# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Rudppm
_audit_block_doi                 10.5517/ccdc.csd.cc2083zd
_database_code_depnum_ccdc_archive 'CCDC 1854853'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-04T13:14:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C31 H32 O2 P2 Ru S4'
_chemical_formula_sum            'C31 H32 O2 P2 Ru S4'
_chemical_formula_weight         727.81

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0261(7)
_cell_length_b                   11.1233(9)
_cell_length_c                   16.9387(14)
_cell_angle_alpha                72.137(4)
_cell_angle_beta                 80.855(4)
_cell_angle_gamma                73.704(5)
_cell_volume                     1548.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.25
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.888
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.923

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.079996
_diffrn_orient_matrix_ub_12      0.0054
_diffrn_orient_matrix_ub_13      -0.036417
_diffrn_orient_matrix_ub_21      0.056518
_diffrn_orient_matrix_ub_22      -0.08771
_diffrn_orient_matrix_ub_23      -0.007127
_diffrn_orient_matrix_ub_31      -0.061767
_diffrn_orient_matrix_ub_32      -0.042166
_diffrn_orient_matrix_ub_33      0.049949
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_number            58899
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             7671
_reflns_number_gt                6491
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+1.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7671
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.055
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.42578(2) 0.17356(2) 0.77331(2) 0.00945(5) Uani 1 1 d . . . . .
S1 S 0.34086(6) 0.21694(5) 0.90504(3) 0.01254(10) Uani 1 1 d . . . . .
S2 S 0.54474(6) 0.34199(5) 0.78118(3) 0.01301(10) Uani 1 1 d . . . . .
C1 C 0.4504(2) 0.32654(19) 0.87742(12) 0.0127(4) Uani 1 1 d . . . . .
O1 O 0.46925(17) 0.39715(15) 0.92380(9) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.3704(3) 0.3962(2) 1.00140(13) 0.0229(5) Uani 1 1 d . . . . .
H2A H 0.423443 0.415308 1.041325 0.027 Uiso 1 1 calc R U . . .
H2B H 0.349673 0.309044 1.026743 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2208(3) 0.4971(3) 0.98310(16) 0.0402(7) Uani 1 1 d . . . . .
H3A H 0.242346 0.58243 0.955327 0.06 Uiso 1 1 calc R U . . .
H3B H 0.157066 0.500562 1.035272 0.06 Uiso 1 1 calc R U . . .
H3C H 0.165307 0.474269 0.946745 0.06 Uiso 1 1 calc R U . . .
S3 S 0.59198(6) 0.13736(5) 0.65388(3) 0.01405(11) Uani 1 1 d . . . . .
S4 S 0.65709(6) 0.00283(5) 0.82283(3) 0.01361(11) Uani 1 1 d . . . . .
C4 C 0.7194(2) 0.0278(2) 0.72108(12) 0.0140(4) Uani 1 1 d . . . . .
O2 O 0.86219(17) -0.03618(15) 0.70061(9) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.9098(3) -0.0271(2) 0.61317(13) 0.0228(5) Uani 1 1 d . . . . .
H5A H 1.023196 -0.037411 0.603367 0.027 Uiso 1 1 calc R U . . .
H5B H 0.858638 0.05976 0.578477 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8669(3) -0.1310(2) 0.58887(14) 0.0290(6) Uani 1 1 d . . . . .
H6A H 0.922031 -0.217004 0.621199 0.044 Uiso 1 1 calc R U . . .
H6B H 0.895611 -0.121831 0.529417 0.044 Uiso 1 1 calc R U . . .
H6C H 0.755005 -0.122149 0.600099 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1085(2) 0.16683(19) 0.73115(12) 0.0125(4) Uani 1 1 d . . . . .
H7A H 0.081446 0.156765 0.679511 0.015 Uiso 1 1 calc R U . . .
H7B H 0.016374 0.174847 0.771439 0.015 Uiso 1 1 calc R U . . .
P1 P 0.20749(6) 0.29940(5) 0.71162(3) 0.01119(11) Uani 1 1 d . . . . .
C8 C 0.0714(2) 0.4298(2) 0.74953(12) 0.0136(4) Uani 1 1 d . . . . .
C9 C -0.0869(2) 0.4392(2) 0.76491(12) 0.0142(4) Uani 1 1 d . . . . .
H9 H -0.127808 0.372674 0.759137 0.017 Uiso 1 1 calc R U . . .
C10 C -0.1858(3) 0.5451(2) 0.78865(13) 0.0177(4) Uani 1 1 d . . . . .
H10 H -0.293669 0.550427 0.799011 0.021 Uiso 1 1 calc R U . . .
C11 C -0.1280(3) 0.6423(2) 0.79724(14) 0.0210(5) Uani 1 1 d . . . . .
H11 H -0.196173 0.715461 0.812344 0.025 Uiso 1 1 calc R U . . .
C12 C 0.0297(3) 0.6331(2) 0.78379(16) 0.0264(5) Uani 1 1 d . . . . .
H12 H 0.06995 0.699461 0.790401 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1289(3) 0.5274(2) 0.76071(15) 0.0227(5) Uani 1 1 d . . . . .
H13 H 0.237116 0.521064 0.752379 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2197(2) 0.3790(2) 0.59946(12) 0.0172(4) Uani 1 1 d . . . . .
C15 C 0.1585(3) 0.3492(2) 0.54026(13) 0.0197(5) Uani 1 1 d . . . . .
H15 H 0.106449 0.280975 0.556794 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1720(3) 0.4179(2) 0.45649(14) 0.0247(5) Uani 1 1 d . . . . .
H16 H 0.13038 0.39544 0.416372 0.03 Uiso 1 1 calc R U . . .
C17 C 0.2449(3) 0.5173(3) 0.43185(14) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.253014 0.564688 0.374847 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3060(4) 0.5482(3) 0.48971(16) 0.0543(10) Uani 1 1 d . . . . .
H18 H 0.355618 0.617914 0.472856 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2959(4) 0.4784(3) 0.57292(16) 0.0503(9) Uani 1 1 d . . . . .
H19 H 0.341943 0.498961 0.612213 0.06 Uiso 1 1 calc R U . . .
P2 P 0.27827(6) 0.03853(5) 0.77634(3) 0.01003(10) Uani 1 1 d . . . . .
C20 C 0.2006(2) -0.05760(19) 0.87348(12) 0.0114(4) Uani 1 1 d . . . . .
C21 C 0.2726(2) -0.0891(2) 0.94702(12) 0.0142(4) Uani 1 1 d . . . . .
H21 H 0.366353 -0.065458 0.945917 0.017 Uiso 1 1 calc R U . . .
C22 C 0.2060(2) -0.1553(2) 1.02203(12) 0.0167(4) Uani 1 1 d . . . . .
H22 H 0.254451 -0.176569 1.072088 0.02 Uiso 1 1 calc R U . . .
C23 C 0.0696(2) -0.1899(2) 1.02353(12) 0.0155(4) Uani 1 1 d . . . . .
H23 H 0.024485 -0.234622 1.074724 0.019 Uiso 1 1 calc R U . . .
C24 C -0.0016(2) -0.1595(2) 0.95067(12) 0.0160(4) Uani 1 1 d . . . . .
H24 H -0.095211 -0.183621 0.952147 0.019 Uiso 1 1 calc R U . . .
C25 C 0.0635(2) -0.09398(19) 0.87561(12) 0.0135(4) Uani 1 1 d . . . . .
H25 H 0.014959 -0.073879 0.825737 0.016 Uiso 1 1 calc R U . . .
C26 C 0.3338(2) -0.0713(2) 0.71001(12) 0.0123(4) Uani 1 1 d . . . . .
C27 C 0.3846(2) -0.2059(2) 0.74336(13) 0.0169(4) Uani 1 1 d . . . . .
H27 H 0.38355 -0.241927 0.80201 0.02 Uiso 1 1 calc R U . . .
C28 C 0.4365(3) -0.2877(2) 0.69194(14) 0.0212(5) Uani 1 1 d . . . . .
H28 H 0.47183 -0.37902 0.715425 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4370(2) -0.2363(2) 0.60632(14) 0.0210(5) Uani 1 1 d . . . . .
H29 H 0.470988 -0.292578 0.571182 0.025 Uiso 1 1 calc R U . . .
C30 C 0.3879(2) -0.1033(2) 0.57208(13) 0.0196(5) Uani 1 1 d . . . . .
H30 H 0.388351 -0.068066 0.513391 0.024 Uiso 1 1 calc R U . . .
C31 C 0.3382(2) -0.0215(2) 0.62337(12) 0.0157(4) Uani 1 1 d . . . . .
H31 H 0.306475 0.06998 0.599343 0.019 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 P2 2.2549(5) . ?
Ru1 P1 2.2678(6) . ?
Ru1 S3 2.3877(5) . ?
Ru1 S1 2.3893(5) . ?
Ru1 S2 2.4513(5) . ?
Ru1 S4 2.4543(6) . ?
S1 C1 1.692(2) . ?
S2 C1 1.697(2) . ?
C1 O1 1.326(2) . ?
O1 C2 1.466(2) . ?
C2 C3 1.499(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
S3 C4 1.698(2) . ?
S4 C4 1.688(2) . ?
C4 O2 1.335(2) . ?
O2 C5 1.456(2) . ?
C5 C6 1.500(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 P1 1.852(2) . ?
C7 P2 1.857(2) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
P1 C8 1.829(2) . ?
P1 C14 1.834(2) . ?
P1 P2 2.6945(8) . ?
C8 C9 1.391(3) . ?
C8 C13 1.399(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.95 . ?
C10 C11 1.379(3) . ?
C10 H10 0.95 . ?
C11 C12 1.385(3) . ?
C11 H11 0.95 . ?
C12 C13 1.385(3) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.380(3) . ?
C14 C19 1.386(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.95 . ?
C16 C17 1.367(3) . ?
C16 H16 0.95 . ?
C17 C18 1.366(4) . ?
C17 H17 0.95 . ?
C18 C19 1.387(3) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
P2 C20 1.8211(19) . ?
P2 C26 1.824(2) . ?
C20 C25 1.398(3) . ?
C20 C21 1.399(3) . ?
C21 C22 1.396(3) . ?
C21 H21 0.95 . ?
C22 C23 1.384(3) . ?
C22 H22 0.95 . ?
C23 C24 1.388(3) . ?
C23 H23 0.95 . ?
C24 C25 1.388(3) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C27 1.396(3) . ?
C26 C31 1.399(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.95 . ?
C28 C29 1.386(3) . ?
C28 H28 0.95 . ?
C29 C30 1.381(3) . ?
C29 H29 0.95 . ?
C30 C31 1.385(3) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?

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
P2 Ru1 P1 73.14(2) . . ?
P2 Ru1 S3 96.530(19) . . ?
P1 Ru1 S3 100.092(19) . . ?
P2 Ru1 S1 100.111(18) . . ?
P1 Ru1 S1 95.103(19) . . ?
S3 Ru1 S1 160.122(19) . . ?
P2 Ru1 S2 169.844(19) . . ?
P1 Ru1 S2 100.47(2) . . ?
S3 Ru1 S2 92.334(18) . . ?
S1 Ru1 S2 72.229(17) . . ?
P2 Ru1 S4 96.55(2) . . ?
P1 Ru1 S4 166.815(19) . . ?
S3 Ru1 S4 72.438(18) . . ?
S1 Ru1 S4 94.807(19) . . ?
S2 Ru1 S4 90.830(19) . . ?
C1 S1 Ru1 87.60(7) . . ?
C1 S2 Ru1 85.48(7) . . ?
O1 C1 S1 126.22(15) . . ?
O1 C1 S2 119.09(14) . . ?
S1 C1 S2 114.68(12) . . ?
C1 O1 C2 118.04(16) . . ?
O1 C2 C3 109.23(18) . . ?
O1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S3 Ru1 87.00(7) . . ?
C4 S4 Ru1 85.06(7) . . ?
O2 C4 S4 118.52(15) . . ?
O2 C4 S3 126.10(15) . . ?
S4 C4 S3 115.36(12) . . ?
C4 O2 C5 118.66(17) . . ?
O2 C5 C6 110.15(18) . . ?
O2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
O2 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 C7 P2 93.20(9) . . ?
P1 C7 H7A 113.1 . . ?
P2 C7 H7A 113.1 . . ?
P1 C7 H7B 113.1 . . ?
P2 C7 H7B 113.1 . . ?
H7A C7 H7B 110.5 . . ?
C8 P1 C14 100.64(10) . . ?
C8 P1 C7 106.87(9) . . ?
C14 P1 C7 108.47(10) . . ?
C8 P1 Ru1 123.82(7) . . ?
C14 P1 Ru1 119.37(7) . . ?
C7 P1 Ru1 96.50(7) . . ?
C8 P1 P2 131.44(6) . . ?
C14 P1 P2 123.11(8) . . ?
Ru1 P1 P2 53.211(17) . . ?
C9 C8 C13 118.5(2) . . ?
C9 C8 P1 123.29(16) . . ?
C13 C8 P1 118.20(16) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 117.9(2) . . ?
C15 C14 P1 125.61(16) . . ?
C19 C14 P1 116.45(18) . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.9(2) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 P2 C26 103.86(9) . . ?
C20 P2 C7 105.03(9) . . ?
C26 P2 C7 105.74(9) . . ?
C20 P2 Ru1 122.22(7) . . ?
C26 P2 Ru1 120.63(6) . . ?
C20 P2 P1 128.56(7) . . ?
C26 P2 P1 121.53(7) . . ?
Ru1 P2 P1 53.652(17) . . ?
C25 C20 C21 119.69(17) . . ?
C25 C20 P2 119.82(15) . . ?
C21 C20 P2 120.39(15) . . ?
C22 C21 C20 119.77(19) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.06(19) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C22 C23 C24 120.36(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.17(19) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.94(19) . . ?
C24 C25 H25 120 . . ?
C20 C25 H25 120 . . ?
C27 C26 C31 118.09(19) . . ?
C27 C26 P2 121.34(15) . . ?
C31 C26 P2 120.38(16) . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C30 C31 C26 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 O1 -178.09(18) . . . . ?
Ru1 S1 C1 S2 0.93(11) . . . . ?
Ru1 S2 C1 O1 178.19(16) . . . . ?
Ru1 S2 C1 S1 -0.91(10) . . . . ?
S1 C1 O1 C2 -9.5(3) . . . . ?
S2 C1 O1 C2 171.51(15) . . . . ?
C1 O1 C2 C3 -85.7(2) . . . . ?
Ru1 S4 C4 O2 175.15(16) . . . . ?
Ru1 S4 C4 S3 -3.40(10) . . . . ?
Ru1 S3 C4 O2 -174.93(18) . . . . ?
Ru1 S3 C4 S4 3.49(11) . . . . ?
S4 C4 O2 C5 172.75(15) . . . . ?
S3 C4 O2 C5 -8.9(3) . . . . ?
C4 O2 C5 C6 -88.1(2) . . . . ?
P2 C7 P1 C8 -133.26(9) . . . . ?
P2 C7 P1 C14 119.00(10) . . . . ?
P2 C7 P1 Ru1 -4.95(7) . . . . ?
C14 P1 C8 C9 95.67(18) . . . . ?
C7 P1 C8 C9 -17.52(19) . . . . ?
Ru1 P1 C8 C9 -127.73(15) . . . . ?
P2 P1 C8 C9 -59.5(2) . . . . ?
C14 P1 C8 C13 -81.96(18) . . . . ?
C7 P1 C8 C13 164.85(16) . . . . ?
Ru1 P1 C8 C13 54.64(18) . . . . ?
P2 P1 C8 C13 122.92(15) . . . . ?
C13 C8 C9 C10 1.7(3) . . . . ?
P1 C8 C9 C10 -175.91(15) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C9 C8 C13 C12 -2.2(3) . . . . ?
P1 C8 C13 C12 175.56(18) . . . . ?
C8 P1 C14 C15 -109.0(2) . . . . ?
C7 P1 C14 C15 2.9(2) . . . . ?
Ru1 P1 C14 C15 111.88(19) . . . . ?
P2 P1 C14 C15 48.8(2) . . . . ?
C8 P1 C14 C19 70.3(2) . . . . ?
C7 P1 C14 C19 -177.7(2) . . . . ?
Ru1 P1 C14 C19 -68.8(2) . . . . ?
P2 P1 C14 C19 -131.8(2) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
P1 C14 C15 C16 178.78(18) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C15 C14 C19 C18 2.0(5) . . . . ?
P1 C14 C19 C18 -177.4(3) . . . . ?
C17 C18 C19 C14 -2.1(6) . . . . ?
P1 C7 P2 C20 130.99(9) . . . . ?
P1 C7 P2 C26 -119.54(9) . . . . ?
P1 C7 P2 Ru1 4.98(7) . . . . ?
C26 P2 C20 C25 -66.56(18) . . . . ?
C7 P2 C20 C25 44.26(18) . . . . ?
Ru1 P2 C20 C25 152.56(14) . . . . ?
P1 P2 C20 C25 85.74(17) . . . . ?
C26 P2 C20 C21 117.05(17) . . . . ?
C7 P2 C20 C21 -132.13(17) . . . . ?
Ru1 P2 C20 C21 -23.83(19) . . . . ?
P1 P2 C20 C21 -90.65(17) . . . . ?
C25 C20 C21 C22 -0.7(3) . . . . ?
P2 C20 C21 C22 175.72(16) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C21 C20 C25 C24 0.8(3) . . . . ?
P2 C20 C25 C24 -175.58(16) . . . . ?
C20 P2 C26 C27 -31.42(19) . . . . ?
C7 P2 C26 C27 -141.73(17) . . . . ?
Ru1 P2 C26 C27 110.23(16) . . . . ?
P1 P2 C26 C27 173.82(14) . . . . ?
C20 P2 C26 C31 153.65(16) . . . . ?
C7 P2 C26 C31 43.35(18) . . . . ?
Ru1 P2 C26 C31 -64.69(18) . . . . ?
P1 P2 C26 C31 -1.11(19) . . . . ?
C31 C26 C27 C28 -0.5(3) . . . . ?
P2 C26 C27 C28 -175.57(16) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C26 -1.2(3) . . . . ?
C27 C26 C31 C30 1.5(3) . . . . ?
P2 C26 C31 C30 176.56(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C25 H25 O2 0.95 2.57 3.520(3) 173.3 1_455 yes

####################################################################### 
# 
# 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_Rudppen
_audit_block_doi                 10.5517/ccdc.csd.cc20842j
_database_code_depnum_ccdc_archive 'CCDC 1854856'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-06T13:39:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H32 O2 P2 Ru S4'
_chemical_formula_sum            'C32 H32 O2 P2 Ru S4'
_chemical_formula_weight         739.82
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.301(2)
_cell_length_b                   13.968(3)
_cell_length_c                   20.344(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3211.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1982
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.56
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.875
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.887

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.049226
_diffrn_orient_matrix_ub_12      0.055291
_diffrn_orient_matrix_ub_13      -0.015076
_diffrn_orient_matrix_ub_21      -0.069285
_diffrn_orient_matrix_ub_22      -0.043726
_diffrn_orient_matrix_ub_23      -0.005787
_diffrn_orient_matrix_ub_31      -0.024622
_diffrn_orient_matrix_ub_32      0.012504
_diffrn_orient_matrix_ub_33      0.046427
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.107
_diffrn_reflns_number            30577
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_coverage         0.794
_reflns_number_total             7935
_reflns_number_gt                6279
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7935
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_restrained_S_all      0.98
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.47473(4) 0.00779(3) 0.47616(2) 0.01217(11) Uani 1 1 d . . . . .
S1 S 0.66441(13) -0.06803(11) 0.48019(7) 0.0166(3) Uani 1 1 d . . . . .
S2 S 0.62172(14) 0.12982(11) 0.50730(6) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.7190(5) 0.0387(4) 0.5042(2) 0.0164(14) Uani 1 1 d . . . . .
O1 O 0.8351(3) 0.0441(3) 0.5181(2) 0.0250(10) Uani 1 1 d . . . . .
C2 C 0.8820(5) 0.1358(5) 0.5410(3) 0.0291(17) Uani 1 1 d . . . . .
H2A H 0.862422 0.145719 0.587935 0.035 Uiso 1 1 calc R U . . .
H2B H 0.84787 0.189202 0.515198 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0125(5) 0.1319(5) 0.5318(3) 0.0336(17) Uani 1 1 d . . . . .
H3A H 1.030857 0.131404 0.484747 0.05 Uiso 1 1 calc R U . . .
H3B H 1.043547 0.073524 0.552269 0.05 Uiso 1 1 calc R U . . .
H3C H 1.048926 0.188013 0.552398 0.05 Uiso 1 1 calc R U . . .
S3 S 0.30670(14) 0.10678(11) 0.45633(6) 0.0151(3) Uani 1 1 d . . . . .
S4 S 0.47969(15) 0.05955(11) 0.35945(6) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.3490(5) 0.1109(4) 0.3764(2) 0.0156(14) Uani 1 1 d . . . . .
O2 O 0.2843(4) 0.1497(3) 0.32811(16) 0.0202(10) Uani 1 1 d . . . . .
C5 C 0.1634(5) 0.1773(5) 0.3440(3) 0.0217(16) Uani 1 1 d . . . . .
H5A H 0.163048 0.236689 0.370557 0.026 Uiso 1 1 calc R U . . .
H5B H 0.124065 0.126018 0.369552 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1004(6) 0.1930(5) 0.2802(3) 0.0263(17) Uani 1 1 d . . . . .
H6A H 0.098104 0.132937 0.25541 0.039 Uiso 1 1 calc R U . . .
H6B H 0.142366 0.241761 0.25459 0.039 Uiso 1 1 calc R U . . .
H6C H 0.019425 0.214733 0.288934 0.039 Uiso 1 1 calc R U . . .
P1 P 0.43444(13) -0.02410(12) 0.58203(6) 0.0140(4) Uani 1 1 d . . . . .
C7 C 0.3607(5) -0.1390(4) 0.5885(2) 0.0174(15) Uani 1 1 d . . . . .
H7 H 0.341093 -0.165428 0.630144 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3350(5) -0.1852(4) 0.5330(2) 0.0161(13) Uani 1 1 d . . . . .
H8 H 0.298676 -0.246543 0.53368 0.019 Uiso 1 1 calc R U . . .
P2 P 0.37179(14) -0.12665(12) 0.45579(6) 0.0137(4) Uani 1 1 d . . . . .
C9 C 0.4414(5) -0.2188(4) 0.4049(2) 0.0152(14) Uani 1 1 d . . . . .
C10 C 0.5203(6) -0.1922(4) 0.3562(2) 0.0211(14) Uani 1 1 d . . . . .
H10 H 0.544228 -0.127189 0.353089 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5654(6) -0.2581(5) 0.3120(3) 0.0226(16) Uani 1 1 d . . . . .
H11 H 0.618467 -0.238189 0.278459 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5327(6) -0.3526(4) 0.3170(2) 0.0204(14) Uani 1 1 d . . . . .
H12 H 0.561207 -0.397798 0.285863 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4588(6) -0.3822(4) 0.3667(3) 0.0248(16) Uani 1 1 d . . . . .
H13 H 0.439719 -0.448086 0.371157 0.03 Uiso 1 1 calc R U . . .
C14 C 0.4121(5) -0.3162(4) 0.4104(3) 0.0195(15) Uani 1 1 d . . . . .
H14 H 0.360116 -0.336954 0.444269 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2258(5) -0.1176(4) 0.4176(2) 0.0156(13) Uani 1 1 d . . . . .
C16 C 0.2165(6) -0.1090(4) 0.3492(2) 0.0208(15) Uani 1 1 d . . . . .
H16 H 0.28559 -0.113168 0.322685 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1081(6) -0.0946(5) 0.3201(3) 0.0271(17) Uani 1 1 d . . . . .
H17 H 0.103236 -0.089184 0.273627 0.033 Uiso 1 1 calc R U . . .
C18 C 0.0059(6) -0.0879(4) 0.3574(3) 0.0266(17) Uani 1 1 d . . . . .
H18 H -0.06849 -0.07704 0.336964 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0140(6) -0.0975(4) 0.4255(3) 0.0248(15) Uani 1 1 d . . . . .
H19 H -0.055438 -0.094153 0.451716 0.03 Uiso 1 1 calc R U . . .
C20 C 0.1231(5) -0.1119(4) 0.4550(3) 0.0228(15) Uani 1 1 d . . . . .
H20 H 0.127759 -0.117868 0.501439 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5537(5) -0.0372(4) 0.6424(2) 0.0139(14) Uani 1 1 d . . . . .
C22 C 0.6026(5) -0.1279(5) 0.6552(2) 0.0197(15) Uani 1 1 d . . . . .
H22 H 0.57381 -0.182558 0.63249 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6928(6) -0.1376(5) 0.7008(3) 0.0246(16) Uani 1 1 d . . . . .
H23 H 0.724425 -0.199299 0.709696 0.03 Uiso 1 1 calc R U . . .
C24 C 0.7374(6) -0.0588(5) 0.7337(2) 0.0249(17) Uani 1 1 d . . . . .
H24 H 0.798836 -0.066091 0.765188 0.03 Uiso 1 1 calc R U . . .
C25 C 0.6914(5) 0.0308(5) 0.7202(3) 0.0208(16) Uani 1 1 d . . . . .
H25 H 0.722926 0.085792 0.741439 0.025 Uiso 1 1 calc R U . . .
C26 C 0.5986(5) 0.0406(4) 0.6753(2) 0.0175(14) Uani 1 1 d . . . . .
H26 H 0.56586 0.102185 0.667425 0.021 Uiso 1 1 calc R U . . .
C27 C 0.3352(5) 0.0610(4) 0.6225(2) 0.0152(14) Uani 1 1 d . . . . .
C28 C 0.3484(6) 0.1590(4) 0.6114(2) 0.0173(15) Uani 1 1 d . . . . .
H28 H 0.411019 0.181067 0.584203 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2718(6) 0.2247(5) 0.6394(3) 0.0250(16) Uani 1 1 d . . . . .
H29 H 0.283221 0.291129 0.631808 0.03 Uiso 1 1 calc R U . . .
C30 C 0.1796(6) 0.1946(5) 0.6780(3) 0.0259(17) Uani 1 1 d . . . . .
H30 H 0.126243 0.239747 0.696478 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1649(5) 0.0976(5) 0.6897(3) 0.0249(16) Uani 1 1 d . . . . .
H31 H 0.101782 0.076216 0.716821 0.03 Uiso 1 1 calc R U . . .
C32 C 0.2414(5) 0.0319(5) 0.6624(2) 0.0214(15) Uani 1 1 d . . . . .
H32 H 0.230112 -0.034363 0.670775 0.026 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.2460(14) . ?
Ru1 P2 2.2475(17) . ?
Ru1 S3 2.3834(16) . ?
Ru1 S1 2.3924(16) . ?
Ru1 S2 2.4630(16) . ?
Ru1 S4 2.4826(13) . ?
S1 C1 1.686(6) . ?
S2 C1 1.683(6) . ?
C1 O1 1.344(6) . ?
O1 C2 1.463(7) . ?
C2 C3 1.487(8) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
S3 C4 1.697(5) . ?
S4 C4 1.678(6) . ?
C4 O2 1.339(6) . ?
O2 C5 1.455(7) . ?
C5 C6 1.497(7) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
P1 C7 1.813(6) . ?
P1 C27 1.831(6) . ?
P1 C21 1.833(5) . ?
C7 C8 1.334(7) . ?
C7 H7 0.95 . ?
C8 P2 1.819(5) . ?
C8 H8 0.95 . ?
P2 C15 1.828(6) . ?
P2 C9 1.829(6) . ?
C9 C10 1.384(7) . ?
C9 C14 1.405(8) . ?
C10 C11 1.384(7) . ?
C10 H10 0.95 . ?
C11 C12 1.375(8) . ?
C11 H11 0.95 . ?
C12 C13 1.376(8) . ?
C12 H12 0.95 . ?
C13 C14 1.384(8) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 C20 1.389(7) . ?
C15 C16 1.402(7) . ?
C16 C17 1.375(8) . ?
C16 H16 0.95 . ?
C17 C18 1.386(8) . ?
C17 H17 0.95 . ?
C18 C19 1.394(7) . ?
C18 H18 0.95 . ?
C19 C20 1.386(8) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C26 1.373(7) . ?
C21 C22 1.406(8) . ?
C22 C23 1.385(8) . ?
C22 H22 0.95 . ?
C23 C24 1.384(9) . ?
C23 H23 0.95 . ?
C24 C25 1.383(8) . ?
C24 H24 0.95 . ?
C25 C26 1.398(7) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C32 1.395(8) . ?
C27 C28 1.395(8) . ?
C28 C29 1.383(8) . ?
C28 H28 0.95 . ?
C29 C30 1.371(8) . ?
C29 H29 0.95 . ?
C30 C31 1.386(9) . ?
C30 H30 0.95 . ?
C31 C32 1.378(8) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?

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 84.62(5) . . ?
P1 Ru1 S3 96.66(5) . . ?
P2 Ru1 S3 92.36(6) . . ?
P1 Ru1 S1 93.49(5) . . ?
P2 Ru1 S1 95.75(6) . . ?
S3 Ru1 S1 167.55(5) . . ?
P1 Ru1 S2 91.57(5) . . ?
P2 Ru1 S2 167.10(6) . . ?
S3 Ru1 S2 100.34(6) . . ?
S1 Ru1 S2 72.13(5) . . ?
P1 Ru1 S4 168.37(6) . . ?
P2 Ru1 S4 94.51(5) . . ?
S3 Ru1 S4 71.77(5) . . ?
S1 Ru1 S4 98.13(5) . . ?
S2 Ru1 S4 91.67(5) . . ?
C1 S1 Ru1 86.9(2) . . ?
C1 S2 Ru1 84.7(2) . . ?
O1 C1 S2 126.0(5) . . ?
O1 C1 S1 117.9(4) . . ?
S2 C1 S1 116.1(3) . . ?
C1 O1 C2 118.1(5) . . ?
O1 C2 C3 106.7(5) . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S3 Ru1 87.6(2) . . ?
C4 S4 Ru1 84.76(18) . . ?
O2 C4 S4 120.3(4) . . ?
O2 C4 S3 124.2(4) . . ?
S4 C4 S3 115.5(3) . . ?
C4 O2 C5 117.2(4) . . ?
O2 C5 C6 107.0(4) . . ?
O2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 P1 C27 105.1(3) . . ?
C7 P1 C21 101.6(3) . . ?
C27 P1 C21 102.4(2) . . ?
C7 P1 Ru1 109.79(17) . . ?
C27 P1 Ru1 115.26(18) . . ?
C21 P1 Ru1 120.91(17) . . ?
C8 C7 P1 117.8(4) . . ?
C8 C7 H7 121.1 . . ?
P1 C7 H7 121.1 . . ?
C7 C8 P2 117.6(5) . . ?
C7 C8 H8 121.2 . . ?
P2 C8 H8 121.2 . . ?
C8 P2 C15 101.0(3) . . ?
C8 P2 C9 105.7(3) . . ?
C15 P2 C9 101.3(2) . . ?
C8 P2 Ru1 109.57(19) . . ?
C15 P2 Ru1 119.2(2) . . ?
C9 P2 Ru1 118.0(2) . . ?
C10 C9 C14 117.9(5) . . ?
C10 C9 P2 119.6(5) . . ?
C14 C9 P2 122.4(4) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 118.5(5) . . ?
C20 C15 P2 121.7(4) . . ?
C16 C15 P2 119.7(5) . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 118.9(6) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C26 C21 C22 118.6(5) . . ?
C26 C21 P1 121.2(4) . . ?
C22 C21 P1 120.2(4) . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
C21 C26 C25 121.2(6) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 117.5(6) . . ?
C32 C27 P1 122.5(5) . . ?
C28 C27 P1 119.9(4) . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.3(6) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 121.1(6) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S2 C1 O1 -178.1(5) . . . . ?
Ru1 S2 C1 S1 2.9(3) . . . . ?
Ru1 S1 C1 O1 177.9(4) . . . . ?
Ru1 S1 C1 S2 -3.0(3) . . . . ?
S2 C1 O1 C2 3.1(7) . . . . ?
S1 C1 O1 C2 -178.0(4) . . . . ?
C1 O1 C2 C3 -162.1(5) . . . . ?
Ru1 S4 C4 O2 -172.5(5) . . . . ?
Ru1 S4 C4 S3 6.0(3) . . . . ?
Ru1 S3 C4 O2 172.2(5) . . . . ?
Ru1 S3 C4 S4 -6.2(3) . . . . ?
S4 C4 O2 C5 169.1(4) . . . . ?
S3 C4 O2 C5 -9.2(8) . . . . ?
C4 O2 C5 C6 -165.0(5) . . . . ?
C27 P1 C7 C8 121.0(5) . . . . ?
C21 P1 C7 C8 -132.6(5) . . . . ?
Ru1 P1 C7 C8 -3.5(5) . . . . ?
P1 C7 C8 P2 -2.0(7) . . . . ?
C7 C8 P2 C15 -120.0(5) . . . . ?
C7 C8 P2 C9 134.8(5) . . . . ?
C7 C8 P2 Ru1 6.6(5) . . . . ?
C8 P2 C9 C10 -154.0(5) . . . . ?
C15 P2 C9 C10 101.0(5) . . . . ?
Ru1 P2 C9 C10 -31.1(5) . . . . ?
C8 P2 C9 C14 30.2(5) . . . . ?
C15 P2 C9 C14 -74.8(5) . . . . ?
Ru1 P2 C9 C14 153.1(4) . . . . ?
C14 C9 C10 C11 3.1(9) . . . . ?
P2 C9 C10 C11 -172.9(5) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C10 C11 C12 C13 -2.1(9) . . . . ?
C11 C12 C13 C14 3.1(9) . . . . ?
C12 C13 C14 C9 -1.0(9) . . . . ?
C10 C9 C14 C13 -2.0(9) . . . . ?
P2 C9 C14 C13 173.9(5) . . . . ?
C8 P2 C15 C20 27.9(6) . . . . ?
C9 P2 C15 C20 136.6(5) . . . . ?
Ru1 P2 C15 C20 -92.1(5) . . . . ?
C8 P2 C15 C16 -156.9(5) . . . . ?
C9 P2 C15 C16 -48.3(6) . . . . ?
Ru1 P2 C15 C16 83.1(5) . . . . ?
C20 C15 C16 C17 0.4(10) . . . . ?
P2 C15 C16 C17 -174.9(5) . . . . ?
C15 C16 C17 C18 0.2(10) . . . . ?
C16 C17 C18 C19 -1.0(10) . . . . ?
C17 C18 C19 C20 1.0(10) . . . . ?
C18 C19 C20 C15 -0.4(10) . . . . ?
C16 C15 C20 C19 -0.3(9) . . . . ?
P2 C15 C20 C19 174.9(5) . . . . ?
C7 P1 C21 C26 -150.7(4) . . . . ?
C27 P1 C21 C26 -42.2(5) . . . . ?
Ru1 P1 C21 C26 87.6(5) . . . . ?
C7 P1 C21 C22 30.3(5) . . . . ?
C27 P1 C21 C22 138.8(4) . . . . ?
Ru1 P1 C21 C22 -91.4(4) . . . . ?
C26 C21 C22 C23 1.0(8) . . . . ?
P1 C21 C22 C23 180.0(4) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C22 C23 C24 C25 -0.5(9) . . . . ?
C23 C24 C25 C26 2.0(9) . . . . ?
C22 C21 C26 C25 0.5(8) . . . . ?
P1 C21 C26 C25 -178.4(4) . . . . ?
C24 C25 C26 C21 -2.0(9) . . . . ?
C7 P1 C27 C32 14.1(5) . . . . ?
C21 P1 C27 C32 -91.7(5) . . . . ?
Ru1 P1 C27 C32 135.1(4) . . . . ?
C7 P1 C27 C28 -162.8(4) . . . . ?
C21 P1 C27 C28 91.4(5) . . . . ?
Ru1 P1 C27 C28 -41.8(5) . . . . ?
C32 C27 C28 C29 0.5(8) . . . . ?
P1 C27 C28 C29 177.5(4) . . . . ?
C27 C28 C29 C30 -1.1(9) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C29 C30 C31 C32 -0.7(9) . . . . ?
C30 C31 C32 C27 0.2(9) . . . . ?
C28 C27 C32 C31 -0.1(8) . . . . ?
P1 C27 C32 C31 -177.0(4) . . . . ?

####################################################################### 
# 
# 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_RuDPEphos
_audit_block_doi                 10.5517/ccdc.csd.cc20843k
_database_code_depnum_ccdc_archive 'CCDC 1854857'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-09T15:09:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H38 O3 P2 Ru S4'
_chemical_formula_sum            'C42 H38 O3 P2 Ru S4'
_chemical_formula_weight         881.97

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8511(6)
_cell_length_b                   11.1779(7)
_cell_length_c                   17.2512(10)
_cell_angle_alpha                82.595(4)
_cell_angle_beta                 73.977(3)
_cell_angle_gamma                73.322(3)
_cell_volume                     1923.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1849
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.95
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.914
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.957

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.010813
_diffrn_orient_matrix_ub_12      0.061486
_diffrn_orient_matrix_ub_13      0.04025
_diffrn_orient_matrix_ub_21      -0.090395
_diffrn_orient_matrix_ub_22      -0.010962
_diffrn_orient_matrix_ub_23      0.027606
_diffrn_orient_matrix_ub_31      0.039908
_diffrn_orient_matrix_ub_32      -0.069617
_diffrn_orient_matrix_ub_33      0.035578
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_number            35910
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             9179
_reflns_number_gt                7375
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9179
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.077
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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
S1 S 0.72051(6) 0.17264(5) 0.85883(3) 0.01309(13) Uani 1 1 d . . . . .
S2 S 0.74682(6) 0.41824(6) 0.80771(4) 0.01449(13) Uani 1 1 d . . . . .
C1 C 0.7791(2) 0.2917(2) 0.87106(14) 0.0154(5) Uani 1 1 d . . . . .
O1 O 0.84845(17) 0.29373(16) 0.92417(10) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.8851(3) 0.1799(3) 0.97317(15) 0.0236(6) Uani 1 1 d . . . . .
H2A H 0.94974 0.113249 0.938992 0.028 Uiso 1 1 calc R U . . .
H2B H 0.805635 0.150287 1.001276 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9463(3) 0.2123(3) 1.03351(17) 0.0356(8) Uani 1 1 d . . . . .
H3A H 0.879401 0.274359 1.069166 0.053 Uiso 1 1 calc R U . . .
H3B H 1.020953 0.246946 1.004844 0.053 Uiso 1 1 calc R U . . .
H3C H 0.978231 0.136754 1.065742 0.053 Uiso 1 1 calc R U . . .
S3 S 0.67981(6) 0.43045(5) 0.62293(3) 0.01306(13) Uani 1 1 d . . . . .
S4 S 0.88699(6) 0.22633(5) 0.65745(3) 0.01286(13) Uani 1 1 d . . . . .
C4 C 0.8372(2) 0.3421(2) 0.59056(14) 0.0130(5) Uani 1 1 d . . . . .
O2 O 0.90803(16) 0.36499(15) 0.51661(10) 0.0176(4) Uani 1 1 d . . . . .
C5 C 1.0301(2) 0.2712(2) 0.48238(14) 0.0177(5) Uani 1 1 d . . . . .
H5A H 1.040742 0.269925 0.423595 0.021 Uiso 1 1 calc R U . . .
H5B H 1.022947 0.187653 0.507042 0.021 Uiso 1 1 calc R U . . .
C6 C 1.1501(2) 0.2968(2) 0.49628(16) 0.0236(6) Uani 1 1 d . . . . .
H6A H 1.142354 0.293348 0.554441 0.035 Uiso 1 1 calc R U . . .
H6B H 1.156656 0.380132 0.472829 0.035 Uiso 1 1 calc R U . . .
H6C H 1.22996 0.233833 0.470672 0.035 Uiso 1 1 calc R U . . .
Ru1 Ru 0.66049(2) 0.29299(2) 0.74228(2) 0.00886(6) Uani 1 1 d . . . . .
C7 C 0.4210(2) 0.5478(2) 0.83336(13) 0.0106(5) Uani 1 1 d . . . . .
C8 C 0.4628(2) 0.5681(2) 0.89921(14) 0.0124(5) Uani 1 1 d . . . . .
H8 H 0.497846 0.498764 0.932023 0.015 Uiso 1 1 calc R U . . .
C9 C 0.4539(2) 0.6876(2) 0.91711(15) 0.0159(5) Uani 1 1 d . . . . .
H9 H 0.478888 0.700162 0.963467 0.019 Uiso 1 1 calc R U . . .
C10 C 0.4088(2) 0.7894(2) 0.86780(14) 0.0167(5) Uani 1 1 d . . . . .
H10 H 0.405785 0.871309 0.879103 0.02 Uiso 1 1 calc R U . . .
C11 C 0.3680(2) 0.7712(2) 0.80209(15) 0.0181(5) Uani 1 1 d . . . . .
H11 H 0.336297 0.840862 0.768388 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3734(2) 0.6516(2) 0.78520(14) 0.0153(5) Uani 1 1 d . . . . .
H12 H 0.344159 0.64019 0.740244 0.018 Uiso 1 1 calc R U . . .
C13 C 0.3145(2) 0.4159(2) 0.75175(13) 0.0102(5) Uani 1 1 d . . . . .
C14 C 0.1862(2) 0.4074(2) 0.78971(15) 0.0153(5) Uani 1 1 d . . . . .
H14 H 0.164396 0.383654 0.845685 0.018 Uiso 1 1 calc R U . . .
C15 C 0.0902(2) 0.4329(2) 0.74718(16) 0.0196(6) Uani 1 1 d . . . . .
H15 H 0.003441 0.425261 0.773922 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1191(2) 0.4698(2) 0.66568(15) 0.0192(6) Uani 1 1 d . . . . .
H16 H 0.052597 0.487275 0.636705 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2453(2) 0.4808(2) 0.62701(15) 0.0169(5) Uani 1 1 d . . . . .
H17 H 0.265566 0.507499 0.571496 0.02 Uiso 1 1 calc R U . . .
C18 C 0.3422(2) 0.4526(2) 0.66949(14) 0.0140(5) Uani 1 1 d . . . . .
H18 H 0.429353 0.458414 0.642186 0.017 Uiso 1 1 calc R U . . .
P1 P 0.44393(6) 0.38731(5) 0.80631(3) 0.00913(12) Uani 1 1 d . . . . .
C19 C 0.3682(2) 0.3151(2) 0.90429(13) 0.0105(5) Uani 1 1 d . . . . .
C20 C 0.2900(2) 0.3844(2) 0.97072(14) 0.0130(5) Uani 1 1 d . . . . .
H20 H 0.266003 0.473111 0.964466 0.016 Uiso 1 1 calc R U . . .
C21 C 0.2463(2) 0.3273(2) 1.04561(14) 0.0161(5) Uani 1 1 d . . . . .
H21 H 0.19287 0.376659 1.0898 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2811(2) 0.1978(2) 1.05573(14) 0.0167(5) Uani 1 1 d . . . . .
H22 H 0.255522 0.158301 1.107548 0.02 Uiso 1 1 calc R U . . .
C23 C 0.3531(2) 0.1262(2) 0.99012(14) 0.0140(5) Uani 1 1 d . . . . .
H23 H 0.375135 0.037478 0.996248 0.017 Uiso 1 1 calc R U . . .
C24 C 0.3927(2) 0.1854(2) 0.91549(13) 0.0109(5) Uani 1 1 d . . . . .
O3 O 0.45885(15) 0.10985(14) 0.85021(9) 0.0111(3) Uani 1 1 d . . . . .
C25 C 0.3822(2) 0.1127(2) 0.79686(14) 0.0108(5) Uani 1 1 d . . . . .
C26 C 0.2525(2) 0.1038(2) 0.82429(15) 0.0143(5) Uani 1 1 d . . . . .
H26 H 0.212554 0.098672 0.880613 0.017 Uiso 1 1 calc R U . . .
C27 C 0.1811(2) 0.1023(2) 0.76928(15) 0.0170(5) Uani 1 1 d . . . . .
H27 H 0.091165 0.098782 0.787592 0.02 Uiso 1 1 calc R U . . .
C28 C 0.2416(2) 0.1059(2) 0.68756(15) 0.0175(5) Uani 1 1 d . . . . .
H28 H 0.193483 0.103545 0.649652 0.021 Uiso 1 1 calc R U . . .
C29 C 0.3723(2) 0.1131(2) 0.66055(14) 0.0151(5) Uani 1 1 d . . . . .
H29 H 0.413267 0.113697 0.604246 0.018 Uiso 1 1 calc R U . . .
C30 C 0.4449(2) 0.1194(2) 0.71483(14) 0.0119(5) Uani 1 1 d . . . . .
P2 P 0.61517(6) 0.13687(5) 0.68773(4) 0.01050(13) Uani 1 1 d . . . . .
C31 C 0.6600(2) 0.1439(2) 0.57665(13) 0.0126(5) Uani 1 1 d . . . . .
C32 C 0.5834(2) 0.2343(2) 0.53322(14) 0.0162(5) Uani 1 1 d . . . . .
H32 H 0.502666 0.288248 0.561217 0.019 Uiso 1 1 calc R U . . .
C33 C 0.6235(3) 0.2466(2) 0.44924(15) 0.0203(6) Uani 1 1 d . . . . .
H33 H 0.568821 0.306843 0.420287 0.024 Uiso 1 1 calc R U . . .
C34 C 0.7424(3) 0.1714(2) 0.40814(15) 0.0211(6) Uani 1 1 d . . . . .
H34 H 0.770394 0.180504 0.350946 0.025 Uiso 1 1 calc R U . . .
C35 C 0.8209(2) 0.0828(2) 0.45043(15) 0.0187(5) Uani 1 1 d . . . . .
H35 H 0.903364 0.031757 0.422151 0.022 Uiso 1 1 calc R U . . .
C36 C 0.7800(2) 0.0679(2) 0.53368(14) 0.0154(5) Uani 1 1 d . . . . .
H36 H 0.833958 0.005434 0.561956 0.018 Uiso 1 1 calc R U . . .
C37 C 0.7055(2) -0.0259(2) 0.70954(13) 0.0130(5) Uani 1 1 d . . . . .
C38 C 0.6526(2) -0.1238(2) 0.70495(15) 0.0190(6) Uani 1 1 d . . . . .
H38 H 0.569734 -0.105735 0.691476 0.023 Uiso 1 1 calc R U . . .
C39 C 0.7191(3) -0.2475(2) 0.71976(15) 0.0228(6) Uani 1 1 d . . . . .
H39 H 0.681082 -0.313136 0.717285 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8400(3) -0.2743(2) 0.73797(14) 0.0226(6) Uani 1 1 d . . . . .
H40 H 0.885547 -0.358722 0.748177 0.027 Uiso 1 1 calc R U . . .
C41 C 0.8954(3) -0.1793(2) 0.74147(14) 0.0214(6) Uani 1 1 d . . . . .
H41 H 0.979841 -0.198658 0.753043 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8285(2) -0.0547(2) 0.72816(14) 0.0164(5) Uani 1 1 d . . . . .
H42 H 0.866567 0.010461 0.731753 0.02 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
S1 C1 1.688(3) . ?
S1 Ru1 2.4083(6) . ?
S2 C1 1.687(2) . ?
S2 Ru1 2.4198(6) . ?
C1 O1 1.343(3) . ?
O1 C2 1.452(3) . ?
C2 C3 1.507(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
S3 C4 1.689(2) . ?
S3 Ru1 2.4031(6) . ?
S4 C4 1.690(2) . ?
S4 Ru1 2.4458(6) . ?
C4 O2 1.331(3) . ?
O2 C5 1.460(3) . ?
C5 C6 1.497(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
Ru1 P1 2.3019(6) . ?
Ru1 P2 2.3118(7) . ?
C7 C12 1.396(3) . ?
C7 C8 1.400(3) . ?
C7 P1 1.842(2) . ?
C8 C9 1.380(3) . ?
C8 H8 0.95 . ?
C9 C10 1.385(3) . ?
C9 H9 0.95 . ?
C10 C11 1.382(3) . ?
C10 H10 0.95 . ?
C11 C12 1.386(3) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.390(3) . ?
C13 C18 1.399(3) . ?
C13 P1 1.832(2) . ?
C14 C15 1.380(3) . ?
C14 H14 0.95 . ?
C15 C16 1.388(3) . ?
C15 H15 0.95 . ?
C16 C17 1.380(3) . ?
C16 H16 0.95 . ?
C17 C18 1.384(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
P1 C19 1.856(2) . ?
C19 C24 1.395(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.95 . ?
C21 C22 1.388(3) . ?
C21 H21 0.95 . ?
C22 C23 1.385(3) . ?
C22 H22 0.95 . ?
C23 C24 1.385(3) . ?
C23 H23 0.95 . ?
C24 O3 1.395(3) . ?
O3 C25 1.393(3) . ?
C25 C26 1.384(3) . ?
C25 C30 1.393(3) . ?
C26 C27 1.385(3) . ?
C26 H26 0.95 . ?
C27 C28 1.382(3) . ?
C27 H27 0.95 . ?
C28 C29 1.388(3) . ?
C28 H28 0.95 . ?
C29 C30 1.399(3) . ?
C29 H29 0.95 . ?
C30 P2 1.838(2) . ?
P2 C31 1.839(2) . ?
P2 C37 1.849(2) . ?
C31 C32 1.393(3) . ?
C31 C36 1.401(3) . ?
C32 C33 1.394(3) . ?
C32 H32 0.95 . ?
C33 C34 1.379(4) . ?
C33 H33 0.95 . ?
C34 C35 1.382(3) . ?
C34 H34 0.95 . ?
C35 C36 1.384(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.392(3) . ?
C37 C42 1.397(3) . ?
C38 C39 1.392(3) . ?
C38 H38 0.95 . ?
C39 C40 1.373(4) . ?
C39 H39 0.95 . ?
C40 C41 1.378(4) . ?
C40 H40 0.95 . ?
C41 C42 1.396(3) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 Ru1 86.48(8) . . ?
C1 S2 Ru1 86.12(9) . . ?
O1 C1 S2 118.49(18) . . ?
O1 C1 S1 126.74(18) . . ?
S2 C1 S1 114.76(13) . . ?
C1 O1 C2 117.51(19) . . ?
O1 C2 C3 106.5(2) . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S3 Ru1 87.64(8) . . ?
C4 S4 Ru1 86.22(8) . . ?
O2 C4 S3 119.42(16) . . ?
O2 C4 S4 126.21(17) . . ?
S3 C4 S4 114.33(13) . . ?
C4 O2 C5 118.60(17) . . ?
O2 C5 C6 112.1(2) . . ?
O2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
O2 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 Ru1 P2 96.60(2) . . ?
P1 Ru1 S3 98.12(2) . . ?
P2 Ru1 S3 96.90(2) . . ?
P1 Ru1 S1 96.71(2) . . ?
P2 Ru1 S1 97.56(2) . . ?
S3 Ru1 S1 157.91(2) . . ?
P1 Ru1 S2 92.40(2) . . ?
P2 Ru1 S2 167.11(2) . . ?
S3 Ru1 S2 90.93(2) . . ?
S1 Ru1 S2 72.15(2) . . ?
P1 Ru1 S4 169.61(2) . . ?
P2 Ru1 S4 86.73(2) . . ?
S3 Ru1 S4 71.664(19) . . ?
S1 Ru1 S4 92.59(2) . . ?
S2 Ru1 S4 86.03(2) . . ?
C12 C7 C8 118.0(2) . . ?
C12 C7 P1 121.46(18) . . ?
C8 C7 P1 120.29(16) . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 117.8(2) . . ?
C14 C13 P1 122.43(17) . . ?
C18 C13 P1 119.71(17) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C13 P1 C7 99.86(10) . . ?
C13 P1 C19 102.21(10) . . ?
C7 P1 C19 101.81(10) . . ?
C13 P1 Ru1 119.20(8) . . ?
C7 P1 Ru1 112.84(7) . . ?
C19 P1 Ru1 118.06(7) . . ?
C24 C19 C20 116.6(2) . . ?
C24 C19 P1 120.23(17) . . ?
C20 C19 P1 123.14(17) . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C19 122.5(2) . . ?
C23 C24 O3 117.4(2) . . ?
C19 C24 O3 120.19(19) . . ?
C25 O3 C24 114.06(16) . . ?
C26 C25 O3 121.5(2) . . ?
C26 C25 C30 122.0(2) . . ?
O3 C25 C30 116.4(2) . . ?
C25 C26 C27 119.7(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 117.1(2) . . ?
C25 C30 P2 116.98(17) . . ?
C29 C30 P2 125.89(18) . . ?
C30 P2 C31 103.44(10) . . ?
C30 P2 C37 99.39(10) . . ?
C31 P2 C37 100.75(10) . . ?
C30 P2 Ru1 119.58(8) . . ?
C31 P2 Ru1 113.97(8) . . ?
C37 P2 Ru1 116.94(8) . . ?
C32 C31 C36 118.1(2) . . ?
C32 C31 P2 120.89(18) . . ?
C36 C31 P2 120.59(16) . . ?
C31 C32 C33 120.9(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 118.5(2) . . ?
C38 C37 P2 119.67(18) . . ?
C42 C37 P2 121.79(18) . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 119.9(2) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S2 C1 O1 172.57(18) . . . . ?
Ru1 S2 C1 S1 -6.49(12) . . . . ?
Ru1 S1 C1 O1 -172.4(2) . . . . ?
Ru1 S1 C1 S2 6.52(12) . . . . ?
S2 C1 O1 C2 -174.71(17) . . . . ?
S1 C1 O1 C2 4.2(3) . . . . ?
C1 O1 C2 C3 -173.3(2) . . . . ?
Ru1 S3 C4 O2 174.16(19) . . . . ?
Ru1 S3 C4 S4 -3.63(13) . . . . ?
Ru1 S4 C4 O2 -174.0(2) . . . . ?
Ru1 S4 C4 S3 3.57(12) . . . . ?
S3 C4 O2 C5 -165.51(17) . . . . ?
S4 C4 O2 C5 12.0(3) . . . . ?
C4 O2 C5 C6 -94.3(3) . . . . ?
C12 C7 C8 C9 1.6(3) . . . . ?
P1 C7 C8 C9 175.92(18) . . . . ?
C7 C8 C9 C10 -2.9(3) . . . . ?
C8 C9 C10 C11 2.3(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C7 -0.7(4) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
P1 C7 C12 C11 -174.03(18) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
P1 C13 C14 C15 178.17(19) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C16 C17 C18 C13 -1.5(4) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
P1 C13 C18 C17 -176.94(18) . . . . ?
C14 C13 P1 C7 -91.9(2) . . . . ?
C18 C13 P1 C7 85.4(2) . . . . ?
C14 C13 P1 C19 12.6(2) . . . . ?
C18 C13 P1 C19 -170.11(19) . . . . ?
C14 C13 P1 Ru1 144.79(17) . . . . ?
C18 C13 P1 Ru1 -37.9(2) . . . . ?
C12 C7 P1 C13 -29.3(2) . . . . ?
C8 C7 P1 C13 156.59(18) . . . . ?
C12 C7 P1 C19 -134.14(19) . . . . ?
C8 C7 P1 C19 51.8(2) . . . . ?
C12 C7 P1 Ru1 98.30(18) . . . . ?
C8 C7 P1 Ru1 -75.77(19) . . . . ?
C13 P1 C19 C24 92.57(19) . . . . ?
C7 P1 C19 C24 -164.47(18) . . . . ?
Ru1 P1 C19 C24 -40.4(2) . . . . ?
C13 P1 C19 C20 -90.1(2) . . . . ?
C7 P1 C19 C20 12.9(2) . . . . ?
Ru1 P1 C19 C20 136.98(17) . . . . ?
C24 C19 C20 C21 4.3(3) . . . . ?
P1 C19 C20 C21 -173.11(18) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -3.4(4) . . . . ?
C21 C22 C23 C24 1.8(4) . . . . ?
C22 C23 C24 C19 3.1(4) . . . . ?
C22 C23 C24 O3 -176.66(19) . . . . ?
C20 C19 C24 C23 -6.0(3) . . . . ?
P1 C19 C24 C23 171.47(18) . . . . ?
C20 C19 C24 O3 173.72(19) . . . . ?
P1 C19 C24 O3 -8.8(3) . . . . ?
C23 C24 O3 C25 106.2(2) . . . . ?
C19 C24 O3 C25 -73.6(2) . . . . ?
C24 O3 C25 C26 -45.4(3) . . . . ?
C24 O3 C25 C30 137.3(2) . . . . ?
O3 C25 C26 C27 -177.6(2) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C25 C26 C27 C28 1.9(3) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C26 C25 C30 C29 -1.8(3) . . . . ?
O3 C25 C30 C29 175.46(19) . . . . ?
C26 C25 C30 P2 177.76(17) . . . . ?
O3 C25 C30 P2 -4.9(3) . . . . ?
C28 C29 C30 C25 2.7(3) . . . . ?
C28 C29 C30 P2 -176.82(18) . . . . ?
C25 C30 P2 C31 -179.33(17) . . . . ?
C29 C30 P2 C31 0.2(2) . . . . ?
C25 C30 P2 C37 77.14(19) . . . . ?
C29 C30 P2 C37 -103.3(2) . . . . ?
C25 C30 P2 Ru1 -51.31(19) . . . . ?
C29 C30 P2 Ru1 128.24(19) . . . . ?
C30 P2 C31 C32 57.1(2) . . . . ?
C37 P2 C31 C32 159.6(2) . . . . ?
Ru1 P2 C31 C32 -74.3(2) . . . . ?
C30 P2 C31 C36 -130.2(2) . . . . ?
C37 P2 C31 C36 -27.7(2) . . . . ?
Ru1 P2 C31 C36 98.36(19) . . . . ?
C36 C31 C32 C33 1.5(4) . . . . ?
P2 C31 C32 C33 174.39(19) . . . . ?
C31 C32 C33 C34 -2.0(4) . . . . ?
C32 C33 C34 C35 0.8(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 C31 -1.3(4) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
P2 C31 C36 C35 -172.75(19) . . . . ?
C30 P2 C37 C38 26.8(2) . . . . ?
C31 P2 C37 C38 -78.9(2) . . . . ?
Ru1 P2 C37 C38 156.99(17) . . . . ?
C30 P2 C37 C42 -155.31(19) . . . . ?
C31 P2 C37 C42 99.0(2) . . . . ?
Ru1 P2 C37 C42 -25.1(2) . . . . ?
C42 C37 C38 C39 1.0(4) . . . . ?
P2 C37 C38 C39 178.98(19) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C40 C41 C42 1.2(4) . . . . ?
C40 C41 C42 C37 -1.3(4) . . . . ?
C38 C37 C42 C41 0.1(3) . . . . ?
P2 C37 C42 C41 -177.78(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18 S3 0.95 2.58 3.469(2) 156.8 . yes
C42 H42 S1 0.95 2.84 3.350(3) 114.7 . yes
C42 H42 S4 0.95 2.62 3.389(3) 138.3 . yes
C18 H18 S3 0.95 2.58 3.469(2) 156.8 . yes
C42 H42 S1 0.95 2.84 3.350(3) 114.7 . yes
C42 H42 S4 0.95 2.62 3.389(3) 138.3 . yes

####################################################################### 
# 
# 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_Ru(SSCOEt)2(dppb)
_audit_block_doi                 10.5517/ccdc.csd.cc20845m
_database_code_depnum_ccdc_archive 'CCDC 1854859'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-13T10:59:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C34 H38 O2 P2 Ru S4'
_chemical_formula_sum            'C34 H38 O2 P2 Ru S4'
_chemical_formula_weight         769.89

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   12.8809(10)
_cell_length_b                   16.5329(11)
_cell_length_c                   16.3601(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.668(3)
_cell_angle_gamma                90
_cell_volume                     3354.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1966
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.09
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.875
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.92

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.028908
_diffrn_orient_matrix_ub_12      -0.055925
_diffrn_orient_matrix_ub_13      -0.01469
_diffrn_orient_matrix_ub_21      -0.050644
_diffrn_orient_matrix_ub_22      0.007699
_diffrn_orient_matrix_ub_23      0.036317
_diffrn_orient_matrix_ub_31      -0.055865
_diffrn_orient_matrix_ub_32      0.02196
_diffrn_orient_matrix_ub_33      -0.050144
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_number            41282
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         28.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             8244
_reflns_number_gt                6907
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+0.6678P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8244
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.60431(2) 0.26625(2) 0.41963(2) 0.01048(5) Uani 1 1 d . . . . .
S1 S 0.50991(4) 0.14397(3) 0.36715(3) 0.01450(11) Uani 1 1 d . . . . .
S2 S 0.68098(4) 0.21023(3) 0.30951(3) 0.01455(11) Uani 1 1 d . . . . .
C1 C 0.58394(15) 0.13872(12) 0.29627(12) 0.0136(4) Uani 1 1 d . . . . .
O1 O 0.56205(11) 0.08159(9) 0.23676(8) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.62951(17) 0.07757(14) 0.17762(13) 0.0203(5) Uani 1 1 d . . . . .
H2A H 0.697586 0.048602 0.203976 0.024 Uiso 1 1 calc R U . . .
H2B H 0.647274 0.132718 0.162037 0.024 Uiso 1 1 calc R U . . .
C3 C 0.56594(19) 0.03306(15) 0.10056(13) 0.0266(5) Uani 1 1 d . . . . .
H3A H 0.548523 -0.021233 0.116932 0.04 Uiso 1 1 calc R U . . .
H3B H 0.608618 0.028746 0.059409 0.04 Uiso 1 1 calc R U . . .
H3C H 0.499075 0.062561 0.074909 0.04 Uiso 1 1 calc R U . . .
S3 S 0.68740(4) 0.39684(3) 0.42243(3) 0.01454(11) Uani 1 1 d . . . . .
S4 S 0.49250(4) 0.34969(3) 0.30330(3) 0.01456(11) Uani 1 1 d . . . . .
C4 C 0.58885(15) 0.42031(12) 0.33370(12) 0.0139(4) Uani 1 1 d . . . . .
O2 O 0.59484(11) 0.49082(9) 0.29541(8) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.51852(18) 0.50516(14) 0.21271(13) 0.0225(5) Uani 1 1 d . . . . .
H5A H 0.443622 0.498966 0.21676 0.027 Uiso 1 1 calc R U . . .
H5B H 0.530544 0.465789 0.170589 0.027 Uiso 1 1 calc R U . . .
C6 C 0.53659(17) 0.59006(13) 0.18602(14) 0.0225(5) Uani 1 1 d . . . . .
H6A H 0.513872 0.62877 0.223158 0.034 Uiso 1 1 calc R U . . .
H6B H 0.494337 0.598777 0.127186 0.034 Uiso 1 1 calc R U . . .
H6C H 0.613307 0.597862 0.190348 0.034 Uiso 1 1 calc R U . . .
C7 C 0.75236(15) 0.10072(12) 0.53406(12) 0.0148(4) Uani 1 1 d . . . . .
C8 C 0.72450(16) 0.05676(13) 0.59787(13) 0.0189(5) Uani 1 1 d . . . . .
H8 H 0.699254 0.084377 0.639688 0.023 Uiso 1 1 calc R U . . .
C9 C 0.73337(17) -0.02705(14) 0.60077(15) 0.0253(5) Uani 1 1 d . . . . .
H9 H 0.713022 -0.056278 0.644003 0.03 Uiso 1 1 calc R U . . .
C10 C 0.77144(17) -0.06812(14) 0.54145(15) 0.0266(6) Uani 1 1 d . . . . .
H10 H 0.777241 -0.125411 0.543664 0.032 Uiso 1 1 calc R U . . .
C11 C 0.80111(18) -0.02536(14) 0.47874(15) 0.0256(5) Uani 1 1 d . . . . .
H11 H 0.828595 -0.053257 0.438298 0.031 Uiso 1 1 calc R U . . .
C12 C 0.79090(17) 0.05795(13) 0.47469(14) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.810454 0.086574 0.43073 0.025 Uiso 1 1 calc R U . . .
C13 C 0.87895(15) 0.23393(12) 0.51779(12) 0.0137(4) Uani 1 1 d . . . . .
C14 C 0.96666(16) 0.20552(13) 0.58177(13) 0.0176(5) Uani 1 1 d . . . . .
H14 H 0.954026 0.17678 0.628449 0.021 Uiso 1 1 calc R U . . .
C15 C 1.07140(17) 0.21848(13) 0.57839(14) 0.0203(5) Uani 1 1 d . . . . .
H15 H 1.129949 0.198906 0.622626 0.024 Uiso 1 1 calc R U . . .
C16 C 1.09120(17) 0.26010(13) 0.51037(14) 0.0199(5) Uani 1 1 d . . . . .
H16 H 1.163113 0.269164 0.507882 0.024 Uiso 1 1 calc R U . . .
C17 C 1.00542(16) 0.28818(13) 0.44643(14) 0.0191(5) Uani 1 1 d . . . . .
H17 H 1.018384 0.316189 0.399445 0.023 Uiso 1 1 calc R U . . .
C18 C 0.90003(16) 0.27566(13) 0.45044(13) 0.0161(4) Uani 1 1 d . . . . .
H18 H 0.841738 0.295982 0.406467 0.019 Uiso 1 1 calc R U . . .
P1 P 0.74075(4) 0.21115(3) 0.52395(3) 0.01200(11) Uani 1 1 d . . . . .
C19 C 0.74787(16) 0.24176(13) 0.63283(12) 0.0147(4) Uani 1 1 d . . . . .
H19A H 0.683762 0.220459 0.64812 0.018 Uiso 1 1 calc R U . . .
H19B H 0.812446 0.216806 0.671643 0.018 Uiso 1 1 calc R U . . .
C20 C 0.75318(15) 0.33400(13) 0.64673(13) 0.0179(5) Uani 1 1 d . . . . .
H20A H 0.814526 0.346443 0.696392 0.022 Uiso 1 1 calc R U . . .
H20B H 0.767693 0.360154 0.596499 0.022 Uiso 1 1 calc R U . . .
C21 C 0.65058(16) 0.37074(13) 0.66134(12) 0.0178(5) Uani 1 1 d . . . . .
H21A H 0.670452 0.42285 0.691294 0.021 Uiso 1 1 calc R U . . .
H21B H 0.625652 0.33446 0.700309 0.021 Uiso 1 1 calc R U . . .
C22 C 0.55410(16) 0.38653(13) 0.58369(12) 0.0159(4) Uani 1 1 d . . . . .
H22A H 0.574238 0.43145 0.550984 0.019 Uiso 1 1 calc R U . . .
H22B H 0.493522 0.405969 0.604964 0.019 Uiso 1 1 calc R U . . .
P2 P 0.50303(4) 0.30315(3) 0.50903(3) 0.01197(11) Uani 1 1 d . . . . .
C23 C 0.46088(16) 0.22907(13) 0.57772(12) 0.0142(4) Uani 1 1 d . . . . .
C24 C 0.48492(15) 0.14744(13) 0.57519(12) 0.0150(4) Uani 1 1 d . . . . .
H24 H 0.523073 0.128956 0.53654 0.018 Uiso 1 1 calc R U . . .
C25 C 0.45397(16) 0.09221(13) 0.62843(13) 0.0192(5) Uani 1 1 d . . . . .
H25 H 0.470943 0.036506 0.625956 0.023 Uiso 1 1 calc R U . . .
C26 C 0.39846(16) 0.11863(14) 0.68492(13) 0.0200(5) Uani 1 1 d . . . . .
H26 H 0.378082 0.08125 0.721893 0.024 Uiso 1 1 calc R U . . .
C27 C 0.37271(16) 0.19972(14) 0.68738(13) 0.0200(5) Uani 1 1 d . . . . .
H27 H 0.33417 0.21788 0.725894 0.024 Uiso 1 1 calc R U . . .
C28 C 0.40291(16) 0.25458(13) 0.63390(13) 0.0172(5) Uani 1 1 d . . . . .
H28 H 0.384008 0.30999 0.635491 0.021 Uiso 1 1 calc R U . . .
C29 C 0.36906(15) 0.34044(13) 0.44983(12) 0.0142(4) Uani 1 1 d . . . . .
C30 C 0.30480(16) 0.28979(14) 0.38828(13) 0.0178(5) Uani 1 1 d . . . . .
H30 H 0.328153 0.236218 0.381941 0.021 Uiso 1 1 calc R U . . .
C31 C 0.20738(16) 0.31676(15) 0.33635(13) 0.0211(5) Uani 1 1 d . . . . .
H31 H 0.164446 0.281468 0.294955 0.025 Uiso 1 1 calc R U . . .
C32 C 0.17223(16) 0.39444(14) 0.34426(13) 0.0218(5) Uani 1 1 d . . . . .
H32 H 0.107028 0.413598 0.306853 0.026 Uiso 1 1 calc R U . . .
C33 C 0.23260(17) 0.44390(14) 0.40692(14) 0.0241(5) Uani 1 1 d . . . . .
H33 H 0.207232 0.496599 0.414383 0.029 Uiso 1 1 calc R U . . .
C34 C 0.33086(16) 0.41726(13) 0.45964(13) 0.0201(5) Uani 1 1 d . . . . .
H34 H 0.371871 0.452033 0.502566 0.024 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.2827(5) . ?
Ru1 P2 2.2901(6) . ?
Ru1 S1 2.3956(5) . ?
Ru1 S3 2.4047(6) . ?
Ru1 S2 2.4575(6) . ?
Ru1 S4 2.4737(5) . ?
S1 C1 1.691(2) . ?
S2 C1 1.691(2) . ?
C1 O1 1.331(2) . ?
O1 C2 1.466(3) . ?
C2 C3 1.498(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
S3 C4 1.6953(19) . ?
S4 C4 1.679(2) . ?
C4 O2 1.335(2) . ?
O2 C5 1.461(2) . ?
C5 C6 1.507(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.396(3) . ?
C7 C12 1.396(3) . ?
C7 P1 1.836(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.95 . ?
C9 C10 1.378(3) . ?
C9 H9 0.95 . ?
C10 C11 1.382(3) . ?
C10 H10 0.95 . ?
C11 C12 1.383(3) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C18 1.388(3) . ?
C13 C14 1.398(3) . ?
C13 P1 1.849(2) . ?
C14 C15 1.382(3) . ?
C14 H14 0.95 . ?
C15 C16 1.389(3) . ?
C15 H15 0.95 . ?
C16 C17 1.381(3) . ?
C16 H16 0.95 . ?
C17 C18 1.392(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
P1 C19 1.830(2) . ?
C19 C20 1.541(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.531(3) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.541(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 P2 1.841(2) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
P2 C23 1.840(2) . ?
P2 C29 1.842(2) . ?
C23 C24 1.388(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.392(3) . ?
C24 H24 0.95 . ?
C25 C26 1.383(3) . ?
C25 H25 0.95 . ?
C26 C27 1.384(3) . ?
C26 H26 0.95 . ?
C27 C28 1.387(3) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C34 1.387(3) . ?
C29 C30 1.397(3) . ?
C30 C31 1.385(3) . ?
C30 H30 0.95 . ?
C31 C32 1.380(3) . ?
C31 H31 0.95 . ?
C32 C33 1.376(3) . ?
C32 H32 0.95 . ?
C33 C34 1.396(3) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?

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 94.888(19) . . ?
P1 Ru1 S1 98.336(19) . . ?
P2 Ru1 S1 97.595(19) . . ?
P1 Ru1 S3 95.465(19) . . ?
P2 Ru1 S3 94.36(2) . . ?
S1 Ru1 S3 160.863(18) . . ?
P1 Ru1 S2 90.976(19) . . ?
P2 Ru1 S2 168.418(18) . . ?
S1 Ru1 S2 71.627(18) . . ?
S3 Ru1 S2 95.016(19) . . ?
P1 Ru1 S4 165.57(2) . . ?
P2 Ru1 S4 91.666(19) . . ?
S1 Ru1 S4 93.506(18) . . ?
S3 Ru1 S4 71.191(17) . . ?
S2 Ru1 S4 84.944(18) . . ?
C1 S1 Ru1 87.90(7) . . ?
C1 S2 Ru1 85.87(7) . . ?
O1 C1 S1 119.39(15) . . ?
O1 C1 S2 126.37(16) . . ?
S1 C1 S2 114.24(11) . . ?
C1 O1 C2 117.95(16) . . ?
O1 C2 C3 106.92(17) . . ?
O1 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S3 Ru1 87.86(7) . . ?
C4 S4 Ru1 85.97(7) . . ?
O2 C4 S4 126.87(14) . . ?
O2 C4 S3 118.47(14) . . ?
S4 C4 S3 114.66(12) . . ?
C4 O2 C5 117.79(15) . . ?
O2 C5 C6 107.55(16) . . ?
O2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 117.9(2) . . ?
C8 C7 P1 123.64(17) . . ?
C12 C7 P1 118.46(16) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C18 C13 C14 118.02(19) . . ?
C18 C13 P1 122.85(15) . . ?
C14 C13 P1 119.09(16) . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.09(19) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.92(19) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C19 P1 C7 101.88(9) . . ?
C19 P1 C13 101.59(9) . . ?
C7 P1 C13 98.70(9) . . ?
C19 P1 Ru1 116.32(7) . . ?
C7 P1 Ru1 119.46(6) . . ?
C13 P1 Ru1 115.86(7) . . ?
C20 C19 P1 113.95(14) . . ?
C20 C19 H19A 108.8 . . ?
P1 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
P1 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 114.21(17) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 118.47(17) . . ?
C20 C21 H21A 107.7 . . ?
C22 C21 H21A 107.7 . . ?
C20 C21 H21B 107.7 . . ?
C22 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22 P2 118.96(15) . . ?
C21 C22 H22A 107.6 . . ?
P2 C22 H22A 107.6 . . ?
C21 C22 H22B 107.6 . . ?
P2 C22 H22B 107.6 . . ?
H22A C22 H22B 107 . . ?
C23 P2 C22 101.81(9) . . ?
C23 P2 C29 98.90(9) . . ?
C22 P2 C29 102.38(9) . . ?
C23 P2 Ru1 121.70(7) . . ?
C22 P2 Ru1 117.39(7) . . ?
C29 P2 Ru1 111.58(7) . . ?
C24 C23 C28 118.46(19) . . ?
C24 C23 P2 121.60(16) . . ?
C28 C23 P2 119.94(16) . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 118.22(18) . . ?
C34 C29 P2 123.84(15) . . ?
C30 C29 P2 117.85(16) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 119.29(19) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 120.5(2) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 O1 -173.94(15) . . . . ?
Ru1 S1 C1 S2 5.69(10) . . . . ?
Ru1 S2 C1 O1 174.04(17) . . . . ?
Ru1 S2 C1 S1 -5.55(10) . . . . ?
S1 C1 O1 C2 -178.55(14) . . . . ?
S2 C1 O1 C2 1.9(3) . . . . ?
C1 O1 C2 C3 -158.74(18) . . . . ?
Ru1 S4 C4 O2 174.62(19) . . . . ?
Ru1 S4 C4 S3 -5.16(11) . . . . ?
Ru1 S3 C4 O2 -174.50(16) . . . . ?
Ru1 S3 C4 S4 5.30(11) . . . . ?
S4 C4 O2 C5 -8.4(3) . . . . ?
S3 C4 O2 C5 171.32(15) . . . . ?
C4 O2 C5 C6 176.22(18) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
P1 C7 C8 C9 178.74(15) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C7 1.0(3) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
P1 C7 C12 C11 -179.77(16) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
P1 C13 C14 C15 177.64(17) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
P1 C13 C18 C17 -176.94(16) . . . . ?
C16 C17 C18 C13 -0.9(3) . . . . ?
C8 C7 P1 C19 24.30(18) . . . . ?
C12 C7 P1 C19 -155.86(15) . . . . ?
C8 C7 P1 C13 128.18(17) . . . . ?
C12 C7 P1 C13 -51.98(17) . . . . ?
C8 C7 P1 Ru1 -105.43(16) . . . . ?
C12 C7 P1 Ru1 74.41(16) . . . . ?
C18 C13 P1 C19 -132.62(18) . . . . ?
C14 C13 P1 C19 49.89(18) . . . . ?
C18 C13 P1 C7 123.26(18) . . . . ?
C14 C13 P1 C7 -54.24(18) . . . . ?
C18 C13 P1 Ru1 -5.6(2) . . . . ?
C14 C13 P1 Ru1 176.93(14) . . . . ?
C7 P1 C19 C20 173.36(14) . . . . ?
C13 P1 C19 C20 71.76(16) . . . . ?
Ru1 P1 C19 C20 -54.98(16) . . . . ?
P1 C19 C20 C21 109.40(17) . . . . ?
C19 C20 C21 C22 -79.7(2) . . . . ?
C20 C21 C22 P2 53.0(2) . . . . ?
C21 C22 P2 C23 61.40(18) . . . . ?
C21 C22 P2 C29 163.39(16) . . . . ?
C21 C22 P2 Ru1 -74.08(17) . . . . ?
C22 P2 C23 C24 -135.83(16) . . . . ?
C29 P2 C23 C24 119.43(17) . . . . ?
Ru1 P2 C23 C24 -2.86(19) . . . . ?
C22 P2 C23 C28 44.41(17) . . . . ?
C29 P2 C23 C28 -60.34(17) . . . . ?
Ru1 P2 C23 C28 177.37(12) . . . . ?
C28 C23 C24 C25 -1.2(3) . . . . ?
P2 C23 C24 C25 179.01(14) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C23 -0.9(3) . . . . ?
C24 C23 C28 C27 1.7(3) . . . . ?
P2 C23 C28 C27 -178.55(15) . . . . ?
C23 P2 C29 C34 109.97(19) . . . . ?
C22 P2 C29 C34 5.7(2) . . . . ?
Ru1 P2 C29 C34 -120.69(17) . . . . ?
C23 P2 C29 C30 -73.63(18) . . . . ?
C22 P2 C29 C30 -177.90(17) . . . . ?
Ru1 P2 C29 C30 55.71(17) . . . . ?
C34 C29 C30 C31 2.4(3) . . . . ?
P2 C29 C30 C31 -174.24(16) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C31 C32 C33 -2.9(3) . . . . ?
C31 C32 C33 C34 2.9(3) . . . . ?
C30 C29 C34 C33 -2.4(3) . . . . ?
P2 C29 C34 C33 173.97(17) . . . . ?
C32 C33 C34 C29 -0.2(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_Rudpppe
_audit_block_doi                 10.5517/ccdc.csd.cc20840g
_database_code_depnum_ccdc_archive 'CCDC 1854854'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-06T13:04:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C35 H40 O2 P2 Ru S4'
_chemical_formula_sum            'C35 H40 O2 P2 Ru S4'
_chemical_formula_weight         783.92

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3144(3)
_cell_length_b                   11.4472(3)
_cell_length_c                   13.6613(4)
_cell_angle_alpha                94.926(2)
_cell_angle_beta                 93.661(2)
_cell_angle_gamma                97.305(2)
_cell_volume                     1743.53(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4368
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.91
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.961

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.077
_diffrn_reflns_number            19804
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6359
_reflns_number_gt                4628
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+1.8020P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6359
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.75073(3) 0.72132(3) 0.20737(2) 0.01126(10) Uani 1 1 d . . . . .
S1 S 0.72184(9) 0.87072(8) 0.09676(7) 0.0158(2) Uani 1 1 d . . . . .
S2 S 0.61295(9) 0.63013(8) 0.06796(7) 0.0152(2) Uani 1 1 d . . . . .
C1 C 0.6252(4) 0.7655(3) 0.0281(3) 0.0175(10) Uani 1 1 d . . . . .
O1 O 0.5650(2) 0.7960(2) -0.05080(19) 0.0195(7) Uani 1 1 d . . . . .
C2 C 0.4719(4) 0.7099(3) -0.1032(3) 0.0187(10) Uani 1 1 d . . . . .
H2A H 0.418142 0.673752 -0.05642 0.022 Uiso 1 1 calc R U . . .
H2B H 0.507417 0.646356 -0.139938 0.022 Uiso 1 1 calc R U . . .
C3 C 0.4042(4) 0.7759(4) -0.1728(3) 0.0273(11) Uani 1 1 d . . . . .
H3A H 0.457883 0.808999 -0.219885 0.041 Uiso 1 1 calc R U . . .
H3B H 0.371911 0.840176 -0.13557 0.041 Uiso 1 1 calc R U . . .
H3C H 0.338325 0.721797 -0.208451 0.041 Uiso 1 1 calc R U . . .
S3 S 0.75286(9) 0.53625(8) 0.27450(7) 0.0154(2) Uani 1 1 d . . . . .
S4 S 0.89666(9) 0.61378(8) 0.12328(7) 0.0157(2) Uani 1 1 d . . . . .
O2 O 0.8905(2) 0.3976(2) 0.1909(2) 0.0203(7) Uani 1 1 d . . . . .
C4 C 0.8529(4) 0.5042(3) 0.1941(3) 0.0160(9) Uani 1 1 d . . . . .
C5 C 0.9815(4) 0.3742(4) 0.1252(3) 0.0275(11) Uani 1 1 d . . . . .
H5A H 1.054112 0.432256 0.142082 0.033 Uiso 1 1 calc R U . . .
H5B H 0.952392 0.380937 0.056311 0.033 Uiso 1 1 calc R U . . .
C6 C 1.0095(5) 0.2519(4) 0.1363(4) 0.0480(16) Uani 1 1 d . . . . .
H6A H 0.936715 0.19542 0.120976 0.072 Uiso 1 1 calc R U . . .
H6B H 1.040571 0.246932 0.204268 0.072 Uiso 1 1 calc R U . . .
H6C H 1.069705 0.233162 0.091078 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4520(4) 0.7131(3) 0.2273(3) 0.0150(9) Uani 1 1 d . . . . .
C8 C 0.3861(4) 0.7769(4) 0.1656(3) 0.0206(10) Uani 1 1 d . . . . .
H8 H 0.409893 0.85921 0.163248 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2867(4) 0.7208(4) 0.1080(3) 0.0226(10) Uani 1 1 d . . . . .
H9 H 0.242051 0.764846 0.066888 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2518(4) 0.6009(4) 0.1101(3) 0.0260(11) Uani 1 1 d . . . . .
H10 H 0.184388 0.562334 0.06947 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3159(4) 0.5367(4) 0.1718(3) 0.0217(10) Uani 1 1 d . . . . .
H11 H 0.291895 0.454403 0.173829 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4134(4) 0.5925(3) 0.2294(3) 0.0175(10) Uani 1 1 d . . . . .
H12 H 0.456036 0.548243 0.271807 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5757(4) 0.7221(3) 0.4151(3) 0.0143(9) Uani 1 1 d . . . . .
C14 C 0.4665(4) 0.7163(3) 0.4575(3) 0.0159(9) Uani 1 1 d . . . . .
H14 H 0.398662 0.737259 0.421884 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4562(4) 0.6803(3) 0.5508(3) 0.0224(10) Uani 1 1 d . . . . .
H15 H 0.380938 0.674676 0.578318 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5544(4) 0.6525(3) 0.6043(3) 0.0241(11) Uani 1 1 d . . . . .
H16 H 0.547153 0.630321 0.669283 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6632(4) 0.6566(3) 0.5637(3) 0.0223(10) Uani 1 1 d . . . . .
H17 H 0.730729 0.636839 0.600569 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6738(4) 0.6897(3) 0.4694(3) 0.0166(9) Uani 1 1 d . . . . .
H18 H 0.748389 0.69049 0.441018 0.02 Uiso 1 1 calc R U . . .
P1 P 0.59442(9) 0.77736(8) 0.29388(8) 0.0124(2) Uani 1 1 d . . . . .
C19 C 0.5600(4) 0.9318(3) 0.3214(3) 0.0166(9) Uani 1 1 d . . . . .
H19A H 0.579575 0.975594 0.263882 0.02 Uiso 1 1 calc R U . . .
H19B H 0.472618 0.927426 0.326097 0.02 Uiso 1 1 calc R U . . .
C20 C 0.6214(4) 1.0071(3) 0.4142(3) 0.0164(9) Uani 1 1 d . . . . .
H20A H 0.562147 1.052423 0.444732 0.02 Uiso 1 1 calc R U . . .
H20B H 0.646391 0.953133 0.462178 0.02 Uiso 1 1 calc R U . . .
C21 C 0.7309(4) 1.0941(3) 0.3961(3) 0.0164(9) Uani 1 1 d . . . . .
H21A H 0.70386 1.157662 0.359059 0.02 Uiso 1 1 calc R U . . .
H21B H 0.769075 1.131125 0.460467 0.02 Uiso 1 1 calc R U . . .
C22 C 0.8233(4) 1.0378(3) 0.3397(3) 0.0170(10) Uani 1 1 d . . . . .
H22A H 0.889478 1.09963 0.329049 0.02 Uiso 1 1 calc R U . . .
H22B H 0.786391 1.003047 0.274264 0.02 Uiso 1 1 calc R U . . .
C23 C 0.8739(4) 0.9410(3) 0.3939(3) 0.0167(9) Uani 1 1 d . . . . .
H23A H 0.814939 0.908534 0.438346 0.02 Uiso 1 1 calc R U . . .
H23B H 0.947399 0.975913 0.43473 0.02 Uiso 1 1 calc R U . . .
P2 P 0.90851(9) 0.82186(8) 0.30777(8) 0.0123(2) Uani 1 1 d . . . . .
C24 C 0.9969(3) 0.7370(3) 0.3866(3) 0.0138(9) Uani 1 1 d . . . . .
C25 C 1.0811(4) 0.6729(3) 0.3442(3) 0.0170(10) Uani 1 1 d . . . . .
H25 H 1.093665 0.675737 0.276301 0.02 Uiso 1 1 calc R U . . .
C26 C 1.1460(4) 0.6056(3) 0.4008(3) 0.0190(10) Uani 1 1 d . . . . .
H26 H 1.203073 0.562535 0.371302 0.023 Uiso 1 1 calc R U . . .
C27 C 1.1295(4) 0.5996(3) 0.4992(3) 0.0230(11) Uani 1 1 d . . . . .
H27 H 1.173452 0.551449 0.536836 0.028 Uiso 1 1 calc R U . . .
C28 C 1.0487(4) 0.6640(3) 0.5427(3) 0.0198(10) Uani 1 1 d . . . . .
H28 H 1.038124 0.661338 0.610931 0.024 Uiso 1 1 calc R U . . .
C29 C 0.9826(4) 0.7328(3) 0.4872(3) 0.0163(9) Uani 1 1 d . . . . .
H29 H 0.927404 0.77724 0.517891 0.02 Uiso 1 1 calc R U . . .
C30 C 1.0313(3) 0.9027(3) 0.2486(3) 0.0152(9) Uani 1 1 d . . . . .
C31 C 1.0290(4) 0.9089(3) 0.1472(3) 0.0163(9) Uani 1 1 d . . . . .
H31 H 0.963073 0.86833 0.105925 0.02 Uiso 1 1 calc R U . . .
C32 C 1.1221(4) 0.9737(3) 0.1055(3) 0.0212(10) Uani 1 1 d . . . . .
H32 H 1.119786 0.976324 0.036135 0.025 Uiso 1 1 calc R U . . .
C33 C 1.2180(4) 1.0345(3) 0.1646(3) 0.0251(11) Uani 1 1 d . . . . .
H33 H 1.280976 1.079586 0.136106 0.03 Uiso 1 1 calc R U . . .
C34 C 1.2215(4) 1.0292(3) 0.2659(3) 0.0226(10) Uani 1 1 d . . . . .
H34 H 1.287235 1.070489 0.306893 0.027 Uiso 1 1 calc R U . . .
C35 C 1.1296(4) 0.9640(3) 0.3069(3) 0.0184(10) Uani 1 1 d . . . . .
H35 H 1.133131 0.960589 0.37629 0.022 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 P2 2.2992(11) . ?
Ru1 P1 2.3155(11) . ?
Ru1 S3 2.3819(9) . ?
Ru1 S1 2.4163(9) . ?
Ru1 S2 2.4522(10) . ?
Ru1 S4 2.4653(11) . ?
S1 C1 1.693(4) . ?
S2 C1 1.678(4) . ?
C1 O1 1.334(4) . ?
O1 C2 1.453(4) . ?
C2 C3 1.496(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
S3 C4 1.679(4) . ?
S4 C4 1.693(4) . ?
O2 C4 1.341(4) . ?
O2 C5 1.443(5) . ?
C5 C6 1.492(5) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C12 1.397(5) . ?
C7 C8 1.401(5) . ?
C7 P1 1.834(4) . ?
C8 C9 1.383(5) . ?
C8 H8 0.95 . ?
C9 C10 1.382(6) . ?
C9 H9 0.95 . ?
C10 C11 1.393(6) . ?
C10 H10 0.95 . ?
C11 C12 1.367(5) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.394(6) . ?
C13 C18 1.402(5) . ?
C13 P1 1.839(4) . ?
C14 C15 1.380(5) . ?
C14 H14 0.95 . ?
C15 C16 1.376(6) . ?
C15 H15 0.95 . ?
C16 C17 1.379(6) . ?
C16 H16 0.95 . ?
C17 C18 1.382(5) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
P1 C19 1.871(4) . ?
C19 C20 1.543(5) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.535(5) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.513(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.533(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 P2 1.821(4) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
P2 C30 1.839(4) . ?
P2 C24 1.842(4) . ?
C24 C25 1.399(6) . ?
C24 C29 1.399(5) . ?
C25 C26 1.381(5) . ?
C25 H25 0.95 . ?
C26 C27 1.374(6) . ?
C26 H26 0.95 . ?
C27 C28 1.377(6) . ?
C27 H27 0.95 . ?
C28 C29 1.391(5) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C31 1.392(5) . ?
C30 C35 1.399(5) . ?
C31 C32 1.391(5) . ?
C31 H31 0.95 . ?
C32 C33 1.383(6) . ?
C32 H32 0.95 . ?
C33 C34 1.388(6) . ?
C33 H33 0.95 . ?
C34 C35 1.379(5) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?

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
P2 Ru1 P1 99.26(4) . . ?
P2 Ru1 S3 96.37(3) . . ?
P1 Ru1 S3 95.51(4) . . ?
P2 Ru1 S1 99.11(3) . . ?
P1 Ru1 S1 89.34(4) . . ?
S3 Ru1 S1 162.81(4) . . ?
P2 Ru1 S2 165.84(4) . . ?
P1 Ru1 S2 91.59(4) . . ?
S3 Ru1 S2 91.56(3) . . ?
S1 Ru1 S2 71.78(3) . . ?
P2 Ru1 S4 87.60(4) . . ?
P1 Ru1 S4 166.27(3) . . ?
S3 Ru1 S4 71.78(3) . . ?
S1 Ru1 S4 101.38(4) . . ?
S2 Ru1 S4 83.77(4) . . ?
C1 S1 Ru1 86.61(13) . . ?
C1 S2 Ru1 85.77(14) . . ?
O1 C1 S2 125.7(3) . . ?
O1 C1 S1 118.6(3) . . ?
S2 C1 S1 115.7(2) . . ?
C1 O1 C2 118.8(3) . . ?
O1 C2 C3 106.4(3) . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S3 Ru1 88.11(13) . . ?
C4 S4 Ru1 85.08(15) . . ?
C4 O2 C5 118.0(3) . . ?
O2 C4 S3 118.9(3) . . ?
O2 C4 S4 126.1(3) . . ?
S3 C4 S4 114.9(2) . . ?
O2 C5 C6 107.9(4) . . ?
O2 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.1(4) . . ?
C12 C7 P1 119.0(3) . . ?
C8 C7 P1 122.6(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 118.3(4) . . ?
C14 C13 P1 121.5(3) . . ?
C18 C13 P1 120.1(3) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C7 P1 C13 100.88(18) . . ?
C7 P1 C19 98.58(17) . . ?
C13 P1 C19 99.73(17) . . ?
C7 P1 Ru1 109.44(14) . . ?
C13 P1 Ru1 117.67(13) . . ?
C19 P1 Ru1 126.38(14) . . ?
C20 C19 P1 119.3(3) . . ?
C20 C19 H19A 107.5 . . ?
P1 C19 H19A 107.5 . . ?
C20 C19 H19B 107.5 . . ?
P1 C19 H19B 107.5 . . ?
H19A C19 H19B 107 . . ?
C21 C20 C19 115.0(3) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C20 113.9(3) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 112.3(3) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 P2 111.4(3) . . ?
C22 C23 H23A 109.4 . . ?
P2 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
P2 C23 H23B 109.4 . . ?
H23A C23 H23B 108 . . ?
C23 P2 C30 99.47(18) . . ?
C23 P2 C24 102.88(18) . . ?
C30 P2 C24 98.85(17) . . ?
C23 P2 Ru1 116.31(14) . . ?
C30 P2 Ru1 117.67(13) . . ?
C24 P2 Ru1 118.45(12) . . ?
C25 C24 C29 118.3(3) . . ?
C25 C24 P2 118.9(3) . . ?
C29 C24 P2 122.8(3) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C31 C30 C35 117.9(4) . . ?
C31 C30 P2 122.5(3) . . ?
C35 C30 P2 119.5(3) . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C34 C35 C30 121.4(4) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S2 C1 O1 -175.7(4) . . . . ?
Ru1 S2 C1 S1 3.4(2) . . . . ?
Ru1 S1 C1 O1 175.7(3) . . . . ?
Ru1 S1 C1 S2 -3.5(2) . . . . ?
S2 C1 O1 C2 6.2(5) . . . . ?
S1 C1 O1 C2 -172.8(3) . . . . ?
C1 O1 C2 C3 168.2(4) . . . . ?
C5 O2 C4 S3 -176.6(3) . . . . ?
C5 O2 C4 S4 3.6(5) . . . . ?
Ru1 S3 C4 O2 -176.7(3) . . . . ?
Ru1 S3 C4 S4 3.1(2) . . . . ?
Ru1 S4 C4 O2 176.8(3) . . . . ?
Ru1 S4 C4 S3 -3.04(19) . . . . ?
C4 O2 C5 C6 178.9(4) . . . . ?
C12 C7 C8 C9 -0.6(6) . . . . ?
P1 C7 C8 C9 172.4(3) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 C7 -0.7(7) . . . . ?
C8 C7 C12 C11 1.3(6) . . . . ?
P1 C7 C12 C11 -171.9(3) . . . . ?
C18 C13 C14 C15 0.4(6) . . . . ?
P1 C13 C14 C15 -176.6(3) . . . . ?
C13 C14 C15 C16 1.6(6) . . . . ?
C14 C15 C16 C17 -2.1(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C13 1.6(6) . . . . ?
C14 C13 C18 C17 -2.1(6) . . . . ?
P1 C13 C18 C17 175.0(3) . . . . ?
C12 C7 P1 C13 -50.0(4) . . . . ?
C8 C7 P1 C13 137.1(4) . . . . ?
C12 C7 P1 C19 -151.7(3) . . . . ?
C8 C7 P1 C19 35.4(4) . . . . ?
C12 C7 P1 Ru1 74.7(3) . . . . ?
C8 C7 P1 Ru1 -98.2(3) . . . . ?
C14 C13 P1 C7 -39.3(3) . . . . ?
C18 C13 P1 C7 143.7(3) . . . . ?
C14 C13 P1 C19 61.5(3) . . . . ?
C18 C13 P1 C19 -115.5(3) . . . . ?
C14 C13 P1 Ru1 -158.2(3) . . . . ?
C18 C13 P1 Ru1 24.8(3) . . . . ?
C7 P1 C19 C20 151.3(3) . . . . ?
C13 P1 C19 C20 48.7(3) . . . . ?
Ru1 P1 C19 C20 -86.7(3) . . . . ?
P1 C19 C20 C21 98.4(3) . . . . ?
C19 C20 C21 C22 -52.1(4) . . . . ?
C20 C21 C22 C23 -60.7(4) . . . . ?
C21 C22 C23 P2 146.0(3) . . . . ?
C22 C23 P2 C30 66.3(3) . . . . ?
C22 C23 P2 C24 167.8(3) . . . . ?
C22 C23 P2 Ru1 -61.1(3) . . . . ?
C23 P2 C24 C25 -152.4(3) . . . . ?
C30 P2 C24 C25 -50.5(3) . . . . ?
Ru1 P2 C24 C25 77.7(3) . . . . ?
C23 P2 C24 C29 28.4(4) . . . . ?
C30 P2 C24 C29 130.3(3) . . . . ?
Ru1 P2 C24 C29 -101.5(3) . . . . ?
C29 C24 C25 C26 1.3(6) . . . . ?
P2 C24 C25 C26 -178.0(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C28 -1.5(6) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C24 0.3(6) . . . . ?
C25 C24 C29 C28 -1.6(6) . . . . ?
P2 C24 C29 C28 177.7(3) . . . . ?
C23 P2 C30 C31 -123.6(3) . . . . ?
C24 P2 C30 C31 131.6(3) . . . . ?
Ru1 P2 C30 C31 2.9(4) . . . . ?
C23 P2 C30 C35 54.2(3) . . . . ?
C24 P2 C30 C35 -50.6(3) . . . . ?
Ru1 P2 C30 C35 -179.3(2) . . . . ?
C35 C30 C31 C32 0.3(6) . . . . ?
P2 C30 C31 C32 178.1(3) . . . . ?
C30 C31 C32 C33 -0.8(6) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C30 -0.3(6) . . . . ?
C31 C30 C35 C34 0.3(6) . . . . ?
P2 C30 C35 C34 -177.6(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_Rudppbz
_audit_block_doi                 10.5517/ccdc.csd.cc20844l
_database_code_depnum_ccdc_archive 'CCDC 1854858'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-06T14:47:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H34 O2 P2 Ru S4'
_chemical_formula_sum            'C36 H34 O2 P2 Ru S4'
_chemical_formula_weight         789.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3572(7)
_cell_length_b                   11.7146(10)
_cell_length_c                   13.7193(12)
_cell_angle_alpha                95.488(6)
_cell_angle_beta                 105.893(5)
_cell_angle_gamma                96.247(5)
_cell_volume                     1730.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1978
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.09
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.837
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.894

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.015049
_diffrn_orient_matrix_ub_12      0.072903
_diffrn_orient_matrix_ub_13      0.048596
_diffrn_orient_matrix_ub_21      -0.016906
_diffrn_orient_matrix_ub_22      0.045904
_diffrn_orient_matrix_ub_23      -0.058917
_diffrn_orient_matrix_ub_31      -0.089661
_diffrn_orient_matrix_ub_32      -0.009018
_diffrn_orient_matrix_ub_33      -0.003383
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_number            32670
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             8558
_reflns_number_gt                6269
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8558
_refine_ls_number_parameters     408
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.608
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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 0.81427(2) 0.83302(2) 0.78031(2) 0.01090(8) Uani 1 1 d . . . . .
S1 S 0.83199(7) 0.75786(8) 0.93840(6) 0.01530(19) Uani 1 1 d . . . . .
S2 S 0.65233(7) 0.89919(8) 0.85079(7) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.7095(3) 0.8224(3) 0.9473(3) 0.0190(8) Uani 1 1 d . . . . .
O1 O 0.6663(2) 0.8094(2) 1.02692(18) 0.0245(6) Uani 1 1 d . . . . .
C2 C 0.5662(3) 0.8725(3) 1.0367(3) 0.0310(10) Uani 1 1 d . . . . .
H2A H 0.492488 0.848275 0.976979 0.037 Uiso 1 1 calc R U . . .
H2B H 0.591503 0.95687 1.040847 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5378(3) 0.8444(3) 1.1333(3) 0.0289(9) Uani 1 1 d . . . . .
H3A H 0.611994 0.867558 1.19145 0.043 Uiso 1 1 calc R U . . .
H3B H 0.511719 0.760865 1.127587 0.043 Uiso 1 1 calc R U . . .
H3C H 0.471292 0.886336 1.143814 0.043 Uiso 1 1 calc R U . . .
S3 S 0.78471(7) 0.96109(7) 0.65342(6) 0.01499(19) Uani 1 1 d . . . . .
S4 S 0.95385(7) 1.01492(7) 0.85311(7) 0.01582(19) Uani 1 1 d . . . . .
C4 C 0.8899(3) 1.0602(3) 0.7400(3) 0.0147(7) Uani 1 1 d . . . . .
O2 O 0.9131(2) 1.1655(2) 0.71449(18) 0.0228(6) Uani 1 1 d . . . . .
C5 C 1.0166(4) 1.2453(3) 0.7816(3) 0.0371(11) Uani 1 1 d . U . . .
H5A H 1.029048 1.229517 0.853079 0.045 Uiso 1 1 calc R U . . .
H5B H 0.998632 1.325813 0.777786 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1316(3) 1.2318(4) 0.7509(3) 0.0524(14) Uani 1 1 d . . . . .
H6A H 1.11937 1.248438 0.680379 0.079 Uiso 1 1 calc R U . . .
H6B H 1.149679 1.152269 0.755468 0.079 Uiso 1 1 calc R U . . .
H6C H 1.200932 1.285916 0.796579 0.079 Uiso 1 1 calc R U . . .
C7 C 0.7758(3) 0.5690(3) 0.6483(2) 0.0119(7) Uani 1 1 d . . . . .
C8 C 0.9041(3) 0.6032(3) 0.6700(2) 0.0126(7) Uani 1 1 d . . . . .
C9 C 0.9755(3) 0.5295(3) 0.6337(2) 0.0143(7) Uani 1 1 d . . . . .
H9 H 1.061272 0.553694 0.644888 0.017 Uiso 1 1 calc R U . . .
C10 C 0.9215(3) 0.4210(3) 0.5813(3) 0.0164(7) Uani 1 1 d . . . . .
H10 H 0.970495 0.371075 0.556619 0.02 Uiso 1 1 calc R U . . .
C11 C 0.7965(3) 0.3849(3) 0.5647(3) 0.0183(8) Uani 1 1 d . . . . .
H11 H 0.760673 0.309474 0.53086 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7238(3) 0.4587(3) 0.5975(2) 0.0149(7) Uani 1 1 d . . . . .
H12 H 0.637993 0.433973 0.585306 0.018 Uiso 1 1 calc R U . . .
P1 P 0.68671(7) 0.68066(7) 0.68092(7) 0.01160(19) Uani 1 1 d . . . . .
C13 C 0.5705(3) 0.6042(3) 0.7304(2) 0.0126(7) Uani 1 1 d . . . . .
C14 C 0.6118(3) 0.5447(3) 0.8126(3) 0.0165(8) Uani 1 1 d . . . . .
H14 H 0.696333 0.533986 0.833501 0.02 Uiso 1 1 calc R U . . .
C15 C 0.5329(3) 0.5004(3) 0.8652(3) 0.0187(8) Uani 1 1 d . . . . .
H15 H 0.563434 0.460272 0.921869 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4092(3) 0.5147(3) 0.8349(3) 0.0237(9) Uani 1 1 d . . . . .
H16 H 0.355015 0.486196 0.871603 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3653(3) 0.5705(3) 0.7512(3) 0.0236(9) Uani 1 1 d . . . . .
H17 H 0.280005 0.578443 0.729147 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4446(3) 0.6153(3) 0.6989(3) 0.0202(8) Uani 1 1 d . . . . .
H18 H 0.41329 0.653815 0.641359 0.024 Uiso 1 1 calc R U . . .
C19 C 0.6026(3) 0.7156(3) 0.5559(2) 0.0129(7) Uani 1 1 d . . . . .
C20 C 0.5245(3) 0.8009(3) 0.5519(3) 0.0155(7) Uani 1 1 d . . . . .
H20 H 0.51187 0.834536 0.613376 0.019 Uiso 1 1 calc R U . . .
C21 C 0.4657(3) 0.8370(3) 0.4604(3) 0.0175(8) Uani 1 1 d . . . . .
H21 H 0.410935 0.893032 0.459004 0.021 Uiso 1 1 calc R U . . .
C22 C 0.4864(3) 0.7920(3) 0.3711(3) 0.0197(8) Uani 1 1 d . . . . .
H22 H 0.445862 0.816799 0.308101 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5662(3) 0.7104(3) 0.3732(3) 0.0205(8) Uani 1 1 d . . . . .
H23 H 0.581866 0.680562 0.311799 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6233(3) 0.6722(3) 0.4646(3) 0.0165(8) Uani 1 1 d . . . . .
H24 H 0.677381 0.615611 0.465138 0.02 Uiso 1 1 calc R U . . .
P2 P 0.96755(7) 0.74261(7) 0.74973(7) 0.01155(19) Uani 1 1 d . . . . .
C25 C 1.0673(2) 0.7030(3) 0.8675(3) 0.0144(7) Uani 1 1 d . . . . .
C26 C 1.1298(3) 0.7931(3) 0.9452(3) 0.0175(8) Uani 1 1 d . . . . .
H26 H 1.126161 0.871191 0.932757 0.021 Uiso 1 1 calc R U . . .
C27 C 1.1965(3) 0.7698(3) 1.0394(3) 0.0210(8) Uani 1 1 d . . . . .
H27 H 1.23878 0.831659 1.091406 0.025 Uiso 1 1 calc R U . . .
C28 C 1.2021(3) 0.6574(3) 1.0584(3) 0.0261(9) Uani 1 1 d . . . . .
H28 H 1.248311 0.641734 1.12354 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1408(3) 0.5666(3) 0.9834(3) 0.0255(9) Uani 1 1 d . . . . .
H29 H 1.144188 0.488835 0.996884 0.031 Uiso 1 1 calc R U . . .
C30 C 1.0743(3) 0.5900(3) 0.8883(3) 0.0197(8) Uani 1 1 d . . . . .
H30 H 1.032799 0.527612 0.83662 0.024 Uiso 1 1 calc R U . . .
C31 C 1.0776(3) 0.8086(3) 0.6880(3) 0.0131(7) Uani 1 1 d . . . . .
C32 C 1.2050(3) 0.8313(3) 0.7356(3) 0.0198(8) Uani 1 1 d . . . . .
H32 H 1.238803 0.806201 0.799974 0.024 Uiso 1 1 calc R U . . .
C33 C 1.2823(3) 0.8911(3) 0.6882(3) 0.0238(9) Uani 1 1 d . . . . .
H33 H 1.368773 0.906755 0.720827 0.029 Uiso 1 1 calc R U . . .
C34 C 1.2349(3) 0.9274(3) 0.5954(3) 0.0236(9) Uani 1 1 d . . . . .
H34 H 1.287997 0.969614 0.564422 0.028 Uiso 1 1 calc R U . . .
C35 C 1.1089(3) 0.9024(3) 0.5465(3) 0.0203(8) Uani 1 1 d . . . . .
H35 H 1.076178 0.925607 0.481155 0.024 Uiso 1 1 calc R U . . .
C36 C 1.0306(3) 0.8435(3) 0.5928(2) 0.0155(7) Uani 1 1 d . . . . .
H36 H 0.944402 0.82711 0.559154 0.019 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.2436(9) . ?
Ru1 P2 2.2460(8) . ?
Ru1 S3 2.3838(9) . ?
Ru1 S1 2.3843(9) . ?
Ru1 S4 2.4580(9) . ?
Ru1 S2 2.4616(8) . ?
S1 C1 1.681(3) . ?
S2 C1 1.694(4) . ?
C1 O1 1.329(4) . ?
O1 C2 1.450(4) . ?
C2 C3 1.505(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
S3 C4 1.686(3) . ?
S4 C4 1.686(3) . ?
C4 O2 1.333(4) . ?
O2 C5 1.451(4) . ?
C5 C6 1.497(5) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C12 1.393(4) . ?
C7 C8 1.408(4) . ?
C7 P1 1.834(3) . ?
C8 C9 1.394(4) . ?
C8 P2 1.831(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.95 . ?
C10 C11 1.385(4) . ?
C10 H10 0.95 . ?
C11 C12 1.383(4) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
P1 C19 1.828(3) . ?
P1 C13 1.832(3) . ?
C13 C14 1.381(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.95 . ?
C15 C16 1.385(4) . ?
C15 H15 0.95 . ?
C16 C17 1.376(5) . ?
C16 H16 0.95 . ?
C17 C18 1.387(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C24 1.397(4) . ?
C19 C20 1.401(4) . ?
C20 C21 1.381(4) . ?
C20 H20 0.95 . ?
C21 C22 1.377(5) . ?
C21 H21 0.95 . ?
C22 C23 1.384(4) . ?
C22 H22 0.95 . ?
C23 C24 1.385(4) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
P2 C25 1.834(3) . ?
P2 C31 1.837(3) . ?
C25 C30 1.387(4) . ?
C25 C26 1.400(4) . ?
C26 C27 1.377(4) . ?
C26 H26 0.95 . ?
C27 C28 1.371(5) . ?
C27 H27 0.95 . ?
C28 C29 1.383(5) . ?
C28 H28 0.95 . ?
C29 C30 1.385(5) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C36 1.388(4) . ?
C31 C32 1.398(4) . ?
C32 C33 1.397(4) . ?
C32 H32 0.95 . ?
C33 C34 1.368(5) . ?
C33 H33 0.95 . ?
C34 C35 1.389(4) . ?
C34 H34 0.95 . ?
C35 C36 1.390(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?

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 85.61(3) . . ?
P1 Ru1 S3 96.05(3) . . ?
P2 Ru1 S3 101.75(3) . . ?
P1 Ru1 S1 96.29(3) . . ?
P2 Ru1 S1 92.82(3) . . ?
S3 Ru1 S1 161.55(3) . . ?
P1 Ru1 S4 167.38(3) . . ?
P2 Ru1 S4 92.54(3) . . ?
S3 Ru1 S4 72.07(3) . . ?
S1 Ru1 S4 96.27(3) . . ?
P1 Ru1 S2 93.21(3) . . ?
P2 Ru1 S2 164.61(3) . . ?
S3 Ru1 S2 93.63(3) . . ?
S1 Ru1 S2 72.03(3) . . ?
S4 Ru1 S2 91.83(3) . . ?
C1 S1 Ru1 87.75(12) . . ?
C1 S2 Ru1 84.97(11) . . ?
O1 C1 S1 118.7(3) . . ?
O1 C1 S2 126.0(2) . . ?
S1 C1 S2 115.23(19) . . ?
C1 O1 C2 117.7(3) . . ?
O1 C2 C3 106.5(3) . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S3 Ru1 87.48(12) . . ?
C4 S4 Ru1 85.08(12) . . ?
O2 C4 S4 126.4(2) . . ?
O2 C4 S3 118.3(2) . . ?
S4 C4 S3 115.31(19) . . ?
C4 O2 C5 118.6(3) . . ?
O2 C5 C6 110.0(3) . . ?
O2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 119.5(3) . . ?
C12 C7 P1 124.3(2) . . ?
C8 C7 P1 115.9(2) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 P2 123.9(2) . . ?
C7 C8 P2 116.7(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C19 P1 C13 105.93(14) . . ?
C19 P1 C7 103.01(14) . . ?
C13 P1 C7 104.85(14) . . ?
C19 P1 Ru1 112.88(11) . . ?
C13 P1 Ru1 118.54(11) . . ?
C7 P1 Ru1 110.24(10) . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 P1 117.7(2) . . ?
C18 C13 P1 123.6(3) . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 117.6(3) . . ?
C24 C19 P1 123.3(2) . . ?
C20 C19 P1 118.7(2) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120 . . ?
C23 C22 H22 120 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C8 P2 C25 103.76(15) . . ?
C8 P2 C31 103.74(14) . . ?
C25 P2 C31 103.55(14) . . ?
C8 P2 Ru1 110.22(9) . . ?
C25 P2 Ru1 111.51(10) . . ?
C31 P2 Ru1 122.30(11) . . ?
C30 C25 C26 118.1(3) . . ?
C30 C25 P2 124.1(3) . . ?
C26 C25 P2 117.4(3) . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P2 118.0(2) . . ?
C32 C31 P2 122.7(3) . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.3(3) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 O1 178.3(3) . . . . ?
Ru1 S1 C1 S2 -1.60(18) . . . . ?
Ru1 S2 C1 O1 -178.3(3) . . . . ?
Ru1 S2 C1 S1 1.55(18) . . . . ?
S1 C1 O1 C2 175.7(3) . . . . ?
S2 C1 O1 C2 -4.4(5) . . . . ?
C1 O1 C2 C3 -178.8(3) . . . . ?
Ru1 S4 C4 O2 176.4(3) . . . . ?
Ru1 S4 C4 S3 -2.33(15) . . . . ?
Ru1 S3 C4 O2 -176.5(2) . . . . ?
Ru1 S3 C4 S4 2.39(16) . . . . ?
S4 C4 O2 C5 10.8(4) . . . . ?
S3 C4 O2 C5 -170.4(3) . . . . ?
C4 O2 C5 C6 90.0(4) . . . . ?
C12 C7 C8 C9 4.8(5) . . . . ?
P1 C7 C8 C9 -170.3(2) . . . . ?
C12 C7 C8 P2 -173.1(2) . . . . ?
P1 C7 C8 P2 11.8(3) . . . . ?
C7 C8 C9 C10 -3.4(5) . . . . ?
P2 C8 C9 C10 174.3(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C8 C7 C12 C11 -2.7(5) . . . . ?
P1 C7 C12 C11 171.9(3) . . . . ?
C12 C7 P1 C19 -67.0(3) . . . . ?
C8 C7 P1 C19 107.9(3) . . . . ?
C12 C7 P1 C13 43.7(3) . . . . ?
C8 C7 P1 C13 -141.5(3) . . . . ?
C12 C7 P1 Ru1 172.3(3) . . . . ?
C8 C7 P1 Ru1 -12.8(3) . . . . ?
C19 P1 C13 C14 165.4(3) . . . . ?
C7 P1 C13 C14 56.9(3) . . . . ?
Ru1 P1 C13 C14 -66.6(3) . . . . ?
C19 P1 C13 C18 -23.5(3) . . . . ?
C7 P1 C13 C18 -132.0(3) . . . . ?
Ru1 P1 C13 C18 104.5(3) . . . . ?
C18 C13 C14 C15 -2.2(5) . . . . ?
P1 C13 C14 C15 169.5(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C14 C13 C18 C17 1.8(5) . . . . ?
P1 C13 C18 C17 -169.2(3) . . . . ?
C13 P1 C19 C24 -117.3(3) . . . . ?
C7 P1 C19 C24 -7.4(3) . . . . ?
Ru1 P1 C19 C24 111.5(3) . . . . ?
C13 P1 C19 C20 70.9(3) . . . . ?
C7 P1 C19 C20 -179.2(2) . . . . ?
Ru1 P1 C19 C20 -60.3(3) . . . . ?
C24 C19 C20 C21 2.9(4) . . . . ?
P1 C19 C20 C21 175.2(2) . . . . ?
C19 C20 C21 C22 -2.2(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C22 C23 C24 C19 -0.6(5) . . . . ?
C20 C19 C24 C23 -1.5(5) . . . . ?
P1 C19 C24 C23 -173.4(2) . . . . ?
C9 C8 P2 C25 -63.9(3) . . . . ?
C7 C8 P2 C25 113.9(3) . . . . ?
C9 C8 P2 C31 44.1(3) . . . . ?
C7 C8 P2 C31 -138.1(3) . . . . ?
C9 C8 P2 Ru1 176.6(3) . . . . ?
C7 C8 P2 Ru1 -5.6(3) . . . . ?
C8 P2 C25 C30 -6.9(3) . . . . ?
C31 P2 C25 C30 -115.0(3) . . . . ?
Ru1 P2 C25 C30 111.7(3) . . . . ?
C8 P2 C25 C26 -179.7(2) . . . . ?
C31 P2 C25 C26 72.2(3) . . . . ?
Ru1 P2 C25 C26 -61.1(2) . . . . ?
C30 C25 C26 C27 0.2(4) . . . . ?
P2 C25 C26 C27 173.5(2) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 C25 -0.6(5) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
P2 C25 C30 C29 -172.6(2) . . . . ?
C8 P2 C31 C36 68.9(3) . . . . ?
C25 P2 C31 C36 177.0(3) . . . . ?
Ru1 P2 C31 C36 -56.3(3) . . . . ?
C8 P2 C31 C32 -115.3(3) . . . . ?
C25 P2 C31 C32 -7.2(3) . . . . ?
Ru1 P2 C31 C32 119.6(3) . . . . ?
C36 C31 C32 C33 1.6(5) . . . . ?
P2 C31 C32 C33 -174.2(3) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C33 C34 C35 C36 1.8(5) . . . . ?
C32 C31 C36 C35 -1.3(5) . . . . ?
P2 C31 C36 C35 174.7(2) . . . . ?
C34 C35 C36 C31 -0.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A S1 0.99 2.84 3.760(4) 154.1 2_777 yes
C26 H26 S4 0.95 2.79 3.566(3) 140.1 . yes

####################################################################### 
# 
# 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_Ru(SSCOEt)2(dppp)
_audit_block_doi                 10.5517/ccdc.csd.cc20846n
_database_code_depnum_ccdc_archive 'CCDC 1854860'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-09T17:14:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C33 H36 O2 P2 Ru S4), C H2 Cl2'
_chemical_formula_sum            'C67 H74 Cl2 O4 P4 Ru2 S8'
_chemical_formula_weight         1596.66
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'
_space_group_IT_number           41
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, z'
'x, y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x, -y+1/2, z+1/2'

_cell_length_a                   20.1261(7)
_cell_length_b                   21.5909(8)
_cell_length_c                   16.4408(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7144.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1974
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      21.09
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3272

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2014/5'
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_T_max  0.9010
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.966

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_number            36877
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.857
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.957
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_coverage         0.846
_reflns_number_total             6994
_reflns_number_gt                5489
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6994
_refine_ls_number_parameters     435
_refine_ls_number_restraints     13
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.092
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.32(5)
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.20901(2) 0.23324(2) 0.02760(4) 0.01761(14) Uani 1 1 d . . . . .
S1 S 0.18055(10) 0.33462(9) 0.07763(14) 0.0217(5) Uani 1 1 d . . . . .
S2 S 0.19598(9) 0.30283(10) -0.09014(13) 0.0251(5) Uani 1 1 d . . . . .
C1 C 0.1783(4) 0.3575(4) -0.0222(6) 0.025(2) Uani 1 1 d . . . . .
O1 O 0.1624(3) 0.4164(3) -0.0383(4) 0.0365(16) Uani 1 1 d . . . . .
C2 C 0.1628(7) 0.4323(5) -0.1265(8) 0.030(3) Uani 0.784(16) 1 d . . P A 1
H2A H 0.13001 0.406826 -0.156403 0.036 Uiso 0.784(16) 1 calc R U P A 1
H2B H 0.207346 0.425109 -0.150179 0.036 Uiso 0.784(16) 1 calc R U P A 1
C3 C 0.1447(8) 0.4997(5) -0.1314(10) 0.047(4) Uani 0.784(16) 1 d . . P A 1
H3A H 0.176016 0.523966 -0.098716 0.071 Uiso 0.784(16) 1 calc R U P A 1
H3B H 0.099572 0.505655 -0.110526 0.071 Uiso 0.784(16) 1 calc R U P A 1
H3C H 0.1468 0.513385 -0.188174 0.071 Uiso 0.784(16) 1 calc R U P A 1
C2B C 0.183(2) 0.454(3) -0.101(3) 0.034(2) Uani 0.216(16) 1 d . . P A 2
H2C H 0.212986 0.430708 -0.138208 0.041 Uiso 0.216(16) 1 calc R U P A 2
H2D H 0.205862 0.490756 -0.080789 0.041 Uiso 0.216(16) 1 calc R U P A 2
C3B C 0.118(2) 0.472(3) -0.146(3) 0.039(2) Uani 0.216(16) 1 d . . P A 2
H3D H 0.089438 0.495372 -0.109507 0.059 Uiso 0.216(16) 1 calc R U P A 2
H3E H 0.094899 0.434224 -0.164112 0.059 Uiso 0.216(16) 1 calc R U P A 2
H3F H 0.129136 0.497183 -0.193814 0.059 Uiso 0.216(16) 1 calc R U P A 2
S3 S 0.22345(9) 0.14589(10) -0.05971(14) 0.0241(5) Uani 1 1 d . . . . .
S4 S 0.09745(9) 0.19476(10) -0.01273(14) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.1401(4) 0.1462(4) -0.0744(5) 0.0236(18) Uani 1 1 d . . . . .
O2 O 0.1148(3) 0.1104(3) -0.1320(4) 0.0296(14) Uani 1 1 d . . . . .
C5 C 0.0445(4) 0.1184(4) -0.1527(6) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.032798 0.162887 -0.155064 0.041 Uiso 1 1 calc R U . . .
H5B H 0.015803 0.097913 -0.111783 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0362(4) 0.0885(4) -0.2350(6) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.04085 0.04346 -0.229719 0.059 Uiso 1 1 calc R U . . .
H6B H 0.070208 0.104254 -0.272255 0.059 Uiso 1 1 calc R U . . .
H6C H -0.008009 0.098231 -0.256626 0.059 Uiso 1 1 calc R U . . .
P1 P 0.31814(9) 0.25574(9) 0.04382(13) 0.0194(5) Uani 1 1 d . . . . .
C7 C 0.3417(4) 0.2861(4) 0.1448(5) 0.0221(18) Uani 1 1 d . . . . .
H7A H 0.389643 0.296513 0.144752 0.027 Uiso 1 1 calc R U . . .
H7B H 0.31652 0.324516 0.15587 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3278(4) 0.2388(4) 0.2123(5) 0.0256(19) Uani 1 1 d . . . . .
H8A H 0.346463 0.198225 0.196095 0.031 Uiso 1 1 calc R U . . .
H8B H 0.350701 0.25217 0.262567 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2538(4) 0.2310(4) 0.2303(5) 0.0228(18) Uani 1 1 d . . . . .
H9A H 0.234255 0.272671 0.237897 0.027 Uiso 1 1 calc R U . . .
H9B H 0.249291 0.208593 0.28252 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3484(4) 0.3149(4) -0.0266(5) 0.0221(18) Uani 1 1 d . . . . .
C11 C 0.3485(4) 0.3768(4) -0.0068(6) 0.033(2) Uani 1 1 d . . . . .
H11 H 0.338934 0.388411 0.047735 0.04 Uiso 1 1 calc R U . . .
C12 C 0.3617(5) 0.4222(4) -0.0623(7) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.36178 0.464401 -0.046025 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3749(4) 0.4066(4) -0.1425(7) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.383275 0.437934 -0.181816 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3757(4) 0.3449(4) -0.1643(6) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.385883 0.333468 -0.218673 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3616(4) 0.2994(4) -0.1070(6) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.361045 0.257121 -0.123057 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3818(3) 0.1943(3) 0.0340(6) 0.0185(15) Uani 1 1 d . . . . .
C17 C 0.4480(3) 0.2104(3) 0.0224(6) 0.0239(17) Uani 1 1 d . . . . .
H17 H 0.459692 0.252607 0.014726 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4971(3) 0.1656(4) 0.0220(6) 0.0275(18) Uani 1 1 d . . . . .
H18 H 0.542275 0.177217 0.015308 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4802(4) 0.1037(3) 0.0313(7) 0.0299(17) Uani 1 1 d . . . . .
H19 H 0.513656 0.072697 0.029496 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4147(4) 0.0874(3) 0.0431(5) 0.0264(19) Uani 1 1 d . . . . .
H20 H 0.40306 0.045226 0.051643 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3653(4) 0.1329(3) 0.0425(5) 0.0238(19) Uani 1 1 d . . . . .
H21 H 0.320024 0.121332 0.048071 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2300(6) 0.1105(8) 0.1675(12) 0.020(3) Uani 0.784(16) 1 d . U P A 1
C23 C 0.2045(7) 0.0651(7) 0.1150(10) 0.032(3) Uani 0.784(16) 1 d . . P A 1
H23 H 0.173736 0.076339 0.073773 0.038 Uiso 0.784(16) 1 calc R U P A 1
C24 C 0.2241(8) 0.0039(6) 0.1232(10) 0.046(4) Uani 0.784(16) 1 d . . P A 1
H24 H 0.207267 -0.026009 0.086052 0.055 Uiso 0.784(16) 1 calc R U P A 1
C25 C 0.2670(9) -0.0149(7) 0.1833(10) 0.045(4) Uani 0.784(16) 1 d . . P A 1
H25 H 0.279657 -0.057156 0.188434 0.054 Uiso 0.784(16) 1 calc R U P A 1
C26 C 0.2908(7) 0.0287(6) 0.2352(9) 0.028(3) Uani 0.784(16) 1 d . . P A 1
H26 H 0.320024 0.016533 0.277644 0.033 Uiso 0.784(16) 1 calc R U P A 1
C27 C 0.2734(8) 0.0909(7) 0.2276(10) 0.023(3) Uani 0.784(16) 1 d . U P A 1
H27 H 0.291631 0.120391 0.264247 0.028 Uiso 0.784(16) 1 calc R U P A 1
C22B C 0.214(3) 0.102(3) 0.165(5) 0.020(3) Uani 0.216(16) 1 d . . P A 2
C23B C 0.176(3) 0.063(3) 0.122(4) 0.032(3) Uani 0.216(16) 1 d . . P A 2
H23B H 0.143276 0.079767 0.085983 0.038 Uiso 0.216(16) 1 calc R U P A 2
C24B C 0.182(3) 0.002(2) 0.128(4) 0.046(4) Uani 0.216(16) 1 d . . P A 2
H24B H 0.152173 -0.02431 0.100267 0.055 Uiso 0.216(16) 1 calc R U P A 2
C25B C 0.231(3) -0.023(3) 0.173(4) 0.045(4) Uani 0.216(16) 1 d . . P A 2
H25B H 0.234345 -0.066671 0.17809 0.054 Uiso 0.216(16) 1 calc R U P A 2
C26B C 0.276(3) 0.014(3) 0.211(4) 0.028(3) Uani 0.216(16) 1 d . . P A 2
H26B H 0.314462 -0.00337 0.235854 0.033 Uiso 0.216(16) 1 calc R U P A 2
C27B C 0.264(3) 0.078(3) 0.213(4) 0.023(3) Uani 0.216(16) 1 d . . P A 2
H27B H 0.290534 0.103951 0.246492 0.028 Uiso 0.216(16) 1 calc R U P A 2
P2 P 0.20422(9) 0.18971(9) 0.15305(13) 0.0188(4) Uani 1 1 d . . . . .
C28 C 0.1235(4) 0.1903(4) 0.2058(5) 0.0213(17) Uani 1 1 d . . . . .
C29 C 0.0731(4) 0.2316(4) 0.1831(5) 0.0229(18) Uani 1 1 d . . . . .
H29 H 0.079893 0.258568 0.138155 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0133(4) 0.2338(4) 0.2254(5) 0.0253(19) Uani 1 1 d . . . . .
H30 H -0.0206 0.261781 0.209065 0.03 Uiso 1 1 calc R U . . .
C31 C 0.0035(4) 0.1952(4) 0.2913(6) 0.028(2) Uani 1 1 d . . . . .
H31 H -0.037312 0.196677 0.320248 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0523(4) 0.1545(4) 0.3155(5) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.045353 0.128247 0.361074 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1126(4) 0.1522(4) 0.2722(5) 0.0243(18) Uani 1 1 d . . . . .
H33 H 0.146313 0.124131 0.288781 0.029 Uiso 1 1 calc R U . . .
C34 C 0.4985(10) 0.5732(9) 0.1139(16) 0.060(7) Uani 0.5 1 d . . P B -1
H34A H 0.515825 0.609669 0.084097 0.072 Uiso 0.5 1 calc R U P B -1
H34B H 0.459131 0.586923 0.14515 0.072 Uiso 0.5 1 calc R U P B -1
Cl1 Cl 0.5575(4) 0.5491(3) 0.1804(5) 0.086(2) Uani 0.5 1 d . . P B -1
Cl2 Cl 0.4740(3) 0.5191(3) 0.0450(5) 0.077(2) Uani 0.5 1 d . . P B -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.2652(18) . ?
Ru1 P2 2.269(2) . ?
Ru1 S3 2.388(2) . ?
Ru1 S1 2.407(2) . ?
Ru1 S2 2.464(2) . ?
Ru1 S4 2.4842(19) . ?
S1 C1 1.714(9) . ?
S2 C1 1.665(9) . ?
C1 O1 1.337(10) . ?
O1 C2B 1.37(5) . ?
O1 C2 1.491(14) . ?
C2 C3 1.501(16) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C2B C3B 1.54(6) . ?
C2B H2C 0.99 . ?
C2B H2D 0.99 . ?
C3B H3D 0.98 . ?
C3B H3E 0.98 . ?
C3B H3F 0.98 . ?
S3 C4 1.694(7) . ?
S4 C4 1.693(8) . ?
C4 O2 1.324(9) . ?
O2 C5 1.465(9) . ?
C5 C6 1.510(13) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
P1 C10 1.828(8) . ?
P1 C7 1.847(9) . ?
P1 C16 1.851(7) . ?
C7 C8 1.533(12) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.527(10) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 P2 1.844(8) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.376(11) . ?
C10 C15 1.390(12) . ?
C11 C12 1.366(12) . ?
C11 H11 0.95 . ?
C12 C13 1.386(14) . ?
C12 H12 0.95 . ?
C13 C14 1.380(12) . ?
C13 H13 0.95 . ?
C14 C15 1.390(12) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C21 1.373(10) . ?
C16 C17 1.391(9) . ?
C17 C18 1.381(9) . ?
C17 H17 0.95 . ?
C18 C19 1.388(10) . ?
C18 H18 0.95 . ?
C19 C20 1.379(11) . ?
C19 H19 0.95 . ?
C20 C21 1.398(10) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C27 1.38(2) . ?
C22 C23 1.40(2) . ?
C22 P2 1.803(18) . ?
C23 C24 1.39(2) . ?
C23 H23 0.95 . ?
C24 C25 1.38(2) . ?
C24 H24 0.95 . ?
C25 C26 1.358(17) . ?
C25 H25 0.95 . ?
C26 C27 1.394(19) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C22B C23B 1.35(9) . ?
C22B C27B 1.39(10) . ?
C22B P2 1.90(7) . ?
C23B C24B 1.33(8) . ?
C23B H23B 0.95 . ?
C24B C25B 1.34(8) . ?
C24B H24B 0.95 . ?
C25B C26B 1.35(8) . ?
C25B H25B 0.95 . ?
C26B C27B 1.40(9) . ?
C26B H26B 0.95 . ?
C27B H27B 0.95 . ?
P2 C28 1.842(8) . ?
C28 C33 1.384(11) . ?
C28 C29 1.402(10) . ?
C29 C30 1.390(11) . ?
C29 H29 0.95 . ?
C30 C31 1.383(13) . ?
C30 H30 0.95 . ?
C31 C32 1.375(11) . ?
C31 H31 0.95 . ?
C32 C33 1.409(11) . ?
C32 H32 0.95 . ?
C33 H33 0.95 . ?
C34 Cl1 1.70(2) . ?
C34 Cl2 1.70(2) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?

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 91.31(7) . . ?
P1 Ru1 S3 97.02(7) . . ?
P2 Ru1 S3 102.97(8) . . ?
P1 Ru1 S1 89.74(7) . . ?
P2 Ru1 S1 93.21(8) . . ?
S3 Ru1 S1 162.26(8) . . ?
P1 Ru1 S2 93.72(7) . . ?
P2 Ru1 S2 164.19(7) . . ?
S3 Ru1 S2 91.28(8) . . ?
S1 Ru1 S2 71.87(8) . . ?
P1 Ru1 S4 168.38(8) . . ?
P2 Ru1 S4 93.77(7) . . ?
S3 Ru1 S4 71.66(7) . . ?
S1 Ru1 S4 100.39(7) . . ?
S2 Ru1 S4 84.15(7) . . ?
C1 S1 Ru1 86.7(3) . . ?
C1 S2 Ru1 85.9(3) . . ?
O1 C1 S2 126.3(7) . . ?
O1 C1 S1 118.1(7) . . ?
S2 C1 S1 115.6(5) . . ?
C1 O1 C2B 129(2) . . ?
C1 O1 C2 114.3(8) . . ?
O1 C2 C3 105.9(11) . . ?
O1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.6 . . ?
O1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C2B C3B 105(3) . . ?
O1 C2B H2C 110.7 . . ?
C3B C2B H2C 110.7 . . ?
O1 C2B H2D 110.7 . . ?
C3B C2B H2D 110.7 . . ?
H2C C2B H2D 108.8 . . ?
C2B C3B H3D 109.5 . . ?
C2B C3B H3E 109.4 . . ?
H3D C3B H3E 109.5 . . ?
C2B C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
C4 S3 Ru1 87.8(3) . . ?
C4 S4 Ru1 84.7(3) . . ?
O2 C4 S4 126.5(5) . . ?
O2 C4 S3 118.7(6) . . ?
S4 C4 S3 114.8(5) . . ?
C4 O2 C5 118.0(6) . . ?
O2 C5 C6 105.4(7) . . ?
O2 C5 H5A 110.7 . . ?
C6 C5 H5A 110.7 . . ?
O2 C5 H5B 110.7 . . ?
C6 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 P1 C7 103.6(4) . . ?
C10 P1 C16 102.4(4) . . ?
C7 P1 C16 98.9(4) . . ?
C10 P1 Ru1 113.5(3) . . ?
C7 P1 Ru1 115.6(3) . . ?
C16 P1 Ru1 120.5(2) . . ?
C8 C7 P1 111.5(5) . . ?
C8 C7 H7A 109.3 . . ?
P1 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
P1 C7 H7B 109.3 . . ?
H7A C7 H7B 108 . . ?
C9 C8 C7 113.1(7) . . ?
C9 C8 H8A 109 . . ?
C7 C8 H8A 109 . . ?
C9 C8 H8B 109 . . ?
C7 C8 H8B 109 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 P2 116.6(6) . . ?
C8 C9 H9A 108.1 . . ?
P2 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
P2 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C15 117.3(8) . . ?
C11 C10 P1 121.9(7) . . ?
C15 C10 P1 119.9(6) . . ?
C12 C11 C10 122.6(9) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 120.0(9) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C14 C13 C12 118.9(9) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 120.3(9) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.9(8) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C21 C16 C17 119.0(6) . . ?
C21 C16 P1 121.1(5) . . ?
C17 C16 P1 119.8(5) . . ?
C18 C17 C16 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C20 C19 C18 119.7(7) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 H20 120 . . ?
C21 C20 H20 120 . . ?
C16 C21 C20 120.6(7) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C27 C22 C23 117.2(15) . . ?
C27 C22 P2 124.4(11) . . ?
C23 C22 P2 118.4(13) . . ?
C24 C23 C22 120.2(14) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 122.0(13) . . ?
C25 C24 H24 119 . . ?
C23 C24 H24 119 . . ?
C26 C25 C24 117.9(14) . . ?
C26 C25 H25 121 . . ?
C24 C25 H25 121 . . ?
C25 C26 C27 121.6(13) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C26 121.1(11) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C23B C22B C27B 118(6) . . ?
C23B C22B P2 120(5) . . ?
C27B C22B P2 121(5) . . ?
C24B C23B C22B 122(6) . . ?
C24B C23B H23B 119.1 . . ?
C22B C23B H23B 119.1 . . ?
C23B C24B C25B 121(5) . . ?
C23B C24B H24B 119.6 . . ?
C25B C24B H24B 119.6 . . ?
C24B C25B C26B 120(6) . . ?
C24B C25B H25B 119.8 . . ?
C26B C25B H25B 119.8 . . ?
C25B C26B C27B 118(6) . . ?
C25B C26B H26B 120.8 . . ?
C27B C26B H26B 120.8 . . ?
C22B C27B C26B 119(5) . . ?
C22B C27B H27B 120.4 . . ?
C26B C27B H27B 120.4 . . ?
C22 P2 C28 101.5(5) . . ?
C22 P2 C9 102.2(6) . . ?
C28 P2 C9 98.6(4) . . ?
C28 P2 C22B 93(2) . . ?
C9 P2 C22B 111(2) . . ?
C22 P2 Ru1 120.0(6) . . ?
C28 P2 Ru1 117.6(3) . . ?
C9 P2 Ru1 113.7(3) . . ?
C22B P2 Ru1 120(3) . . ?
C33 C28 C29 118.3(7) . . ?
C33 C28 P2 120.5(6) . . ?
C29 C28 P2 121.1(6) . . ?
C30 C29 C28 121.0(8) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 119.7(8) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.7(8) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.4(8) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 120.9(7) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
Cl1 C34 Cl2 114.9(11) . . ?
Cl1 C34 H34A 108.5 . . ?
Cl2 C34 H34A 108.5 . . ?
Cl1 C34 H34B 108.5 . . ?
Cl2 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S2 C1 O1 -178.9(7) . . . . ?
Ru1 S2 C1 S1 0.6(4) . . . . ?
Ru1 S1 C1 O1 179.0(6) . . . . ?
Ru1 S1 C1 S2 -0.6(4) . . . . ?
S2 C1 O1 C2B -31(3) . . . . ?
S1 C1 O1 C2B 149(3) . . . . ?
S2 C1 O1 C2 -1.5(11) . . . . ?
S1 C1 O1 C2 179.0(7) . . . . ?
C1 O1 C2 C3 -179.3(10) . . . . ?
C1 O1 C2B C3B 120(3) . . . . ?
Ru1 S4 C4 O2 -169.9(8) . . . . ?
Ru1 S4 C4 S3 9.0(4) . . . . ?
Ru1 S3 C4 O2 169.7(7) . . . . ?
Ru1 S3 C4 S4 -9.3(4) . . . . ?
S4 C4 O2 C5 8.4(11) . . . . ?
S3 C4 O2 C5 -170.5(6) . . . . ?
C4 O2 C5 C6 161.9(8) . . . . ?
C10 P1 C7 C8 -173.2(5) . . . . ?
C16 P1 C7 C8 -68.0(6) . . . . ?
Ru1 P1 C7 C8 62.0(6) . . . . ?
P1 C7 C8 C9 -72.3(8) . . . . ?
C7 C8 C9 P2 72.1(8) . . . . ?
C7 P1 C10 C11 -34.2(8) . . . . ?
C16 P1 C10 C11 -136.6(7) . . . . ?
Ru1 P1 C10 C11 91.9(7) . . . . ?
C7 P1 C10 C15 156.7(6) . . . . ?
C16 P1 C10 C15 54.3(7) . . . . ?
Ru1 P1 C10 C15 -77.2(6) . . . . ?
C15 C10 C11 C12 -0.9(13) . . . . ?
P1 C10 C11 C12 -170.2(7) . . . . ?
C10 C11 C12 C13 0.8(15) . . . . ?
C11 C12 C13 C14 -1.2(14) . . . . ?
C12 C13 C14 C15 1.7(13) . . . . ?
C11 C10 C15 C14 1.3(12) . . . . ?
P1 C10 C15 C14 170.9(6) . . . . ?
C13 C14 C15 C10 -1.8(12) . . . . ?
C10 P1 C16 C21 -147.8(8) . . . . ?
C7 P1 C16 C21 106.0(8) . . . . ?
Ru1 P1 C16 C21 -20.8(9) . . . . ?
C10 P1 C16 C17 35.8(9) . . . . ?
C7 P1 C16 C17 -70.3(9) . . . . ?
Ru1 P1 C16 C17 162.9(7) . . . . ?
C21 C16 C17 C18 -2.0(15) . . . . ?
P1 C16 C17 C18 174.4(7) . . . . ?
C16 C17 C18 C19 1.5(16) . . . . ?
C17 C18 C19 C20 -1.7(16) . . . . ?
C18 C19 C20 C21 2.5(15) . . . . ?
C17 C16 C21 C20 2.8(14) . . . . ?
P1 C16 C21 C20 -173.6(7) . . . . ?
C19 C20 C21 C16 -3.0(13) . . . . ?
C27 C22 C23 C24 -2(2) . . . . ?
P2 C22 C23 C24 178.8(11) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C23 C22 C27 C26 0(2) . . . . ?
P2 C22 C27 C26 179.7(12) . . . . ?
C25 C26 C27 C22 1(2) . . . . ?
C27B C22B C23B C24B 4(10) . . . . ?
P2 C22B C23B C24B 179(5) . . . . ?
C22B C23B C24B C25B -5(10) . . . . ?
C23B C24B C25B C26B -2(10) . . . . ?
C24B C25B C26B C27B 10(10) . . . . ?
C23B C22B C27B C26B 4(10) . . . . ?
P2 C22B C27B C26B -171(5) . . . . ?
C25B C26B C27B C22B -11(10) . . . . ?
C27 C22 P2 C28 -97.8(14) . . . . ?
C23 C22 P2 C28 81.8(12) . . . . ?
C27 C22 P2 C9 3.7(15) . . . . ?
C23 C22 P2 C9 -176.7(11) . . . . ?
C27 C22 P2 Ru1 130.7(14) . . . . ?
C23 C22 P2 Ru1 -49.7(12) . . . . ?
C8 C9 P2 C22 73.7(8) . . . . ?
C8 C9 P2 C28 177.5(6) . . . . ?
C8 C9 P2 C22B 81(2) . . . . ?
C8 C9 P2 Ru1 -57.2(6) . . . . ?
C22 P2 C28 C33 31.3(9) . . . . ?
C9 P2 C28 C33 -73.2(7) . . . . ?
C22B P2 C28 C33 38(2) . . . . ?
Ru1 P2 C28 C33 164.2(5) . . . . ?
C22 P2 C28 C29 -152.7(8) . . . . ?
C9 P2 C28 C29 102.9(7) . . . . ?
C22B P2 C28 C29 -146(2) . . . . ?
Ru1 P2 C28 C29 -19.7(8) . . . . ?
C33 C28 C29 C30 -0.9(12) . . . . ?
P2 C28 C29 C30 -177.1(6) . . . . ?
C28 C29 C30 C31 0.7(12) . . . . ?
C29 C30 C31 C32 0.0(13) . . . . ?
C30 C31 C32 C33 -0.4(13) . . . . ?
C29 C28 C33 C32 0.5(12) . . . . ?
P2 C28 C33 C32 176.7(6) . . . . ?
C31 C32 C33 C28 0.1(13) . . . . ?

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc20847p
_database_code_depnum_ccdc_archive 'CCDC 1854861'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-06T16:41:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H38 Fe O2 P2 Ru S4'
_chemical_formula_sum            'C40 H38 Fe O2 P2 Ru S4'
_chemical_formula_weight         897.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   19.1300(9)
_cell_length_b                   9.7269(3)
_cell_length_c                   22.0104(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.313(2)
_cell_angle_gamma                90
_cell_volume                     3702.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1972
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.71
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_T_max  0.8620
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.914

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_number            56273
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.185
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             7566
_reflns_number_gt                5587
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7566
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.083
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Fe Fe 0.3463 0.8444 '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_
_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 0.11678(2) 0.05975(2) 0.34223(2) 0.01024(8) Uani 1 1 d . . . . .
S1 S 0.10109(6) -0.16183(8) 0.38265(5) 0.0137(2) Uani 1 1 d . . . . .
S2 S 0.21089(6) -0.09788(8) 0.33165(5) 0.0139(2) Uani 1 1 d . . . . .
C1 C 0.1732(2) -0.2187(3) 0.36448(17) 0.0147(8) Uani 1 1 d . . . . .
O1 O 0.19581(15) -0.3488(2) 0.37770(12) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.2654(2) -0.3939(3) 0.37084(19) 0.0219(9) Uani 1 1 d . . . . .
H2A H 0.286426 -0.477651 0.398197 0.026 Uiso 1 1 calc R U . . .
H2B H 0.305372 -0.321199 0.388034 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2475(2) -0.4242(3) 0.29833(19) 0.0250(10) Uani 1 1 d . . . . .
H3A H 0.205307 -0.491145 0.28026 0.037 Uiso 1 1 calc R U . . .
H3B H 0.29362 -0.461869 0.295624 0.037 Uiso 1 1 calc R U . . .
H3C H 0.232041 -0.339064 0.272075 0.037 Uiso 1 1 calc R U . . .
S3 S 0.13329(6) 0.25092(8) 0.28286(5) 0.0150(2) Uani 1 1 d . . . . .
S4 S 0.03691(6) 0.02156(8) 0.22087(4) 0.0151(2) Uani 1 1 d . . . . .
C4 C 0.0713(2) 0.1765(3) 0.21120(18) 0.0157(8) Uani 1 1 d . . . . .
O2 O 0.04806(15) 0.2315(2) 0.15012(12) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.0740(2) 0.3718(3) 0.14702(18) 0.0194(9) Uani 1 1 d . . . . .
H5A H 0.129975 0.372641 0.15848 0.023 Uiso 1 1 calc R U . . .
H5B H 0.064748 0.431614 0.179263 0.023 Uiso 1 1 calc R U . . .
C6 C 0.0286(2) 0.4223(4) 0.07663(19) 0.0273(10) Uani 1 1 d . . . . .
H6A H 0.037462 0.361352 0.045178 0.041 Uiso 1 1 calc R U . . .
H6B H 0.045184 0.515735 0.072439 0.041 Uiso 1 1 calc R U . . .
H6C H -0.026607 0.422843 0.066248 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2620(2) -0.0203(3) 0.50097(17) 0.0121(8) Uani 1 1 d . . . . .
P1 P 0.21575(6) 0.12422(8) 0.44364(5) 0.0120(2) Uani 1 1 d . . . . .
C8 C 0.2286(2) -0.0810(3) 0.53933(17) 0.0153(8) Uani 1 1 d . . . . .
H8 H 0.185244 -0.03894 0.542077 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2583(2) -0.2030(3) 0.57374(17) 0.0182(9) Uani 1 1 d . . . . .
H9 H 0.234842 -0.243324 0.599794 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3213(2) -0.2665(3) 0.57055(18) 0.0207(10) Uani 1 1 d . . . . .
H10 H 0.340522 -0.350828 0.593345 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3561(2) -0.2052(3) 0.53368(18) 0.0205(9) Uani 1 1 d . . . . .
H11 H 0.399985 -0.24708 0.531796 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3270(2) -0.0823(3) 0.49920(18) 0.0162(9) Uani 1 1 d . . . . .
H12 H 0.351625 -0.040715 0.474411 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2994(2) 0.2068(3) 0.43732(18) 0.0135(8) Uani 1 1 d . . . . .
C14 C 0.3517(2) 0.2832(3) 0.49167(19) 0.0198(9) Uani 1 1 d . . . . .
H14 H 0.345029 0.28766 0.532002 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4132(2) 0.3529(3) 0.4877(2) 0.0220(10) Uani 1 1 d . . . . .
H15 H 0.44848 0.403095 0.525376 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4231(2) 0.3490(3) 0.4286(2) 0.0217(9) Uani 1 1 d . . . . .
H16 H 0.464063 0.398536 0.425267 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3730(2) 0.2729(3) 0.37527(19) 0.0204(9) Uani 1 1 d . . . . .
H17 H 0.379878 0.269019 0.335047 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3122(2) 0.2013(3) 0.37939(18) 0.0153(9) Uani 1 1 d . . . . .
H18 H 0.278839 0.1477 0.342209 0.018 Uiso 1 1 calc R U . . .
C19 C 0.2018(2) 0.2553(3) 0.49620(17) 0.0128(8) Uani 1 1 d . . . . .
C20 C 0.2147(2) 0.2594(3) 0.56508(18) 0.0165(9) Uani 1 1 d . . . . .
H20 H 0.23373 0.185586 0.596112 0.02 Uiso 1 1 calc R U . . .
C21 C 0.1945(2) 0.3920(3) 0.57968(19) 0.0219(9) Uani 1 1 d . . . . .
H21 H 0.197579 0.422226 0.621785 0.026 Uiso 1 1 calc R U . . .
C22 C 0.1687(2) 0.4714(3) 0.51933(19) 0.0207(9) Uani 1 1 d . . . . .
H22 H 0.151343 0.564025 0.514229 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1736(2) 0.3888(3) 0.46883(18) 0.0144(8) Uani 1 1 d . . . . .
H23 H 0.160371 0.416796 0.423893 0.017 Uiso 1 1 calc R U . . .
C24 C 0.0119(2) 0.2063(3) 0.42632(17) 0.0115(8) Uani 1 1 d . . . . .
C25 C 0.0448(2) 0.1159(3) 0.48288(17) 0.0139(8) Uani 1 1 d . . . . .
H25 H 0.066805 0.028415 0.482756 0.017 Uiso 1 1 calc R U . . .
C26 C 0.0393(2) 0.1769(3) 0.53877(18) 0.0175(9) Uani 1 1 d . . . . .
H26 H 0.056947 0.138419 0.582499 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0026(2) 0.3058(3) 0.51789(18) 0.0159(9) Uani 1 1 d . . . . .
H27 H -0.008648 0.369078 0.545351 0.019 Uiso 1 1 calc R U . . .
C28 C -0.0144(2) 0.3248(3) 0.44910(18) 0.0150(9) Uani 1 1 d . . . . .
H28 H -0.039127 0.402839 0.422662 0.018 Uiso 1 1 calc R U . . .
P2 P 0.00879(6) 0.15772(8) 0.34586(5) 0.0112(2) Uani 1 1 d . . . . .
C29 C -0.0290(2) 0.3097(3) 0.29302(17) 0.0111(8) Uani 1 1 d . . . . .
C30 C 0.0011(2) 0.4411(3) 0.31631(18) 0.0159(8) Uani 1 1 d . . . . .
H30 H 0.035327 0.453769 0.362313 0.019 Uiso 1 1 calc R U . . .
C31 C -0.0187(2) 0.5525(3) 0.27286(19) 0.0218(9) Uani 1 1 d . . . . .
H31 H 0.001881 0.640879 0.289268 0.026 Uiso 1 1 calc R U . . .
C32 C -0.0681(2) 0.5357(3) 0.20619(19) 0.0212(9) Uani 1 1 d . . . . .
H32 H -0.080839 0.611998 0.176444 0.025 Uiso 1 1 calc R U . . .
C33 C -0.0993(2) 0.4074(3) 0.18229(18) 0.0189(9) Uani 1 1 d . . . . .
H33 H -0.133594 0.39599 0.136213 0.023 Uiso 1 1 calc R U . . .
C34 C -0.0804(2) 0.2956(3) 0.22557(17) 0.0132(8) Uani 1 1 d . . . . .
H34 H -0.102864 0.208371 0.209026 0.016 Uiso 1 1 calc R U . . .
C35 C -0.0797(2) 0.0516(3) 0.31532(17) 0.0115(8) Uani 1 1 d . . . . .
C36 C -0.1440(2) 0.0986(3) 0.32423(17) 0.0149(8) Uani 1 1 d . . . . .
H36 H -0.141433 0.184904 0.345325 0.018 Uiso 1 1 calc R U . . .
C37 C -0.2110(2) 0.0215(3) 0.30281(17) 0.0157(8) Uani 1 1 d . . . . .
H37 H -0.253881 0.055232 0.309451 0.019 Uiso 1 1 calc R U . . .
C38 C -0.2163(2) -0.1046(3) 0.27171(18) 0.0181(9) Uani 1 1 d . . . . .
H38 H -0.262499 -0.157167 0.256636 0.022 Uiso 1 1 calc R U . . .
C39 C -0.1531(2) -0.1526(3) 0.26302(17) 0.0166(9) Uani 1 1 d . . . . .
H39 H -0.155854 -0.239369 0.242333 0.02 Uiso 1 1 calc R U . . .
C40 C -0.0860(2) -0.0760(3) 0.28399(16) 0.0121(8) Uani 1 1 d . . . . .
H40 H -0.043538 -0.11046 0.27706 0.014 Uiso 1 1 calc R U . . .
Fe1 Fe 0.10229(3) 0.29525(4) 0.50357(3) 0.01274(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 P2 2.3072(10) . ?
Ru1 P1 2.3121(10) . ?
Ru1 S3 2.3703(9) . ?
Ru1 S1 2.3990(8) . ?
Ru1 S2 2.4505(9) . ?
Ru1 S4 2.4735(9) . ?
S1 C1 1.686(4) . ?
S2 C1 1.693(3) . ?
C1 O1 1.329(4) . ?
O1 C2 1.470(4) . ?
C2 C3 1.511(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
S3 C4 1.679(4) . ?
S4 C4 1.694(3) . ?
C4 O2 1.334(4) . ?
O2 C5 1.464(4) . ?
C5 C6 1.498(5) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.390(5) . ?
C7 C12 1.398(5) . ?
C7 P1 1.843(3) . ?
P1 C19 1.816(3) . ?
P1 C13 1.849(4) . ?
C8 C9 1.392(4) . ?
C8 H8 0.95 . ?
C9 C10 1.384(5) . ?
C9 H9 0.95 . ?
C10 C11 1.384(5) . ?
C10 H10 0.95 . ?
C11 C12 1.398(4) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C18 1.398(5) . ?
C13 C14 1.400(5) . ?
C14 C15 1.393(5) . ?
C14 H14 0.95 . ?
C15 C16 1.392(5) . ?
C15 H15 0.95 . ?
C16 C17 1.372(5) . ?
C16 H16 0.95 . ?
C17 C18 1.391(5) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.429(5) . ?
C19 C23 1.436(4) . ?
C19 Fe1 2.016(4) . ?
C20 C21 1.422(5) . ?
C20 Fe1 2.022(4) . ?
C20 H20 0.95 . ?
C21 C22 1.430(5) . ?
C21 Fe1 2.068(4) . ?
C21 H21 0.95 . ?
C22 C23 1.407(5) . ?
C22 Fe1 2.073(3) . ?
C22 H22 0.95 . ?
C23 Fe1 2.041(4) . ?
C23 H23 0.95 . ?
C24 C25 1.432(4) . ?
C24 C28 1.432(4) . ?
C24 P2 1.809(3) . ?
C24 Fe1 2.028(3) . ?
C25 C26 1.410(5) . ?
C25 Fe1 2.009(3) . ?
C25 H25 0.95 . ?
C26 C27 1.414(4) . ?
C26 Fe1 2.044(4) . ?
C26 H26 0.95 . ?
C27 C28 1.418(5) . ?
C27 Fe1 2.063(4) . ?
C27 H27 0.95 . ?
C28 Fe1 2.053(4) . ?
C28 H28 0.95 . ?
P2 C29 1.828(3) . ?
P2 C35 1.847(3) . ?
C29 C34 1.394(5) . ?
C29 C30 1.405(4) . ?
C30 C31 1.387(4) . ?
C30 H30 0.95 . ?
C31 C32 1.374(5) . ?
C31 H31 0.95 . ?
C32 C33 1.386(5) . ?
C32 H32 0.95 . ?
C33 C34 1.388(4) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C40 1.400(4) . ?
C35 C36 1.402(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.95 . ?
C37 C38 1.388(4) . ?
C37 H37 0.95 . ?
C38 C39 1.383(5) . ?
C38 H38 0.95 . ?
C39 C40 1.381(5) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?

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
P2 Ru1 P1 103.32(3) . . ?
P2 Ru1 S3 91.57(3) . . ?
P1 Ru1 S3 94.15(3) . . ?
P2 Ru1 S1 95.88(3) . . ?
P1 Ru1 S1 93.80(3) . . ?
S3 Ru1 S1 167.57(3) . . ?
P2 Ru1 S2 165.19(3) . . ?
P1 Ru1 S2 85.98(3) . . ?
S3 Ru1 S2 99.32(3) . . ?
S1 Ru1 S2 71.73(3) . . ?
P2 Ru1 S4 87.17(3) . . ?
P1 Ru1 S4 162.94(4) . . ?
S3 Ru1 S4 71.87(3) . . ?
S1 Ru1 S4 98.52(3) . . ?
S2 Ru1 S4 86.73(3) . . ?
C1 S1 Ru1 87.83(11) . . ?
C1 S2 Ru1 85.99(12) . . ?
O1 C1 S1 118.9(3) . . ?
O1 C1 S2 126.7(3) . . ?
S1 C1 S2 114.45(18) . . ?
C1 O1 C2 119.0(3) . . ?
O1 C2 C3 111.1(3) . . ?
O1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S3 Ru1 88.43(12) . . ?
C4 S4 Ru1 84.74(13) . . ?
O2 C4 S3 124.8(2) . . ?
O2 C4 S4 120.2(3) . . ?
S3 C4 S4 114.9(2) . . ?
C4 O2 C5 116.6(3) . . ?
O2 C5 C6 107.2(3) . . ?
O2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 P1 122.0(3) . . ?
C12 C7 P1 118.9(3) . . ?
C19 P1 C7 104.93(15) . . ?
C19 P1 C13 96.36(16) . . ?
C7 P1 C13 101.83(16) . . ?
C19 P1 Ru1 121.50(12) . . ?
C7 P1 Ru1 114.18(11) . . ?
C13 P1 Ru1 115.04(12) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 117.4(3) . . ?
C18 C13 P1 123.1(3) . . ?
C14 C13 P1 119.4(3) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C20 C19 C23 106.4(3) . . ?
C20 C19 P1 133.6(3) . . ?
C23 C19 P1 119.9(3) . . ?
C20 C19 Fe1 69.5(2) . . ?
C23 C19 Fe1 70.2(2) . . ?
P1 C19 Fe1 125.98(18) . . ?
C21 C20 C19 109.0(3) . . ?
C21 C20 Fe1 71.4(2) . . ?
C19 C20 Fe1 69.1(2) . . ?
C21 C20 H20 125.5 . . ?
C19 C20 H20 125.5 . . ?
Fe1 C20 H20 125.6 . . ?
C20 C21 C22 107.4(3) . . ?
C20 C21 Fe1 67.9(2) . . ?
C22 C21 Fe1 70.0(2) . . ?
C20 C21 H21 126.3 . . ?
C22 C21 H21 126.3 . . ?
Fe1 C21 H21 127.3 . . ?
C23 C22 C21 108.2(3) . . ?
C23 C22 Fe1 68.80(19) . . ?
C21 C22 Fe1 69.6(2) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Fe1 C22 H22 127.2 . . ?
C22 C23 C19 109.0(3) . . ?
C22 C23 Fe1 71.2(2) . . ?
C19 C23 Fe1 68.3(2) . . ?
C22 C23 H23 125.5 . . ?
C19 C23 H23 125.5 . . ?
Fe1 C23 H23 126.5 . . ?
C25 C24 C28 106.2(3) . . ?
C25 C24 P2 120.6(2) . . ?
C28 C24 P2 133.2(3) . . ?
C25 C24 Fe1 68.49(19) . . ?
C28 C24 Fe1 70.41(19) . . ?
P2 C24 Fe1 126.28(19) . . ?
C26 C25 C24 109.3(3) . . ?
C26 C25 Fe1 71.00(19) . . ?
C24 C25 Fe1 69.97(18) . . ?
C26 C25 H25 125.3 . . ?
C24 C25 H25 125.3 . . ?
Fe1 C25 H25 125.3 . . ?
C25 C26 C27 107.5(3) . . ?
C25 C26 Fe1 68.3(2) . . ?
C27 C26 Fe1 70.6(2) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 H26 126.2 . . ?
Fe1 C26 H26 126.4 . . ?
C26 C27 C28 108.6(3) . . ?
C26 C27 Fe1 69.1(2) . . ?
C28 C27 Fe1 69.5(2) . . ?
C26 C27 H27 125.7 . . ?
C28 C27 H27 125.7 . . ?
Fe1 C27 H27 127.3 . . ?
C27 C28 C24 108.3(3) . . ?
C27 C28 Fe1 70.2(2) . . ?
C24 C28 Fe1 68.5(2) . . ?
C27 C28 H28 125.8 . . ?
C24 C28 H28 125.8 . . ?
Fe1 C28 H28 127 . . ?
C24 P2 C29 104.48(15) . . ?
C24 P2 C35 98.26(16) . . ?
C29 P2 C35 99.74(15) . . ?
C24 P2 Ru1 119.11(12) . . ?
C29 P2 Ru1 115.35(12) . . ?
C35 P2 Ru1 116.86(11) . . ?
C34 C29 C30 118.1(3) . . ?
C34 C29 P2 120.3(2) . . ?
C30 C29 P2 121.0(3) . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C40 C35 C36 117.6(3) . . ?
C40 C35 P2 123.2(3) . . ?
C36 C35 P2 119.3(2) . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C25 Fe1 C19 105.00(14) . . ?
C25 Fe1 C20 108.96(14) . . ?
C19 Fe1 C20 41.43(13) . . ?
C25 Fe1 C24 41.54(13) . . ?
C19 Fe1 C24 110.23(14) . . ?
C20 Fe1 C24 140.27(13) . . ?
C25 Fe1 C23 133.75(14) . . ?
C19 Fe1 C23 41.46(12) . . ?
C20 Fe1 C23 68.76(14) . . ?
C24 Fe1 C23 110.04(14) . . ?
C25 Fe1 C26 40.70(13) . . ?
C19 Fe1 C26 130.70(14) . . ?
C20 Fe1 C26 106.27(15) . . ?
C24 Fe1 C26 69.40(14) . . ?
C23 Fe1 C26 171.96(13) . . ?
C25 Fe1 C28 68.64(14) . . ?
C19 Fe1 C28 143.93(14) . . ?
C20 Fe1 C28 174.08(15) . . ?
C24 Fe1 C28 41.06(12) . . ?
C23 Fe1 C28 116.93(14) . . ?
C26 Fe1 C28 68.27(14) . . ?
C25 Fe1 C27 68.00(14) . . ?
C19 Fe1 C27 170.96(13) . . ?
C20 Fe1 C27 133.94(15) . . ?
C24 Fe1 C27 68.73(14) . . ?
C23 Fe1 C27 147.58(13) . . ?
C26 Fe1 C27 40.26(13) . . ?
C28 Fe1 C27 40.29(13) . . ?
C25 Fe1 C21 140.71(14) . . ?
C19 Fe1 C21 69.21(14) . . ?
C20 Fe1 C21 40.65(13) . . ?
C24 Fe1 C21 177.68(14) . . ?
C23 Fe1 C21 67.99(15) . . ?
C26 Fe1 C21 112.74(15) . . ?
C28 Fe1 C21 138.36(14) . . ?
C27 Fe1 C21 112.19(15) . . ?
C25 Fe1 C22 173.49(15) . . ?
C19 Fe1 C22 68.92(13) . . ?
C20 Fe1 C22 68.27(14) . . ?
C24 Fe1 C22 137.28(14) . . ?
C23 Fe1 C22 39.98(13) . . ?
C26 Fe1 C22 145.21(14) . . ?
C28 Fe1 C22 114.70(14) . . ?
C27 Fe1 C22 118.29(14) . . ?
C21 Fe1 C22 40.40(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 O1 178.9(3) . . . . ?
Ru1 S1 C1 S2 0.07(18) . . . . ?
Ru1 S2 C1 O1 -178.8(3) . . . . ?
Ru1 S2 C1 S1 -0.07(18) . . . . ?
S1 C1 O1 C2 -171.6(3) . . . . ?
S2 C1 O1 C2 7.1(5) . . . . ?
C1 O1 C2 C3 -81.1(4) . . . . ?
Ru1 S3 C4 O2 178.1(3) . . . . ?
Ru1 S3 C4 S4 -1.01(19) . . . . ?
Ru1 S4 C4 O2 -178.2(3) . . . . ?
Ru1 S4 C4 S3 0.97(19) . . . . ?
S3 C4 O2 C5 -5.5(5) . . . . ?
S4 C4 O2 C5 173.6(3) . . . . ?
C4 O2 C5 C6 -168.4(3) . . . . ?
C8 C7 P1 C19 56.2(3) . . . . ?
C12 C7 P1 C19 -132.5(3) . . . . ?
C8 C7 P1 C13 156.2(3) . . . . ?
C12 C7 P1 C13 -32.5(3) . . . . ?
C8 C7 P1 Ru1 -79.2(3) . . . . ?
C12 C7 P1 Ru1 92.1(3) . . . . ?
C12 C7 C8 C9 -1.7(5) . . . . ?
P1 C7 C8 C9 169.7(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
C8 C7 C12 C11 2.0(5) . . . . ?
P1 C7 C12 C11 -169.6(3) . . . . ?
C19 P1 C13 C18 -144.5(3) . . . . ?
C7 P1 C13 C18 108.7(3) . . . . ?
Ru1 P1 C13 C18 -15.3(3) . . . . ?
C19 P1 C13 C14 33.0(3) . . . . ?
C7 P1 C13 C14 -73.7(3) . . . . ?
Ru1 P1 C13 C14 162.3(2) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
P1 C13 C14 C15 -176.7(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C17 -1.8(5) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C16 C17 C18 C13 1.3(5) . . . . ?
C14 C13 C18 C17 -2.1(5) . . . . ?
P1 C13 C18 C17 175.5(3) . . . . ?
C7 P1 C19 C20 -4.5(4) . . . . ?
C13 P1 C19 C20 -108.5(4) . . . . ?
Ru1 P1 C19 C20 126.9(3) . . . . ?
C7 P1 C19 C23 173.9(3) . . . . ?
C13 P1 C19 C23 69.8(3) . . . . ?
Ru1 P1 C19 C23 -54.8(3) . . . . ?
C7 P1 C19 Fe1 -99.9(2) . . . . ?
C13 P1 C19 Fe1 156.0(2) . . . . ?
Ru1 P1 C19 Fe1 31.5(3) . . . . ?
C23 C19 C20 C21 0.4(4) . . . . ?
P1 C19 C20 C21 178.8(3) . . . . ?
Fe1 C19 C20 C21 -60.5(3) . . . . ?
C23 C19 C20 Fe1 60.8(2) . . . . ?
P1 C19 C20 Fe1 -120.7(3) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
Fe1 C20 C21 C22 -59.0(3) . . . . ?
C19 C20 C21 Fe1 59.0(3) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
Fe1 C21 C22 C23 -58.1(3) . . . . ?
C20 C21 C22 Fe1 57.8(3) . . . . ?
C21 C22 C23 C19 0.6(4) . . . . ?
Fe1 C22 C23 C19 -58.1(2) . . . . ?
C21 C22 C23 Fe1 58.6(3) . . . . ?
C20 C19 C23 C22 -0.6(4) . . . . ?
P1 C19 C23 C22 -179.3(3) . . . . ?
Fe1 C19 C23 C22 59.8(3) . . . . ?
C20 C19 C23 Fe1 -60.4(2) . . . . ?
P1 C19 C23 Fe1 120.9(3) . . . . ?
C28 C24 C25 C26 -0.3(4) . . . . ?
P2 C24 C25 C26 -179.3(3) . . . . ?
Fe1 C24 C25 C26 60.3(3) . . . . ?
C28 C24 C25 Fe1 -60.7(2) . . . . ?
P2 C24 C25 Fe1 120.4(3) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
Fe1 C25 C26 C27 60.0(3) . . . . ?
C24 C25 C26 Fe1 -59.7(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
Fe1 C26 C27 C28 58.4(3) . . . . ?
C25 C26 C27 Fe1 -58.5(3) . . . . ?
C26 C27 C28 C24 -0.1(4) . . . . ?
Fe1 C27 C28 C24 58.1(2) . . . . ?
C26 C27 C28 Fe1 -58.2(3) . . . . ?
C25 C24 C28 C27 0.3(4) . . . . ?
P2 C24 C28 C27 179.0(3) . . . . ?
Fe1 C24 C28 C27 -59.1(3) . . . . ?
C25 C24 C28 Fe1 59.4(2) . . . . ?
P2 C24 C28 Fe1 -121.8(3) . . . . ?
C25 C24 P2 C29 -174.9(3) . . . . ?
C28 C24 P2 C29 6.5(4) . . . . ?
Fe1 C24 P2 C29 -90.3(2) . . . . ?
C25 C24 P2 C35 82.8(3) . . . . ?
C28 C24 P2 C35 -95.9(4) . . . . ?
Fe1 C24 P2 C35 167.36(19) . . . . ?
C25 C24 P2 Ru1 -44.3(3) . . . . ?
C28 C24 P2 Ru1 137.0(3) . . . . ?
Fe1 C24 P2 Ru1 40.2(2) . . . . ?
C24 P2 C29 C34 -141.6(3) . . . . ?
C35 P2 C29 C34 -40.4(3) . . . . ?
Ru1 P2 C29 C34 85.7(3) . . . . ?
C24 P2 C29 C30 47.5(3) . . . . ?
C35 P2 C29 C30 148.7(3) . . . . ?
Ru1 P2 C29 C30 -85.2(3) . . . . ?
C34 C29 C30 C31 -1.4(6) . . . . ?
P2 C29 C30 C31 169.7(3) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C29 -1.3(6) . . . . ?
C30 C29 C34 C33 2.1(5) . . . . ?
P2 C29 C34 C33 -169.0(3) . . . . ?
C24 P2 C35 C40 -135.9(3) . . . . ?
C29 P2 C35 C40 117.7(3) . . . . ?
Ru1 P2 C35 C40 -7.3(3) . . . . ?
C24 P2 C35 C36 43.3(3) . . . . ?
C29 P2 C35 C36 -63.1(3) . . . . ?
Ru1 P2 C35 C36 171.9(2) . . . . ?
C40 C35 C36 C37 0.0(5) . . . . ?
P2 C35 C36 C37 -179.2(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C39 C40 C35 0.7(5) . . . . ?
C36 C35 C40 C39 -0.3(5) . . . . ?
P2 C35 C40 C39 178.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A S3 0.98 2.87 3.774(4) 153 1_545 yes
C3 H3C S2 0.98 2.8 3.397(3) 120 . yes
C18 H18 S2 0.95 2.68 3.404(3) 133.3 . yes
C18 H18 S3 0.95 2.71 3.201(4) 112.7 . yes
C40 H40 S1 0.95 2.79 3.403(4) 122.7 . yes
C40 H40 S4 0.95 2.68 3.340(4) 127.2 . yes

####################################################################### 
# 
# 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_Ru(SSCOEt)2(dppe)
_audit_block_doi                 10.5517/ccdc.csd.cc20841h
_database_code_depnum_ccdc_archive 'CCDC 1854855'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;

_audit_creation_date             2018-04-04T17:15:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H34 O2 P2 Ru S4'
_chemical_formula_sum            'C32 H34 O2 P2 Ru S4'
_chemical_formula_weight         741.84
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.1196(6)
_cell_length_b                   14.0834(10)
_cell_length_c                   20.6451(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3233.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1982
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.31
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.802
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.812

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.011319
_diffrn_orient_matrix_ub_12      -0.057352
_diffrn_orient_matrix_ub_13      -0.0279
_diffrn_orient_matrix_ub_21      0.05993
_diffrn_orient_matrix_ub_22      0.025653
_diffrn_orient_matrix_ub_23      -0.031592
_diffrn_orient_matrix_ub_31      0.066091
_diffrn_orient_matrix_ub_32      -0.033083
_diffrn_orient_matrix_ub_33      0.023869
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_number            51408
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.808
_reflns_number_total             9865
_reflns_number_gt                8378
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9865
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3093 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.53330(3) 0.99178(2) 0.52229(2) 0.00977(8) Uani 1 1 d . . . . .
S1 S 0.70153(9) 0.89326(8) 0.54560(5) 0.0125(2) Uani 1 1 d . . . . .
S2 S 0.51995(10) 0.94075(9) 0.63760(5) 0.0152(2) Uani 1 1 d . . . . .
C1 C 0.6538(4) 0.8878(3) 0.62276(19) 0.0130(9) Uani 1 1 d . . . . .
O1 O 0.7143(3) 0.8477(2) 0.67194(13) 0.0190(8) Uani 1 1 d . . . . .
C2 C 0.8367(4) 0.8157(4) 0.6573(2) 0.0206(11) Uani 1 1 d . . . . .
H2A H 0.880136 0.864647 0.631983 0.025 Uiso 1 1 calc R U . . .
H2B H 0.834581 0.756302 0.631653 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8983(4) 0.7992(4) 0.7210(2) 0.0280(13) Uani 1 1 d . . . . .
H3A H 0.902733 0.859054 0.74505 0.042 Uiso 1 1 calc R U . . .
H3B H 0.979736 0.775067 0.713329 0.042 Uiso 1 1 calc R U . . .
H3C H 0.85258 0.752558 0.746231 0.042 Uiso 1 1 calc R U . . .
S3 S 0.34109(9) 1.06654(8) 0.51465(5) 0.0136(2) Uani 1 1 d . . . . .
S4 S 0.38580(9) 0.87016(8) 0.48903(5) 0.0137(2) Uani 1 1 d . . . . .
C4 C 0.2863(3) 0.9605(3) 0.4900(2) 0.0145(9) Uani 1 1 d . . . . .
O2 O 0.1703(2) 0.9552(2) 0.47454(16) 0.0212(7) Uani 1 1 d . . . . .
C5 C 0.1228(4) 0.8634(4) 0.4523(2) 0.0250(11) Uani 1 1 d . . . . .
H5A H 0.158709 0.81079 0.477497 0.03 Uiso 1 1 calc R U . . .
H5B H 0.141566 0.853661 0.405888 0.03 Uiso 1 1 calc R U . . .
C6 C -0.0106(4) 0.8668(4) 0.4625(2) 0.0291(12) Uani 1 1 d . . . . .
H6A H -0.027985 0.868671 0.509009 0.044 Uiso 1 1 calc R U . . .
H6B H -0.047637 0.810166 0.443405 0.044 Uiso 1 1 calc R U . . .
H6C H -0.043499 0.923725 0.441715 0.044 Uiso 1 1 calc R U . . .
P1 P 0.63224(9) 1.12788(9) 0.54419(5) 0.0110(2) Uani 1 1 d . . . . .
C7 C 0.6542(4) 1.1934(3) 0.46808(19) 0.0140(9) Uani 1 1 d . . . . .
H7A H 0.581506 1.231536 0.458596 0.017 Uiso 1 1 calc R U . . .
H7B H 0.722922 1.237592 0.472875 0.017 Uiso 1 1 calc R U . . .
C8 C 0.6786(4) 1.1253(3) 0.41154(19) 0.0146(10) Uani 1 1 d . . . . .
H8A H 0.764273 1.106175 0.411862 0.018 Uiso 1 1 calc R U . . .
H8B H 0.662078 1.157956 0.370032 0.018 Uiso 1 1 calc R U . . .
P2 P 0.58294(9) 1.01887(9) 0.41804(5) 0.0115(2) Uani 1 1 d . . . . .
C9 C 0.5606(4) 1.2164(3) 0.5971(2) 0.0137(10) Uani 1 1 d . . . . .
C10 C 0.4783(4) 1.1885(3) 0.6442(2) 0.0180(10) Uani 1 1 d . . . . .
H10 H 0.452932 1.124187 0.646117 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4330(4) 1.2535(4) 0.6883(2) 0.0223(11) Uani 1 1 d . . . . .
H11 H 0.379499 1.233043 0.721379 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4654(4) 1.3476(4) 0.6843(2) 0.0203(10) Uani 1 1 d . . . . .
H12 H 0.434461 1.391942 0.714739 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5426(4) 1.3776(3) 0.6362(2) 0.0199(10) Uani 1 1 d . . . . .
H13 H 0.562761 1.442938 0.63246 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5909(4) 1.3117(4) 0.5932(2) 0.0170(10) Uani 1 1 d . . . . .
H14 H 0.645513 1.332381 0.560765 0.02 Uiso 1 1 calc R U . . .
C15 C 0.7818(3) 1.1178(3) 0.58051(19) 0.0126(9) Uani 1 1 d . . . . .
C16 C 0.7906(4) 1.1021(4) 0.6472(2) 0.0191(10) Uani 1 1 d . . . . .
H16 H 0.720397 1.104295 0.673384 0.023 Uiso 1 1 calc R U . . .
C17 C 0.9012(4) 1.0833(4) 0.6753(2) 0.0264(12) Uani 1 1 d . . . . .
H17 H 0.906531 1.074116 0.720779 0.032 Uiso 1 1 calc R U . . .
C18 C 1.0041(4) 1.0778(4) 0.6377(2) 0.0223(11) Uani 1 1 d . . . . .
H18 H 1.079465 1.063731 0.657076 0.027 Uiso 1 1 calc R U . . .
C19 C 0.9963(4) 1.0930(3) 0.5717(2) 0.0184(10) Uani 1 1 d . . . . .
H19 H 1.066604 1.089796 0.545662 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8863(3) 1.1130(3) 0.5435(2) 0.0171(10) Uani 1 1 d . . . . .
H20 H 0.881953 1.123662 0.49815 0.021 Uiso 1 1 calc R U . . .
C21 C 0.4623(4) 1.0389(3) 0.35889(18) 0.0127(9) Uani 1 1 d . . . . .
C22 C 0.4167(4) 1.1299(4) 0.34767(19) 0.0153(10) Uani 1 1 d . . . . .
H22 H 0.448637 1.182804 0.370444 0.018 Uiso 1 1 calc R U . . .
C23 C 0.3241(4) 1.1427(4) 0.3029(2) 0.0200(11) Uani 1 1 d . . . . .
H23 H 0.294313 1.204766 0.294575 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2753(4) 1.0658(4) 0.2705(2) 0.0212(11) Uani 1 1 d . . . . .
H24 H 0.212741 1.075112 0.23981 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3177(4) 0.9761(4) 0.2828(2) 0.0195(11) Uani 1 1 d . . . . .
H25 H 0.282563 0.923187 0.261416 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4116(4) 0.9620(3) 0.3263(2) 0.0156(10) Uani 1 1 d . . . . .
H26 H 0.441296 0.899739 0.33384 0.019 Uiso 1 1 calc R U . . .
C27 C 0.6740(4) 0.9275(3) 0.37748(19) 0.0133(9) Uani 1 1 d . . . . .
C28 C 0.6625(4) 0.8324(4) 0.3931(2) 0.0156(10) Uani 1 1 d . . . . .
H28 H 0.603778 0.813654 0.423989 0.019 Uiso 1 1 calc R U . . .
C29 C 0.7350(4) 0.7637(4) 0.3646(2) 0.0199(11) Uani 1 1 d . . . . .
H29 H 0.724705 0.698673 0.375494 0.024 Uiso 1 1 calc R U . . .
C30 C 0.8221(4) 0.7903(4) 0.3204(2) 0.0227(12) Uani 1 1 d . . . . .
H30 H 0.873636 0.743801 0.301973 0.027 Uiso 1 1 calc R U . . .
C31 C 0.8340(4) 0.8848(4) 0.3031(2) 0.0211(11) Uani 1 1 d . . . . .
H31 H 0.892875 0.902856 0.27209 0.025 Uiso 1 1 calc R U . . .
C32 C 0.7602(4) 0.9534(4) 0.33085(19) 0.0167(10) Uani 1 1 d . . . . .
H32 H 0.768132 1.017978 0.318275 0.02 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 P2 2.2544(11) . ?
Ru1 P1 2.2558(12) . ?
Ru1 S1 2.3783(11) . ?
Ru1 S3 2.3878(11) . ?
Ru1 S4 2.4689(11) . ?
Ru1 S2 2.4910(11) . ?
S1 C1 1.681(4) . ?
S2 C1 1.693(4) . ?
C1 O1 1.342(5) . ?
O1 C2 1.466(5) . ?
C2 C3 1.502(6) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
S3 C4 1.692(4) . ?
S4 C4 1.686(4) . ?
C4 O2 1.332(5) . ?
O2 C5 1.469(5) . ?
C5 C6 1.499(6) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
P1 C15 1.830(4) . ?
P1 C7 1.839(4) . ?
P1 C9 1.839(4) . ?
C7 C8 1.536(6) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 P2 1.842(5) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
P2 C21 1.836(4) . ?
P2 C27 1.839(5) . ?
C9 C14 1.386(6) . ?
C9 C10 1.392(6) . ?
C10 C11 1.386(6) . ?
C10 H10 0.95 . ?
C11 C12 1.375(7) . ?
C11 H11 0.95 . ?
C12 C13 1.380(6) . ?
C12 H12 0.95 . ?
C13 C14 1.392(6) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 C20 1.391(5) . ?
C15 C16 1.398(6) . ?
C16 C17 1.385(6) . ?
C16 H16 0.95 . ?
C17 C18 1.385(6) . ?
C17 H17 0.95 . ?
C18 C19 1.381(6) . ?
C18 H18 0.95 . ?
C19 C20 1.384(6) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C26 1.394(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.396(6) . ?
C22 H22 0.95 . ?
C23 C24 1.384(7) . ?
C23 H23 0.95 . ?
C24 C25 1.372(7) . ?
C24 H24 0.95 . ?
C25 C26 1.392(6) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C28 1.384(6) . ?
C27 C32 1.407(6) . ?
C28 C29 1.390(6) . ?
C28 H28 0.95 . ?
C29 C30 1.382(6) . ?
C29 H29 0.95 . ?
C30 C31 1.384(7) . ?
C30 H30 0.95 . ?
C31 C32 1.391(6) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?

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
P2 Ru1 P1 85.88(4) . . ?
P2 Ru1 S1 95.70(4) . . ?
P1 Ru1 S1 94.10(4) . . ?
P2 Ru1 S3 94.67(4) . . ?
P1 Ru1 S3 94.31(4) . . ?
S1 Ru1 S3 167.08(4) . . ?
P2 Ru1 S4 90.83(4) . . ?
P1 Ru1 S4 165.75(4) . . ?
S1 Ru1 S4 100.03(4) . . ?
S3 Ru1 S4 72.11(4) . . ?
P2 Ru1 S2 167.35(4) . . ?
P1 Ru1 S2 94.74(4) . . ?
S1 Ru1 S2 71.65(4) . . ?
S3 Ru1 S2 97.87(4) . . ?
S4 Ru1 S2 91.49(4) . . ?
C1 S1 Ru1 88.29(15) . . ?
C1 S2 Ru1 84.36(14) . . ?
O1 C1 S1 125.3(3) . . ?
O1 C1 S2 119.3(3) . . ?
S1 C1 S2 115.4(2) . . ?
C1 O1 C2 116.0(3) . . ?
O1 C2 C3 106.9(4) . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S3 Ru1 87.29(14) . . ?
C4 S4 Ru1 84.79(15) . . ?
O2 C4 S4 126.2(3) . . ?
O2 C4 S3 118.1(3) . . ?
S4 C4 S3 115.7(2) . . ?
C4 O2 C5 118.2(3) . . ?
O2 C5 C6 106.5(4) . . ?
O2 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 P1 C7 105.57(19) . . ?
C15 P1 C9 101.73(19) . . ?
C7 P1 C9 103.0(2) . . ?
C15 P1 Ru1 117.34(16) . . ?
C7 P1 Ru1 108.68(14) . . ?
C9 P1 Ru1 118.93(15) . . ?
C8 C7 P1 111.0(3) . . ?
C8 C7 H7A 109.4 . . ?
P1 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
P1 C7 H7B 109.4 . . ?
H7A C7 H7B 108 . . ?
C7 C8 P2 110.6(3) . . ?
C7 C8 H8A 109.5 . . ?
P2 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
P2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C21 P2 C27 101.93(19) . . ?
C21 P2 C8 104.4(2) . . ?
C27 P2 C8 102.6(2) . . ?
C21 P2 Ru1 118.82(13) . . ?
C27 P2 Ru1 116.82(15) . . ?
C8 P2 Ru1 110.40(13) . . ?
C14 C9 C10 118.3(4) . . ?
C14 C9 P1 121.1(3) . . ?
C10 C9 P1 120.5(4) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 121.0(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C20 C15 C16 118.3(4) . . ?
C20 C15 P1 122.5(3) . . ?
C16 C15 P1 118.6(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P2 119.8(3) . . ?
C22 C21 P2 121.1(3) . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 118.2(4) . . ?
C28 C27 P2 121.4(3) . . ?
C32 C27 P2 120.4(4) . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.3(5) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 O1 -173.1(4) . . . . ?
Ru1 S1 C1 S2 5.2(2) . . . . ?
Ru1 S2 C1 O1 173.4(4) . . . . ?
Ru1 S2 C1 S1 -5.0(2) . . . . ?
S1 C1 O1 C2 6.8(6) . . . . ?
S2 C1 O1 C2 -171.4(3) . . . . ?
C1 O1 C2 C3 164.6(4) . . . . ?
Ru1 S4 C4 O2 178.3(4) . . . . ?
Ru1 S4 C4 S3 -3.0(2) . . . . ?
Ru1 S3 C4 O2 -178.1(3) . . . . ?
Ru1 S3 C4 S4 3.1(2) . . . . ?
S4 C4 O2 C5 -2.2(6) . . . . ?
S3 C4 O2 C5 179.2(3) . . . . ?
C4 O2 C5 C6 159.1(4) . . . . ?
C15 P1 C7 C8 90.4(3) . . . . ?
C9 P1 C7 C8 -163.3(3) . . . . ?
Ru1 P1 C7 C8 -36.3(3) . . . . ?
P1 C7 C8 P2 39.6(4) . . . . ?
C7 C8 P2 C21 102.3(3) . . . . ?
C7 C8 P2 C27 -151.7(3) . . . . ?
C7 C8 P2 Ru1 -26.5(3) . . . . ?
C15 P1 C9 C14 74.2(4) . . . . ?
C7 P1 C9 C14 -35.0(4) . . . . ?
Ru1 P1 C9 C14 -155.2(3) . . . . ?
C15 P1 C9 C10 -102.7(4) . . . . ?
C7 P1 C9 C10 148.1(3) . . . . ?
Ru1 P1 C9 C10 27.9(4) . . . . ?
C14 C9 C10 C11 -3.4(7) . . . . ?
P1 C9 C10 C11 173.6(4) . . . . ?
C9 C10 C11 C12 2.6(7) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C14 -2.3(7) . . . . ?
C10 C9 C14 C13 1.4(6) . . . . ?
P1 C9 C14 C13 -175.6(3) . . . . ?
C12 C13 C14 C9 1.4(7) . . . . ?
C7 P1 C15 C20 -30.5(4) . . . . ?
C9 P1 C15 C20 -137.7(4) . . . . ?
Ru1 P1 C15 C20 90.7(4) . . . . ?
C7 P1 C15 C16 157.9(4) . . . . ?
C9 P1 C15 C16 50.7(4) . . . . ?
Ru1 P1 C15 C16 -80.9(4) . . . . ?
C20 C15 C16 C17 0.7(7) . . . . ?
P1 C15 C16 C17 172.6(4) . . . . ?
C15 C16 C17 C18 -1.4(8) . . . . ?
C16 C17 C18 C19 1.2(8) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C19 C20 C15 -0.3(7) . . . . ?
C16 C15 C20 C19 0.2(7) . . . . ?
P1 C15 C20 C19 -171.5(4) . . . . ?
C27 P2 C21 C26 40.7(4) . . . . ?
C8 P2 C21 C26 147.2(3) . . . . ?
Ru1 P2 C21 C26 -89.3(3) . . . . ?
C27 P2 C21 C22 -141.9(3) . . . . ?
C8 P2 C21 C22 -35.3(4) . . . . ?
Ru1 P2 C21 C22 88.1(3) . . . . ?
C26 C21 C22 C23 -1.9(6) . . . . ?
P2 C21 C22 C23 -179.3(3) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C23 C24 C25 C26 -1.8(7) . . . . ?
C24 C25 C26 C21 1.2(6) . . . . ?
C22 C21 C26 C25 0.6(6) . . . . ?
P2 C21 C26 C25 178.1(3) . . . . ?
C21 P2 C27 C28 -98.9(4) . . . . ?
C8 P2 C27 C28 153.2(4) . . . . ?
Ru1 P2 C27 C28 32.3(4) . . . . ?
C21 P2 C27 C32 83.1(3) . . . . ?
C8 P2 C27 C32 -24.8(4) . . . . ?
Ru1 P2 C27 C32 -145.7(3) . . . . ?
C32 C27 C28 C29 1.0(6) . . . . ?
P2 C27 C28 C29 -177.1(3) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C28 C29 C30 C31 -2.2(7) . . . . ?
C29 C30 C31 C32 1.2(7) . . . . ?
C30 C31 C32 C27 0.9(6) . . . . ?
C28 C27 C32 C31 -2.0(6) . . . . ?
P2 C27 C32 C31 176.1(3) . . . . ?

