#------------------------------------------------------------------------------
#$Date: 2019-10-28 10:01:32 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/46/4514697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514697
loop_
_publ_author_name
'Zhou, Xiaoguang'
'Malakar, Santanu'
'Zhou, Tian'
'Murugesan, Sathiyamoorthy'
'Huang, Carlos'
'Emge, Thomas J.'
'Krogh-Jespersen, Karsten'
'Goldman, Alan S.'
_publ_section_title
;
 Catalytic Alkane Transfer Dehydrogenation by PSP-Pincer-Ligated
 Ruthenium. Deactivation of an Extremely Reactive Fragment by Formation of
 Allyl Hydride Complexes
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              4072
_journal_paper_doi               10.1021/acscatal.8b05172
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety
; 
C39 H64 P2 Ru S, 0.5(C5 H12), 0.25(C6 H14)' 
;
_chemical_formula_sum            'C43 H73.5 P2 Ru S'
_chemical_formula_weight         785.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90.092(4)
_cell_angle_beta                 92.283(4)
_cell_angle_gamma                101.727(4)
_cell_formula_units_Z            4
_cell_length_a                   13.159(2)
_cell_length_b                   15.396(3)
_cell_length_c                   21.596(4)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.28
_cell_volume                     4280.3(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.582
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       rod
_exptl_crystal_F_000             1686
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         18868
_refine_ls_number_restraints     1099
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0771P)²+2.0436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13062
_reflns_number_total             18868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b05172_si_003.cif
_cod_data_source_block           rupspeth2_P-1
_cod_original_cell_volume        4280.5(13)
_cod_original_formula_sum        'C43 H73.50 P2 Ru S'
_cod_database_code               4514697
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27036(3) 0.73663(2) 0.80817(2) 0.01704(10) Uani 1 1 d . . . . .
S1 S 0.34553(8) 0.78975(7) 0.71700(5) 0.0162(2) Uani 1 1 d . . . . .
P1 P 0.15338(9) 0.64844(8) 0.73686(6) 0.0172(3) Uani 1 1 d . . . . .
P2 P 0.42071(9) 0.82809(8) 0.85057(6) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.3260(3) 0.6978(3) 0.6651(2) 0.0150(9) Uani 1 1 d . U . . .
C2 C 0.2349(3) 0.6337(3) 0.6713(2) 0.0157(9) Uani 1 1 d . U . . .
C3 C 0.2158(4) 0.5624(3) 0.6307(2) 0.0193(9) Uani 1 1 d . U . . .
H3 H 0.153426 0.519125 0.633314 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2867(3) 0.5525(3) 0.5855(2) 0.0173(9) Uani 1 1 d . U . . .
C5 C 0.3776(3) 0.6166(3) 0.5824(2) 0.0163(9) Uani 1 1 d . U . . .
H5 H 0.426522 0.609530 0.552568 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3999(3) 0.6915(3) 0.6217(2) 0.0166(9) Uani 1 1 d . U . . .
C7 C 0.4992(3) 0.7650(3) 0.6177(2) 0.0187(9) Uani 1 1 d . U . . .
C8 C 0.5459(3) 0.7924(3) 0.6834(2) 0.0164(9) Uani 1 1 d . U . . .
C9 C 0.6530(3) 0.8094(3) 0.6984(2) 0.0175(9) Uani 1 1 d . U . . .
H9 H 0.699173 0.800356 0.667390 0.021 Uiso 1 1 calc R U . . .
C10 C 0.6943(3) 0.8392(3) 0.7569(2) 0.0178(9) Uani 1 1 d . U . . .
C11 C 0.6254(3) 0.8484(3) 0.8027(2) 0.0189(9) Uani 1 1 d . U . . .
H11 H 0.652188 0.868256 0.842875 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5186(3) 0.8292(3) 0.7910(2) 0.0185(9) Uani 1 1 d . U . . .
C13 C 0.4813(3) 0.8047(3) 0.7312(2) 0.0156(9) Uani 1 1 d . U . . .
C14 C 0.2622(4) 0.4698(3) 0.5438(2) 0.0220(10) Uani 1 1 d . U . . .
C15 C 0.1585(4) 0.4666(3) 0.5076(2) 0.0285(11) Uani 1 1 d . U . . .
H15A H 0.103067 0.465172 0.536831 0.043 Uiso 1 1 calc R U . . .
H15B H 0.142583 0.413281 0.481324 0.043 Uiso 1 1 calc R U . . .
H15C H 0.163771 0.519383 0.481683 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2538(4) 0.3867(3) 0.5841(2) 0.0297(12) Uani 1 1 d . U . . .
H16A H 0.319727 0.388608 0.607375 0.045 Uiso 1 1 calc R U . . .
H16B H 0.238200 0.333573 0.557578 0.045 Uiso 1 1 calc R U . . .
H16C H 0.198047 0.384808 0.613196 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3464(4) 0.4686(4) 0.4967(3) 0.0363(13) Uani 1 1 d . U . . .
H17A H 0.356901 0.523546 0.472768 0.054 Uiso 1 1 calc R U . . .
H17B H 0.324394 0.417683 0.468501 0.054 Uiso 1 1 calc R U . . .
H17C H 0.411596 0.463803 0.518648 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5798(4) 0.7343(3) 0.5778(2) 0.0248(11) Uani 1 1 d . U . . .
H18A H 0.549365 0.718782 0.536105 0.037 Uiso 1 1 calc R U . . .
H18B H 0.600246 0.682317 0.596696 0.037 Uiso 1 1 calc R U . . .
H18C H 0.640977 0.782349 0.575212 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4691(4) 0.8460(3) 0.5859(2) 0.0246(10) Uani 1 1 d . U . . .
H19A H 0.442979 0.829924 0.543456 0.037 Uiso 1 1 calc R U . . .
H19B H 0.530295 0.894377 0.584990 0.037 Uiso 1 1 calc R U . . .
H19C H 0.414958 0.865356 0.609049 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8119(3) 0.8595(3) 0.7737(2) 0.0201(9) Uani 1 1 d . U . . .
C21 C 0.8762(4) 0.8511(3) 0.7172(2) 0.0267(11) Uani 1 1 d . U . . .
H21A H 0.859136 0.789943 0.701444 0.040 Uiso 1 1 calc R U . . .
H21B H 0.950333 0.866670 0.729281 0.040 Uiso 1 1 calc R U . . .
H21C H 0.860444 0.891399 0.684789 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8363(4) 0.7944(3) 0.8229(3) 0.0303(12) Uani 1 1 d . U . . .
H22A H 0.797570 0.800252 0.859978 0.045 Uiso 1 1 calc R U . . .
H22B H 0.910914 0.807615 0.833603 0.045 Uiso 1 1 calc R U . . .
H22C H 0.815955 0.733652 0.806540 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8452(4) 0.9539(3) 0.8000(2) 0.0272(11) Uani 1 1 d . U . . .
H23A H 0.837704 0.996715 0.767451 0.041 Uiso 1 1 calc R U . . .
H23B H 0.917913 0.963812 0.815076 0.041 Uiso 1 1 calc R U . . .
H23C H 0.801283 0.961724 0.834368 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0509(3) 0.6995(3) 0.6965(2) 0.0222(10) Uani 1 1 d . U . . .
H24 H 0.007679 0.717363 0.729418 0.027 Uiso 1 1 calc R U . . .
C25 C -0.0234(4) 0.6405(4) 0.6505(3) 0.0337(13) Uani 1 1 d . U . . .
H25A H -0.068361 0.675667 0.629345 0.051 Uiso 1 1 calc R U . . .
H25B H -0.066184 0.591831 0.672719 0.051 Uiso 1 1 calc R U . . .
H25C H 0.016543 0.616212 0.619905 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1023(4) 0.7852(3) 0.6637(2) 0.0261(11) Uani 1 1 d . U . . .
H26A H 0.139066 0.769985 0.627927 0.039 Uiso 1 1 calc R U . . .
H26B H 0.151734 0.822594 0.692660 0.039 Uiso 1 1 calc R U . . .
H26C H 0.048786 0.817447 0.649625 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0778(4) 0.5340(3) 0.7513(2) 0.0228(10) Uani 1 1 d . U . . .
H27 H 0.033082 0.514599 0.713218 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0048(4) 0.5399(4) 0.8047(2) 0.0300(12) Uani 1 1 d . U . . .
H28A H -0.039637 0.481543 0.810942 0.045 Uiso 1 1 calc R U . . .
H28B H -0.038596 0.582956 0.794283 0.045 Uiso 1 1 calc R U . . .
H28C H 0.046324 0.558930 0.842838 0.045 Uiso 1 1 calc R U . . .
C29 C 0.1414(4) 0.4629(3) 0.7650(3) 0.0321(12) Uani 1 1 d . U . . .
H29A H 0.180060 0.476308 0.804803 0.048 Uiso 1 1 calc R U . . .
H29B H 0.190291 0.462096 0.732067 0.048 Uiso 1 1 calc R U . . .
H29C H 0.094656 0.404761 0.767080 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4199(4) 0.9496(3) 0.8586(3) 0.0299(12) Uani 1 1 d . U . . .
H30 H 0.359760 0.953971 0.884421 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5162(5) 1.0080(4) 0.8905(3) 0.0485(16) Uani 1 1 d . U . . .
H31A H 0.578014 1.003210 0.867882 0.073 Uiso 1 1 calc R U . . .
H31B H 0.524062 0.988100 0.933191 0.073 Uiso 1 1 calc R U . . .
H31C H 0.508135 1.069837 0.890808 0.073 Uiso 1 1 calc R U . . .
C32 C 0.3980(4) 0.9875(3) 0.7952(3) 0.0345(13) Uani 1 1 d . U . . .
H32A H 0.389696 1.048876 0.800257 0.052 Uiso 1 1 calc R U . . .
H32B H 0.334075 0.951806 0.776235 0.052 Uiso 1 1 calc R U . . .
H32C H 0.456085 0.985991 0.768480 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4935(4) 0.8072(4) 0.9234(2) 0.0302(12) Uani 1 1 d . U . . .
H33 H 0.553131 0.858691 0.929524 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4223(4) 0.8084(4) 0.9779(3) 0.0411(14) Uani 1 1 d . U . . .
H34A H 0.361780 0.759529 0.972990 0.062 Uiso 1 1 calc R U . . .
H34B H 0.399080 0.864946 0.978702 0.062 Uiso 1 1 calc R U . . .
H34C H 0.460561 0.801402 1.016832 0.062 Uiso 1 1 calc R U . . .
C35 C 0.5386(5) 0.7233(4) 0.9249(3) 0.0395(14) Uani 1 1 d . U . . .
H35A H 0.578254 0.721377 0.964076 0.059 Uiso 1 1 calc R U . . .
H35B H 0.584477 0.723720 0.890224 0.059 Uiso 1 1 calc R U . . .
H35C H 0.481936 0.671065 0.921410 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1687(4) 0.8315(3) 0.8230(2) 0.0287(11) Uani 1 1 d . U . . .
H36A H 0.203297 0.893442 0.833027 0.034 Uiso 1 1 calc R U . . .
H36B H 0.106671 0.826382 0.794625 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1622(4) 0.7689(4) 0.8725(2) 0.0307(12) Uani 1 1 d . U . . .
H37A H 0.095559 0.725798 0.875120 0.037 Uiso 1 1 calc R U . . .
H37B H 0.191927 0.792679 0.913420 0.037 Uiso 1 1 calc R U . . .
C38 C 0.2922(4) 0.6252(3) 0.8631(2) 0.0277(11) Uani 1 1 d . U . . .
H38A H 0.328820 0.639162 0.903992 0.033 Uiso 1 1 calc R U . . .
H38B H 0.232193 0.574745 0.864215 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3558(4) 0.6286(3) 0.8112(2) 0.0217(10) Uani 1 1 d . U . . .
H39A H 0.334982 0.580829 0.779685 0.026 Uiso 1 1 calc R U . . .
H39B H 0.431839 0.645399 0.819557 0.026 Uiso 1 1 calc R U . . .
Ru2 Ru 0.66065(3) 0.30923(2) 0.68934(2) 0.01839(10) Uani 1 1 d . . . . .
S2 S 0.69852(8) 0.23974(7) 0.78002(5) 0.0163(2) Uani 1 1 d . . . . .
P3 P 0.58834(9) 0.39196(8) 0.76123(6) 0.0201(3) Uani 1 1 d . . . . .
P4 P 0.75967(9) 0.21331(8) 0.64918(6) 0.0196(3) Uani 1 1 d . . . . .
C40 C 0.7276(3) 0.3235(3) 0.8380(2) 0.0184(9) Uani 1 1 d . U . . .
C41 C 0.6725(4) 0.3923(3) 0.8323(2) 0.0192(9) Uani 1 1 d . U . . .
C42 C 0.6900(4) 0.4569(3) 0.8780(2) 0.0226(10) Uani 1 1 d . U . . .
H42 H 0.651818 0.503016 0.875605 0.027 Uiso 1 1 calc R U . . .
C43 C 0.7615(4) 0.4575(3) 0.9275(2) 0.0198(9) Uani 1 1 d . U . . .
C44 C 0.8173(4) 0.3884(3) 0.9301(2) 0.0209(10) Uani 1 1 d . U . . .
H44 H 0.868491 0.388807 0.962400 0.025 Uiso 1 1 calc R U . . .
C45 C 0.7994(4) 0.3194(3) 0.8864(2) 0.0195(9) Uani 1 1 d . U . . .
C46 C 0.8541(4) 0.2392(3) 0.8903(2) 0.0220(10) Uani 1 1 d . U . . .
C47 C 0.8904(3) 0.2185(3) 0.8257(2) 0.0186(9) Uani 1 1 d . U . . .
C48 C 0.9869(3) 0.1962(3) 0.8167(2) 0.0212(10) Uani 1 1 d . U . . .
H48 H 1.034236 0.197678 0.851230 0.025 Uiso 1 1 calc R U . . .
C49 C 1.0158(4) 0.1719(3) 0.7589(2) 0.0242(10) Uani 1 1 d . U . . .
C50 C 0.9474(4) 0.1744(3) 0.7080(2) 0.0213(10) Uani 1 1 d . U . . .
H50 H 0.966728 0.159052 0.668107 0.026 Uiso 1 1 calc R U . . .
C51 C 0.8514(3) 0.1987(3) 0.7138(2) 0.0188(9) Uani 1 1 d . U . . .
C52 C 0.8246(3) 0.2172(3) 0.7735(2) 0.0172(9) Uani 1 1 d . U . . .
C53 C 0.7794(4) 0.5336(3) 0.9753(2) 0.0251(10) Uani 1 1 d . U . . .
C54 C 0.8165(5) 0.6223(3) 0.9425(3) 0.0388(14) Uani 1 1 d . U . . .
H54A H 0.883415 0.622479 0.924110 0.058 Uiso 1 1 calc R U . . .
H54B H 0.824393 0.671160 0.972612 0.058 Uiso 1 1 calc R U . . .
H54C H 0.765231 0.629894 0.909814 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6753(4) 0.5364(4) 1.0051(2) 0.0323(12) Uani 1 1 d . U . . .
H55A H 0.685330 0.586050 1.034620 0.048 Uiso 1 1 calc R U . . .
H55B H 0.650744 0.480674 1.026740 0.048 Uiso 1 1 calc R U . . .
H55C H 0.623742 0.544249 0.972646 0.048 Uiso 1 1 calc R U . . .
C56 C 0.8589(4) 0.5220(4) 1.0270(2) 0.0297(12) Uani 1 1 d . U . . .
H56A H 0.927786 0.528471 1.009691 0.045 Uiso 1 1 calc R U . . .
H56B H 0.838911 0.462902 1.044975 0.045 Uiso 1 1 calc R U . . .
H56C H 0.860906 0.567235 1.059214 0.045 Uiso 1 1 calc R U . . .
C57 C 0.9449(4) 0.2562(3) 0.9385(2) 0.0277(11) Uani 1 1 d . U . . .
H57A H 0.997449 0.306971 0.925835 0.042 Uiso 1 1 calc R U . . .
H57B H 0.975792 0.203516 0.941723 0.042 Uiso 1 1 calc R U . . .
H57C H 0.919435 0.269024 0.978909 0.042 Uiso 1 1 calc R U . . .
C58 C 0.7757(4) 0.1572(3) 0.9122(2) 0.0255(11) Uani 1 1 d . U . . .
H58A H 0.751663 0.169548 0.953032 0.038 Uiso 1 1 calc R U . . .
H58B H 0.809491 0.106108 0.914891 0.038 Uiso 1 1 calc R U . . .
H58C H 0.716193 0.143979 0.882479 0.038 Uiso 1 1 calc R U . . .
C59 C 1.1206(4) 0.1448(3) 0.7504(2) 0.0293(11) Uani 1 1 d . U . . .
C60 C 1.1908(4) 0.2198(4) 0.7170(3) 0.0475(16) Uani 1 1 d . U . . .
H60A H 1.257702 0.203416 0.710148 0.071 Uiso 1 1 calc R U . . .
H60B H 1.202164 0.274043 0.742342 0.071 Uiso 1 1 calc R U . . .
H60C H 1.157706 0.230200 0.676979 0.071 Uiso 1 1 calc R U . . .
C61 C 1.1064(4) 0.0602(4) 0.7122(3) 0.0459(15) Uani 1 1 d . U . . .
H61A H 1.079378 0.070492 0.670497 0.069 Uiso 1 1 calc R U . . .
H61B H 1.057310 0.013052 0.732007 0.069 Uiso 1 1 calc R U . . .
H61C H 1.173496 0.042365 0.709325 0.069 Uiso 1 1 calc R U . . .
C62 C 1.1717(5) 0.1271(5) 0.8129(3) 0.0597(19) Uani 1 1 d . U . . .
H62A H 1.193072 0.182983 0.836160 0.090 Uiso 1 1 calc R U . . .
H62B H 1.232776 0.101638 0.805834 0.090 Uiso 1 1 calc R U . . .
H62C H 1.121974 0.085428 0.836650 0.090 Uiso 1 1 calc R U . . .
C63 C 0.4588(4) 0.3408(3) 0.7914(3) 0.0278(11) Uani 1 1 d . U . . .
H63 H 0.408706 0.330629 0.754788 0.033 Uiso 1 1 calc R U . . .
C64 C 0.4142(4) 0.3968(4) 0.8380(3) 0.0374(13) Uani 1 1 d . U . . .
H64A H 0.346372 0.364184 0.850544 0.056 Uiso 1 1 calc R U . . .
H64B H 0.406213 0.452779 0.818768 0.056 Uiso 1 1 calc R U . . .
H64C H 0.461634 0.409382 0.874567 0.056 Uiso 1 1 calc R U . . .
C65 C 0.4605(4) 0.2505(3) 0.8186(3) 0.0347(13) Uani 1 1 d . U . . .
H65A H 0.507599 0.257424 0.855385 0.052 Uiso 1 1 calc R U . . .
H65B H 0.484625 0.213426 0.787767 0.052 Uiso 1 1 calc R U . . .
H65C H 0.390322 0.222339 0.830274 0.052 Uiso 1 1 calc R U . . .
C66 C 0.5766(4) 0.5100(3) 0.7540(2) 0.0278(11) Uani 1 1 d . U . . .
H66 H 0.543613 0.526082 0.792156 0.033 Uiso 1 1 calc R U . . .
C67 C 0.5020(5) 0.5179(4) 0.6985(3) 0.0375(14) Uani 1 1 d . U . . .
H67A H 0.490274 0.578728 0.696399 0.056 Uiso 1 1 calc R U . . .
H67B H 0.435625 0.476673 0.703656 0.056 Uiso 1 1 calc R U . . .
H67C H 0.532508 0.503391 0.660145 0.056 Uiso 1 1 calc R U . . .
C68 C 0.6791(4) 0.5776(3) 0.7480(3) 0.0342(13) Uani 1 1 d . U . . .
H68A H 0.708785 0.568780 0.708093 0.051 Uiso 1 1 calc R U . . .
H68B H 0.728077 0.569185 0.781737 0.051 Uiso 1 1 calc R U . . .
H68C H 0.665837 0.637851 0.750242 0.051 Uiso 1 1 calc R U . . .
C69 C 0.6915(4) 0.0960(3) 0.6323(2) 0.0234(10) Uani 1 1 d . U . . .
H69 H 0.635092 0.098528 0.600334 0.028 Uiso 1 1 calc R U . . .
C70 C 0.7582(4) 0.0345(3) 0.6065(3) 0.0337(13) Uani 1 1 d . U . . .
H70A H 0.819289 0.035834 0.634210 0.051 Uiso 1 1 calc R U . . .
H70B H 0.780613 0.054556 0.565243 0.051 Uiso 1 1 calc R U . . .
H70C H 0.717248 -0.026215 0.603500 0.051 Uiso 1 1 calc R U . . .
C71 C 0.6388(4) 0.0540(3) 0.6900(2) 0.0273(11) Uani 1 1 d . U . . .
H71A H 0.591623 -0.001988 0.678445 0.041 Uiso 1 1 calc R U . . .
H71B H 0.599305 0.094556 0.708119 0.041 Uiso 1 1 calc R U . . .
H71C H 0.691726 0.042552 0.720371 0.041 Uiso 1 1 calc R U . . .
C72 C 0.8467(4) 0.2363(4) 0.5827(2) 0.0286(11) Uani 1 1 d . U . . .
H72 H 0.877671 0.182702 0.577189 0.034 Uiso 1 1 calc R U . . .
C73 C 0.7803(5) 0.2438(4) 0.5236(2) 0.0384(14) Uani 1 1 d . U . . .
H73A H 0.740419 0.290251 0.529377 0.058 Uiso 1 1 calc R U . . .
H73B H 0.732563 0.187017 0.515106 0.058 Uiso 1 1 calc R U . . .
H73C H 0.825662 0.258973 0.488639 0.058 Uiso 1 1 calc R U . . .
C74 C 0.9372(4) 0.3154(4) 0.5902(3) 0.0367(13) Uani 1 1 d . U . . .
H74A H 0.979986 0.319378 0.553854 0.055 Uiso 1 1 calc R U . . .
H74B H 0.979408 0.307804 0.627477 0.055 Uiso 1 1 calc R U . . .
H74C H 0.910241 0.369906 0.594265 0.055 Uiso 1 1 calc R U . . .
C75 C 0.5095(4) 0.2276(4) 0.6588(3) 0.0326(12) Uani 1 1 d . U . . .
H75A H 0.509424 0.166250 0.644880 0.039 Uiso 1 1 calc R U . . .
H75B H 0.449182 0.232608 0.683532 0.039 Uiso 1 1 calc R U . . .
C76 C 0.5421(4) 0.2962(4) 0.6157(3) 0.0360(13) Uani 1 1 d . U . . .
H76A H 0.501356 0.343595 0.613251 0.043 Uiso 1 1 calc R U . . .
H76B H 0.561459 0.277389 0.574687 0.043 Uiso 1 1 calc R U . . .
C77 C 0.7460(4) 0.4233(4) 0.6449(2) 0.0327(12) Uani 1 1 d . U . . .
H77A H 0.777218 0.412479 0.605396 0.039 Uiso 1 1 calc R U . . .
H77B H 0.714446 0.476451 0.644113 0.039 Uiso 1 1 calc R U . . .
C78 C 0.8035(4) 0.4102(3) 0.7001(2) 0.0271(11) Uani 1 1 d . U . . .
H78A H 0.806695 0.454396 0.733864 0.033 Uiso 1 1 calc R U . . .
H78B H 0.869655 0.390231 0.695031 0.033 Uiso 1 1 calc R U . . .
C81A C 0.0852(15) 0.1670(12) 0.4672(7) 0.087(5) Uiso 0.5 1 d D U P A 1
H81A H 0.057990 0.221454 0.470752 0.130 Uiso 0.5 1 calc R U P A 1
H81B H 0.141002 0.176076 0.437718 0.130 Uiso 0.5 1 calc R U P A 1
H81C H 0.029233 0.118354 0.452449 0.130 Uiso 0.5 1 calc R U P A 1
C82A C 0.1222(14) 0.1467(11) 0.5225(7) 0.086(4) Uiso 0.5 1 d D U P A 1
H82A H 0.064012 0.142614 0.550733 0.103 Uiso 0.5 1 calc R U P A 1
H82B H 0.174549 0.199700 0.536164 0.103 Uiso 0.5 1 calc R U P A 1
C83A C 0.1705(12) 0.0689(9) 0.5372(7) 0.067(3) Uiso 0.5 1 d D U P A 1
H83A H 0.123198 0.029841 0.564711 0.081 Uiso 0.5 1 calc R U P A 1
H83B H 0.170865 0.035659 0.498006 0.081 Uiso 0.5 1 calc R U P A 1
C84A C 0.2631(13) 0.0797(11) 0.5627(11) 0.098(5) Uiso 0.5 1 d D U P A 1
H84A H 0.265513 0.123839 0.596368 0.118 Uiso 0.5 1 calc R U P A 1
H84B H 0.310435 0.109234 0.531128 0.118 Uiso 0.5 1 calc R U P A 1
C85A C 0.3129(13) 0.0102(11) 0.5892(8) 0.082(5) Uiso 0.5 1 d D U P A 1
H85A H 0.382991 0.036893 0.605354 0.123 Uiso 0.5 1 calc R U P A 1
H85B H 0.271773 -0.018953 0.623035 0.123 Uiso 0.5 1 calc R U P A 1
H85C H 0.317201 -0.033722 0.557061 0.123 Uiso 0.5 1 calc R U P A 1
C81B C 0.0350(14) 0.1288(15) 0.4818(9) 0.105(6) Uiso 0.5 1 d D U P B 2
H81D H -0.035526 0.117714 0.497072 0.158 Uiso 0.5 1 calc R U P B 2
H81E H 0.058633 0.192454 0.474772 0.158 Uiso 0.5 1 calc R U P B 2
H81F H 0.035146 0.096259 0.442744 0.158 Uiso 0.5 1 calc R U P B 2
C82B C 0.0996(11) 0.1012(16) 0.5241(8) 0.104(5) Uiso 0.5 1 d D U P B 2
H82C H 0.069942 0.037779 0.531460 0.125 Uiso 0.5 1 calc R U P B 2
H82D H 0.093206 0.133062 0.563184 0.125 Uiso 0.5 1 calc R U P B 2
C83B C 0.2133(11) 0.1075(12) 0.5166(7) 0.072(3) Uiso 0.5 1 d D U P B 2
H83C H 0.217275 0.060584 0.485963 0.086 Uiso 0.5 1 calc R U P B 2
H83D H 0.236364 0.164432 0.495071 0.086 Uiso 0.5 1 calc R U P B 2
C84B C 0.2871(13) 0.1041(13) 0.5570(9) 0.096(4) Uiso 0.5 1 d D U P B 2
H84C H 0.253238 0.092572 0.597093 0.116 Uiso 0.5 1 calc R U P B 2
H84D H 0.329356 0.165130 0.559984 0.116 Uiso 0.5 1 calc R U P B 2
C85B C 0.3634(12) 0.0440(11) 0.5549(8) 0.073(4) Uiso 0.5 1 d D U P B 2
H85D H 0.411108 0.055235 0.591428 0.109 Uiso 0.5 1 calc R U P B 2
H85E H 0.326031 -0.017913 0.554813 0.109 Uiso 0.5 1 calc R U P B 2
H85F H 0.402988 0.055446 0.517294 0.109 Uiso 0.5 1 calc R U P B 2
C91 C 0.2312(14) 0.0873(17) -0.0018(13) 0.135(10) Uiso 0.5 1 d D U P . .
H91A H 0.263050 0.147573 0.012221 0.202 Uiso 0.5 1 calc R U P . .
H91B H 0.257878 0.044278 0.024332 0.202 Uiso 0.5 1 calc R U P . .
H91C H 0.248084 0.079278 -0.044950 0.202 Uiso 0.5 1 calc R U P . .
C92 C 0.1266(13) 0.0744(11) 0.0023(10) 0.096(5) Uiso 0.5 1 d D U P . .
H92A H 0.105774 0.122513 -0.022332 0.115 Uiso 0.5 1 calc R U P . .
H92B H 0.115445 0.087954 0.046077 0.115 Uiso 0.5 1 calc R U P . .
C93 C 0.0465(11) -0.0061(12) -0.0136(10) 0.104(6) Uiso 0.5 1 d D U P . .
H93A H 0.063428 -0.020988 -0.056107 0.125 Uiso 0.5 1 calc R U P . .
H93B H 0.067438 -0.052149 0.013093 0.125 Uiso 0.5 1 calc R U P . .
C94 C -0.0531(11) -0.0269(12) -0.0148(8) 0.088(5) Uiso 0.5 1 d D U P . .
H94A H -0.067548 -0.090024 -0.027981 0.105 Uiso 0.5 1 calc R U P . .
H94B H -0.073251 0.005524 -0.051352 0.105 Uiso 0.5 1 calc R U P . .
C95 C -0.1370(12) -0.0234(14) 0.0284(8) 0.100(6) Uiso 0.5 1 d D U P . .
H95A H -0.114874 -0.048944 0.067487 0.120 Uiso 0.5 1 calc R U P . .
H95B H -0.132120 0.040461 0.037061 0.120 Uiso 0.5 1 calc R U P . .
C96 C -0.2410(11) -0.0581(14) 0.0211(10) 0.085(6) Uiso 0.5 1 d D U P . .
H96A H -0.276183 -0.044611 0.058016 0.127 Uiso 0.5 1 calc R U P . .
H96B H -0.269432 -0.031991 -0.015349 0.127 Uiso 0.5 1 calc R U P . .
H96C H -0.251963 -0.122553 0.015471 0.127 Uiso 0.5 1 calc R U P . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C38 Ru1 C37 91.0(2) . .
C38 Ru1 C39 38.25(18) . .
C37 Ru1 C39 129.3(2) . .
C38 Ru1 C36 129.4(2) . .
C37 Ru1 C36 38.4(2) . .
C39 Ru1 C36 167.63(19) . .
C38 Ru1 S1 129.93(14) . .
C37 Ru1 S1 139.05(15) . .
C39 Ru1 S1 91.68(13) . .
C36 Ru1 S1 100.66(14) . .
C38 Ru1 P2 92.93(15) . .
C37 Ru1 P2 97.96(15) . .
C39 Ru1 P2 87.24(14) . .
C36 Ru1 P2 95.38(15) . .
S1 Ru1 P2 81.31(4) . .
C38 Ru1 P1 93.52(15) . .
C37 Ru1 P1 99.75(15) . .
C39 Ru1 P1 86.82(14) . .
C36 Ru1 P1 94.26(15) . .
S1 Ru1 P1 80.86(4) . .
P2 Ru1 P1 161.02(5) . .
C13 S1 C1 99.5(2) . .
C13 S1 Ru1 106.12(15) . .
C1 S1 Ru1 106.14(15) . .
C2 P1 C27 104.0(2) . .
C2 P1 C24 101.0(2) . .
C27 P1 C24 100.8(2) . .
C2 P1 Ru1 103.78(15) . .
C27 P1 Ru1 125.73(16) . .
C24 P1 Ru1 118.16(16) . .
C12 P2 C33 102.4(2) . .
C12 P2 C30 101.6(2) . .
C33 P2 C30 101.7(3) . .
C12 P2 Ru1 104.42(15) . .
C33 P2 Ru1 126.12(18) . .
C30 P2 Ru1 117.17(17) . .
C6 C1 C2 123.4(4) . .
C6 C1 S1 120.2(3) . .
C2 C1 S1 116.4(3) . .
C3 C2 C1 118.0(4) . .
C3 C2 P1 125.1(3) . .
C1 C2 P1 116.7(3) . .
C2 C3 C4 121.4(4) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 118.4(4) . .
C5 C4 C14 123.2(4) . .
C3 C4 C14 118.3(4) . .
C4 C5 C6 122.5(4) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C1 C6 C5 116.2(4) . .
C1 C6 C7 120.5(4) . .
C5 C6 C7 123.3(4) . .
C19 C7 C18 107.4(4) . .
C19 C7 C8 109.1(4) . .
C18 C7 C8 110.7(4) . .
C19 C7 C6 108.3(4) . .
C18 C7 C6 111.0(4) . .
C8 C7 C6 110.3(4) . .
C13 C8 C9 116.4(4) . .
C13 C8 C7 120.3(4) . .
C9 C8 C7 123.3(4) . .
C10 C9 C8 122.6(4) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C9 C10 C11 118.1(4) . .
C9 C10 C20 123.2(4) . .
C11 C10 C20 118.7(4) . .
C12 C11 C10 121.7(4) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C13 C12 C11 118.2(4) . .
C13 C12 P2 116.9(3) . .
C11 C12 P2 124.8(4) . .
C12 C13 C8 122.9(4) . .
C12 C13 S1 116.7(3) . .
C8 C13 S1 120.4(3) . .
C4 C14 C15 109.6(4) . .
C4 C14 C17 112.3(4) . .
C15 C14 C17 108.0(4) . .
C4 C14 C16 109.3(4) . .
C15 C14 C16 109.3(4) . .
C17 C14 C16 108.3(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C7 C18 H18A 109.5 . .
C7 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C7 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C7 C19 H19A 109.5 . .
C7 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C7 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C20 C21 108.3(4) . .
C22 C20 C23 108.5(4) . .
C21 C20 C23 108.4(4) . .
C22 C20 C10 109.7(4) . .
C21 C20 C10 111.8(4) . .
C23 C20 C10 110.1(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C26 109.1(4) . .
C25 C24 P1 116.7(3) . .
C26 C24 P1 109.8(3) . .
C25 C24 H24 106.9 . .
C26 C24 H24 106.9 . .
P1 C24 H24 106.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C28 110.1(4) . .
C29 C27 P1 116.3(3) . .
C28 C27 P1 107.9(3) . .
C29 C27 H27 107.4 . .
C28 C27 H27 107.4 . .
P1 C27 H27 107.4 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C30 C31 110.1(5) . .
C32 C30 P2 109.8(3) . .
C31 C30 P2 116.7(4) . .
C32 C30 H30 106.6 . .
C31 C30 H30 106.6 . .
P2 C30 H30 106.6 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C35 C33 C34 110.2(5) . .
C35 C33 P2 116.9(4) . .
C34 C33 P2 108.2(4) . .
C35 C33 H33 107.0 . .
C34 C33 H33 107.0 . .
P2 C33 H33 107.0 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 Ru1 69.0(3) . .
C37 C36 H36A 116.8 . .
Ru1 C36 H36A 116.8 . .
C37 C36 H36B 116.8 . .
Ru1 C36 H36B 116.8 . .
H36A C36 H36B 113.8 . .
C36 C37 Ru1 72.6(3) . .
C36 C37 H37A 116.3 . .
Ru1 C37 H37A 116.3 . .
C36 C37 H37B 116.3 . .
Ru1 C37 H37B 116.3 . .
H37A C37 H37B 113.3 . .
C39 C38 Ru1 72.5(3) . .
C39 C38 H38A 116.3 . .
Ru1 C38 H38A 116.3 . .
C39 C38 H38B 116.3 . .
Ru1 C38 H38B 116.3 . .
H38A C38 H38B 113.3 . .
C38 C39 Ru1 69.3(3) . .
C38 C39 H39A 116.7 . .
Ru1 C39 H39A 116.7 . .
C38 C39 H39B 116.7 . .
Ru1 C39 H39B 116.7 . .
H39A C39 H39B 113.7 . .
C77 Ru2 C76 89.5(2) . .
C77 Ru2 C78 38.45(19) . .
C76 Ru2 C78 127.9(2) . .
C77 Ru2 C75 127.5(2) . .
C76 Ru2 C75 38.0(2) . .
C78 Ru2 C75 165.8(2) . .
C77 Ru2 S2 130.42(15) . .
C76 Ru2 S2 140.09(17) . .
C78 Ru2 S2 91.97(13) . .
C75 Ru2 S2 102.13(16) . .
C77 Ru2 P4 93.86(16) . .
C76 Ru2 P4 98.47(16) . .
C78 Ru2 P4 88.21(14) . .
C75 Ru2 P4 95.16(14) . .
S2 Ru2 P4 80.66(4) . .
C77 Ru2 P3 94.35(16) . .
C76 Ru2 P3 99.45(16) . .
C78 Ru2 P3 87.16(14) . .
C75 Ru2 P3 93.97(14) . .
S2 Ru2 P3 80.41(4) . .
P4 Ru2 P3 160.33(5) . .
C40 S2 C52 98.7(2) . .
C40 S2 Ru2 106.41(16) . .
C52 S2 Ru2 106.85(16) . .
C41 P3 C66 103.4(2) . .
C41 P3 C63 100.5(2) . .
C66 P3 C63 101.2(2) . .
C41 P3 Ru2 103.75(15) . .
C66 P3 Ru2 126.57(18) . .
C63 P3 Ru2 117.76(16) . .
C51 P4 C72 102.2(2) . .
C51 P4 C69 101.8(2) . .
C72 P4 C69 101.5(2) . .
C51 P4 Ru2 104.51(15) . .
C72 P4 Ru2 126.18(18) . .
C69 P4 Ru2 117.19(16) . .
C45 C40 C41 122.9(4) . .
C45 C40 S2 121.3(4) . .
C41 C40 S2 115.8(3) . .
C42 C41 C40 117.4(4) . .
C42 C41 P3 125.6(4) . .
C40 C41 P3 116.8(3) . .
C41 C42 C43 122.8(4) . .
C41 C42 H42 118.6 . .
C43 C42 H42 118.6 . .
C42 C43 C44 117.6(4) . .
C42 C43 C53 119.8(4) . .
C44 C43 C53 122.6(4) . .
C45 C44 C43 121.8(4) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C40 C45 C44 117.3(4) . .
C40 C45 C46 119.5(4) . .
C44 C45 C46 123.2(4) . .
C57 C46 C47 111.4(4) . .
C57 C46 C58 106.8(4) . .
C47 C46 C58 108.6(4) . .
C57 C46 C45 111.0(4) . .
C47 C46 C45 110.1(4) . .
C58 C46 C45 108.7(4) . .
C52 C47 C48 116.7(4) . .
C52 C47 C46 120.3(4) . .
C48 C47 C46 123.0(4) . .
C49 C48 C47 122.4(4) . .
C49 C48 H48 118.8 . .
C47 C48 H48 118.8 . .
C48 C49 C50 118.0(4) . .
C48 C49 C59 121.5(4) . .
C50 C49 C59 120.5(5) . .
C51 C50 C49 122.2(5) . .
C51 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C52 C51 C50 116.8(4) . .
C52 C51 P4 117.2(3) . .
C50 C51 P4 125.9(4) . .
C47 C52 C51 123.7(4) . .
C47 C52 S2 120.6(4) . .
C51 C52 S2 115.7(3) . .
C56 C53 C43 112.3(4) . .
C56 C53 C54 109.6(4) . .
C43 C53 C54 109.4(4) . .
C56 C53 C55 108.5(4) . .
C43 C53 C55 108.8(4) . .
C54 C53 C55 108.1(4) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C46 C57 H57A 109.5 . .
C46 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C46 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C46 C58 H58A 109.5 . .
C46 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C46 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C61 C59 C60 109.3(5) . .
C61 C59 C62 107.1(5) . .
C60 C59 C62 110.2(5) . .
C61 C59 C49 110.9(4) . .
C60 C59 C49 108.0(4) . .
C62 C59 C49 111.4(5) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C65 C63 C64 109.5(5) . .
C65 C63 P3 110.8(3) . .
C64 C63 P3 116.2(4) . .
C65 C63 H63 106.6 . .
C64 C63 H63 106.6 . .
P3 C63 H63 106.6 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C68 C66 C67 109.9(4) . .
C68 C66 P3 115.8(4) . .
C67 C66 P3 108.7(4) . .
C68 C66 H66 107.4 . .
C67 C66 H66 107.4 . .
P3 C66 H66 107.4 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C71 C69 C70 109.0(4) . .
C71 C69 P4 110.4(3) . .
C70 C69 P4 116.2(3) . .
C71 C69 H69 106.9 . .
C70 C69 H69 106.9 . .
P4 C69 H69 106.9 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C74 C72 C73 111.3(4) . .
C74 C72 P4 116.2(4) . .
C73 C72 P4 108.7(4) . .
C74 C72 H72 106.7 . .
C73 C72 H72 106.7 . .
P4 C72 H72 106.7 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76 C75 Ru2 69.5(3) . .
C76 C75 H75A 116.7 . .
Ru2 C75 H75A 116.7 . .
C76 C75 H75B 116.7 . .
Ru2 C75 H75B 116.7 . .
H75A C75 H75B 113.7 . .
C75 C76 Ru2 72.5(3) . .
C75 C76 H76A 116.3 . .
Ru2 C76 H76A 116.3 . .
C75 C76 H76B 116.3 . .
Ru2 C76 H76B 116.3 . .
H76A C76 H76B 113.3 . .
C78 C77 Ru2 72.8(3) . .
C78 C77 H77A 116.3 . .
Ru2 C77 H77A 116.3 . .
C78 C77 H77B 116.3 . .
Ru2 C77 H77B 116.3 . .
H77A C77 H77B 113.3 . .
C77 C78 Ru2 68.8(3) . .
C77 C78 H78A 116.8 . .
Ru2 C78 H78A 116.8 . .
C77 C78 H78B 116.8 . .
Ru2 C78 H78B 116.8 . .
H78A C78 H78B 113.8 . .
C82A C81A H81A 109.5 . .
C82A C81A H81B 109.5 . .
H81A C81A H81B 109.5 . .
C82A C81A H81C 109.5 . .
H81A C81A H81C 109.5 . .
H81B C81A H81C 109.5 . .
C81A C82A C83A 126.6(13) . .
C81A C82A H82A 105.7 . .
C83A C82A H82A 105.7 . .
C81A C82A H82B 105.7 . .
C83A C82A H82B 105.7 . .
H82A C82A H82B 106.1 . .
C84A C83A C82A 121.0(12) . .
C84A C83A H83A 107.1 . .
C82A C83A H83A 107.1 . .
C84A C83A H83B 107.1 . .
C82A C83A H83B 107.1 . .
H83A C83A H83B 106.8 . .
C83A C84A C85A 126.7(14) . .
C83A C84A H84A 105.6 . .
C85A C84A H84A 105.6 . .
C83A C84A H84B 105.6 . .
C85A C84A H84B 105.6 . .
H84A C84A H84B 106.1 . .
C84A C85A H85A 109.5 . .
C84A C85A H85B 109.5 . .
H85A C85A H85B 109.5 . .
C84A C85A H85C 109.5 . .
H85A C85A H85C 109.5 . .
H85B C85A H85C 109.5 . .
C82B C81B H81D 109.5 . .
C82B C81B H81E 109.5 . .
H81D C81B H81E 109.5 . .
C82B C81B H81F 109.5 . .
H81D C81B H81F 109.5 . .
H81E C81B H81F 109.5 . .
C81B C82B C83B 124.5(14) . .
C81B C82B H82C 106.2 . .
C83B C82B H82C 106.2 . .
C81B C82B H82D 106.2 . .
C83B C82B H82D 106.2 . .
H82C C82B H82D 106.4 . .
C84B C83B C82B 130.7(14) . .
C84B C83B H83C 104.6 . .
C82B C83B H83C 104.6 . .
C84B C83B H83D 104.6 . .
C82B C83B H83D 104.6 . .
H83C C83B H83D 105.7 . .
C83B C84B C85B 126.4(14) . .
C83B C84B H84C 105.7 . .
C85B C84B H84C 105.7 . .
C83B C84B H84D 105.7 . .
C85B C84B H84D 105.7 . .
H84C C84B H84D 106.2 . .
C84B C85B H85D 109.5 . .
C84B C85B H85E 109.5 . .
H85D C85B H85E 109.5 . .
C84B C85B H85F 109.5 . .
H85D C85B H85F 109.5 . .
H85E C85B H85F 109.5 . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C92 C91 H96C 115(4) . 2
H91A C91 H96C 45.9 . 2
H91B C91 H96C 134.3 . 2
H91C C91 H96C 64.8 . 2
C91 C92 C93 128.8(15) . .
C91 C92 H92A 105.1 . .
C93 C92 H92A 105.1 . .
C91 C92 H92B 105.1 . .
C93 C92 H92B 105.1 . .
H92A C92 H92B 105.9 . .
C94 C93 C92 136.0(14) . .
C94 C93 H93A 103.2 . .
C92 C93 H93A 103.2 . .
C94 C93 H93B 103.2 . .
C92 C93 H93B 103.2 . .
H93A C93 H93B 105.2 . .
C93 C94 C95 137.2(14) . .
C93 C94 H94A 102.8 . .
C95 C94 H94A 102.8 . .
C93 C94 H94B 102.8 . .
C95 C94 H94B 102.8 . .
H94A C94 H94B 105.0 . .
C96 C95 C94 129.0(14) . .
C96 C95 H95A 105.0 . .
C94 C95 H95A 105.0 . .
C96 C95 H95B 105.0 . .
C94 C95 H95B 105.0 . .
H95A C95 H95B 105.9 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C95 C96 H91B 103(2) . 2
H96A C96 H91B 127.7 . 2
H96B C96 H91B 18.8 . 2
H96C C96 H91B 96.0 . 2
C95 C96 H91C 100(3) . 2
H96A C96 H91C 51.6 . 2
H96B C96 H91C 149.5 . 2
H96C C96 H91C 65.4 . 2
H91B C96 H91C 154.0 2 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C38 2.148(5) .
Ru1 C37 2.156(5) .
Ru1 C39 2.189(5) .
Ru1 C36 2.203(5) .
Ru1 S1 2.3141(12) .
Ru1 P2 2.3356(13) .
Ru1 P1 2.3535(13) .
S1 C13 1.769(5) .
S1 C1 1.775(4) .
P1 C2 1.851(5) .
P1 C27 1.871(5) .
P1 C24 1.881(5) .
P2 C12 1.854(5) .
P2 C33 1.870(5) .
P2 C30 1.880(5) .
C1 C6 1.394(6) .
C1 C2 1.400(6) .
C2 C3 1.380(6) .
C3 C4 1.406(6) .
C3 H3 0.9500 .
C4 C5 1.392(6) .
C4 C14 1.530(6) .
C5 C6 1.405(6) .
C5 H5 0.9500 .
C6 C7 1.551(6) .
C7 C19 1.538(6) .
C7 C18 1.538(6) .
C7 C8 1.546(6) .
C8 C13 1.399(6) .
C8 C9 1.405(6) .
C9 C10 1.394(6) .
C9 H9 0.9500 .
C10 C11 1.394(6) .
C10 C20 1.543(6) .
C11 C12 1.388(6) .
C11 H11 0.9500 .
C12 C13 1.388(6) .
C14 C15 1.537(7) .
C14 C17 1.537(7) .
C14 C16 1.538(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.530(7) .
C20 C21 1.533(6) .
C20 C23 1.533(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.525(7) .
C24 C26 1.542(7) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.530(7) .
C27 C28 1.545(7) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C32 1.528(8) .
C30 C31 1.535(7) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C35 1.527(8) .
C33 C34 1.537(7) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.435(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.422(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
Ru2 C77 2.134(5) .
Ru2 C76 2.162(5) .
Ru2 C78 2.187(5) .
Ru2 C75 2.202(5) .
Ru2 S2 2.3181(12) .
Ru2 P4 2.3450(13) .
Ru2 P3 2.3541(13) .
S2 C40 1.771(5) .
S2 C52 1.774(5) .
P3 C41 1.856(5) .
P3 C66 1.862(5) .
P3 C63 1.870(5) .
P4 C51 1.853(5) .
P4 C72 1.862(5) .
P4 C69 1.874(5) .
C40 C45 1.392(6) .
C40 C41 1.403(6) .
C41 C42 1.378(6) .
C42 C43 1.393(7) .
C42 H42 0.9500 .
C43 C44 1.411(6) .
C43 C53 1.536(7) .
C44 C45 1.396(6) .
C44 H44 0.9500 .
C45 C46 1.551(6) .
C46 C57 1.534(6) .
C46 C47 1.545(7) .
C46 C58 1.547(7) .
C47 C52 1.392(6) .
C47 C48 1.402(6) .
C48 C49 1.392(7) .
C48 H48 0.9500 .
C49 C50 1.399(7) .
C49 C59 1.537(7) .
C50 C51 1.399(6) .
C50 H50 0.9500 .
C51 C52 1.394(6) .
C53 C56 1.534(7) .
C53 C54 1.539(7) .
C53 C55 1.544(7) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C61 1.516(8) .
C59 C60 1.528(8) .
C59 C62 1.533(8) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C65 1.513(7) .
C63 C64 1.534(7) .
C63 H63 1.0000 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C68 1.537(7) .
C66 C67 1.539(7) .
C66 H66 1.0000 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C71 1.530(7) .
C69 C70 1.534(7) .
C69 H69 1.0000 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C74 1.524(7) .
C72 C73 1.535(7) .
C72 H72 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.421(8) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.424(7) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C81A C82A 1.334(12) .
C81A H81A 0.9800 .
C81A H81B 0.9800 .
C81A H81C 0.9800 .
C82A C83A 1.495(10) .
C82A H82A 0.9900 .
C82A H82B 0.9900 .
C83A C84A 1.295(13) .
C83A H83A 0.9900 .
C83A H83B 0.9900 .
C84A C85A 1.470(10) .
C84A H84A 0.9900 .
C84A H84B 0.9900 .
C85A H85A 0.9800 .
C85A H85B 0.9800 .
C85A H85C 0.9800 .
C81B C82B 1.352(12) .
C81B H81D 0.9800 .
C81B H81E 0.9800 .
C81B H81F 0.9800 .
C82B C83B 1.495(10) .
C82B H82C 0.9900 .
C82B H82D 0.9900 .
C83B C84B 1.287(13) .
C83B H83C 0.9900 .
C83B H83D 0.9900 .
C84B C85B 1.500(10) .
C84B H84C 0.9900 .
C84B H84D 0.9900 .
C85B H85D 0.9800 .
C85B H85E 0.9800 .
C85B H85F 0.9800 .
C91 C92 1.356(12) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C91 H96C 0.64(4) 2
C92 C93 1.485(10) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.283(13) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.484(10) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.367(12) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C13 S1 C1 C6 -37.1(4)
Ru1 S1 C1 C6 -147.0(3)
C13 S1 C1 C2 142.0(3)
Ru1 S1 C1 C2 32.1(4)
C6 C1 C2 C3 -2.6(7)
S1 C1 C2 C3 178.3(3)
C6 C1 C2 P1 173.9(3)
S1 C1 C2 P1 -5.2(5)
C27 P1 C2 C3 20.0(5)
C24 P1 C2 C3 -84.2(4)
Ru1 P1 C2 C3 152.9(4)
C27 P1 C2 C1 -156.3(3)
C24 P1 C2 C1 99.5(4)
Ru1 P1 C2 C1 -23.3(4)
C1 C2 C3 C4 1.9(7)
P1 C2 C3 C4 -174.3(3)
C2 C3 C4 C5 0.0(7)
C2 C3 C4 C14 177.6(4)
C3 C4 C5 C6 -1.4(7)
C14 C4 C5 C6 -178.9(4)
C2 C1 C6 C5 1.2(6)
S1 C1 C6 C5 -179.7(3)
C2 C1 C6 C7 -179.8(4)
S1 C1 C6 C7 -0.7(6)
C4 C5 C6 C1 0.8(6)
C4 C5 C6 C7 -178.2(4)
C1 C6 C7 C19 -75.3(5)
C5 C6 C7 C19 103.6(5)
C1 C6 C7 C18 167.0(4)
C5 C6 C7 C18 -14.0(6)
C1 C6 C7 C8 44.0(5)
C5 C6 C7 C8 -137.1(4)
C19 C7 C8 C13 75.5(5)
C18 C7 C8 C13 -166.6(4)
C6 C7 C8 C13 -43.4(5)
C19 C7 C8 C9 -102.1(5)
C18 C7 C8 C9 15.9(6)
C6 C7 C8 C9 139.1(4)
C13 C8 C9 C10 -1.6(6)
C7 C8 C9 C10 176.1(4)
C8 C9 C10 C11 2.8(7)
C8 C9 C10 C20 -179.1(4)
C9 C10 C11 C12 -0.3(7)
C20 C10 C11 C12 -178.5(4)
C10 C11 C12 C13 -3.3(7)
C10 C11 C12 P2 173.3(3)
C33 P2 C12 C13 152.5(4)
C30 P2 C12 C13 -102.5(4)
Ru1 P2 C12 C13 19.7(4)
C33 P2 C12 C11 -24.1(5)
C30 P2 C12 C11 80.8(4)
Ru1 P2 C12 C11 -156.9(4)
C11 C12 C13 C8 4.7(7)
P2 C12 C13 C8 -172.2(3)
C11 C12 C13 S1 -175.0(3)
P2 C12 C13 S1 8.2(5)
C9 C8 C13 C12 -2.3(6)
C7 C8 C13 C12 -180.0(4)
C9 C8 C13 S1 177.3(3)
C7 C8 C13 S1 -0.4(6)
C1 S1 C13 C12 -142.7(3)
Ru1 S1 C13 C12 -32.7(4)
C1 S1 C13 C8 37.7(4)
Ru1 S1 C13 C8 147.7(3)
C5 C4 C14 C15 -122.9(5)
C3 C4 C14 C15 59.6(5)
C5 C4 C14 C17 -2.8(6)
C3 C4 C14 C17 179.7(4)
C5 C4 C14 C16 117.4(5)
C3 C4 C14 C16 -60.1(5)
C9 C10 C20 C22 -114.9(5)
C11 C10 C20 C22 63.1(5)
C9 C10 C20 C21 5.2(6)
C11 C10 C20 C21 -176.8(4)
C9 C10 C20 C23 125.8(5)
C11 C10 C20 C23 -56.2(6)
C2 P1 C24 C25 67.6(4)
C27 P1 C24 C25 -39.2(4)
Ru1 P1 C24 C25 179.9(3)
C2 P1 C24 C26 -57.2(4)
C27 P1 C24 C26 -164.0(3)
Ru1 P1 C24 C26 55.1(4)
C2 P1 C27 C29 57.0(4)
C24 P1 C27 C29 161.4(4)
Ru1 P1 C27 C29 -61.8(4)
C2 P1 C27 C28 -178.7(3)
C24 P1 C27 C28 -74.3(4)
Ru1 P1 C27 C28 62.5(4)
C12 P2 C30 C32 55.1(4)
C33 P2 C30 C32 160.5(4)
Ru1 P2 C30 C32 -57.9(4)
C12 P2 C30 C31 -71.0(5)
C33 P2 C30 C31 34.4(5)
Ru1 P2 C30 C31 176.0(4)
C12 P2 C33 C35 -57.2(4)
C30 P2 C33 C35 -162.0(4)
Ru1 P2 C33 C35 61.2(5)
C12 P2 C33 C34 177.7(4)
C30 P2 C33 C34 72.9(4)
Ru1 P2 C33 C34 -63.9(4)
C52 S2 C40 C45 -37.1(4)
Ru2 S2 C40 C45 -147.6(4)
C52 S2 C40 C41 144.0(4)
Ru2 S2 C40 C41 33.5(4)
C45 C40 C41 C42 -1.4(7)
S2 C40 C41 C42 177.5(4)
C45 C40 C41 P3 174.9(4)
S2 C40 C41 P3 -6.2(5)
C66 P3 C41 C42 19.3(5)
C63 P3 C41 C42 -84.9(5)
Ru2 P3 C41 C42 152.9(4)
C66 P3 C41 C40 -156.6(4)
C63 P3 C41 C40 99.1(4)
Ru2 P3 C41 C40 -23.1(4)
C40 C41 C42 C43 2.0(7)
P3 C41 C42 C43 -174.0(4)
C41 C42 C43 C44 0.0(7)
C41 C42 C43 C53 177.9(4)
C42 C43 C44 C45 -2.6(7)
C53 C43 C44 C45 179.5(4)
C41 C40 C45 C44 -1.1(7)
S2 C40 C45 C44 -180.0(3)
C41 C40 C45 C46 178.0(4)
S2 C40 C45 C46 -0.8(6)
C43 C44 C45 C40 3.2(7)
C43 C44 C45 C46 -175.9(4)
C40 C45 C46 C57 168.6(4)
C44 C45 C46 C57 -12.3(6)
C40 C45 C46 C47 44.7(6)
C44 C45 C46 C47 -136.2(5)
C40 C45 C46 C58 -74.2(5)
C44 C45 C46 C58 104.9(5)
C57 C46 C47 C52 -168.1(4)
C58 C46 C47 C52 74.5(5)
C45 C46 C47 C52 -44.5(6)
C57 C46 C47 C48 15.0(6)
C58 C46 C47 C48 -102.4(5)
C45 C46 C47 C48 138.6(4)
C52 C47 C48 C49 -1.4(7)
C46 C47 C48 C49 175.6(4)
C47 C48 C49 C50 3.2(7)
C47 C48 C49 C59 -178.0(4)
C48 C49 C50 C51 -1.2(7)
C59 C49 C50 C51 -180.0(4)
C49 C50 C51 C52 -2.5(7)
C49 C50 C51 P4 174.6(4)
C72 P4 C51 C52 153.7(4)
C69 P4 C51 C52 -101.6(4)
Ru2 P4 C51 C52 20.9(4)
C72 P4 C51 C50 -23.4(5)
C69 P4 C51 C50 81.3(4)
Ru2 P4 C51 C50 -156.2(4)
C48 C47 C52 C51 -2.6(7)
C46 C47 C52 C51 -179.7(4)
C48 C47 C52 S2 177.3(3)
C46 C47 C52 S2 0.2(6)
C50 C51 C52 C47 4.5(7)
P4 C51 C52 C47 -172.9(4)
C50 C51 C52 S2 -175.5(3)
P4 C51 C52 S2 7.2(5)
C40 S2 C52 C47 37.3(4)
Ru2 S2 C52 C47 147.5(3)
C40 S2 C52 C51 -142.8(4)
Ru2 S2 C52 C51 -32.6(4)
C42 C43 C53 C56 178.9(4)
C44 C43 C53 C56 -3.3(7)
C42 C43 C53 C54 -59.2(6)
C44 C43 C53 C54 118.7(5)
C42 C43 C53 C55 58.8(6)
C44 C43 C53 C55 -123.4(5)
C48 C49 C59 C61 132.8(5)
C50 C49 C59 C61 -48.5(7)
C48 C49 C59 C60 -107.5(6)
C50 C49 C59 C60 71.3(6)
C48 C49 C59 C62 13.6(7)
C50 C49 C59 C62 -167.6(5)
C41 P3 C63 C65 -57.4(4)
C66 P3 C63 C65 -163.5(4)
Ru2 P3 C63 C65 54.3(4)
C41 P3 C63 C64 68.3(4)
C66 P3 C63 C64 -37.7(4)
Ru2 P3 C63 C64 -179.9(3)
C41 P3 C66 C68 59.4(4)
C63 P3 C66 C68 163.2(4)
Ru2 P3 C66 C68 -59.3(4)
C41 P3 C66 C67 -176.3(4)
C63 P3 C66 C67 -72.5(4)
Ru2 P3 C66 C67 65.0(4)
C51 P4 C69 C71 58.5(4)
C72 P4 C69 C71 163.8(3)
Ru2 P4 C69 C71 -54.8(4)
C51 P4 C69 C70 -66.3(4)
C72 P4 C69 C70 39.0(4)
Ru2 P4 C69 C70 -179.6(3)
C51 P4 C72 C74 -57.4(4)
C69 P4 C72 C74 -162.4(4)
Ru2 P4 C72 C74 61.0(5)
C51 P4 C72 C73 176.1(4)
C69 P4 C72 C73 71.2(4)
Ru2 P4 C72 C73 -65.4(4)
C81A C82A C83A C84A 124(2)
C82A C83A C84A C85A 168.8(19)
C81B C82B C83B C84B 161(2)
C82B C83B C84B C85B 127(2)
C91 C92 C93 C94 -176(3)
C92 C93 C94 C95 -53(4)
C93 C94 C95 C96 -172(2)
