# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Cl2
_database_code_depnum_ccdc_archive 'CCDC 2427581'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_1Cl2                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: High angle data is badly contaminated with scattering from
other domains and the fraction corresponding to the main domain seems
unobservable.
;
_vrf_PLAT213_1Cl2                
;
PROBLEM: Atom C18             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: ADPs are affected by inclusion of scattering from other domains which
could not be modeled.
;
_vrf_PLAT934_1Cl2                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: The most outlying reflections are probably affected by unmodelled
twinning and not due to measurement errors, so they have been left in.
;
# end Validation Reply Form
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H44 Cl2 P2 Ru S2'
_chemical_formula_sum            'C39 H44 Cl2 P2 Ru S2'
_chemical_formula_weight         810.77
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.852(4)
_cell_length_b                   14.8412(15)
_cell_length_c                   18.3680(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.004(3)
_cell_angle_gamma                90
_cell_volume                     10591.2(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            95136
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.215
_diffrn_reflns_theta_max         22.215
_diffrn_reflns_theta_min         1.840
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5803
_reflns_number_total             6667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+121.1392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.34255(2) 0.47185(4) 0.64033(3) 0.0238(2) Uani 1 1 d . . . . .
Cl1 Cl 0.33981(4) 0.43183(13) 0.50797(8) 0.0306(4) Uani 1 1 d . . . . .
Cl2 Cl 0.36163(5) 0.32242(13) 0.68066(10) 0.0429(5) Uani 1 1 d . . . . .
S1 S 0.28138(5) 0.43765(17) 0.64198(10) 0.0464(6) Uani 1 1 d . . . . .
S2 S 0.33677(4) 0.62600(13) 0.61529(9) 0.0310(5) Uani 1 1 d . . . . .
P1 P 0.33537(4) 0.50881(13) 0.75604(9) 0.0252(4) Uani 1 1 d . . . . .
P2 P 0.40238(4) 0.49718(12) 0.62782(9) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.28990(17) 0.4994(5) 0.7833(4) 0.0306(17) Uani 1 1 d . U . . .
C2 C 0.26645(19) 0.4728(6) 0.7300(4) 0.043(2) Uani 1 1 d . U . . .
C3 C 0.2306(2) 0.4769(7) 0.7454(4) 0.051(2) Uani 1 1 d . U . . .
H3 H 0.214278 0.464773 0.708141 0.061 Uiso 1 1 calc R . . . .
C4 C 0.2196(2) 0.4988(6) 0.8150(5) 0.050(2) Uani 1 1 d . U . . .
H4 H 0.195764 0.498565 0.826137 0.060 Uiso 1 1 calc R . . . .
C5 C 0.2433(2) 0.5209(6) 0.8680(4) 0.044(2) Uani 1 1 d . U . . .
H5 H 0.235656 0.535086 0.915796 0.053 Uiso 1 1 calc R . . . .
C6 C 0.27805(19) 0.5226(5) 0.8521(4) 0.0392(18) Uani 1 1 d . U . . .
H6 H 0.294040 0.539733 0.888666 0.047 Uiso 1 1 calc R . . . .
C7 C 0.34214(17) 0.6300(5) 0.7657(4) 0.0310(16) Uani 1 1 d . U . . .
C8 C 0.34322(16) 0.6802(5) 0.7018(4) 0.0281(15) Uani 1 1 d . U . . .
C9 C 0.3521(2) 0.7710(6) 0.7042(5) 0.0460(19) Uani 1 1 d . U . . .
H9 H 0.352597 0.805582 0.660706 0.055 Uiso 1 1 calc R . . . .
C10 C 0.3603(2) 0.8112(6) 0.7708(5) 0.054(2) Uani 1 1 d . U . . .
H10 H 0.366989 0.872671 0.772323 0.065 Uiso 1 1 calc R . . . .
C11 C 0.3586(2) 0.7622(6) 0.8341(5) 0.048(2) Uani 1 1 d . U . . .
H11 H 0.363423 0.789941 0.879513 0.057 Uiso 1 1 calc R . . . .
C12 C 0.34994(18) 0.6734(5) 0.8311(4) 0.0351(17) Uani 1 1 d . U . . .
H12 H 0.349192 0.639701 0.875036 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2678(3) 0.3149(8) 0.6411(5) 0.075(3) Uani 1 1 d . U . . .
C14 C 0.2877(3) 0.2722(8) 0.5776(6) 0.081(4) Uani 1 1 d . U . . .
H14A H 0.283257 0.306506 0.532940 0.122 Uiso 1 1 calc GR . . . .
H14B H 0.280079 0.209803 0.570895 0.122 Uiso 1 1 calc GR . . . .
H14C H 0.312382 0.273131 0.588338 0.122 Uiso 1 1 calc GR . . . .
C15 C 0.2289(3) 0.3115(11) 0.6254(7) 0.127(6) Uani 1 1 d . U . . .
H15A H 0.216154 0.329361 0.669083 0.191 Uiso 1 1 calc GR . . . .
H15B H 0.222356 0.250063 0.611519 0.191 Uiso 1 1 calc GR . . . .
H15C H 0.223404 0.352919 0.585457 0.191 Uiso 1 1 calc GR . . . .
C16 C 0.2759(3) 0.2694(8) 0.7132(6) 0.093(4) Uani 1 1 d . U . . .
H16A H 0.300626 0.273713 0.723060 0.140 Uiso 1 1 calc GR . . . .
H16B H 0.269163 0.205785 0.710831 0.140 Uiso 1 1 calc GR . . . .
H16C H 0.263081 0.299231 0.752358 0.140 Uiso 1 1 calc GR . . . .
C17 C 0.35665(18) 0.4536(5) 0.8314(4) 0.0342(18) Uani 1 1 d . U . . .
H17A H 0.350583 0.389542 0.831642 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.349259 0.481380 0.877214 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.381626 0.460089 0.826152 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.2972(2) 0.6801(6) 0.5774(4) 0.049(2) Uani 1 1 d . U . . .
C19 C 0.2891(2) 0.6239(7) 0.5091(4) 0.060(3) Uani 1 1 d . U . . .
H19A H 0.309335 0.622682 0.477268 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.269675 0.650906 0.483036 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.283178 0.562258 0.523592 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.3059(3) 0.7759(7) 0.5558(5) 0.068(3) Uani 1 1 d . U . . .
H20A H 0.305787 0.814354 0.599138 0.101 Uiso 1 1 calc GR . . . .
H20B H 0.288811 0.797945 0.520867 0.101 Uiso 1 1 calc GR . . . .
H20C H 0.328799 0.777238 0.533396 0.101 Uiso 1 1 calc GR . . . .
C21 C 0.2674(2) 0.6792(8) 0.6309(5) 0.063(3) Uani 1 1 d . U . . .
H21A H 0.260794 0.616722 0.641151 0.095 Uiso 1 1 calc GR . . . .
H21B H 0.247751 0.711346 0.609775 0.095 Uiso 1 1 calc GR . . . .
H21C H 0.274412 0.708806 0.676160 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.41539(16) 0.5985(5) 0.5775(4) 0.0269(15) Uani 1 1 d . U . . .
C23 C 0.4364(2) 0.6664(5) 0.6041(4) 0.0388(18) Uani 1 1 d . U . . .
H23 H 0.446044 0.660807 0.651349 0.047 Uiso 1 1 calc R . . . .
C24 C 0.4437(2) 0.7439(6) 0.5619(5) 0.051(2) Uani 1 1 d . U . . .
H24 H 0.457560 0.790862 0.581194 0.061 Uiso 1 1 calc R . . . .
C25 C 0.4303(2) 0.7504(6) 0.4926(5) 0.053(2) Uani 1 1 d . U . . .
H25 H 0.434657 0.802607 0.464152 0.063 Uiso 1 1 calc R . . . .
C26 C 0.4109(2) 0.6818(6) 0.4648(5) 0.052(2) Uani 1 1 d . U . . .
H26 H 0.402637 0.686002 0.416293 0.062 Uiso 1 1 calc R . . . .
C27 C 0.40315(18) 0.6068(5) 0.5055(4) 0.0335(17) Uani 1 1 d . U . . .
H27 H 0.389440 0.560210 0.485016 0.040 Uiso 1 1 calc R . . . .
C28 C 0.42815(16) 0.4140(5) 0.5767(3) 0.0248(15) Uani 1 1 d . U . . .
C29 C 0.46349(17) 0.4306(5) 0.5671(4) 0.0291(16) Uani 1 1 d . U . . .
H29 H 0.473515 0.483010 0.587882 0.035 Uiso 1 1 calc R . . . .
C30 C 0.48345(18) 0.3728(5) 0.5285(4) 0.0362(17) Uani 1 1 d . U . . .
H30 H 0.507240 0.385749 0.522744 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4702(2) 0.2962(6) 0.4975(4) 0.0439(19) Uani 1 1 d . U . . .
H31 H 0.484575 0.256137 0.470961 0.053 Uiso 1 1 calc R . . . .
C32 C 0.4359(2) 0.2786(6) 0.5056(4) 0.046(2) Uani 1 1 d . U . . .
H32 H 0.426394 0.225882 0.484223 0.055 Uiso 1 1 calc R . . . .
C33 C 0.4147(2) 0.3364(5) 0.5445(4) 0.0363(17) Uani 1 1 d . U . . .
H33 H 0.390930 0.323022 0.549282 0.044 Uiso 1 1 calc R . . . .
C34 C 0.42553(17) 0.5038(5) 0.7145(4) 0.0308(16) Uani 1 1 d . U . . .
C35 C 0.44385(19) 0.4305(6) 0.7421(4) 0.0417(19) Uani 1 1 d . U . . .
H35 H 0.446311 0.377840 0.713093 0.050 Uiso 1 1 calc R . . . .
C36 C 0.4584(2) 0.4328(7) 0.8102(4) 0.058(3) Uani 1 1 d . U . . .
H36 H 0.471062 0.382347 0.827559 0.069 Uiso 1 1 calc R . . . .
C37 C 0.4548(2) 0.5083(7) 0.8537(5) 0.058(2) Uani 1 1 d . U . . .
H37 H 0.464123 0.508969 0.901515 0.069 Uiso 1 1 calc R . . . .
C38 C 0.43725(19) 0.5835(7) 0.8271(4) 0.047(2) Uani 1 1 d . U . . .
H38 H 0.435548 0.636375 0.856059 0.056 Uiso 1 1 calc R . . . .
C39 C 0.42218(17) 0.5815(6) 0.7578(4) 0.0350(17) Uani 1 1 d . U . . .
H39 H 0.409787 0.632246 0.740223 0.042 Uiso 1 1 calc R . . . .


_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 Cl1 2.5049(17) . ?
Ru1 Cl2 2.453(2) . ?
Ru1 S1 2.4304(19) . ?
Ru1 S2 2.344(2) . ?
Ru1 P1 2.2127(18) . ?
Ru1 P2 2.3659(18) . ?
S1 C2 1.795(8) . ?
S1 C13 1.897(10) . ?
S2 C8 1.798(7) . ?
S2 C18 1.870(7) . ?
P1 C1 1.841(7) . ?
P1 C7 1.827(8) . ?
P1 C17 1.808(7) . ?
P2 C22 1.836(7) . ?
P2 C28 1.846(7) . ?
P2 C34 1.830(7) . ?
C1 C2 1.394(10) . ?
C1 C6 1.388(10) . ?
C2 C3 1.422(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(10) . ?
C7 C12 1.395(10) . ?
C8 C9 1.392(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.535(13) . ?
C13 C15 1.540(15) . ?
C13 C16 1.520(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 C19 1.538(12) . ?
C18 C20 1.514(14) . ?
C18 C21 1.518(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.385(10) . ?
C22 C27 1.410(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.415(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(9) . ?
C28 C33 1.396(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.356(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(11) . ?
C34 C39 1.408(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(10) . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 95.25(7) . . ?
S1 Ru1 Cl1 85.48(6) . . ?
S1 Ru1 Cl2 95.91(8) . . ?
S2 Ru1 Cl1 92.12(6) . . ?
S2 Ru1 Cl2 166.05(7) . . ?
S2 Ru1 S1 96.47(8) . . ?
S2 Ru1 P2 85.41(6) . . ?
P1 Ru1 Cl1 170.30(6) . . ?
P1 Ru1 Cl2 88.40(7) . . ?
P1 Ru1 S1 85.21(7) . . ?
P1 Ru1 S2 86.25(7) . . ?
P1 Ru1 P2 100.24(6) . . ?
P2 Ru1 Cl1 89.14(6) . . ?
P2 Ru1 Cl2 82.88(7) . . ?
P2 Ru1 S1 174.36(7) . . ?
C2 S1 Ru1 105.5(3) . . ?
C2 S1 C13 101.4(4) . . ?
C13 S1 Ru1 118.2(4) . . ?
C8 S2 Ru1 104.5(3) . . ?
C8 S2 C18 104.6(3) . . ?
C18 S2 Ru1 124.8(3) . . ?
C1 P1 Ru1 111.3(2) . . ?
C7 P1 Ru1 108.6(2) . . ?
C7 P1 C1 100.7(3) . . ?
C17 P1 Ru1 124.4(3) . . ?
C17 P1 C1 101.3(3) . . ?
C17 P1 C7 107.8(3) . . ?
C22 P2 Ru1 116.7(2) . . ?
C22 P2 C28 98.2(3) . . ?
C28 P2 Ru1 118.4(2) . . ?
C34 P2 Ru1 114.0(2) . . ?
C34 P2 C22 105.0(3) . . ?
C34 P2 C28 102.2(3) . . ?
C2 C1 P1 117.2(5) . . ?
C6 C1 P1 123.2(6) . . ?
C6 C1 C2 119.5(7) . . ?
C1 C2 S1 120.2(6) . . ?
C1 C2 C3 119.2(7) . . ?
C3 C2 S1 120.5(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(8) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 116.7(5) . . ?
C8 C7 C12 118.3(7) . . ?
C12 C7 P1 124.7(6) . . ?
C7 C8 S2 120.2(6) . . ?
C7 C8 C9 119.9(7) . . ?
C9 C8 S2 119.7(6) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(8) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(8) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.3(8) . . ?
C11 C12 H12 118.8 . . ?
C14 C13 S1 105.2(6) . . ?
C14 C13 C15 109.7(8) . . ?
C15 C13 S1 107.8(9) . . ?
C16 C13 S1 111.2(6) . . ?
C16 C13 C14 112.1(11) . . ?
C16 C13 C15 110.6(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S2 103.8(5) . . ?
C20 C18 S2 108.4(6) . . ?
C20 C18 C19 110.0(7) . . ?
C20 C18 C21 110.5(8) . . ?
C21 C18 S2 112.5(5) . . ?
C21 C18 C19 111.5(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P2 125.5(5) . . ?
C23 C22 C27 117.8(7) . . ?
C27 C22 P2 116.8(5) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(7) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(8) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(8) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(8) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(7) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P2 118.4(5) . . ?
C33 C28 P2 124.4(5) . . ?
C33 C28 C29 117.1(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(7) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(8) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(8) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(7) . . ?
C32 C33 H33 119.8 . . ?
C35 C34 P2 121.6(6) . . ?
C35 C34 C39 118.7(7) . . ?
C39 C34 P2 119.4(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(8) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(7) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(8) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.5(7) . . ?
C38 C39 H39 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2427583'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H40 O P2 Ru S4, 1.75(C5 H12)'
_chemical_formula_sum            'C43.75 H61 O P2 Ru S4'
_chemical_formula_weight         894.17
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   17.6021(9)
_cell_length_b                   12.8281(7)
_cell_length_c                   17.2940(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3905.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            125350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.591
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9927
_reflns_number_total             10953
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         10953
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.074
_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)+(0.0318P)²+5.4453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(3)
 0.05(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.71172(2) 0.21431(2) 0.50905(2) 0.01755(7) Uani 1 1 d . . . . .
S1 S 0.61465(8) 0.02615(10) 0.67862(7) 0.0326(3) Uani 1 1 d . . . . .
S2 S 0.79642(6) 0.17277(9) 0.40544(6) 0.0208(2) Uani 1 1 d . . . . .
S3 S 0.62776(6) 0.24745(10) 0.39816(7) 0.0245(2) Uani 1 1 d . . . . .
S4 S 0.61215(7) 0.25898(11) 0.59743(7) 0.0296(3) Uani 1 1 d . . . . .
P1 P 0.67281(5) 0.03810(8) 0.50080(7) 0.0202(2) Uani 1 1 d . . . . .
P2 P 0.73003(6) 0.39133(8) 0.49801(7) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.8144(2) 0.2011(3) 0.6472(2) 0.0407(9) Uani 1 1 d . . . . .
C1 C 0.7035(3) -0.0666(4) 0.5670(3) 0.0240(9) Uani 1 1 d . . . . .
C2 C 0.6767(3) -0.0720(4) 0.6446(3) 0.0284(10) Uani 1 1 d . . . . .
C3 C 0.7046(3) -0.1498(5) 0.6930(3) 0.0365(13) Uani 1 1 d . . . . .
H3 H 0.687918 -0.152607 0.745215 0.044 Uiso 1 1 calc R . . . .
C4 C 0.7559(3) -0.2229(4) 0.6666(3) 0.0384(12) Uani 1 1 d . . . . .
H4 H 0.772909 -0.276973 0.699976 0.046 Uiso 1 1 calc R . . . .
C5 C 0.7823(3) -0.2175(4) 0.5924(4) 0.0369(12) Uani 1 1 d . . . . .
H5 H 0.818419 -0.267024 0.574554 0.044 Uiso 1 1 calc R . . . .
C6 C 0.7567(3) -0.1402(4) 0.5432(3) 0.0311(10) Uani 1 1 d . . . . .
H6 H 0.775836 -0.137165 0.491844 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7094(2) -0.0075(3) 0.4074(2) 0.0206(8) Uani 1 1 d . . . . .
C8 C 0.7608(2) 0.0541(4) 0.3657(2) 0.0224(8) Uani 1 1 d . . . . .
C9 C 0.7823(3) 0.0246(4) 0.2910(3) 0.0276(10) Uani 1 1 d . . . . .
H9 H 0.815285 0.068232 0.261911 0.033 Uiso 1 1 calc R . . . .
C10 C 0.7560(3) -0.0672(4) 0.2590(3) 0.0356(12) Uani 1 1 d . . . . .
H10 H 0.771837 -0.087483 0.208710 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7062(3) -0.1301(4) 0.3009(3) 0.0328(12) Uani 1 1 d . . . . .
H11 H 0.688563 -0.193860 0.279516 0.039 Uiso 1 1 calc R . . . .
C12 C 0.6825(3) -0.0992(4) 0.3736(3) 0.0300(11) Uani 1 1 d . . . . .
H12 H 0.647280 -0.141242 0.401148 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5704(3) 0.0210(4) 0.4877(3) 0.0309(10) Uani 1 1 d . . . . .
H13A H 0.543249 0.055907 0.529810 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.558132 -0.053524 0.488040 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.555003 0.051422 0.438110 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.5288(4) -0.0412(5) 0.7161(4) 0.0493(15) Uani 1 1 d . . . . .
C15 C 0.4692(5) 0.0431(7) 0.7164(7) 0.083(3) Uani 1 1 d . . . . .
H15A H 0.487728 0.102974 0.746169 0.124 Uiso 1 1 calc GR . . . .
H15B H 0.422595 0.016310 0.740190 0.124 Uiso 1 1 calc GR . . . .
H15C H 0.458595 0.064812 0.663208 0.124 Uiso 1 1 calc GR . . . .
C16 C 0.5413(6) -0.0764(9) 0.8001(5) 0.102(4) Uani 1 1 d . . . . .
H16A H 0.587701 -0.118346 0.803296 0.153 Uiso 1 1 calc GR . . . .
H16B H 0.497805 -0.118257 0.817127 0.153 Uiso 1 1 calc GR . . . .
H16C H 0.546264 -0.015031 0.833485 0.153 Uiso 1 1 calc GR . . . .
C17 C 0.5041(5) -0.1297(7) 0.6643(6) 0.099(4) Uani 1 1 d . . . . .
H17A H 0.497732 -0.103920 0.611353 0.148 Uiso 1 1 calc GR . . . .
H17B H 0.455824 -0.158102 0.682966 0.148 Uiso 1 1 calc GR . . . .
H17C H 0.542883 -0.184590 0.664930 0.148 Uiso 1 1 calc GR . . . .
C18 C 0.8958(2) 0.1344(4) 0.4353(3) 0.0309(11) Uani 1 1 d . . . . .
C19 C 0.8963(3) 0.0418(4) 0.4889(3) 0.0366(13) Uani 1 1 d . . . . .
H19A H 0.862978 0.055613 0.533081 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.948207 0.029467 0.507355 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.878184 -0.019941 0.461090 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.9418(3) 0.1132(5) 0.3618(4) 0.0432(14) Uani 1 1 d . . . . .
H20A H 0.918945 0.054961 0.333489 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.994182 0.095584 0.375809 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.941651 0.175616 0.329116 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.9270(3) 0.2321(4) 0.4744(3) 0.0352(12) Uani 1 1 d . . . . .
H21A H 0.923136 0.291309 0.438784 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.980338 0.220997 0.488314 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.897469 0.246838 0.521200 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.7100(3) 0.4315(4) 0.3998(3) 0.0260(9) Uani 1 1 d . . . . .
C23 C 0.6582(3) 0.3673(4) 0.3602(3) 0.0241(9) Uani 1 1 d . . . . .
C24 C 0.6301(3) 0.4015(4) 0.2889(3) 0.0312(11) Uani 1 1 d . . . . .
H24 H 0.594199 0.360022 0.261753 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6541(3) 0.4955(5) 0.2575(3) 0.0417(13) Uani 1 1 d . . . . .
H25 H 0.634050 0.518058 0.209266 0.050 Uiso 1 1 calc R . . . .
C26 C 0.7066(3) 0.5565(4) 0.2954(3) 0.0414(13) Uani 1 1 d . . . . .
H26 H 0.724026 0.619481 0.272558 0.050 Uiso 1 1 calc R . . . .
C27 C 0.7345(3) 0.5255(4) 0.3680(3) 0.0373(12) Uani 1 1 d . . . . .
H27 H 0.769639 0.568100 0.395145 0.045 Uiso 1 1 calc R . . . .
C28 C 0.6581(3) 0.4569(4) 0.5538(3) 0.0290(10) Uani 1 1 d . . . . .
C29 C 0.6066(3) 0.3951(4) 0.5951(3) 0.0284(10) Uani 1 1 d . . . . .
C30 C 0.5493(3) 0.4465(5) 0.6379(3) 0.0398(13) Uani 1 1 d . . . . .
H30 H 0.513643 0.406649 0.666668 0.048 Uiso 1 1 calc R . . . .
C31 C 0.5448(4) 0.5543(5) 0.6384(4) 0.0498(16) Uani 1 1 d . . . . .
H31 H 0.505938 0.587352 0.667566 0.060 Uiso 1 1 calc R . . . .
C32 C 0.5945(4) 0.6131(5) 0.5982(4) 0.0530(16) Uani 1 1 d . . . . .
H32 H 0.590424 0.686957 0.598890 0.064 Uiso 1 1 calc R . . . .
C33 C 0.6515(4) 0.5655(5) 0.5558(4) 0.0436(14) Uani 1 1 d . . . . .
H33 H 0.686586 0.607120 0.527773 0.052 Uiso 1 1 calc R . . . .
C34 C 0.8176(3) 0.4579(4) 0.5243(3) 0.0372(13) Uani 1 1 d . . . . .
H34A H 0.831746 0.439222 0.577355 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.810051 0.533478 0.520899 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.858303 0.436964 0.488870 0.056 Uiso 1 1 calc GR . . . .
C35 C 0.7758(3) 0.2013(4) 0.5939(3) 0.0242(10) Uani 1 1 d . . . . .


_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 S2 2.3911(11) . ?
Ru1 S3 2.4581(11) . ?
Ru1 S4 2.3950(12) . ?
Ru1 P1 2.3662(10) . ?
Ru1 P2 2.3015(12) . ?
Ru1 C35 1.859(5) . ?
S1 C2 1.768(6) . ?
S1 C14 1.857(6) . ?
S2 C8 1.784(5) . ?
S2 C18 1.890(5) . ?
S3 C23 1.756(5) . ?
S4 C29 1.750(5) . ?
P1 C1 1.845(5) . ?
P1 C7 1.835(4) . ?
P1 C13 1.830(5) . ?
P2 C22 1.810(5) . ?
P2 C28 1.801(5) . ?
P2 C34 1.821(5) . ?
O1 C35 1.144(6) . ?
C1 C2 1.424(7) . ?
C1 C6 1.392(7) . ?
C2 C3 1.391(8) . ?
C3 C4 1.381(9) . ?
C4 C5 1.367(9) . ?
C5 C6 1.383(7) . ?
C7 C8 1.400(6) . ?
C7 C12 1.397(7) . ?
C8 C9 1.399(6) . ?
C9 C10 1.381(7) . ?
C10 C11 1.394(8) . ?
C11 C12 1.383(7) . ?
C14 C15 1.506(11) . ?
C14 C16 1.537(11) . ?
C14 C17 1.510(10) . ?
C18 C19 1.506(7) . ?
C18 C20 1.531(7) . ?
C18 C21 1.527(7) . ?
C22 C23 1.406(7) . ?
C22 C27 1.393(7) . ?
C23 C24 1.399(6) . ?
C24 C25 1.389(8) . ?
C25 C26 1.378(9) . ?
C26 C27 1.405(8) . ?
C28 C29 1.400(7) . ?
C28 C33 1.397(7) . ?
C29 C30 1.414(7) . ?
C30 C31 1.385(9) . ?
C31 C32 1.349(10) . ?
C32 C33 1.384(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
S2 Ru1 S3 80.14(4) . . ?
S2 Ru1 S4 171.05(4) . . ?
S4 Ru1 S3 90.95(5) . . ?
P1 Ru1 S2 85.55(4) . . ?
P1 Ru1 S3 86.80(4) . . ?
P1 Ru1 S4 93.17(4) . . ?
P2 Ru1 S2 94.04(4) . . ?
P2 Ru1 S3 81.31(4) . . ?
P2 Ru1 S4 85.37(4) . . ?
P2 Ru1 P1 167.99(4) . . ?
C35 Ru1 S2 101.14(15) . . ?
C35 Ru1 S3 175.18(14) . . ?
C35 Ru1 S4 87.80(15) . . ?
C35 Ru1 P1 97.91(14) . . ?
C35 Ru1 P2 93.95(14) . . ?
C2 S1 C14 106.7(3) . . ?
C8 S2 Ru1 105.04(15) . . ?
C8 S2 C18 102.0(2) . . ?
C18 S2 Ru1 115.50(16) . . ?
C23 S3 Ru1 105.06(16) . . ?
C29 S4 Ru1 105.37(18) . . ?
C1 P1 Ru1 124.98(15) . . ?
C7 P1 Ru1 104.81(15) . . ?
C7 P1 C1 102.2(2) . . ?
C13 P1 Ru1 114.02(18) . . ?
C13 P1 C1 106.1(2) . . ?
C13 P1 C7 101.5(2) . . ?
C22 P2 Ru1 109.36(16) . . ?
C22 P2 C34 105.4(2) . . ?
C28 P2 Ru1 108.56(17) . . ?
C28 P2 C22 103.4(2) . . ?
C28 P2 C34 104.0(2) . . ?
C34 P2 Ru1 124.12(18) . . ?
C2 C1 P1 121.6(4) . . ?
C6 C1 P1 120.4(4) . . ?
C6 C1 C2 117.9(4) . . ?
C1 C2 S1 118.9(4) . . ?
C3 C2 S1 121.9(4) . . ?
C3 C2 C1 119.0(5) . . ?
C4 C3 C2 121.3(5) . . ?
C5 C4 C3 119.9(5) . . ?
C4 C5 C6 120.3(5) . . ?
C5 C6 C1 121.6(5) . . ?
C8 C7 P1 120.1(3) . . ?
C12 C7 P1 121.2(4) . . ?
C12 C7 C8 118.6(4) . . ?
C7 C8 S2 120.6(3) . . ?
C9 C8 S2 119.4(4) . . ?
C9 C8 C7 119.9(4) . . ?
C10 C9 C8 120.6(5) . . ?
C9 C10 C11 119.8(5) . . ?
C12 C11 C10 119.7(5) . . ?
C11 C12 C7 121.3(5) . . ?
C15 C14 S1 103.5(5) . . ?
C15 C14 C16 107.8(7) . . ?
C15 C14 C17 110.0(8) . . ?
C16 C14 S1 110.5(6) . . ?
C17 C14 S1 112.1(4) . . ?
C17 C14 C16 112.4(8) . . ?
C19 C18 S2 112.3(3) . . ?
C19 C18 C20 111.6(4) . . ?
C19 C18 C21 111.9(4) . . ?
C20 C18 S2 108.0(4) . . ?
C21 C18 S2 103.9(3) . . ?
C21 C18 C20 108.9(4) . . ?
C23 C22 P2 114.6(3) . . ?
C27 C22 P2 123.8(4) . . ?
C27 C22 C23 121.0(5) . . ?
C22 C23 S3 121.9(4) . . ?
C24 C23 S3 119.8(4) . . ?
C24 C23 C22 118.3(4) . . ?
C25 C24 C23 120.6(5) . . ?
C26 C25 C24 120.7(5) . . ?
C25 C26 C27 119.9(5) . . ?
C22 C27 C26 119.3(5) . . ?
C29 C28 P2 117.6(4) . . ?
C33 C28 P2 122.5(4) . . ?
C33 C28 C29 119.8(5) . . ?
C28 C29 S4 122.8(4) . . ?
C28 C29 C30 117.7(5) . . ?
C30 C29 S4 119.5(4) . . ?
C31 C30 C29 120.6(6) . . ?
C32 C31 C30 121.2(5) . . ?
C31 C32 C33 119.7(6) . . ?
C32 C33 C28 120.9(6) . . ?
O1 C35 Ru1 174.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(3)
2 0.05(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1H2
_database_code_depnum_ccdc_archive 'CCDC 2427582'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H46 P2 Ru S2, 2.85(C5 H12)'
_chemical_formula_sum            'C53.25 H80.20 P2 Ru S2'
_chemical_formula_weight         947.50

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0461(3)
_cell_length_b                   25.5274(8)
_cell_length_c                   17.2498(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.0994(12)
_cell_angle_gamma                90
_cell_volume                     4389.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9366
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      31.49

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             2023
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179686
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         31.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14608
_reflns_number_gt                11708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+11.1881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14608
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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_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 0.08904(2) 0.17644(2) 0.53747(2) 0.01942(5) Uani 1 1 d . . . . .
H1 H 0.024(3) 0.1237(12) 0.5481(18) 0.029 Uiso 1 1 d . U . . .
H2 H -0.065(3) 0.1993(12) 0.5134(18) 0.029 Uiso 1 1 d . U . . .
S1 S 0.05153(6) 0.19442(3) 0.66798(3) 0.02389(12) Uani 1 1 d . . . . .
S2 S 0.18224(6) 0.25760(2) 0.49922(3) 0.02383(12) Uani 1 1 d . . . . .
P1 P 0.30174(6) 0.15787(3) 0.58919(4) 0.02259(12) Uani 1 1 d . . . . .
P2 P 0.08218(6) 0.13524(2) 0.42090(3) 0.01900(11) Uani 1 1 d . . . . .
C1 C 0.3253(2) 0.17918(10) 0.69197(14) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.2132(3) 0.19683(10) 0.72487(14) 0.0254(5) Uani 1 1 d . . . . .
C3 C 0.2287(3) 0.21991(11) 0.79914(15) 0.0312(5) Uani 1 1 d . . . . .
H3 H 0.152498 0.232920 0.820536 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3550(3) 0.22381(12) 0.84152(16) 0.0357(6) Uani 1 1 d . . . . .
H4 H 0.365146 0.239323 0.891964 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4661(3) 0.20510(13) 0.81029(17) 0.0391(7) Uani 1 1 d . . . . .
H5 H 0.552426 0.207371 0.839582 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4516(3) 0.18303(12) 0.73624(16) 0.0329(6) Uani 1 1 d . . . . .
H6 H 0.528544 0.170336 0.715217 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4165(2) 0.20384(11) 0.54852(14) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.3616(2) 0.24968(11) 0.51346(14) 0.0273(5) Uani 1 1 d . . . . .
C9 C 0.4440(3) 0.28564(13) 0.48128(16) 0.0345(6) Uani 1 1 d . . . . .
H9 H 0.406090 0.316322 0.456347 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5813(3) 0.27670(15) 0.48560(17) 0.0408(7) Uani 1 1 d . . . . .
H10 H 0.637341 0.301947 0.465388 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6365(3) 0.23129(15) 0.51911(17) 0.0407(7) Uani 1 1 d . . . . .
H11 H 0.730056 0.224956 0.521235 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5545(3) 0.19500(13) 0.54966(16) 0.0337(6) Uani 1 1 d . . . . .
H12 H 0.592550 0.163503 0.571802 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0276(3) 0.13653(11) 0.71299(15) 0.0302(5) Uani 1 1 d . . . . .
C14 C -0.1663(3) 0.13203(14) 0.66676(18) 0.0394(7) Uani 1 1 d . . . . .
H14A H -0.216865 0.164304 0.672837 0.059 Uiso 1 1 calc R U . . .
H14B H -0.214049 0.102266 0.686293 0.059 Uiso 1 1 calc R U . . .
H14C H -0.157451 0.126629 0.611391 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0425(3) 0.14913(14) 0.79813(17) 0.0414(7) Uani 1 1 d . . . . .
H15A H 0.046481 0.150938 0.828546 0.062 Uiso 1 1 calc R U . . .
H15B H -0.095408 0.121628 0.819537 0.062 Uiso 1 1 calc R U . . .
H15C H -0.088071 0.182896 0.800875 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0539(3) 0.08693(12) 0.70811(18) 0.0383(6) Uani 1 1 d . . . . .
H16A H 0.063399 0.079482 0.653331 0.057 Uiso 1 1 calc R U . . .
H16B H 0.008070 0.057615 0.730202 0.057 Uiso 1 1 calc R U . . .
H16C H 0.142875 0.091619 0.737632 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1523(3) 0.32032(11) 0.55247(18) 0.0330(6) Uani 1 1 d . . . . .
C18 C 0.0009(3) 0.32104(14) 0.5541(2) 0.0491(8) Uani 1 1 d . . . . .
H18A H -0.044637 0.321810 0.500510 0.074 Uiso 1 1 calc R U . . .
H18B H -0.023796 0.352219 0.582240 0.074 Uiso 1 1 calc R U . . .
H18C H -0.026087 0.289542 0.580661 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2262(4) 0.32095(15) 0.6345(2) 0.0530(9) Uani 1 1 d . . . . .
H19A H 0.194763 0.291830 0.664529 0.080 Uiso 1 1 calc R U . . .
H19B H 0.208808 0.354165 0.659917 0.080 Uiso 1 1 calc R U . . .
H19C H 0.322675 0.317247 0.632173 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1913(5) 0.36749(14) 0.5059(3) 0.0593(10) Uani 1 1 d . . . . .
H20A H 0.289025 0.368666 0.507225 0.089 Uiso 1 1 calc R U . . .
H20B H 0.160158 0.399671 0.528854 0.089 Uiso 1 1 calc R U . . .
H20C H 0.149621 0.364422 0.451618 0.089 Uiso 1 1 calc R U . . .
C21 C 0.3946(3) 0.09601(12) 0.59631(17) 0.0347(6) Uani 1 1 d . . . . .
H21A H 0.342563 0.069351 0.620268 0.052 Uiso 1 1 calc R U . . .
H21B H 0.481039 0.101042 0.628543 0.052 Uiso 1 1 calc R U . . .
H21C H 0.409902 0.084502 0.543938 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1761(2) 0.07277(9) 0.42746(14) 0.0218(4) Uani 1 1 d . . . . .
C23 C 0.1422(3) 0.03583(10) 0.48136(15) 0.0267(5) Uani 1 1 d . . . . .
H23 H 0.070278 0.042989 0.510714 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2113(3) -0.01111(11) 0.49299(17) 0.0312(5) Uani 1 1 d . . . . .
H24 H 0.185035 -0.036094 0.528982 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3182(3) -0.02153(12) 0.4524(2) 0.0390(7) Uani 1 1 d . . . . .
H25 H 0.367611 -0.053114 0.461521 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3527(3) 0.01412(13) 0.3984(2) 0.0460(8) Uani 1 1 d . . . . .
H26 H 0.425985 0.006910 0.370095 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2813(3) 0.06069(12) 0.38493(18) 0.0351(6) Uani 1 1 d . . . . .
H27 H 0.304536 0.084438 0.346390 0.042 Uiso 1 1 calc R U . . .
C28 C -0.0828(2) 0.11113(10) 0.37516(14) 0.0232(4) Uani 1 1 d . . . . .
C29 C -0.2006(2) 0.13490(11) 0.39183(16) 0.0292(5) Uani 1 1 d . . . . .
H29 H -0.196260 0.163569 0.427181 0.035 Uiso 1 1 calc R U . . .
C30 C -0.3252(3) 0.11690(14) 0.3569(2) 0.0411(7) Uani 1 1 d . . . . .
H30 H -0.405034 0.133487 0.368583 0.049 Uiso 1 1 calc R U . . .
C31 C -0.3330(3) 0.07538(14) 0.3058(2) 0.0441(8) Uani 1 1 d . . . . .
H31 H -0.417967 0.063227 0.282361 0.053 Uiso 1 1 calc R U . . .
C32 C -0.2166(3) 0.05133(14) 0.2887(2) 0.0440(7) Uani 1 1 d . . . . .
H32 H -0.221659 0.022631 0.253396 0.053 Uiso 1 1 calc R U . . .
C33 C -0.0921(3) 0.06915(12) 0.32311(17) 0.0328(6) Uani 1 1 d . . . . .
H33 H -0.012636 0.052520 0.310969 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1458(2) 0.16630(9) 0.33643(14) 0.0225(4) Uani 1 1 d . . . . .
C35 C 0.0673(3) 0.17463(12) 0.26489(16) 0.0320(6) Uani 1 1 d . . . . .
H35 H -0.023874 0.163820 0.258043 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1216(3) 0.19866(14) 0.20352(17) 0.0399(7) Uani 1 1 d . . . . .
H36 H 0.066654 0.204640 0.155460 0.048 Uiso 1 1 calc R U . . .
C37 C 0.2539(3) 0.21384(13) 0.21165(17) 0.0379(7) Uani 1 1 d . . . . .
H37 H 0.290533 0.229550 0.169063 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3339(3) 0.20611(12) 0.28235(17) 0.0338(6) Uani 1 1 d . . . . .
H38 H 0.425328 0.216561 0.288307 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2795(3) 0.18301(11) 0.34446(15) 0.0273(5) Uani 1 1 d . . . . .
H39 H 0.334038 0.178512 0.393056 0.033 Uiso 1 1 calc R U . . .


_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 P1 2.2617(6) . ?
Ru1 P2 2.2626(6) . ?
Ru1 S1 2.3729(6) . ?
Ru1 S2 2.3994(7) . ?
Ru1 H1 1.52(3) . ?
Ru1 H2 1.65(3) . ?
S1 C2 1.792(3) . ?
S1 C13 1.890(3) . ?
S2 C8 1.800(3) . ?
S2 C17 1.888(3) . ?
P1 C21 1.831(3) . ?
P1 C1 1.842(2) . ?
P1 C7 1.843(3) . ?
P2 C34 1.841(2) . ?
P2 C22 1.849(2) . ?
P2 C28 1.851(2) . ?
C1 C2 1.397(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.401(3) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C12 1.402(3) . ?
C8 C9 1.396(4) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.516(4) . ?
C13 C14 1.522(4) . ?
C13 C15 1.529(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 C19 1.514(4) . ?
C17 C18 1.525(4) . ?
C17 C20 1.525(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.394(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.391(3) . ?
C28 C33 1.394(4) . ?
C29 C30 1.399(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.396(3) . ?
C34 C39 1.400(3) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 100.18(2) . . ?
P1 Ru1 S1 85.37(2) . . ?
P2 Ru1 S1 160.40(2) . . ?
P1 Ru1 S2 84.70(2) . . ?
P2 Ru1 S2 97.30(2) . . ?
S1 Ru1 S2 101.94(2) . . ?
P1 Ru1 H1 99.7(11) . . ?
P2 Ru1 H1 74.3(11) . . ?
S1 Ru1 H1 86.3(11) . . ?
S2 Ru1 H1 171.0(11) . . ?
P1 Ru1 H2 168.4(11) . . ?
P2 Ru1 H2 90.9(11) . . ?
S1 Ru1 H2 85.2(11) . . ?
S2 Ru1 H2 90.6(11) . . ?
H1 Ru1 H2 86.5(16) . . ?
C2 S1 C13 101.58(12) . . ?
C2 S1 Ru1 106.66(8) . . ?
C13 S1 Ru1 111.27(9) . . ?
C8 S2 C17 104.22(12) . . ?
C8 S2 Ru1 106.48(10) . . ?
C17 S2 Ru1 120.49(10) . . ?
C21 P1 C1 100.74(12) . . ?
C21 P1 C7 103.73(13) . . ?
C1 P1 C7 99.57(11) . . ?
C21 P1 Ru1 131.00(10) . . ?
C1 P1 Ru1 108.70(8) . . ?
C7 P1 Ru1 108.74(8) . . ?
C34 P2 C22 101.27(11) . . ?
C34 P2 C28 100.73(11) . . ?
C22 P2 C28 99.34(11) . . ?
C34 P2 Ru1 121.85(8) . . ?
C22 P2 Ru1 112.78(8) . . ?
C28 P2 Ru1 117.43(8) . . ?
C2 C1 C6 118.5(2) . . ?
C2 C1 P1 118.19(18) . . ?
C6 C1 P1 123.0(2) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 S1 119.21(18) . . ?
C3 C2 S1 120.4(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 118.5(3) . . ?
C8 C7 P1 117.75(18) . . ?
C12 C7 P1 123.8(2) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 S2 120.3(2) . . ?
C7 C8 S2 119.2(2) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C16 C13 C14 111.9(3) . . ?
C16 C13 C15 110.3(2) . . ?
C14 C13 C15 109.1(2) . . ?
C16 C13 S1 111.89(19) . . ?
C14 C13 S1 104.4(2) . . ?
C15 C13 S1 109.0(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.9(3) . . ?
C19 C17 C20 110.9(3) . . ?
C18 C17 C20 108.8(3) . . ?
C19 C17 S2 112.0(2) . . ?
C18 C17 S2 103.8(2) . . ?
C20 C17 S2 110.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.7(2) . . ?
C27 C22 P2 125.0(2) . . ?
C23 C22 P2 117.33(18) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C33 118.6(2) . . ?
C29 C28 P2 120.42(19) . . ?
C33 C28 P2 121.01(19) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C39 118.1(2) . . ?
C35 C34 P2 123.48(19) . . ?
C39 C34 P2 118.41(18) . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 121.1(2) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.102




