217(14) 0.01445(14) -0.00036(10) -0.00080(10) -0.00368(10) Ru6 0.00949(13) 0.01170(13) 0.01500(14) -0.00363(10) -0.00091(11) -0.00223(10) P1 0.0074(4) 0.0122(4) 0.0130(4) -0.0019(3) -0.0006(3) -0.0029(3) P2 0.0094(4) 0.0146(4) 0.0124(4) -0.0031(3) -0.0008(3) -0.0037(3) C1 0.0114(17) 0.0169(18) 0.0212(19) -0.0004(14) 0.0029(14) -0.0059(14) O1 0.0170(13) 0.0276(14) 0.0147(13) -0.0024(11) -0.0021(10) -0.0051(11) C2 0.022(2) 0.0173(18) 0.0145(17) -0.0010(14) -0.0056(15) -0.0075(15) O2 0.0161(13) 0.0268(14) 0.0210(14) -0.0035(11) 0.0066(11) -0.0089(11) C3 0.0145(18) 0.0156(17) 0.0150(17) -0.0012(14) -0.0035(14) -0.0076(14) O3 0.0110(13) 0.0263(14) 0.0211(13) -0.0100(11) -0.0012(10) -0.0025(11) C4 0.0096(16) 0.0133(16) 0.0164(17) 0.0002(13) 0.0025(13) -0.0015(13) O4 0.0176(13) 0.0259(14) 0.0253(14) -0.0111(11) -0.0045(11) -0.0073(11) C5 0.0160(18) 0.0124(16) 0.0148(17) -0.0045(13) -0.0007(14) -0.0025(14) O5 0.0085(13) 0.0274(14) 0.0352(16) -0.0074(12) -0.0054(11) -0.0062(11) C6 0.021(2) 0.0208(19) 0.0225(19) -0.0066(15) -0.0085(16) -0.0021(16) O6 0.0160(14) 0.0409(17) 0.0380(17) -0.0196(14) -0.0027(13) 0.0025(12) C7 0.0130(19) 0.033(2) 0.052(3) 0.012(2) -0.0128(19) -0.0065(17) O7 0.0297(18) 0.0386(19) 0.094(3) 0.0420(19) -0.0280(18) -0.0133(15) C8 0.0124(18) 0.034(2) 0.025(2) -0.0093(17) -0.0033(16) 0.0049(16) O8 0.0184(15) 0.070(2) 0.0385(18) -0.0319(16) -0.0108(13) 0.0039(14) C9 0.0108(17) 0.0212(19) 0.023(2) -0.0013(16) -0.0010(15) -0.0021(14) O9 0.0225(15) 0.0289(15) 0.0299(16) 0.0117(13) 0.0008(12) -0.0050(12) C10 0.024(2) 0.0201(19) 0.0202(19) -0.0056(15) -0.0017(16) -0.0012(16) O10 0.0336(16) 0.0281(15) 0.0293(15) -0.0137(12) 0.0078(12) -0.0155(13) C11 0.020(2) 0.0209(19) 0.0152(18) 0.0004(14) -0.0027(15) -0.0070(15) O11 0.0119(13) 0.0376(16) 0.0281(15) 0.0053(12) -0.0055(11) -0.0092(12) C12 0.0131(17) 0.0128(17) 0.023(2) -0.0047(14) -0.0005(15) -0.0024(14) O12 0.0251(14) 0.0192(13) 0.0221(14) -0.0058(11) -0.0081(11) -0.0049(11) C13 0.0161(18) 0.0178(18) 0.0151(17) -0.0028(14) 0.0007(14) -0.0106(15) O13 0.0189(14) 0.0179(13) 0.0325(15) -0.0082(11) 0.0012(12) -0.0014(11) C14 0.0115(17) 0.0136(17) 0.0186(18) -0.0009(14) -0.0065(14) -0.0025(13) O14 0.0141(12) 0.0200(13) 0.0181(13) -0.0049(10) 0.0021(10) -0.0063(10) C15 0.0088(16) 0.0122(16) 0.0153(17) -0.0015(13) -0.0015(13) -0.0034(13) C16 0.0138(17) 0.0125(16) 0.0105(16) -0.0013(13) -0.0014(13) -0.0028(13) C17 0.0134(17) 0.0161(17) 0.0177(18) -0.0038(14) -0.0014(14) -0.0058(14) C18 0.0186(18) 0.0164(18) 0.0202(19) -0.0047(14) -0.0053(15) -0.0050(15) C19 0.023(2) 0.0218(19) 0.0166(18) -0.0084(15) -0.0012(15) -0.0047(15) C20 0.0148(17) 0.0179(18) 0.0142(17) -0.0022(14) 0.0044(14) -0.0049(14) C21 0.0118(17) 0.0139(17) 0.0190(18) -0.0010(14) -0.0040(14) -0.0053(14) C22 0.0112(16) 0.0156(17) 0.0112(16) -0.0043(13) -0.0006(13) -0.0001(13) C23 0.0119(17) 0.0157(17) 0.0165(17) -0.0002(14) 0.0002(14) -0.0053(14) C24 0.0098(17) 0.0228(19) 0.0224(19) -0.0063(15) -0.0016(14) -0.0003(14) C25 0.0151(18) 0.0170(18) 0.0197(19) -0.0034(14) -0.0026(14) 0.0024(14) C26 0.0197(19) 0.0143(17) 0.0200(19) 0.0012(14) -0.0007(15) -0.0044(14) C27 0.0101(17) 0.0189(18) 0.0232(19) -0.0018(15) -0.0004(14) -0.0041(14) C28 0.0094(16) 0.0107(16) 0.0144(17) -0.0035(13) 0.0016(13) -0.0039(13) C29 0.0069(15) 0.0117(16) 0.0175(17) -0.0025(13) -0.0008(13) -0.0030(13) C30 0.0138(17) 0.0165(17) 0.0136(17) -0.0041(13) -0.0004(14) -0.0060(14) O30 0.0131(12) 0.0206(13) 0.0147(12) -0.0037(10) 0.0011(10) -0.0089(10) C31 0.0094(16) 0.0129(16) 0.0188(18) -0.0042(14) -0.0034(13) -0.0007(13) O31 0.0150(12) 0.0171(12) 0.0142(12) -0.0026(10) 0.0004(10) -0.0046(10) C32 0.029(2) 0.0200(19) 0.034(2) -0.0084(17) -0.0034(18) -0.0128(17) O32 0.0180(13) 0.0149(12) 0.0225(13) -0.0056(10) -0.0011(10) -0.0070(10) C33 0.0155(17) 0.0200(18) 0.0092(16) -0.0012(13) -0.0012(13) -0.0061(14) C34 0.0178(18) 0.0221(19) 0.0182(18) -0.0035(15) -0.0022(14) -0.0097(15) C35 0.022(2) 0.030(2) 0.023(2) -0.0046(16) -0.0057(16) -0.0102(17) C36 0.029(2) 0.033(2) 0.026(2) -0.0107(17) -0.0088(17) -0.0134(18) C37 0.030(2) 0.027(2) 0.022(2) -0.0117(16) -0.0042(17) -0.0068(17) C38 0.0207(19) 0.0187(18) 0.0193(18) -0.0031(15) -0.0035(15) -0.0056(15) C39 0.0114(16) 0.0123(16) 0.005(3) -0.004(2) 0.0005(16) -0.0027(13) C40 0.012(2) 0.018(2) 0.011(5) -0.010(3) 0.005(2) -0.0047(17) C41 0.011(3) 0.028(2) 0.028(5) -0.015(3) 0.006(2) -0.006(2) C42 0.016(2) 0.024(4) 0.038(3) -0.014(3) -0.005(2) 0.003(3) C43 0.026(2) 0.015(5) 0.027(2) -0.002(4) -0.0074(18) 0.006(3) C44 0.019(2) 0.011(5) 0.017(3) -0.002(2) 0.0007(19) -0.005(3) C39B 0.0114(16) 0.0123(16) 0.005(3) -0.004(2) 0.0005(16) -0.0027(13) C40B 0.012(2) 0.018(2) 0.011(5) -0.010(3) 0.005(2) -0.0047(17) C41B 0.011(3) 0.028(2) 0.028(5) -0.015(3) 0.006(2) -0.006(2) C42B 0.016(2) 0.024(4) 0.038(3) -0.014(3) -0.005(2) 0.003(3) C43B 0.026(2) 0.015(5) 0.027(2) -0.002(4) -0.0074(18) 0.006(3) C44B 0.019(2) 0.011(5) 0.017(3) -0.002(2) 0.0007(19) -0.005(3) C45 0.029(2) 0.024(2) 0.029(2) -0.0047(17) 0.0024(18) -0.0048(17) Cl1 0.0185(5) 0.0261(5) 0.0308(5) -0.0021(4) -0.0003(4) -0.0050(4) Cl2 0.0522(7) 0.0280(5) 0.0236(5) -0.0047(4) -0.0042(5) -0.0086(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C2 1.893(4) . ? Ru1 C1 1.905(4) . ? Ru1 C15 2.028(3) . ? Ru1 P2 2.3224(11) . ? Ru1 Ru2 2.8754(7) . ? Ru1 Ru3 2.9173(10) . ? Ru1 Ru4 2.9273(12) . ? Ru1 Ru5 2.9702(7) . ? Ru2 C3 1.908(4) . ? Ru2 C4 1.913(4) . ? Ru2 C15 2.028(3) . ? Ru2 P1 2.3288(12) . ? Ru2 Ru5 2.8837(11) . ? Ru2 Ru3 2.8981(7) . ? Ru2 Ru6 2.9141(12) . ? Ru3 C5 1.893(3) . ? Ru3 C15 2.047(3) . ? Ru3 C14 2.093(3) . ? Ru3 C29 2.167(3) . ? Ru3 C28 2.235(3) . ? Ru3 Ru6 2.8531(7) . ? Ru3 Ru4 2.8656(11) . ? Ru4 C7 1.905(4) . ? Ru4 C6 1.914(4) . ? Ru4 C8 1.927(4) . ? Ru4 C15 2.069(3) . ? Ru4 Ru6 2.8809(7) . ? Ru4 Ru5 2.9344(7) . ? Ru5 C11 1.893(4) . ? Ru5 C9 1.919(4) . ? Ru5 C10 1.963(4) . ? Ru5 C15 2.049(3) . ? Ru5 Ru6 2.8540(10) . ? Ru6 C13 1.902(4) . ? Ru6 C12 1.912(4) . ? Ru6 C15 2.077(3) . ? Ru6 C14 2.109(3) . ? Ru6 C10 2.421(4) . ? P1 C28 1.803(3) . ? P1 C22 1.823(3) . ? P1 C16 1.836(3) . ? P2 C29 1.819(3) . ? P2 C33 1.840(3) . ? P2 C39 1.8487(12) . ? P2 C39B 1.8496(12) . ? C1 O1 1.139(4) . ? C2 O2 1.146(4) . ? C3 O3 1.139(4) . ? C4 O4 1.142(4) . ? C5 O5 1.140(4) . ? C6 O6 1.139(4) . ? C7 O7 1.141(5) . ? C8 O8 1.135(4) . ? C9 O9 1.137(4) . ? C10 O10 1.150(4) . ? C11 O11 1.133(4) . ? C12 O12 1.136(4) . ? C13 O13 1.140(4) . ? C14 O14 1.167(4) . ? C16 C21 1.397(4) . ? C16 C17 1.407(4) . ? C17 C18 1.370(5) . ? C17 H17A 0.9500 . ? C18 C19 1.404(5) . ? C18 H18A 0.9500 . ? C19 C20 1.383(5) . ? C19 H19A 0.9500 . ? C20 C21 1.384(5) . ? C20 H20A 0.9500 . ? C21 H21A 0.9500 . ? C22 C23 1.401(4) . ? C22 C27 1.402(5) . ? C23 C24 1.393(5) . ? C23 H23A 0.9500 . ? C24 C25 1.379(5) . ? C24 H24A 0.9500 . ? C25 C26 1.386(5) . ? C25 H25A 0.9500 . ? C26 C27 1.391(5) . ? C26 H26A 0.9500 . ? C27 H27A 0.9500 . ? C28 C29 1.450(4) . ? C28 C31 1.494(4) . ? C29 C30 1.539(4) . ? C30 O32 1.379(4) . ? C30 O30 1.446(4) . ? C30 H30 0.97(4) . ? O30 C31 1.374(4) . ? C31 O31 1.200(4) . ? C32 O32 1.442(4) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C38 1.387(5) . ? C33 C34 1.405(5) . ? C34 C35 1.382(5) . ? C34 H34A 0.9500 . ? C35 C36 1.381(5) . ? C35 H35A 0.9500 . ? C36 C37 1.382(5) . ? C36 H36A 0.9500 . ? C37 C38 1.396(5) . ? C37 H37A 0.9500 . ? C38 H38A 0.9500 . ? C39 C40 1.390(5) . ? C39 C44 1.392(5) . ? C40 C41 1.390(6) . ? C40 H40A 0.9500 . ? C41 C42 1.391(6) . ? C41 H41A 0.9500 . ? C42 C43 1.376(6) . ? C42 H42A 0.9500 . ? C43 C44 1.399(5) . ? C43 H43A 0.9500 . ? C44 H44A 0.9500 . ? C39B C40B 1.390(5) . ? C39B C44B 1.392(5) . ? C40B C41B 1.390(6) . ? C40B H40B 0.9500 . ? C41B C42B 1.391(6) . ? C41B H41B 0.9500 . ? C42B C43B 1.376(6) . ? C42B H42B 0.9500 . ? C43B C44B 1.399(5) . ? C43B H43B 0.9500 . ? C44B H44B 0.9500 . ? C45 Cl1 1.770(4) . ? C45 Cl2 1.770(4) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? 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 C2 Ru1 C1 87.18(14) . . ? C2 Ru1 C15 123.27(14) . . ? C1 Ru1 C15 132.99(14) . . ? C2 Ru1 P2 102.41(11) . . ? C1 Ru1 P2 93.35(11) . . ? C15 Ru1 P2 110.91(9) . . ? C2 Ru1 Ru2 93.59(10) . . ? C1 Ru1 Ru2 177.57(10) . . ? C15 Ru1 Ru2 44.84(9) . . ? P2 Ru1 Ru2 88.75(4) . . ? C2 Ru1 Ru3 152.03(10) . . ? C1 Ru1 Ru3 119.58(10) . . ? C15 Ru1 Ru3 44.55(9) . . ? P2 Ru1 Ru3 70.25(4) . . ? Ru2 Ru1 Ru3 60.035(17) . . ? C2 Ru1 Ru4 136.39(10) . . ? C1 Ru1 Ru4 88.07(11) . . ? C15 Ru1 Ru4 44.95(9) . . ? P2 Ru1 Ru4 121.14(3) . . ? Ru2 Ru1 Ru4 89.79(3) . . ? Ru3 Ru1 Ru4 58.72(3) . . ? C2 Ru1 Ru5 85.33(11) . . ? C1 Ru1 Ru5 118.72(10) . . ? C15 Ru1 Ru5 43.51(9) . . ? P2 Ru1 Ru5 147.52(3) . . ? Ru2 Ru1 Ru5 59.09(3) . . ? Ru3 Ru1 Ru5 88.06(3) . . ? Ru4 Ru1 Ru5 59.67(2) . . ? C3 Ru2 C4 92.27(14) . . ? C3 Ru2 C15 125.45(13) . . ? C4 Ru2 C15 127.19(13) . . ? C3 Ru2 P1 95.94(10) . . ? C4 Ru2 P1 94.08(10) . . ? C15 Ru2 P1 114.04(9) . . ? C3 Ru2 Ru1 82.42(10) . . ? C4 Ru2 Ru1 153.47(10) . . ? C15 Ru2 Ru1 44.86(9) . . ? P1 Ru2 Ru1 112.28(3) . . ? C3 Ru2 Ru5 104.63(10) . . ? C4 Ru2 Ru5 94.66(10) . . ? C15 Ru2 Ru5 45.28(9) . . ? P1 Ru2 Ru5 157.27(3) . . ? Ru1 Ru2 Ru5 62.09(2) . . ? C3 Ru2 Ru3 127.76(10) . . ? C4 Ru2 Ru3 136.91(10) . . ? C15 Ru2 Ru3 44.94(9) . . ? P1 Ru2 Ru3 69.37(4) . . ? Ru1 Ru2 Ru3 60.70(3) . . ? Ru5 Ru2 Ru3 90.11(3) . . ? C3 Ru2 Ru6 163.50(10) . . ? C4 Ru2 Ru6 87.63(10) . . ? C15 Ru2 Ru6 45.47(9) . . ? P1 Ru2 Ru6 100.53(4) . . ? Ru1 Ru2 Ru6 90.32(3) . . ? Ru5 Ru2 Ru6 58.98(3) . . ? Ru3 Ru2 Ru6 58.80(2) . . ? C5 Ru3 C15 132.65(13) . . ? C5 Ru3 C14 82.40(13) . . ? C15 Ru3 C14 93.88(13) . . ? C5 Ru3 C29 90.47(13) . . ? C15 Ru3 C29 120.07(12) . . ? C14 Ru3 C29 137.72(13) . . ? C5 Ru3 C28 103.15(13) . . ? C15 Ru3 C28 123.47(12) . . ? C14 Ru3 C28 102.93(12) . . ? C29 Ru3 C28 38.43(12) . . ? C5 Ru3 Ru6 116.97(10) . . ? C15 Ru3 Ru6 46.67(9) . . ? C14 Ru3 Ru6 47.48(9) . . ? C29 Ru3 Ru6 151.45(8) . . ? C28 Ru3 Ru6 120.81(8) . . ? C5 Ru3 Ru4 86.47(10) . . ? C15 Ru3 Ru4 46.18(9) . . ? C14 Ru3 Ru4 87.35(9) . . ? C29 Ru3 Ru4 133.95(9) . . ? C28 Ru3 Ru4 166.65(8) . . ? Ru6 Ru3 Ru4 60.499(18) . . ? C5 Ru3 Ru2 176.98(10) . . ? C15 Ru3 Ru2 44.39(9) . . ? C14 Ru3 Ru2 96.95(9) . . ? C29 Ru3 Ru2 91.98(9) . . ? C28 Ru3 Ru2 79.87(9) . . ? Ru6 Ru3 Ru2 60.88(3) . . ? Ru4 Ru3 Ru2 90.56(3) . . ? C5 Ru3 Ru1 119.43(10) . . ? C15 Ru3 Ru1 44.03(9) . . ? C14 Ru3 Ru1 137.56(9) . . ? C29 Ru3 Ru1 81.58(9) . . ? C28 Ru3 Ru1 106.02(9) . . ? Ru6 Ru3 Ru1 90.70(3) . . ? Ru4 Ru3 Ru1 60.81(3) . . ? Ru2 Ru3 Ru1 59.27(2) . . ? C7 Ru4 C6 93.26(17) . . ? C7 Ru4 C8 93.70(18) . . ? C6 Ru4 C8 90.28(15) . . ? C7 Ru4 C15 121.49(14) . . ? C6 Ru4 C15 123.26(14) . . ? C8 Ru4 C15 125.87(14) . . ? C7 Ru4 Ru3 166.40(12) . . ? C6 Ru4 Ru3 92.80(11) . . ? C8 Ru4 Ru3 98.43(12) . . ? C15 Ru4 Ru3 45.57(9) . . ? C7 Ru4 Ru6 109.31(14) . . ? C6 Ru4 Ru6 82.39(11) . . ? C8 Ru4 Ru6 156.13(12) . . ? C15 Ru4 Ru6 46.11(9) . . ? Ru3 Ru4 Ru6 59.54(2) . . ? C7 Ru4 Ru1 114.68(13) . . ? C6 Ru4 Ru1 151.97(11) . . ? C8 Ru4 Ru1 85.94(11) . . ? C15 Ru4 Ru1 43.85(9) . . ? Ru3 Ru4 Ru1 60.47(3) . . ? Ru6 Ru4 Ru1 89.95(3) . . ? C7 Ru4 Ru5 77.21(12) . . ? C6 Ru4 Ru5 132.65(11) . . ? C8 Ru4 Ru5 136.01(11) . . ? C15 Ru4 Ru5 44.28(9) . . ? Ru3 Ru4 Ru5 89.74(3) . . ? Ru6 Ru4 Ru5 58.78(3) . . ? Ru1 Ru4 Ru5 60.89(2) . . ? C11 Ru5 C9 89.84(15) . . ? C11 Ru5 C10 93.65(16) . . ? C9 Ru5 C10 97.24(15) . . ? C11 Ru5 C15 119.88(14) . . ? C9 Ru5 C15 142.17(14) . . ? C10 Ru5 C15 103.08(14) . . ? C11 Ru5 Ru6 123.26(11) . . ? C9 Ru5 Ru6 136.12(11) . . ? C10 Ru5 Ru6 56.79(11) . . ? C15 Ru5 Ru6 46.65(9) . . ? C11 Ru5 Ru2 77.10(11) . . ? C9 Ru5 Ru2 162.83(10) . . ? C10 Ru5 Ru2 94.70(11) . . ? C15 Ru5 Ru2 44.68(9) . . ? Ru6 Ru5 Ru2 61.04(3) . . ? C11 Ru5 Ru4 159.64(11) . . ? C9 Ru5 Ru4 99.81(11) . . ? C10 Ru5 Ru4 102.77(11) . . ? C15 Ru5 Ru4 44.82(9) . . ? Ru6 Ru5 Ru4 59.68(2) . . ? Ru2 Ru5 Ru4 89.49(3) . . ? C11 Ru5 Ru1 100.27(11) . . ? C9 Ru5 Ru1 113.92(11) . . ? C10 Ru5 Ru1 145.64(11) . . ? C15 Ru5 Ru1 42.97(9) . . ? Ru6 Ru5 Ru1 89.62(3) . . ? Ru2 Ru5 Ru1 58.818(18) . . ? Ru4 Ru5 Ru1 59.44(3) . . ? C13 Ru6 C12 90.11(14) . . ? C13 Ru6 C15 136.41(14) . . ? C12 Ru6 C15 132.96(13) . . ? C13 Ru6 C14 91.79(13) . . ? C12 Ru6 C14 92.35(14) . . ? C15 Ru6 C14 92.52(13) . . ? C13 Ru6 C10 87.24(13) . . ? C12 Ru6 C10 87.56(14) . . ? C15 Ru6 C10 88.25(12) . . ? C14 Ru6 C10 179.02(13) . . ? C13 Ru6 Ru3 126.67(10) . . ? C12 Ru6 Ru3 118.41(10) . . ? C15 Ru6 Ru3 45.80(9) . . ? C14 Ru6 Ru3 46.99(9) . . ? C10 Ru6 Ru3 133.84(9) . . ? C13 Ru6 Ru5 114.00(10) . . ? C12 Ru6 Ru5 118.71(10) . . ? C15 Ru6 Ru5 45.83(9) . . ? C14 Ru6 Ru5 137.99(9) . . ? C10 Ru6 Ru5 42.71(9) . . ? Ru3 Ru6 Ru5 91.62(3) . . ? C13 Ru6 Ru4 91.22(11) . . ? C12 Ru6 Ru4 178.35(10) . . ? C15 Ru6 Ru4 45.86(9) . . ? C14 Ru6 Ru4 86.63(9) . . ? C10 Ru6 Ru4 93.48(9) . . ? Ru3 Ru6 Ru4 59.96(3) . . ? Ru5 Ru6 Ru4 61.547(18) . . ? C13 Ru6 Ru2 172.09(10) . . ? C12 Ru6 Ru2 88.87(10) . . ? C15 Ru6 Ru2 44.09(9) . . ? C14 Ru6 Ru2 96.09(9) . . ? C10 Ru6 Ru2 84.88(9) . . ? Ru3 Ru6 Ru2 60.32(2) . . ? Ru5 Ru6 Ru2 59.98(3) . . ? Ru4 Ru6 Ru2 89.94(3) . . ? C28 P1 C22 108.83(15) . . ? C28 P1 C16 108.82(15) . . ? C22 P1 C16 100.54(15) . . ? C28 P1 Ru2 106.90(11) . . ? C22 P1 Ru2 119.23(11) . . ? C16 P1 Ru2 112.14(11) . . ? C29 P2 C33 103.15(15) . . ? C29 P2 C39 106.6(5) . . ? C33 P2 C39 105.4(4) . . ? C29 P2 Ru1 108.30(11) . . ? C33 P2 Ru1 110.91(11) . . ? C39 P2 Ru1 121.0(4) . . ? C39B P2 Ru1 117.7(12) . . ? O1 C1 Ru1 176.9(3) . . ? O2 C2 Ru1 178.2(3) . . ? O3 C3 Ru2 177.3(3) . . ? O4 C4 Ru2 176.2(3) . . ? O5 C5 Ru3 176.8(3) . . ? O6 C6 Ru4 178.8(3) . . ? O7 C7 Ru4 173.3(3) . . ? O8 C8 Ru4 175.7(3) . . ? O9 C9 Ru5 178.2(3) . . ? O10 C10 Ru5 152.2(3) . . ? O10 C10 Ru6 127.3(3) . . ? Ru5 C10 Ru6 80.49(13) . . ? O11 C11 Ru5 176.0(3) . . ? O12 C12 Ru6 176.6(3) . . ? O13 C13 Ru6 179.0(3) . . ? O14 C14 Ru3 138.3(3) . . ? O14 C14 Ru6 135.6(3) . . ? Ru3 C14 Ru6 85.54(13) . . ? Ru2 C15 Ru1 90.30(13) . . ? Ru2 C15 Ru3 90.67(13) . . ? Ru1 C15 Ru3 91.42(13) . . ? Ru2 C15 Ru5 90.04(13) . . ? Ru1 C15 Ru5 93.51(13) . . ? Ru3 C15 Ru5 175.01(18) . . ? Ru2 C15 Ru4 178.18(18) . . ? Ru1 C15 Ru4 91.20(13) . . ? Ru3 C15 Ru4 88.25(12) . . ? Ru5 C15 Ru4 90.90(13) . . ? Ru2 C15 Ru6 90.45(13) . . ? Ru1 C15 Ru6 178.72(17) . . ? Ru3 C15 Ru6 87.53(12) . . ? Ru5 C15 Ru6 87.52(12) . . ? Ru4 C15 Ru6 88.04(12) . . ? C21 C16 C17 118.2(3) . . ? C21 C16 P1 125.8(3) . . ? C17 C16 P1 115.8(2) . . ? C18 C17 C16 121.1(3) . . ? C18 C17 H17A 119.5 . . ? C16 C17 H17A 119.5 . . ? C17 C18 C19 120.4(3) . . ? C17 C18 H18A 119.8 . . ? C19 C18 H18A 119.8 . . ? C20 C19 C18 118.9(3) . . ? C20 C19 H19A 120.6 . . ? C18 C19 H19A 120.6 . . ? C19 C20 C21 121.0(3) . . ? C19 C20 H20A 119.5 . . ? C21 C20 H20A 119.5 . . ? C20 C21 C16 120.5(3) . . ? C20 C21 H21A 119.8 . . ? C16 C21 H21A 119.8 . . ? C23 C22 C27 118.8(3) . . ? C23 C22 P1 121.9(3) . . ? C27 C22 P1 119.0(3) . . ? C24 C23 C22 120.4(3) . . ? C24 C23 H23A 119.8 . . ? C22 C23 H23A 119.8 . . ? C25 C24 C23 120.1(3) . . ? C25 C24 H24A 119.9 . . ? C23 C24 H24A 119.9 . . ? C24 C25 C26 120.4(3) . . ? C24 C25 H25A 119.8 . . ? C26 C25 H25A 119.8 . . ? C25 C26 C27 120.1(3) . . ? C25 C26 H26A 120.0 . . ? C27 C26 H26A 120.0 . . ? C26 C27 C22 120.3(3) . . ? C26 C27 H27A 119.8 . . ? C22 C27 H27A 119.8 . . ? C29 C28 C31 106.1(3) . . ? C29 C28 P1 126.5(2) . . ? C31 C28 P1 125.5(2) . . ? C29 C28 Ru3 68.25(18) . . ? C31 C28 Ru3 118.2(2) . . ? P1 C28 Ru3 95.82(14) . . ? C28 C29 C30 106.8(3) . . ? C28 C29 P2 133.9(2) . . ? C30 C29 P2 116.1(2) . . ? C28 C29 Ru3 73.32(18) . . ? C30 C29 Ru3 117.8(2) . . ? P2 C29 Ru3 99.62(15) . . ? O32 C30 O30 109.8(3) . . ? O32 C30 C29 108.4(3) . . ? O30 C30 C29 105.0(3) . . ? O32 C30 H30 113(2) . . ? O30 C30 H30 104(2) . . ? C29 C30 H30 116(2) . . ? C31 O30 C30 109.9(2) . . ? O31 C31 O30 120.2(3) . . ? O31 C31 C28 130.3(3) . . ? O30 C31 C28 109.5(3) . . ? O32 C32 H32A 109.5 . . ? O32 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? O32 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 O32 C32 113.4(3) . . ? C38 C33 C34 118.7(3) . . ? C38 C33 P2 121.9(3) . . ? C34 C33 P2 119.4(3) . . ? C35 C34 C33 120.8(3) . . ? C35 C34 H34A 119.6 . . ? C33 C34 H34A 119.6 . . ? C36 C35 C34 120.1(4) . . ? C36 C35 H35A 120.0 . . ? C34 C35 H35A 120.0 . . ? C35 C36 C37 119.8(3) . . ? C35 C36 H36A 120.1 . . ? C37 C36 H36A 120.1 . . ? C36 C37 C38 120.6(3) . . ? C36 C37 H37A 119.7 . . ? C38 C37 H37A 119.7 . . ? C33 C38 C37 120.0(3) . . ? C33 C38 H38A 120.0 . . ? C37 C38 H38A 120.0 . . ? C40 C39 C44 120.2(3) . . ? C40 C39 P2 116.4(9) . . ? C44 C39 P2 123.2(8) . . ? C39 C40 C41 119.7(4) . . ? C39 C40 H40A 120.1 . . ? C41 C40 H40A 120.1 . . ? C40 C41 C42 120.1(4) . . ? C40 C41 H41A 120.0 . . ? C42 C41 H41A 120.0 . . ? C43 C42 C41 120.2(4) . . ? C43 C42 H42A 119.9 . . ? C41 C42 H42A 119.9 . . ? C42 C43 C44 120.2(4) . . ? C42 C43 H43A 119.9 . . ? C44 C43 H43A 119.9 . . ? C39 C44 C43 119.5(3) . . ? C39 C44 H44A 120.3 . . ? C43 C44 H44A 120.3 . . ? C40B C39B C44B 120.1(3) . . ? C40B C39B P2 128(3) . . ? C44B C39B P2 111(3) . . ? C39B C40B C41B 119.7(4) . . ? C39B C40B H40B 120.1 . . ? C41B C40B H40B 120.1 . . ? C40B C41B C42B 120.1(4) . . ? C40B C41B H41B 120.0 . . ? C42B C41B H41B 120.0 . . ? C43B C42B C41B 120.2(4) . . ? C43B C42B H42B 119.9 . . ? C41B C42B H42B 119.9 . . ? C42B C43B C44B 120.2(4) . . ? C42B C43B H43B 119.9 . . ? C44B C43B H43B 119.9 . . ? C39B C44B C43B 119.4(4) . . ? C39B C44B H44B 120.3 . . ? C43B C44B H44B 120.3 . . ? Cl1 C45 Cl2 112.1(2) . . ? Cl1 C45 H45A 109.2 . . ? Cl2 C45 H45A 109.2 . . ? Cl1 C45 H45B 109.2 . . ? Cl2 C45 H45B 109.2 . . ? H45A C45 H45B 107.9 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.76 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.086 _refine_diff_density_min -0.739 _refine_diff_density_rms 0.120