# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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.cc20gr19
_database_code_depnum_ccdc_archive 'CCDC 1861210'
_audit_update_record             
;
2018-08-09 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 N4 P2 Ru S2'
_chemical_formula_sum            'C44 H36 N4 P2 Ru S2'
_chemical_formula_weight         847.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1851(2)
_cell_length_b                   13.2033(3)
_cell_length_c                   14.8420(4)
_cell_angle_alpha                77.0840(10)
_cell_angle_beta                 71.3120(10)
_cell_angle_gamma                66.439(2)
_cell_volume                     1891.69(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13511
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      27.103

_exptl_crystal_description       prism
_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             868

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.014
0 1 -1 0.043
0 1 1 0.055
0 -1 -1 0.061
-6 0 1 0.102
4 1 0 0.085

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

_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_absorpt_correction_T_min  0.8884
_exptl_absorpt_correction_T_max  0.9647


_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.057

_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?


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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.130063E-1
_diffrn_orient_matrix_ub_12      0.125932E-1
_diffrn_orient_matrix_ub_13      -0.657427E-1
_diffrn_orient_matrix_ub_21      0.351467E-1
_diffrn_orient_matrix_ub_22      -0.82168E-1
_diffrn_orient_matrix_ub_23      -0.23698E-2
_diffrn_orient_matrix_ub_31      -0.937586E-1
_diffrn_orient_matrix_ub_32      -0.7348E-3
_diffrn_orient_matrix_ub_33      0.281617E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'



_diffrn_reflns_number            32642
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7393
_reflns_number_gt                4932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+0.9749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7393
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.83364(3) 0.32866(3) 0.26593(2) 0.03220(13) Uani 1 1 d . . . . .
S1 S 0.84989(11) 0.28511(9) 0.43138(8) 0.0444(3) Uani 1 1 d . . . . .
S2 S 0.78693(11) 0.44687(9) 0.12436(8) 0.0408(3) Uani 1 1 d . . . . .
P1 P 0.76298(10) 0.18765(8) 0.25829(8) 0.0332(3) Uani 1 1 d . . . . .
P2 P 1.06123(10) 0.25304(9) 0.19546(8) 0.0345(3) Uani 1 1 d . . . . .
N1 N 0.8662(3) 0.4537(3) 0.3133(3) 0.0376(8) Uani 1 1 d . . . . .
N2 N 0.6311(3) 0.4515(3) 0.2925(2) 0.0371(8) Uani 1 1 d . . . . .
C11 C 0.8634(4) 0.4148(4) 0.4076(3) 0.0401(10) Uani 1 1 d . . . . .
N12 N 0.8700(4) 0.4681(3) 0.4703(3) 0.0555(10) Uani 1 1 d . . . . .
C13 C 0.8823(5) 0.5669(4) 0.4352(4) 0.0628(15) Uani 1 1 d . . . . .
H13 H 0.8900 0.6068 0.4761 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8844(5) 0.6129(4) 0.3425(4) 0.0567(13) Uani 1 1 d . . . . .
H14 H 0.8915 0.6826 0.3212 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8757(4) 0.5531(3) 0.2828(3) 0.0462(11) Uani 1 1 d . . . . .
H15 H 0.8765 0.5824 0.2196 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6388(4) 0.5118(3) 0.2043(3) 0.0367(10) Uani 1 1 d . . . . .
N22 N 0.5443(4) 0.6098(3) 0.1836(3) 0.0470(9) Uani 1 1 d . . . . .
C23 C 0.4406(4) 0.6472(4) 0.2567(4) 0.0526(12) Uani 1 1 d . . . . .
H23 H 0.3730 0.7144 0.2454 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4255(4) 0.5942(4) 0.3480(4) 0.0558(13) Uani 1 1 d . . . . .
H24 H 0.3508 0.6247 0.3972 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5242(4) 0.4952(4) 0.3639(3) 0.0465(11) Uani 1 1 d . . . . .
H25 H 0.5173 0.4575 0.4252 0.056 Uiso 1 1 calc R U . . .
C111 C 0.6061(2) 0.1855(2) 0.35226(17) 0.0382(10) Uani 1 1 d G . . . .
C112 C 0.5297(3) 0.1300(2) 0.34172(18) 0.0518(12) Uani 1 1 d G . . . .
H112 H 0.5539 0.0973 0.2861 0.062 Uiso 1 1 calc R U . . .
C113 C 0.4171(3) 0.1233(3) 0.4144(2) 0.0585(13) Uani 1 1 d G . . . .
H113 H 0.3660 0.0861 0.4073 0.070 Uiso 1 1 calc R U . . .
C114 C 0.3809(2) 0.1722(3) 0.4975(2) 0.0588(14) Uani 1 1 d G . . . .
H114 H 0.3056 0.1677 0.5461 0.071 Uiso 1 1 calc R U . . .
C115 C 0.4574(3) 0.2278(3) 0.50808(17) 0.0535(12) Uani 1 1 d G . . . .
H115 H 0.4332 0.2605 0.5637 0.064 Uiso 1 1 calc R U . . .
C116 C 0.5699(3) 0.2344(2) 0.4354(2) 0.0462(11) Uani 1 1 d G . . . .
H116 H 0.6211 0.2716 0.4425 0.055 Uiso 1 1 calc R U . . .
C121 C 0.7079(3) 0.1871(2) 0.15249(18) 0.0365(10) Uani 1 1 d G . . . .
C122 C 0.6136(3) 0.28621(18) 0.1244(2) 0.0485(12) Uani 1 1 d G . . . .
H122 H 0.5853 0.3484 0.1560 0.058 Uiso 1 1 calc R U . . .
C123 C 0.5618(3) 0.2923(2) 0.0490(2) 0.0609(14) Uani 1 1 d G . . . .
H123 H 0.4987 0.3586 0.0303 0.073 Uiso 1 1 calc R U . . .
C124 C 0.6041(3) 0.1993(3) 0.00176(19) 0.0606(14) Uani 1 1 d G . . . .
H124 H 0.5694 0.2034 -0.0487 0.073 Uiso 1 1 calc R U . . .
C125 C 0.6984(3) 0.1002(2) 0.0298(2) 0.0594(13) Uani 1 1 d G . . . .
H125 H 0.7267 0.0380 -0.0018 0.071 Uiso 1 1 calc R U . . .
C126 C 0.7502(3) 0.09408(18) 0.1052(2) 0.0477(11) Uani 1 1 d G . . . .
H126 H 0.8132 0.0278 0.1240 0.057 Uiso 1 1 calc R U . . .
C131 C 0.8764(2) 0.04144(16) 0.28097(18) 0.0341(9) Uani 1 1 d G . . . .
C132 C 0.8506(2) -0.0150(2) 0.37188(16) 0.0457(11) Uani 1 1 d G . . . .
H132 H 0.7757 0.0192 0.4194 0.055 Uiso 1 1 calc R U . . .
C133 C 0.9368(3) -0.1225(2) 0.39173(17) 0.0525(12) Uani 1 1 d G . . . .
H133 H 0.9195 -0.1603 0.4526 0.063 Uiso 1 1 calc R U . . .
C134 C 1.0488(3) -0.17358(17) 0.3207(2) 0.0526(13) Uani 1 1 d G . . . .
H134 H 1.1064 -0.2455 0.3340 0.063 Uiso 1 1 calc R U . . .
C135 C 1.0746(2) -0.1171(2) 0.22977(19) 0.0505(12) Uani 1 1 d G . . . .
H135 H 1.1495 -0.1513 0.1822 0.061 Uiso 1 1 calc R U . . .
C136 C 0.9884(3) -0.0096(2) 0.20992(15) 0.0427(11) Uani 1 1 d G . . . .
H136 H 1.0057 0.0281 0.1491 0.051 Uiso 1 1 calc R U . . .
C211 C 1.1761(3) 0.1197(2) 0.2419(2) 0.0440(11) Uani 1 1 d G . . . .
C212 C 1.1293(3) 0.0671(2) 0.3307(2) 0.0475(11) Uani 1 1 d G . . . .
H212 H 1.0403 0.0979 0.3657 0.057 Uiso 1 1 calc R U . . .
C213 C 1.2154(4) -0.0316(2) 0.3671(2) 0.0661(16) Uani 1 1 d G . . . .
H213 H 1.1840 -0.0669 0.4264 0.079 Uiso 1 1 calc R U . . .
C214 C 1.3483(4) -0.0777(2) 0.3147(3) 0.084(2) Uani 1 1 d G . . . .
H214 H 1.4059 -0.1437 0.3391 0.101 Uiso 1 1 calc R U . . .
C215 C 1.3952(2) -0.0250(3) 0.2260(3) 0.089(2) Uani 1 1 d G . . . .
H215 H 1.4841 -0.0558 0.1910 0.107 Uiso 1 1 calc R U . . .
C216 C 1.3091(3) 0.0737(3) 0.1896(2) 0.0720(16) Uani 1 1 d G . . . .
H216 H 1.3404 0.1089 0.1302 0.086 Uiso 1 1 calc R U . . .
C221 C 1.1066(3) 0.2406(2) 0.06575(15) 0.0387(10) Uani 1 1 d G . . . .
C222 C 1.0184(2) 0.2184(2) 0.03172(19) 0.0417(10) Uani 1 1 d G . . . .
H222 H 0.9363 0.2164 0.0725 0.050 Uiso 1 1 calc R U . . .
C223 C 1.0528(3) 0.1991(2) -0.0632(2) 0.0537(12) Uani 1 1 d G . . . .
H223 H 0.9937 0.1842 -0.0860 0.064 Uiso 1 1 calc R U . . .
C224 C 1.1754(3) 0.2020(3) -0.12409(15) 0.0598(14) Uani 1 1 d G . . . .
H224 H 1.1984 0.1892 -0.1876 0.072 Uiso 1 1 calc R U . . .
C225 C 1.2636(3) 0.2243(3) -0.0901(2) 0.0615(14) Uani 1 1 d G . . . .
H225 H 1.3457 0.2262 -0.1308 0.074 Uiso 1 1 calc R U . . .
C226 C 1.2292(2) 0.2435(2) 0.0049(2) 0.0503(12) Uani 1 1 d G . . . .
H226 H 1.2883 0.2584 0.0276 0.060 Uiso 1 1 calc R U . . .
C231 C 1.1440(3) 0.3486(2) 0.1971(2) 0.0370(10) Uani 1 1 d G . . . .
C232 C 1.1445(3) 0.4382(2) 0.12704(17) 0.0469(11) Uani 1 1 d G . . . .
H232 H 1.1084 0.4477 0.0760 0.056 Uiso 1 1 calc R U . . .
C233 C 1.1989(3) 0.5136(2) 0.1333(2) 0.0584(13) Uani 1 1 d G . . . .
H233 H 1.1992 0.5736 0.0864 0.070 Uiso 1 1 calc R U . . .
C234 C 1.2528(3) 0.4994(2) 0.2095(3) 0.0656(15) Uani 1 1 d G . . . .
H234 H 1.2892 0.5499 0.2136 0.079 Uiso 1 1 calc R U . . .
C235 C 1.2524(3) 0.4098(3) 0.2795(2) 0.0637(14) Uani 1 1 d G . . . .
H235 H 1.2885 0.4003 0.3305 0.076 Uiso 1 1 calc R U . . .
C236 C 1.1980(3) 0.3344(2) 0.27329(18) 0.0482(11) Uani 1 1 d G . . . .
H236 H 1.1977 0.2744 0.3201 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N1 2.124(3) . ?
Ru N2 2.167(3) . ?
Ru P2 2.3021(11) . ?
Ru P1 2.3305(11) . ?
Ru S2 2.3895(11) . ?
Ru S1 2.4424(11) . ?
S1 C11 1.727(4) . ?
S2 C21 1.717(4) . ?
P1 C131 1.864(2) . ?
P1 C121 1.864(2) . ?
P1 C111 1.865(2) . ?
P2 C231 1.847(2) . ?
P2 C221 1.855(2) . ?
P2 C211 1.856(2) . ?
N1 C15 1.325(5) . ?
N1 C11 1.374(5) . ?
N2 C25 1.340(5) . ?
N2 C21 1.367(5) . ?
C11 N12 1.320(5) . ?
N12 C13 1.337(6) . ?
C13 C14 1.371(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C21 N22 1.350(5) . ?
N22 C23 1.319(6) . ?
C23 C24 1.370(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H112 0.9300 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 H114 0.9300 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
C123 C124 1.3900 . ?
C123 H123 0.9300 . ?
C124 C125 1.3900 . ?
C124 H124 0.9300 . ?
C125 C126 1.3900 . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H132 0.9300 . ?
C133 C134 1.3900 . ?
C133 H133 0.9300 . ?
C134 C135 1.3900 . ?
C134 H134 0.9300 . ?
C135 C136 1.3900 . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C212 H212 0.9300 . ?
C213 C214 1.3900 . ?
C213 H213 0.9300 . ?
C214 C215 1.3900 . ?
C214 H214 0.9300 . ?
C215 C216 1.3900 . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C222 H222 0.9300 . ?
C223 C224 1.3900 . ?
C223 H223 0.9300 . ?
C224 C225 1.3900 . ?
C224 H224 0.9300 . ?
C225 C226 1.3900 . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C232 H232 0.9300 . ?
C233 C234 1.3900 . ?
C233 H233 0.9300 . ?
C234 C235 1.3900 . ?
C234 H234 0.9300 . ?
C235 C236 1.3900 . ?
C235 H235 0.9300 . ?
C236 H236 0.9300 . ?

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
N1 Ru N2 79.89(12) . . ?
N1 Ru P2 90.16(9) . . ?
N2 Ru P2 158.17(9) . . ?
N1 Ru P1 163.93(10) . . ?
N2 Ru P1 93.68(9) . . ?
P2 Ru P1 100.53(4) . . ?
N1 Ru S2 91.14(10) . . ?
N2 Ru S2 67.63(9) . . ?
P2 Ru S2 93.42(4) . . ?
P1 Ru S2 100.06(4) . . ?
N1 Ru S1 67.06(10) . . ?
N2 Ru S1 97.15(9) . . ?
P2 Ru S1 96.75(4) . . ?
P1 Ru S1 99.52(4) . . ?
S2 Ru S1 155.85(4) . . ?
C11 S1 Ru 81.14(15) . . ?
C21 S2 Ru 81.95(14) . . ?
C131 P1 C121 104.20(12) . . ?
C131 P1 C111 99.76(13) . . ?
C121 P1 C111 97.95(13) . . ?
C131 P1 Ru 117.36(9) . . ?
C121 P1 Ru 120.64(10) . . ?
C111 P1 Ru 113.40(10) . . ?
C231 P2 C221 101.78(13) . . ?
C231 P2 C211 100.39(13) . . ?
C221 P2 C211 103.03(14) . . ?
C231 P2 Ru 109.17(10) . . ?
C221 P2 Ru 115.34(10) . . ?
C211 P2 Ru 124.08(10) . . ?
C15 N1 C11 117.3(4) . . ?
C15 N1 Ru 140.1(3) . . ?
C11 N1 Ru 102.3(3) . . ?
C25 N2 C21 117.3(4) . . ?
C25 N2 Ru 141.7(3) . . ?
C21 N2 Ru 99.2(2) . . ?
N12 C11 N1 125.5(4) . . ?
N12 C11 S1 125.3(4) . . ?
N1 C11 S1 109.2(3) . . ?
C11 N12 C13 114.7(4) . . ?
N12 C13 C14 123.9(4) . . ?
N12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
N1 C15 C14 121.0(5) . . ?
N1 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N22 C21 N2 124.7(4) . . ?
N22 C21 S2 124.8(3) . . ?
N2 C21 S2 110.5(3) . . ?
C23 N22 C21 114.9(4) . . ?
N22 C23 C24 124.7(4) . . ?
N22 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C25 C24 C23 117.5(4) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
N2 C25 C24 120.9(4) . . ?
N2 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 P1 120.22(15) . . ?
C116 C111 P1 119.69(15) . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 P1 115.83(15) . . ?
C126 C121 P1 124.10(15) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 P1 118.86(15) . . ?
C136 C131 P1 121.09(15) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 P2 119.53(17) . . ?
C216 C211 P2 120.46(17) . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H212 120.0 . . ?
C213 C212 H212 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C216 C215 C214 120.0 . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 P2 117.65(16) . . ?
C226 C221 P2 122.12(16) . . ?
C221 C222 C223 120.0 . . ?
C221 C222 H222 120.0 . . ?
C223 C222 H222 120.0 . . ?
C224 C223 C222 120.0 . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C225 C224 C223 120.0 . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.0 . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 P2 120.90(15) . . ?
C236 C231 P2 118.95(16) . . ?
C233 C232 C231 120.0 . . ?
C233 C232 H232 120.0 . . ?
C231 C232 H232 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C235 C234 C233 120.0 . . ?
C235 C234 H234 120.0 . . ?
C233 C234 H234 120.0 . . ?
C234 C235 C236 120.0 . . ?
C234 C235 H235 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 C231 120.0 . . ?
C235 C236 H236 120.0 . . ?
C231 C236 H236 120.0 . . ?

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
C15 N1 C11 N12 -0.3(6) . . . . ?
Ru N1 C11 N12 -175.1(4) . . . . ?
C15 N1 C11 S1 179.7(3) . . . . ?
Ru N1 C11 S1 4.9(3) . . . . ?
Ru S1 C11 N12 175.8(4) . . . . ?
Ru S1 C11 N1 -4.2(3) . . . . ?
N1 C11 N12 C13 -1.1(6) . . . . ?
S1 C11 N12 C13 179.0(4) . . . . ?
C11 N12 C13 C14 1.8(7) . . . . ?
N12 C13 C14 C15 -1.2(8) . . . . ?
C11 N1 C15 C14 1.0(6) . . . . ?
Ru N1 C15 C14 173.1(3) . . . . ?
C13 C14 C15 N1 -0.3(7) . . . . ?
C25 N2 C21 N22 -2.6(6) . . . . ?
Ru N2 C21 N22 -170.6(3) . . . . ?
C25 N2 C21 S2 176.3(3) . . . . ?
Ru N2 C21 S2 8.3(3) . . . . ?
Ru S2 C21 N22 171.4(4) . . . . ?
Ru S2 C21 N2 -7.5(3) . . . . ?
N2 C21 N22 C23 1.4(6) . . . . ?
S2 C21 N22 C23 -177.3(3) . . . . ?
C21 N22 C23 C24 0.3(7) . . . . ?
N22 C23 C24 C25 -0.7(8) . . . . ?
C21 N2 C25 C24 2.0(6) . . . . ?
Ru N2 C25 C24 162.7(4) . . . . ?
C23 C24 C25 N2 -0.5(7) . . . . ?
C131 P1 C111 C112 -73.02(18) . . . . ?
C121 P1 C111 C112 32.96(18) . . . . ?
Ru P1 C111 C112 161.35(13) . . . . ?
C131 P1 C111 C116 103.36(17) . . . . ?
C121 P1 C111 C116 -150.66(16) . . . . ?
Ru P1 C111 C116 -22.27(18) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
P1 C111 C112 C113 176.4(2) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
P1 C111 C116 C115 -176.4(2) . . . . ?
C131 P1 C121 C122 175.76(16) . . . . ?
C111 P1 C121 C122 73.52(17) . . . . ?
Ru P1 C121 C122 -49.76(18) . . . . ?
C131 P1 C121 C126 -1.1(2) . . . . ?
C111 P1 C121 C126 -103.35(19) . . . . ?
Ru P1 C121 C126 133.37(15) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
P1 C121 C122 C123 -177.0(2) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
P1 C121 C126 C125 176.8(2) . . . . ?
C121 P1 C131 C132 -126.40(16) . . . . ?
C111 P1 C131 C132 -25.55(17) . . . . ?
Ru P1 C131 C132 97.32(15) . . . . ?
C121 P1 C131 C136 56.24(18) . . . . ?
C111 P1 C131 C136 157.09(16) . . . . ?
Ru P1 C131 C136 -80.04(16) . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
P1 C131 C132 C133 -177.39(19) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
P1 C131 C136 C135 177.3(2) . . . . ?
C231 P2 C211 C212 113.34(19) . . . . ?
C221 P2 C211 C212 -141.86(18) . . . . ?
Ru P2 C211 C212 -8.5(2) . . . . ?
C231 P2 C211 C216 -65.29(19) . . . . ?
C221 P2 C211 C216 39.51(19) . . . . ?
Ru P2 C211 C216 172.90(14) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
P2 C211 C212 C213 -178.6(2) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
P2 C211 C216 C215 178.6(2) . . . . ?
C231 P2 C221 C222 -151.72(16) . . . . ?
C211 P2 C221 C222 104.55(17) . . . . ?
Ru P2 C221 C222 -33.68(18) . . . . ?
C231 P2 C221 C226 33.72(19) . . . . ?
C211 P2 C221 C226 -70.01(19) . . . . ?
Ru P2 C221 C226 151.75(13) . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
P2 C221 C222 C223 -174.7(2) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
P2 C221 C226 C225 174.4(2) . . . . ?
C221 P2 C231 C232 39.3(2) . . . . ?
C211 P2 C231 C232 145.12(17) . . . . ?
Ru P2 C231 C232 -83.06(17) . . . . ?
C221 P2 C231 C236 -145.20(17) . . . . ?
C211 P2 C231 C236 -39.39(19) . . . . ?
Ru P2 C231 C236 92.43(16) . . . . ?
C236 C231 C232 C233 0.0 . . . . ?
P2 C231 C232 C233 175.4(2) . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C234 C235 C236 C231 0.0 . . . . ?
C232 C231 C236 C235 0.0 . . . . ?
P2 C231 C236 C235 -175.5(2) . . . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.093

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1861443'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_shelxl              
;
PROBLEM: Hirshfeld Test Diff (M-X) Ru1      --S1        .       13.3 s.u.
RESPONSE: The occupation factors for the Ru and S atoms were refined to confirm their identities, with values greater them 0.98.
;
# Added during the CSD deposition process: Friday 10 August 2018 02:51 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H32 N4 P2 Ru S2'
_chemical_formula_sum            'C35 H32 N4 P2 Ru S2'
_chemical_formula_weight         735.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1616(4)
_cell_length_b                   11.3093(4)
_cell_length_c                   14.4332(4)
_cell_angle_alpha                90.5870(10)
_cell_angle_beta                 104.7410(10)
_cell_angle_gamma                111.1510(10)
_cell_volume                     1632.68(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.06

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28558
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0193
_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       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.11
_reflns_number_total             5671
_reflns_number_gt                5062
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'WinGX v1.8.05'
_computing_publication_material  'SHELXL-2013 (Sheldrick 2013)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0341P)²+1.6802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5671
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14881(2) 0.35804(2) 0.258206(15) 0.02873(8) Uani 1 1 d . . .
S1 S 0.25309(8) 0.50817(7) 0.40247(5) 0.04278(19) Uani 1 1 d . . .
S2 S 0.00685(8) 0.28256(9) 0.09438(6) 0.0495(2) Uani 1 1 d . . .
P1 P 0.34702(7) 0.34024(7) 0.26520(5) 0.03141(16) Uani 1 1 d . . .
P2 P 0.08942(7) 0.17854(7) 0.33152(5) 0.03152(16) Uani 1 1 d . . .
N1 N 0.2158(2) 0.5512(2) 0.22669(17) 0.0370(5) Uani 1 1 d . . .
N2 N 0.3188(3) 0.7426(2) 0.3370(2) 0.0545(7) Uani 1 1 d . . .
N3 N -0.0383(2) 0.3798(2) 0.23450(18) 0.0379(6) Uani 1 1 d . . .
N4 N -0.2123(3) 0.3397(3) 0.0873(2) 0.0692(9) Uani 1 1 d . . .
C28 C 0.2204(3) 0.6196(3) 0.1521(3) 0.0489(8) Uani 1 1 d . . .
H28 H 0.1873 0.5781 0.0897 0.059 Uiso 1 1 calc R . .
C29 C 0.2730(4) 0.7493(3) 0.1662(3) 0.0604(10) Uani 1 1 d . . .
H29 H 0.2771 0.7974 0.1144 0.073 Uiso 1 1 calc R . .
C30 C 0.3199(4) 0.8070(3) 0.2595(3) 0.0638(10) Uani 1 1 d . . .
H30 H 0.3544 0.8956 0.2694 0.077 Uiso 1 1 calc R . .
C31 C 0.2663(3) 0.6158(3) 0.3170(2) 0.0403(7) Uani 1 1 d . . .
C13 C 0.4305(3) 0.3102(3) 0.3844(2) 0.0406(7) Uani 1 1 d . . .
H13A H 0.5157 0.3072 0.3826 0.049 Uiso 1 1 calc R . .
H13B H 0.4488 0.3812 0.4311 0.049 Uiso 1 1 calc R . .
C14 C 0.3501(3) 0.1864(3) 0.4187(2) 0.0459(7) Uani 1 1 d . . .
H14A H 0.4069 0.1715 0.4767 0.055 Uiso 1 1 calc R . .
H14B H 0.3267 0.1164 0.3697 0.055 Uiso 1 1 calc R . .
C15 C 0.2219(3) 0.1843(3) 0.4401(2) 0.0414(7) Uani 1 1 d . . .
H15A H 0.2432 0.2599 0.4832 0.050 Uiso 1 1 calc R . .
H15B H 0.1882 0.1105 0.4733 0.050 Uiso 1 1 calc R . .
C16 C -0.0537(3) 0.1594(3) 0.3790(2) 0.0380(7) Uani 1 1 d . . .
C17 C -0.1782(3) 0.0671(3) 0.3377(3) 0.0558(9) Uani 1 1 d . . .
H17 H -0.1901 0.0093 0.2867 0.067 Uiso 1 1 calc R . .
C18 C -0.2872(4) 0.0597(4) 0.3721(3) 0.0741(12) Uani 1 1 d . . .
H18 H -0.3705 -0.0042 0.3446 0.089 Uiso 1 1 calc R . .
C19 C -0.2721(4) 0.1450(5) 0.4451(3) 0.0715(12) Uani 1 1 d . . .
H19 H -0.3443 0.1394 0.4681 0.086 Uiso 1 1 calc R . .
C20 C -0.1501(5) 0.2390(4) 0.4843(3) 0.0699(11) Uani 1 1 d . . .
H20 H -0.1400 0.2988 0.5333 0.084 Uiso 1 1 calc R . .
C21 C -0.0412(4) 0.2466(3) 0.4523(2) 0.0567(9) Uani 1 1 d . . .
H21 H 0.0415 0.3111 0.4803 0.068 Uiso 1 1 calc R . .
C22 C 0.0451(3) 0.0170(3) 0.2742(2) 0.0360(6) Uani 1 1 d . . .
C23 C 0.0433(3) -0.0004(3) 0.1793(2) 0.0509(8) Uani 1 1 d . . .
H23 H 0.0617 0.0691 0.1440 0.061 Uiso 1 1 calc R . .
C24 C 0.0140(4) -0.1216(4) 0.1360(3) 0.0655(10) Uani 1 1 d . . .
H24 H 0.0147 -0.1321 0.0722 0.079 Uiso 1 1 calc R . .
C25 C -0.0156(4) -0.2247(3) 0.1854(3) 0.0665(11) Uani 1 1 d . . .
H25 H -0.0370 -0.3058 0.1555 0.080 Uiso 1 1 calc R . .
C26 C -0.0137(4) -0.2082(3) 0.2803(3) 0.0688(11) Uani 1 1 d . . .
H26 H -0.0341 -0.2784 0.3148 0.083 Uiso 1 1 calc R . .
C27 C 0.0183(4) -0.0878(3) 0.3247(3) 0.0563(9) Uani 1 1 d . . .
H27 H 0.0218 -0.0773 0.3895 0.068 Uiso 1 1 calc R . .
C1 C 0.4691(3) 0.4887(3) 0.2427(2) 0.0347(6) Uani 1 1 d . . .
C2 C 0.5578(3) 0.5828(3) 0.3157(2) 0.0491(8) Uani 1 1 d . . .
H2 H 0.5621 0.5687 0.3796 0.059 Uiso 1 1 calc R . .
C3 C 0.6401(4) 0.6974(3) 0.2950(3) 0.0653(10) Uani 1 1 d . . .
H3 H 0.6993 0.7596 0.3451 0.078 Uiso 1 1 calc R . .
C4 C 0.6357(4) 0.7208(3) 0.2016(3) 0.0615(10) Uani 1 1 d . . .
H4 H 0.6920 0.7980 0.1882 0.074 Uiso 1 1 calc R . .
C5 C 0.5476(4) 0.6295(3) 0.1279(3) 0.0567(9) Uani 1 1 d . . .
H5 H 0.5435 0.6448 0.0642 0.068 Uiso 1 1 calc R . .
C6 C 0.4652(3) 0.5150(3) 0.1484(2) 0.0471(8) Uani 1 1 d . . .
H6 H 0.4055 0.4538 0.0979 0.057 Uiso 1 1 calc R . .
C7 C 0.3610(3) 0.2248(3) 0.1815(2) 0.0371(7) Uani 1 1 d . . .
C12 C 0.4559(3) 0.1702(3) 0.2065(3) 0.0505(8) Uani 1 1 d . . .
H12 H 0.5144 0.1902 0.2682 0.061 Uiso 1 1 calc R . .
C11 C 0.4646(4) 0.0859(4) 0.1401(3) 0.0651(10) Uani 1 1 d . . .
H11 H 0.5290 0.0501 0.1579 0.078 Uiso 1 1 calc R . .
C10 C 0.3801(4) 0.0551(4) 0.0495(3) 0.0655(11) Uani 1 1 d . . .
H10 H 0.3851 -0.0033 0.0063 0.079 Uiso 1 1 calc R . .
C9 C 0.2874(4) 0.1104(4) 0.0219(3) 0.0604(10) Uani 1 1 d . . .
H9 H 0.2307 0.0909 -0.0405 0.073 Uiso 1 1 calc R . .
C8 C 0.2785(3) 0.1957(3) 0.0874(2) 0.0502(8) Uani 1 1 d . . .
H8 H 0.2164 0.2338 0.0681 0.060 Uiso 1 1 calc R . .
C32 C -0.1029(3) 0.4279(3) 0.2790(3) 0.0469(8) Uani 1 1 d . . .
H32 H -0.0652 0.4586 0.3440 0.056 Uiso 1 1 calc R . .
C33 C -0.2227(3) 0.4341(4) 0.2332(3) 0.0636(10) Uani 1 1 d . . .
H33 H -0.2680 0.4677 0.2651 0.076 Uiso 1 1 calc R . .
C34 C -0.2733(4) 0.3877(4) 0.1365(3) 0.0755(12) Uani 1 1 d . . .
H34 H -0.3555 0.3903 0.1037 0.091 Uiso 1 1 calc R . .
C35 C -0.0952(3) 0.3377(3) 0.1387(2) 0.0449(7) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.133(2) . ?
Ru1 N1 2.134(2) . ?
Ru1 P2 2.2604(7) . ?
Ru1 P1 2.2701(7) . ?
Ru1 S1 2.4168(8) . ?
Ru1 S2 2.4302(8) . ?
S1 C31 1.738(3) . ?
S2 C35 1.724(3) . ?
P1 C1 1.835(3) . ?
P1 C13 1.836(3) . ?
P1 C7 1.843(3) . ?
P2 C22 1.837(3) . ?
P2 C16 1.838(3) . ?
P2 C15 1.843(3) . ?
N1 C28 1.333(4) . ?
N1 C31 1.364(4) . ?
N2 C31 1.335(4) . ?
N2 C30 1.342(5) . ?
N3 C32 1.320(4) . ?
N3 C35 1.365(4) . ?
N4 C34 1.330(5) . ?
N4 C35 1.337(4) . ?
C28 C29 1.360(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C13 C14 1.531(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.531(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.377(4) . ?
C16 C21 1.384(4) . ?
C17 C18 1.402(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.376(4) . ?
C22 C27 1.378(4) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C1 C2 1.382(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.384(4) . ?
C7 C8 1.391(4) . ?
C12 C11 1.390(5) . ?
C12 H12 0.9300 . ?
C11 C10 1.359(6) . ?
C11 H11 0.9300 . ?
C10 C9 1.372(5) . ?
C10 H10 0.9300 . ?
C9 C8 1.390(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C32 C33 1.360(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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
N3 Ru1 N1 83.15(9) . . ?
N3 Ru1 P2 95.38(7) . . ?
N1 Ru1 P2 164.71(7) . . ?
N3 Ru1 P1 173.20(7) . . ?
N1 Ru1 P1 93.40(6) . . ?
P2 Ru1 P1 89.48(3) . . ?
N3 Ru1 S1 93.80(7) . . ?
N1 Ru1 S1 67.70(7) . . ?
P2 Ru1 S1 97.30(3) . . ?
P1 Ru1 S1 90.28(3) . . ?
N3 Ru1 S2 67.13(7) . . ?
N1 Ru1 S2 91.98(7) . . ?
P2 Ru1 S2 101.50(3) . . ?
P1 Ru1 S2 107.27(3) . . ?
S1 Ru1 S2 154.21(3) . . ?
C31 S1 Ru1 81.11(10) . . ?
C35 S2 Ru1 81.18(11) . . ?
C1 P1 C13 103.87(13) . . ?
C1 P1 C7 100.07(12) . . ?
C13 P1 C7 103.58(14) . . ?
C1 P1 Ru1 111.82(9) . . ?
C13 P1 Ru1 113.39(10) . . ?
C7 P1 Ru1 121.94(9) . . ?
C22 P2 C16 102.17(13) . . ?
C22 P2 C15 100.60(14) . . ?
C16 P2 C15 103.07(13) . . ?
C22 P2 Ru1 124.59(10) . . ?
C16 P2 Ru1 112.11(10) . . ?
C15 P2 Ru1 111.74(10) . . ?
C28 N1 C31 117.7(3) . . ?
C28 N1 Ru1 140.9(2) . . ?
C31 N1 Ru1 101.39(18) . . ?
C31 N2 C30 114.7(3) . . ?
C32 N3 C35 117.4(3) . . ?
C32 N3 Ru1 140.5(2) . . ?
C35 N3 Ru1 101.72(18) . . ?
C34 N4 C35 114.9(3) . . ?
N1 C28 C29 120.8(3) . . ?
N1 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 117.8(3) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
N2 C30 C29 123.7(3) . . ?
N2 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N2 C31 N1 125.3(3) . . ?
N2 C31 S1 125.0(3) . . ?
N1 C31 S1 109.8(2) . . ?
C14 C13 P1 114.2(2) . . ?
C14 C13 H13A 108.7 . . ?
P1 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
P1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 115.1(3) . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 P2 113.6(2) . . ?
C14 C15 H15A 108.8 . . ?
P2 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
P2 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C21 118.0(3) . . ?
C17 C16 P2 121.8(2) . . ?
C21 C16 P2 119.9(2) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C23 C22 C27 118.5(3) . . ?
C23 C22 P2 119.7(2) . . ?
C27 C22 P2 121.8(2) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.8(3) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 P1 122.8(2) . . ?
C6 C1 P1 119.5(2) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 117.7(3) . . ?
C12 C7 P1 122.7(2) . . ?
C8 C7 P1 119.5(2) . . ?
C7 C12 C11 120.6(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N3 C32 C33 122.3(3) . . ?
N3 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 116.2(3) . . ?
C32 C33 H33 121.9 . . ?
C34 C33 H33 121.9 . . ?
N4 C34 C33 124.4(3) . . ?
N4 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
N4 C35 N3 124.9(3) . . ?
N4 C35 S2 125.3(3) . . ?
N3 C35 S2 109.8(2) . . ?

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
N3 Ru1 S1 C31 -79.84(12) . . . . ?
N1 Ru1 S1 C31 1.17(11) . . . . ?
P2 Ru1 S1 C31 -175.77(10) . . . . ?
P1 Ru1 S1 C31 94.72(10) . . . . ?
S2 Ru1 S1 C31 -39.12(12) . . . . ?
N3 Ru1 S2 C35 2.26(13) . . . . ?
N1 Ru1 S2 C35 -79.46(13) . . . . ?
P2 Ru1 S2 C35 93.29(11) . . . . ?
P1 Ru1 S2 C35 -173.64(11) . . . . ?
S1 Ru1 S2 C35 -42.69(14) . . . . ?
N3 Ru1 P1 C1 59.4(6) . . . . ?
N1 Ru1 P1 C1 0.13(12) . . . . ?
P2 Ru1 P1 C1 -164.84(10) . . . . ?
S1 Ru1 P1 C1 -67.55(10) . . . . ?
S2 Ru1 P1 C1 93.27(10) . . . . ?
N3 Ru1 P1 C13 176.4(6) . . . . ?
N1 Ru1 P1 C13 117.17(13) . . . . ?
P2 Ru1 P1 C13 -47.80(11) . . . . ?
S1 Ru1 P1 C13 49.49(11) . . . . ?
S2 Ru1 P1 C13 -149.70(11) . . . . ?
N3 Ru1 P1 C7 -58.8(6) . . . . ?
N1 Ru1 P1 C7 -118.01(13) . . . . ?
P2 Ru1 P1 C7 77.02(11) . . . . ?
S1 Ru1 P1 C7 174.31(11) . . . . ?
S2 Ru1 P1 C7 -24.87(12) . . . . ?
N3 Ru1 P2 C22 103.39(13) . . . . ?
N1 Ru1 P2 C22 -172.9(3) . . . . ?
P1 Ru1 P2 C22 -71.86(11) . . . . ?
S1 Ru1 P2 C22 -162.07(11) . . . . ?
S2 Ru1 P2 C22 35.67(11) . . . . ?
N3 Ru1 P2 C16 -20.43(12) . . . . ?
N1 Ru1 P2 C16 63.3(3) . . . . ?
P1 Ru1 P2 C16 164.33(11) . . . . ?
S1 Ru1 P2 C16 74.11(11) . . . . ?
S2 Ru1 P2 C16 -88.14(11) . . . . ?
N3 Ru1 P2 C15 -135.57(13) . . . . ?
N1 Ru1 P2 C15 -51.9(3) . . . . ?
P1 Ru1 P2 C15 49.18(11) . . . . ?
S1 Ru1 P2 C15 -41.04(11) . . . . ?
S2 Ru1 P2 C15 156.71(11) . . . . ?
N3 Ru1 N1 C28 -83.4(3) . . . . ?
P2 Ru1 N1 C28 -168.8(2) . . . . ?
P1 Ru1 N1 C28 90.7(3) . . . . ?
S1 Ru1 N1 C28 179.6(3) . . . . ?
S2 Ru1 N1 C28 -16.8(3) . . . . ?
N3 Ru1 N1 C31 95.47(17) . . . . ?
P2 Ru1 N1 C31 10.1(4) . . . . ?
P1 Ru1 N1 C31 -90.41(16) . . . . ?
S1 Ru1 N1 C31 -1.50(15) . . . . ?
S2 Ru1 N1 C31 162.15(16) . . . . ?
N1 Ru1 N3 C32 -80.2(3) . . . . ?
P2 Ru1 N3 C32 84.5(3) . . . . ?
P1 Ru1 N3 C32 -140.0(5) . . . . ?
S1 Ru1 N3 C32 -13.2(3) . . . . ?
S2 Ru1 N3 C32 -175.3(3) . . . . ?
N1 Ru1 N3 C35 92.20(19) . . . . ?
P2 Ru1 N3 C35 -103.11(18) . . . . ?
P1 Ru1 N3 C35 32.4(7) . . . . ?
S1 Ru1 N3 C35 159.18(18) . . . . ?
S2 Ru1 N3 C35 -2.88(17) . . . . ?
C31 N1 C28 C29 -0.4(4) . . . . ?
Ru1 N1 C28 C29 178.3(2) . . . . ?
N1 C28 C29 C30 -0.5(5) . . . . ?
C31 N2 C30 C29 -0.9(5) . . . . ?
C28 C29 C30 N2 1.2(6) . . . . ?
C30 N2 C31 N1 -0.2(5) . . . . ?
C30 N2 C31 S1 179.3(2) . . . . ?
C28 N1 C31 N2 0.8(4) . . . . ?
Ru1 N1 C31 N2 -178.4(3) . . . . ?
C28 N1 C31 S1 -178.7(2) . . . . ?
Ru1 N1 C31 S1 2.0(2) . . . . ?
Ru1 S1 C31 N2 178.6(3) . . . . ?
Ru1 S1 C31 N1 -1.79(18) . . . . ?
C1 P1 C13 C14 -177.7(2) . . . . ?
C7 P1 C13 C14 -73.5(2) . . . . ?
Ru1 P1 C13 C14 60.7(2) . . . . ?
P1 C13 C14 C15 -67.3(3) . . . . ?
C13 C14 C15 P2 70.0(3) . . . . ?
C22 P2 C15 C14 68.8(2) . . . . ?
C16 P2 C15 C14 174.1(2) . . . . ?
Ru1 P2 C15 C14 -65.3(2) . . . . ?
C22 P2 C16 C17 -26.6(3) . . . . ?
C15 P2 C16 C17 -130.7(3) . . . . ?
Ru1 P2 C16 C17 109.0(3) . . . . ?
C22 P2 C16 C21 159.7(3) . . . . ?
C15 P2 C16 C21 55.6(3) . . . . ?
Ru1 P2 C16 C21 -64.7(3) . . . . ?
C21 C16 C17 C18 -2.4(5) . . . . ?
P2 C16 C17 C18 -176.2(3) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
C17 C16 C21 C20 1.5(5) . . . . ?
P2 C16 C21 C20 175.5(3) . . . . ?
C16 P2 C22 C23 126.2(3) . . . . ?
C15 P2 C22 C23 -127.8(3) . . . . ?
Ru1 P2 C22 C23 -1.8(3) . . . . ?
C16 P2 C22 C27 -56.3(3) . . . . ?
C15 P2 C22 C27 49.7(3) . . . . ?
Ru1 P2 C22 C27 175.6(2) . . . . ?
C27 C22 C23 C24 0.5(5) . . . . ?
P2 C22 C23 C24 178.0(3) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C23 C22 C27 C26 -2.0(5) . . . . ?
P2 C22 C27 C26 -179.4(3) . . . . ?
C25 C26 C27 C22 1.8(6) . . . . ?
C13 P1 C1 C2 -31.3(3) . . . . ?
C7 P1 C1 C2 -138.2(3) . . . . ?
Ru1 P1 C1 C2 91.3(3) . . . . ?
C13 P1 C1 C6 155.2(2) . . . . ?
C7 P1 C1 C6 48.4(3) . . . . ?
Ru1 P1 C1 C6 -82.2(2) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
P1 C1 C2 C3 -174.4(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
P1 C1 C6 C5 174.8(3) . . . . ?
C1 P1 C7 C12 86.0(3) . . . . ?
C13 P1 C7 C12 -21.0(3) . . . . ?
Ru1 P1 C7 C12 -150.2(2) . . . . ?
C1 P1 C7 C8 -90.3(3) . . . . ?
C13 P1 C7 C8 162.7(2) . . . . ?
Ru1 P1 C7 C8 33.5(3) . . . . ?
C8 C7 C12 C11 -2.1(5) . . . . ?
P1 C7 C12 C11 -178.5(3) . . . . ?
C7 C12 C11 C10 -0.1(6) . . . . ?
C12 C11 C10 C9 1.9(6) . . . . ?
C11 C10 C9 C8 -1.3(6) . . . . ?
C10 C9 C8 C7 -1.0(5) . . . . ?
C12 C7 C8 C9 2.6(5) . . . . ?
P1 C7 C8 C9 179.1(3) . . . . ?
C35 N3 C32 C33 1.2(5) . . . . ?
Ru1 N3 C32 C33 172.8(3) . . . . ?
N3 C32 C33 C34 -0.4(5) . . . . ?
C35 N4 C34 C33 0.6(7) . . . . ?
C32 C33 C34 N4 -0.5(7) . . . . ?
C34 N4 C35 N3 0.3(6) . . . . ?
C34 N4 C35 S2 -179.4(3) . . . . ?
C32 N3 C35 N4 -1.2(5) . . . . ?
Ru1 N3 C35 N4 -175.8(3) . . . . ?
C32 N3 C35 S2 178.6(2) . . . . ?
Ru1 N3 C35 S2 4.0(2) . . . . ?
Ru1 S2 C35 N4 176.3(3) . . . . ?
Ru1 S2 C35 N3 -3.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_rudppmpyms
_database_code_depnum_ccdc_archive 'CCDC 1857905'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H47 Cl N2 P4 Ru S'
_chemical_formula_weight         1016.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   21.538(1)
_cell_length_b                   11.555(1)
_cell_length_c                   22.094(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.008(4)
_cell_angle_gamma                90.00
_cell_volume                     5166.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    220868
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.943

_diffrn_ambient_temperature      293(2)
#=========================================================================
#  EXPERIMENTAL DATA

_exptl_special_details           
;
 No  #Insert any special details here.
;

_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans and ω scans winth κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'


_diffrn_standards_decay_%        0



_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_diffrn_reflns_number            22946
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9079
_reflns_number_gt                5578
_reflns_threshold_expression     >2sigma(I)


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1023P)²+0.2455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9079
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.70436(2) 0.08997(4) 0.74110(2) 0.04480(18) Uani 1 1 d . . .
S S 0.62219(9) -0.05982(15) 0.69076(8) 0.0634(5) Uani 1 1 d . . .
P1 P 0.78539(8) 0.05195(15) 0.69621(7) 0.0504(4) Uani 1 1 d . . .
P2 P 0.68555(8) 0.20987(14) 0.64884(7) 0.0481(4) Uani 1 1 d . . .
P3 P 0.73831(8) -0.02009(14) 0.83543(7) 0.0507(4) Uani 1 1 d . . .
P4 P 0.77468(8) 0.20234(14) 0.82398(7) 0.0469(4) Uani 1 1 d . . .
N1 N 0.6108(2) 0.1201(5) 0.7523(2) 0.0525(13) Uani 1 1 d . . .
C1 C 0.5745(3) 0.0270(6) 0.7218(3) 0.0597(17) Uani 1 1 d . . .
N2 N 0.5127(3) 0.0067(7) 0.7157(3) 0.087(2) Uani 1 1 d . . .
C2 C 0.4855(4) 0.0860(11) 0.7420(5) 0.101(3) Uani 1 1 d . . .
H2 H 0.4420 0.0738 0.7394 0.122 Uiso 1 1 calc R . .
C3 C 0.5153(4) 0.1830(10) 0.7724(4) 0.089(3) Uani 1 1 d . . .
H3 H 0.4935 0.2365 0.7893 0.107 Uiso 1 1 calc R . .
C4 C 0.5805(4) 0.1977(7) 0.7766(3) 0.0688(19) Uani 1 1 d . . .
H4 H 0.6035 0.2632 0.7969 0.083 Uiso 1 1 calc R . .
C111 C 0.8745(3) 0.0537(6) 0.7397(3) 0.0542(16) Uani 1 1 d . . .
C112 C 0.9011(4) -0.0221(7) 0.7906(3) 0.0679(19) Uani 1 1 d . . .
H112 H 0.8737 -0.0725 0.8026 0.081 Uiso 1 1 calc R . .
C113 C 0.9679(4) -0.0228(8) 0.8234(4) 0.080(2) Uani 1 1 d . . .
H113 H 0.9853 -0.0746 0.8572 0.095 Uiso 1 1 calc R . .
C114 C 1.0089(4) 0.0501(9) 0.8075(4) 0.091(3) Uani 1 1 d . . .
H114 H 1.0540 0.0483 0.8306 0.109 Uiso 1 1 calc R . .
C115 C 0.9839(4) 0.1286(8) 0.7564(4) 0.077(2) Uani 1 1 d . . .
H115 H 1.0114 0.1811 0.7460 0.093 Uiso 1 1 calc R . .
C116 C 0.9166(4) 0.1252(7) 0.7220(3) 0.0697(19) Uani 1 1 d . . .
H116 H 0.8995 0.1724 0.6860 0.084 Uiso 1 1 calc R . .
C121 C 0.7755(3) -0.0680(5) 0.6396(3) 0.0544(16) Uani 1 1 d . . .
C122 C 0.8289(4) -0.1333(7) 0.6367(4) 0.075(2) Uani 1 1 d . . .
H122 H 0.8709 -0.1186 0.6660 0.090 Uiso 1 1 calc R . .
C123 C 0.8205(5) -0.2195(7) 0.5911(4) 0.087(2) Uani 1 1 d . . .
H123 H 0.8561 -0.2640 0.5901 0.105 Uiso 1 1 calc R . .
C124 C 0.7571(5) -0.2379(7) 0.5465(4) 0.083(2) Uani 1 1 d . . .
H124 H 0.7508 -0.2945 0.5151 0.099 Uiso 1 1 calc R . .
C125 C 0.7053(4) -0.1754(6) 0.5484(3) 0.071(2) Uani 1 1 d . . .
H125 H 0.6637 -0.1897 0.5185 0.086 Uiso 1 1 calc R . .
C126 C 0.7131(4) -0.0905(6) 0.5941(3) 0.0610(17) Uani 1 1 d . . .
H126 H 0.6767 -0.0478 0.5948 0.073 Uiso 1 1 calc R . .
C131 C 0.7673(3) 0.1806(6) 0.6442(3) 0.0571(16) Uani 1 1 d . . .
H13A H 0.7983 0.2431 0.6618 0.069 Uiso 1 1 calc R . .
H13B H 0.7656 0.1633 0.6006 0.069 Uiso 1 1 calc R . .
C211 C 0.6231(3) 0.1750(6) 0.5699(3) 0.0563(16) Uani 1 1 d . . .
C212 C 0.6376(4) 0.1873(8) 0.5145(3) 0.086(2) Uani 1 1 d . . .
H212 H 0.6803 0.2045 0.5161 0.103 Uiso 1 1 calc R . .
C213 C 0.5866(6) 0.1734(11) 0.4555(4) 0.116(4) Uani 1 1 d . . .
H213 H 0.5965 0.1782 0.4177 0.140 Uiso 1 1 calc R . .
C214 C 0.5250(6) 0.1538(9) 0.4514(4) 0.108(3) Uani 1 1 d . . .
H214 H 0.4919 0.1480 0.4114 0.129 Uiso 1 1 calc R . .
C215 C 0.5103(4) 0.1420(8) 0.5065(5) 0.094(3) Uani 1 1 d . . .
H215 H 0.4671 0.1260 0.5038 0.112 Uiso 1 1 calc R . .
C216 C 0.5593(4) 0.1537(6) 0.5664(3) 0.071(2) Uani 1 1 d . . .
H216 H 0.5490 0.1473 0.6038 0.085 Uiso 1 1 calc R . .
C221 C 0.6729(3) 0.3668(6) 0.6455(3) 0.0559(16) Uani 1 1 d . . .
C222 C 0.6130(4) 0.4070(6) 0.6486(3) 0.0652(18) Uani 1 1 d . . .
H222 H 0.5820 0.3549 0.6533 0.078 Uiso 1 1 calc R . .
C223 C 0.5997(5) 0.5252(8) 0.6448(4) 0.085(2) Uani 1 1 d . . .
H223 H 0.5598 0.5508 0.6475 0.102 Uiso 1 1 calc R . .
C224 C 0.6427(6) 0.6035(8) 0.6375(5) 0.104(3) Uani 1 1 d . . .
H224 H 0.6326 0.6820 0.6343 0.125 Uiso 1 1 calc R . .
C225 C 0.7027(6) 0.5639(8) 0.6347(5) 0.104(3) Uani 1 1 d . . .
H225 H 0.7339 0.6167 0.6313 0.124 Uiso 1 1 calc R . .
C226 C 0.7166(4) 0.4436(6) 0.6372(3) 0.072(2) Uani 1 1 d . . .
H226 H 0.7558 0.4177 0.6330 0.087 Uiso 1 1 calc R . .
C311 C 0.7800(3) -0.1584(5) 0.8450(3) 0.0586(17) Uani 1 1 d . . .
C312 C 0.8201(4) -0.1937(6) 0.9054(3) 0.071(2) Uani 1 1 d . . .
H312 H 0.8249 -0.1465 0.9409 0.085 Uiso 1 1 calc R . .
C313 C 0.8530(4) -0.2982(7) 0.9139(4) 0.094(3) Uani 1 1 d . . .
H313 H 0.8793 -0.3221 0.9549 0.113 Uiso 1 1 calc R . .
C314 C 0.8468(5) -0.3660(8) 0.8617(5) 0.097(3) Uani 1 1 d . . .
H314 H 0.8687 -0.4368 0.8678 0.116 Uiso 1 1 calc R . .
C315 C 0.8098(4) -0.3336(7) 0.8013(4) 0.088(3) Uani 1 1 d . . .
H315 H 0.8078 -0.3797 0.7662 0.105 Uiso 1 1 calc R . .
C316 C 0.7742(4) -0.2284(7) 0.7923(3) 0.074(2) Uani 1 1 d . . .
H316 H 0.7471 -0.2062 0.7513 0.089 Uiso 1 1 calc R . .
C321 C 0.6789(3) -0.0438(6) 0.8757(3) 0.0549(16) Uani 1 1 d . . .
C322 C 0.6723(4) 0.0270(7) 0.9229(4) 0.077(2) Uani 1 1 d . . .
H322 H 0.6994 0.0916 0.9361 0.093 Uiso 1 1 calc R . .
C323 C 0.6242(5) 0.0019(9) 0.9516(4) 0.102(3) Uani 1 1 d . . .
H323 H 0.6204 0.0506 0.9836 0.122 Uiso 1 1 calc R . .
C324 C 0.5844(4) -0.0893(8) 0.9341(4) 0.085(2) Uani 1 1 d . . .
H324 H 0.5532 -0.1040 0.9536 0.102 Uiso 1 1 calc R . .
C325 C 0.5899(4) -0.1622(8) 0.8864(4) 0.085(2) Uani 1 1 d . . .
H325 H 0.5624 -0.2262 0.8738 0.103 Uiso 1 1 calc R . .
C326 C 0.6365(4) -0.1398(7) 0.8572(4) 0.079(2) Uani 1 1 d . . .
H326 H 0.6397 -0.1890 0.8251 0.094 Uiso 1 1 calc R . .
C331 C 0.7998(3) 0.0847(5) 0.8838(3) 0.0551(15) Uani 1 1 d . . .
H33A H 0.8449 0.0595 0.8920 0.066 Uiso 1 1 calc R . .
H33B H 0.7934 0.1043 0.9240 0.066 Uiso 1 1 calc R . .
C411 C 0.7432(3) 0.3220(6) 0.8596(3) 0.0550(16) Uani 1 1 d . . .
C412 C 0.7630(4) 0.3400(6) 0.9251(3) 0.0674(19) Uani 1 1 d . . .
H412 H 0.7869 0.2836 0.9537 0.081 Uiso 1 1 calc R . .
C413 C 0.7467(5) 0.4445(8) 0.9479(4) 0.086(2) Uani 1 1 d . . .
H413 H 0.7607 0.4576 0.9921 0.103 Uiso 1 1 calc R . .
C414 C 0.7111(4) 0.5272(8) 0.9072(4) 0.089(2) Uani 1 1 d . . .
H414 H 0.6999 0.5956 0.9232 0.106 Uiso 1 1 calc R . .
C415 C 0.6916(4) 0.5083(7) 0.8413(4) 0.079(2) Uani 1 1 d . . .
H415 H 0.6681 0.5653 0.8129 0.095 Uiso 1 1 calc R . .
C416 C 0.7064(4) 0.4074(6) 0.8178(3) 0.0676(19) Uani 1 1 d . . .
H416 H 0.6920 0.3950 0.7735 0.081 Uiso 1 1 calc R . .
C421 C 0.8521(3) 0.2711(5) 0.8251(3) 0.0503(15) Uani 1 1 d . . .
C422 C 0.9126(3) 0.2464(6) 0.8722(3) 0.0620(17) Uani 1 1 d . . .
H422 H 0.9159 0.1907 0.9035 0.074 Uiso 1 1 calc R . .
C423 C 0.9687(4) 0.3083(7) 0.8713(4) 0.078(2) Uani 1 1 d . . .
H423 H 1.0095 0.2942 0.9028 0.094 Uiso 1 1 calc R . .
C424 C 0.9638(4) 0.3887(7) 0.8244(4) 0.080(2) Uani 1 1 d . . .
H424 H 1.0014 0.4262 0.8229 0.096 Uiso 1 1 calc R . .
C425 C 0.9029(4) 0.4141(6) 0.7795(4) 0.071(2) Uani 1 1 d . . .
H425 H 0.8994 0.4713 0.7489 0.085 Uiso 1 1 calc R . .
C426 C 0.8485(3) 0.3568(6) 0.7795(3) 0.0613(17) Uani 1 1 d . . .
H426 H 0.8078 0.3746 0.7486 0.074 Uiso 1 1 calc R . .
Cl11 Cl 0.1525(3) 0.5190(6) 0.4487(2) 0.1033(16) Uani 0.50 1 d P . .
Cl12 Cl 0.1607(3) 0.6170(5) 0.4380(2) 0.0936(13) Uani 0.50 1 d P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N1 2.142(5) . ?
Ru P1 2.3253(17) . ?
Ru P4 2.3312(16) . ?
Ru P3 2.3350(16) . ?
Ru P2 2.3820(16) . ?
Ru S 2.4532(17) . ?
S C1 1.735(7) . ?
P1 C111 1.829(7) . ?
P1 C121 1.830(6) . ?
P1 C131 1.838(6) . ?
P2 C131 1.831(7) . ?
P2 C221 1.831(7) . ?
P2 C211 1.846(6) . ?
P3 C311 1.810(7) . ?
P3 C321 1.812(7) . ?
P3 C331 1.842(6) . ?
P4 C411 1.831(6) . ?
P4 C421 1.839(6) . ?
P4 C331 1.843(6) . ?
N1 C4 1.325(8) . ?
N1 C1 1.365(8) . ?
C1 N2 1.313(8) . ?
N2 C2 1.324(12) . ?
C2 C3 1.351(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(11) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C111 C116 1.380(10) . ?
C111 C112 1.385(9) . ?
C112 C113 1.371(10) . ?
C112 H112 0.9300 . ?
C113 C114 1.351(12) . ?
C113 H113 0.9300 . ?
C114 C115 1.405(12) . ?
C114 H114 0.9300 . ?
C115 C116 1.387(10) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C122 1.394(9) . ?
C121 C126 1.401(9) . ?
C122 C123 1.384(10) . ?
C122 H122 0.9300 . ?
C123 C124 1.399(12) . ?
C123 H123 0.9300 . ?
C124 C125 1.341(11) . ?
C124 H124 0.9300 . ?
C125 C126 1.377(9) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C211 C212 1.370(10) . ?
C211 C216 1.372(9) . ?
C212 C213 1.397(12) . ?
C212 H212 0.9300 . ?
C213 C214 1.318(14) . ?
C213 H213 0.9300 . ?
C214 C215 1.364(13) . ?
C214 H214 0.9300 . ?
C215 C216 1.389(10) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C221 C226 1.350(10) . ?
C221 C222 1.397(9) . ?
C222 C223 1.392(10) . ?
C222 H222 0.9300 . ?
C223 C224 1.344(13) . ?
C223 H223 0.9300 . ?
C224 C225 1.391(14) . ?
C224 H224 0.9300 . ?
C225 C226 1.420(12) . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C311 C312 1.380(9) . ?
C311 C316 1.388(9) . ?
C312 C313 1.381(10) . ?
C312 H312 0.9300 . ?
C313 C314 1.362(12) . ?
C313 H313 0.9300 . ?
C314 C315 1.353(11) . ?
C314 H314 0.9300 . ?
C315 C316 1.414(10) . ?
C315 H315 0.9300 . ?
C316 H316 0.9300 . ?
C321 C322 1.371(10) . ?
C321 C326 1.405(10) . ?
C322 C323 1.417(11) . ?
C322 H322 0.9300 . ?
C323 C324 1.329(12) . ?
C323 H323 0.9300 . ?
C324 C325 1.385(12) . ?
C324 H324 0.9300 . ?
C325 C326 1.390(11) . ?
C325 H325 0.9300 . ?
C326 H326 0.9300 . ?
C331 H33A 0.9700 . ?
C331 H33B 0.9700 . ?
C411 C412 1.377(8) . ?
C411 C416 1.398(9) . ?
C412 C413 1.400(10) . ?
C412 H412 0.9300 . ?
C413 C414 1.355(12) . ?
C413 H413 0.9300 . ?
C414 C415 1.388(11) . ?
C414 H414 0.9300 . ?
C415 C416 1.359(10) . ?
C415 H415 0.9300 . ?
C416 H416 0.9300 . ?
C421 C422 1.390(9) . ?
C421 C426 1.397(9) . ?
C422 C423 1.411(10) . ?
C422 H422 0.9300 . ?
C423 C424 1.368(11) . ?
C423 H423 0.9300 . ?
C424 C425 1.379(11) . ?
C424 H424 0.9300 . ?
C425 C426 1.346(9) . ?
C425 H425 0.9300 . ?
C426 H426 0.9300 . ?
Cl11 Cl12 1.183(7) . ?

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
N1 Ru P1 162.45(14) . . ?
N1 Ru P4 101.70(15) . . ?
P1 Ru P4 93.41(6) . . ?
N1 Ru P3 90.29(14) . . ?
P1 Ru P3 103.08(6) . . ?
P4 Ru P3 71.43(6) . . ?
N1 Ru P2 96.49(14) . . ?
P1 Ru P2 71.19(6) . . ?
P4 Ru P2 102.87(6) . . ?
P3 Ru P2 171.98(6) . . ?
N1 Ru S 66.78(15) . . ?
P1 Ru S 101.75(6) . . ?
P4 Ru S 157.39(6) . . ?
P3 Ru S 88.71(6) . . ?
P2 Ru S 97.89(6) . . ?
C1 S Ru 81.1(2) . . ?
C111 P1 C121 102.9(3) . . ?
C111 P1 C131 106.2(3) . . ?
C121 P1 C131 103.5(3) . . ?
C111 P1 Ru 125.4(2) . . ?
C121 P1 Ru 120.4(2) . . ?
C131 P1 Ru 94.9(2) . . ?
C131 P2 C221 108.2(3) . . ?
C131 P2 C211 108.1(3) . . ?
C221 P2 C211 97.3(3) . . ?
C131 P2 Ru 93.2(2) . . ?
C221 P2 Ru 126.2(2) . . ?
C211 P2 Ru 122.5(2) . . ?
C311 P3 C321 102.4(3) . . ?
C311 P3 C331 106.4(3) . . ?
C321 P3 C331 107.6(3) . . ?
C311 P3 Ru 125.2(2) . . ?
C321 P3 Ru 117.6(2) . . ?
C331 P3 Ru 95.9(2) . . ?
C411 P4 C421 97.8(3) . . ?
C411 P4 C331 108.0(3) . . ?
C421 P4 C331 105.5(3) . . ?
C411 P4 Ru 121.4(2) . . ?
C421 P4 Ru 126.40(19) . . ?
C331 P4 Ru 96.0(2) . . ?
C4 N1 C1 117.2(6) . . ?
C4 N1 Ru 140.3(5) . . ?
C1 N1 Ru 102.5(4) . . ?
N2 C1 N1 125.4(7) . . ?
N2 C1 S 124.9(6) . . ?
N1 C1 S 109.6(5) . . ?
C1 N2 C2 114.6(7) . . ?
N2 C2 C3 125.9(8) . . ?
N2 C2 H2 117.1 . . ?
C3 C2 H2 117.1 . . ?
C2 C3 C4 115.7(8) . . ?
C2 C3 H3 122.1 . . ?
C4 C3 H3 122.1 . . ?
N1 C4 C3 121.1(8) . . ?
N1 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C116 C111 C112 118.6(6) . . ?
C116 C111 P1 122.1(5) . . ?
C112 C111 P1 119.2(5) . . ?
C113 C112 C111 120.0(7) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 121.4(8) . . ?
C114 C113 H113 119.3 . . ?
C112 C113 H113 119.3 . . ?
C113 C114 C115 120.4(7) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C116 C115 C114 117.7(8) . . ?
C116 C115 H115 121.2 . . ?
C114 C115 H115 121.2 . . ?
C111 C116 C115 121.8(7) . . ?
C111 C116 H116 119.1 . . ?
C115 C116 H116 119.1 . . ?
C122 C121 C126 118.1(6) . . ?
C122 C121 P1 122.4(5) . . ?
C126 C121 P1 119.3(5) . . ?
C123 C122 C121 121.2(8) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C124 118.3(8) . . ?
C122 C123 H123 120.8 . . ?
C124 C123 H123 120.8 . . ?
C125 C124 C123 121.2(7) . . ?
C125 C124 H124 119.4 . . ?
C123 C124 H124 119.4 . . ?
C124 C125 C126 120.9(8) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
C125 C126 C121 120.2(7) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
P2 C131 P1 96.7(3) . . ?
P2 C131 H13A 112.4 . . ?
P1 C131 H13A 112.4 . . ?
P2 C131 H13B 112.4 . . ?
P1 C131 H13B 112.4 . . ?
H13A C131 H13B 110.0 . . ?
C212 C211 C216 119.9(6) . . ?
C212 C211 P2 120.4(6) . . ?
C216 C211 P2 118.9(5) . . ?
C211 C212 C213 118.4(8) . . ?
C211 C212 H212 120.8 . . ?
C213 C212 H212 120.8 . . ?
C214 C213 C212 122.3(9) . . ?
C214 C213 H213 118.8 . . ?
C212 C213 H213 118.8 . . ?
C213 C214 C215 119.5(8) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
C214 C215 C216 120.5(9) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C211 C216 C215 119.4(8) . . ?
C211 C216 H216 120.3 . . ?
C215 C216 H216 120.3 . . ?
C226 C221 C222 119.2(7) . . ?
C226 C221 P2 123.8(6) . . ?
C222 C221 P2 117.0(5) . . ?
C223 C222 C221 119.8(7) . . ?
C223 C222 H222 120.1 . . ?
C221 C222 H222 120.1 . . ?
C224 C223 C222 122.1(9) . . ?
C224 C223 H223 118.9 . . ?
C222 C223 H223 118.9 . . ?
C223 C224 C225 118.2(8) . . ?
C223 C224 H224 120.9 . . ?
C225 C224 H224 120.9 . . ?
C224 C225 C226 120.5(9) . . ?
C224 C225 H225 119.7 . . ?
C226 C225 H225 119.7 . . ?
C221 C226 C225 120.1(9) . . ?
C221 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C312 C311 C316 119.1(7) . . ?
C312 C311 P3 119.7(5) . . ?
C316 C311 P3 121.2(5) . . ?
C311 C312 C313 120.8(7) . . ?
C311 C312 H312 119.6 . . ?
C313 C312 H312 119.6 . . ?
C314 C313 C312 119.4(8) . . ?
C314 C313 H313 120.3 . . ?
C312 C313 H313 120.3 . . ?
C315 C314 C313 122.0(8) . . ?
C315 C314 H314 119.0 . . ?
C313 C314 H314 119.0 . . ?
C314 C315 C316 119.0(8) . . ?
C314 C315 H315 120.5 . . ?
C316 C315 H315 120.5 . . ?
C311 C316 C315 119.6(7) . . ?
C311 C316 H316 120.2 . . ?
C315 C316 H316 120.2 . . ?
C322 C321 C326 117.8(6) . . ?
C322 C321 P3 123.9(5) . . ?
C326 C321 P3 118.3(5) . . ?
C321 C322 C323 119.9(7) . . ?
C321 C322 H322 120.0 . . ?
C323 C322 H322 120.0 . . ?
C324 C323 C322 122.0(8) . . ?
C324 C323 H323 119.0 . . ?
C322 C323 H323 119.0 . . ?
C323 C324 C325 119.3(8) . . ?
C323 C324 H324 120.4 . . ?
C325 C324 H324 120.4 . . ?
C324 C325 C326 120.2(8) . . ?
C324 C325 H325 119.9 . . ?
C326 C325 H325 119.9 . . ?
C325 C326 C321 120.8(8) . . ?
C325 C326 H326 119.6 . . ?
C321 C326 H326 119.6 . . ?
P3 C331 P4 95.3(3) . . ?
P3 C331 H33A 112.7 . . ?
P4 C331 H33A 112.7 . . ?
P3 C331 H33B 112.7 . . ?
P4 C331 H33B 112.7 . . ?
H33A C331 H33B 110.2 . . ?
C412 C411 C416 119.3(6) . . ?
C412 C411 P4 122.6(5) . . ?
C416 C411 P4 117.3(5) . . ?
C411 C412 C413 118.9(7) . . ?
C411 C412 H412 120.6 . . ?
C413 C412 H412 120.6 . . ?
C414 C413 C412 121.6(7) . . ?
C414 C413 H413 119.2 . . ?
C412 C413 H413 119.2 . . ?
C413 C414 C415 119.0(8) . . ?
C413 C414 H414 120.5 . . ?
C415 C414 H414 120.5 . . ?
C416 C415 C414 120.7(8) . . ?
C416 C415 H415 119.7 . . ?
C414 C415 H415 119.7 . . ?
C415 C416 C411 120.5(7) . . ?
C415 C416 H416 119.8 . . ?
C411 C416 H416 119.8 . . ?
C422 C421 C426 119.5(6) . . ?
C422 C421 P4 122.3(5) . . ?
C426 C421 P4 118.0(5) . . ?
C421 C422 C423 118.2(7) . . ?
C421 C422 H422 120.9 . . ?
C423 C422 H422 120.9 . . ?
C424 C423 C422 120.7(7) . . ?
C424 C423 H423 119.7 . . ?
C422 C423 H423 119.7 . . ?
C423 C424 C425 119.9(7) . . ?
C423 C424 H424 120.1 . . ?
C425 C424 H424 120.1 . . ?
C426 C425 C424 120.6(7) . . ?
C426 C425 H425 119.7 . . ?
C424 C425 H425 119.7 . . ?
C425 C426 C421 121.0(6) . . ?
C425 C426 H426 119.5 . . ?
C421 C426 H426 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
N1 Ru S C1 -0.5(3) . . . . ?
P1 Ru S C1 -166.6(2) . . . . ?
P4 Ru S C1 62.3(3) . . . . ?
P3 Ru S C1 90.3(2) . . . . ?
P2 Ru S C1 -94.2(2) . . . . ?
N1 Ru P1 C111 174.7(5) . . . . ?
P4 Ru P1 C111 25.2(3) . . . . ?
P3 Ru P1 C111 -46.5(3) . . . . ?
P2 Ru P1 C111 127.6(3) . . . . ?
S Ru P1 C111 -138.0(3) . . . . ?
N1 Ru P1 C121 -48.0(6) . . . . ?
P4 Ru P1 C121 162.5(2) . . . . ?
P3 Ru P1 C121 90.8(2) . . . . ?
P2 Ru P1 C121 -95.1(2) . . . . ?
S Ru P1 C121 -0.7(2) . . . . ?
N1 Ru P1 C131 60.8(5) . . . . ?
P4 Ru P1 C131 -88.7(2) . . . . ?
P3 Ru P1 C131 -160.4(2) . . . . ?
P2 Ru P1 C131 13.7(2) . . . . ?
S Ru P1 C131 108.2(2) . . . . ?
N1 Ru P2 C131 179.1(3) . . . . ?
P1 Ru P2 C131 -13.8(2) . . . . ?
P4 Ru P2 C131 75.5(2) . . . . ?
P3 Ru P2 C131 31.5(5) . . . . ?
S Ru P2 C131 -113.6(2) . . . . ?
N1 Ru P2 C221 63.7(3) . . . . ?
P1 Ru P2 C221 -129.2(3) . . . . ?
P4 Ru P2 C221 -39.9(3) . . . . ?
P3 Ru P2 C221 -83.9(5) . . . . ?
S Ru P2 C221 131.0(3) . . . . ?
N1 Ru P2 C211 -67.1(3) . . . . ?
P1 Ru P2 C211 100.0(3) . . . . ?
P4 Ru P2 C211 -170.7(3) . . . . ?
P3 Ru P2 C211 145.3(5) . . . . ?
S Ru P2 C211 0.3(3) . . . . ?
N1 Ru P3 C311 134.9(3) . . . . ?
P1 Ru P3 C311 -33.6(3) . . . . ?
P4 Ru P3 C311 -122.9(3) . . . . ?
P2 Ru P3 C311 -77.3(5) . . . . ?
S Ru P3 C311 68.1(3) . . . . ?
N1 Ru P3 C321 3.2(3) . . . . ?
P1 Ru P3 C321 -165.3(2) . . . . ?
P4 Ru P3 C321 105.5(3) . . . . ?
P2 Ru P3 C321 151.0(5) . . . . ?
S Ru P3 C321 -63.5(3) . . . . ?
N1 Ru P3 C331 -110.2(3) . . . . ?
P1 Ru P3 C331 81.3(2) . . . . ?
P4 Ru P3 C331 -7.9(2) . . . . ?
P2 Ru P3 C331 37.6(5) . . . . ?
S Ru P3 C331 -177.0(2) . . . . ?
N1 Ru P4 C411 -21.1(3) . . . . ?
P1 Ru P4 C411 149.9(3) . . . . ?
P3 Ru P4 C411 -107.5(3) . . . . ?
P2 Ru P4 C411 78.4(3) . . . . ?
S Ru P4 C411 -77.8(3) . . . . ?
N1 Ru P4 C421 -151.5(3) . . . . ?
P1 Ru P4 C421 19.5(3) . . . . ?
P3 Ru P4 C421 122.2(3) . . . . ?
P2 Ru P4 C421 -51.9(3) . . . . ?
S Ru P4 C421 151.9(3) . . . . ?
N1 Ru P4 C331 94.3(3) . . . . ?
P1 Ru P4 C331 -94.7(2) . . . . ?
P3 Ru P4 C331 7.9(2) . . . . ?
P2 Ru P4 C331 -166.2(2) . . . . ?
S Ru P4 C331 37.6(3) . . . . ?
P1 Ru N1 C4 -125.5(7) . . . . ?
P4 Ru N1 C4 23.4(7) . . . . ?
P3 Ru N1 C4 94.5(7) . . . . ?
P2 Ru N1 C4 -81.2(7) . . . . ?
S Ru N1 C4 -177.1(7) . . . . ?
P1 Ru N1 C1 52.2(7) . . . . ?
P4 Ru N1 C1 -158.9(3) . . . . ?
P3 Ru N1 C1 -87.8(4) . . . . ?
P2 Ru N1 C1 96.5(4) . . . . ?
S Ru N1 C1 0.7(3) . . . . ?
C4 N1 C1 N2 -1.5(10) . . . . ?
Ru N1 C1 N2 -179.9(6) . . . . ?
C4 N1 C1 S 177.4(5) . . . . ?
Ru N1 C1 S -0.9(4) . . . . ?
Ru S C1 N2 179.8(6) . . . . ?
Ru S C1 N1 0.8(4) . . . . ?
N1 C1 N2 C2 0.2(11) . . . . ?
S C1 N2 C2 -178.6(6) . . . . ?
C1 N2 C2 C3 1.2(14) . . . . ?
N2 C2 C3 C4 -1.2(15) . . . . ?
C1 N1 C4 C3 1.5(10) . . . . ?
Ru N1 C4 C3 179.0(5) . . . . ?
C2 C3 C4 N1 -0.3(12) . . . . ?
C121 P1 C111 C116 95.2(6) . . . . ?
C131 P1 C111 C116 -13.3(6) . . . . ?
Ru P1 C111 C116 -121.7(5) . . . . ?
C121 P1 C111 C112 -82.4(6) . . . . ?
C131 P1 C111 C112 169.2(5) . . . . ?
Ru P1 C111 C112 60.8(6) . . . . ?
C116 C111 C112 C113 1.7(10) . . . . ?
P1 C111 C112 C113 179.3(5) . . . . ?
C111 C112 C113 C114 0.7(11) . . . . ?
C112 C113 C114 C115 -0.4(12) . . . . ?
C113 C114 C115 C116 -2.2(12) . . . . ?
C112 C111 C116 C115 -4.5(11) . . . . ?
P1 C111 C116 C115 178.0(6) . . . . ?
C114 C115 C116 C111 4.7(11) . . . . ?
C111 P1 C121 C122 -0.2(6) . . . . ?
C131 P1 C121 C122 110.3(6) . . . . ?
Ru P1 C121 C122 -145.6(5) . . . . ?
C111 P1 C121 C126 -175.4(5) . . . . ?
C131 P1 C121 C126 -65.0(6) . . . . ?
Ru P1 C121 C126 39.1(6) . . . . ?
C126 C121 C122 C123 -1.2(11) . . . . ?
P1 C121 C122 C123 -176.5(6) . . . . ?
C121 C122 C123 C124 1.6(12) . . . . ?
C122 C123 C124 C125 -1.2(13) . . . . ?
C123 C124 C125 C126 0.5(12) . . . . ?
C124 C125 C126 C121 0.0(11) . . . . ?
C122 C121 C126 C125 0.4(10) . . . . ?
P1 C121 C126 C125 175.9(5) . . . . ?
C221 P2 C131 P1 146.5(3) . . . . ?
C211 P2 C131 P1 -109.1(3) . . . . ?
Ru P2 C131 P1 16.7(3) . . . . ?
C111 P1 C131 P2 -146.2(3) . . . . ?
C121 P1 C131 P2 105.8(3) . . . . ?
Ru P1 C131 P2 -17.1(3) . . . . ?
C131 P2 C211 C212 -30.5(7) . . . . ?
C221 P2 C211 C212 81.4(7) . . . . ?
Ru P2 C211 C212 -136.6(6) . . . . ?
C131 P2 C211 C216 159.3(6) . . . . ?
C221 P2 C211 C216 -88.8(6) . . . . ?
Ru P2 C211 C216 53.2(6) . . . . ?
C216 C211 C212 C213 -2.3(13) . . . . ?
P2 C211 C212 C213 -172.4(8) . . . . ?
C211 C212 C213 C214 2.9(17) . . . . ?
C212 C213 C214 C215 -2.6(18) . . . . ?
C213 C214 C215 C216 1.8(16) . . . . ?
C212 C211 C216 C215 1.6(11) . . . . ?
P2 C211 C216 C215 171.9(6) . . . . ?
C214 C215 C216 C211 -1.3(13) . . . . ?
C131 P2 C221 C226 3.4(6) . . . . ?
C211 P2 C221 C226 -108.4(6) . . . . ?
Ru P2 C221 C226 111.7(6) . . . . ?
C131 P2 C221 C222 -179.8(5) . . . . ?
C211 P2 C221 C222 68.4(5) . . . . ?
Ru P2 C221 C222 -71.5(5) . . . . ?
C226 C221 C222 C223 -1.6(10) . . . . ?
P2 C221 C222 C223 -178.6(6) . . . . ?
C221 C222 C223 C224 0.7(12) . . . . ?
C222 C223 C224 C225 -1.1(14) . . . . ?
C223 C224 C225 C226 2.4(15) . . . . ?
C222 C221 C226 C225 2.9(11) . . . . ?
P2 C221 C226 C225 179.6(6) . . . . ?
C224 C225 C226 C221 -3.4(13) . . . . ?
C321 P3 C311 C312 -68.3(6) . . . . ?
C331 P3 C311 C312 44.5(7) . . . . ?
Ru P3 C311 C312 154.4(5) . . . . ?
C321 P3 C311 C316 113.7(6) . . . . ?
C331 P3 C311 C316 -133.4(6) . . . . ?
Ru P3 C311 C316 -23.6(7) . . . . ?
C316 C311 C312 C313 -1.3(12) . . . . ?
P3 C311 C312 C313 -179.3(7) . . . . ?
C311 C312 C313 C314 1.2(14) . . . . ?
C312 C313 C314 C315 0.9(16) . . . . ?
C313 C314 C315 C316 -2.8(16) . . . . ?
C312 C311 C316 C315 -0.7(12) . . . . ?
P3 C311 C316 C315 177.3(6) . . . . ?
C314 C315 C316 C311 2.7(13) . . . . ?
C311 P3 C321 C322 127.6(7) . . . . ?
C331 P3 C321 C322 15.6(7) . . . . ?
Ru P3 C321 C322 -91.1(6) . . . . ?
C311 P3 C321 C326 -53.0(6) . . . . ?
C331 P3 C321 C326 -164.9(6) . . . . ?
Ru P3 C321 C326 88.3(6) . . . . ?
C326 C321 C322 C323 0.4(12) . . . . ?
P3 C321 C322 C323 179.8(6) . . . . ?
C321 C322 C323 C324 -0.2(14) . . . . ?
C322 C323 C324 C325 0.0(14) . . . . ?
C323 C324 C325 C326 -0.1(13) . . . . ?
C324 C325 C326 C321 0.3(13) . . . . ?
C322 C321 C326 C325 -0.4(11) . . . . ?
P3 C321 C326 C325 -179.9(6) . . . . ?
C311 P3 C331 P4 139.0(3) . . . . ?
C321 P3 C331 P4 -111.8(3) . . . . ?
Ru P3 C331 P4 9.6(3) . . . . ?
C411 P4 C331 P3 116.3(3) . . . . ?
C421 P4 C331 P3 -140.0(3) . . . . ?
Ru P4 C331 P3 -9.6(3) . . . . ?
C421 P4 C411 C412 -82.7(6) . . . . ?
C331 P4 C411 C412 26.4(7) . . . . ?
Ru P4 C411 C412 135.5(5) . . . . ?
C421 P4 C411 C416 86.6(6) . . . . ?
C331 P4 C411 C416 -164.3(5) . . . . ?
Ru P4 C411 C416 -55.1(6) . . . . ?
C416 C411 C412 C413 -1.2(11) . . . . ?
P4 C411 C412 C413 168.0(6) . . . . ?
C411 C412 C413 C414 1.1(13) . . . . ?
C412 C413 C414 C415 -1.3(14) . . . . ?
C413 C414 C415 C416 1.6(14) . . . . ?
C414 C415 C416 C411 -1.7(12) . . . . ?
C412 C411 C416 C415 1.5(11) . . . . ?
P4 C411 C416 C415 -168.2(6) . . . . ?
C411 P4 C421 C422 100.3(6) . . . . ?
C331 P4 C421 C422 -10.9(6) . . . . ?
Ru P4 C421 C422 -120.7(5) . . . . ?
C411 P4 C421 C426 -75.0(5) . . . . ?
C331 P4 C421 C426 173.8(5) . . . . ?
Ru P4 C421 C426 64.0(6) . . . . ?
C426 C421 C422 C423 -1.2(9) . . . . ?
P4 C421 C422 C423 -176.5(5) . . . . ?
C421 C422 C423 C424 -1.2(11) . . . . ?
C422 C423 C424 C425 3.3(12) . . . . ?
C423 C424 C425 C426 -2.9(12) . . . . ?
C424 C425 C426 C421 0.5(11) . . . . ?
C422 C421 C426 C425 1.6(10) . . . . ?
P4 C421 C426 C425 177.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_rupyms2
_database_code_depnum_ccdc_archive 'CCDC 1857904'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H51 F6 N2 P5 Ru S'
_chemical_formula_weight         1153.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.9790(4)
_cell_length_b                   20.0910(10)
_cell_length_c                   21.1490(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.913(2)
_cell_angle_gamma                90.00
_cell_volume                     5932.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17400
_cell_measurement_theta_min      2.100
_cell_measurement_theta_max      25.0


_exptl_crystal_description       Prism
_exptl_crystal_colour            oramge
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_min  0.9001
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      293(2)

#=========================================================================
#  EXPERIMENTAL DATA

_exptl_special_details           
;
 No  #Insert any special details here.
;

_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans and ω scans winth κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'


_diffrn_standards_decay_%        0



_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_diffrn_reflns_number            20049
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10392
_reflns_number_gt                6226
_reflns_threshold_expression     >2sigma(I)


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1200P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0088(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10392
_refine_ls_number_parameters     569
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1189
_refine_ls_wR_factor_ref         0.3326
_refine_ls_wR_factor_gt          0.3187
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.26401(6) 0.04579(4) 0.24705(4) 0.0611(3) Uani 1 1 d . . .
P1 P 0.17897(19) 0.14125(14) 0.20560(13) 0.0649(7) Uani 1 1 d . . .
P2 P 0.13967(19) 0.04072(15) 0.31705(13) 0.0675(7) Uani 1 1 d . . .
P3 P 0.1977(2) -0.04132(15) 0.18507(13) 0.0681(7) Uani 1 1 d . . .
P4 P 0.3711(2) -0.03815(15) 0.28845(14) 0.0696(7) Uani 1 1 d . . .
S1 S 0.3695(2) 0.12090(18) 0.30855(17) 0.0928(10) Uani 1 1 d . . .
N1 N 0.3829(4) 0.0848(3) 0.1863(5) 0.065(2) Uani 1 1 d G . .
C1 C 0.4232(5) 0.1196(4) 0.2379(3) 0.090(4) Uani 1 1 d G . .
N2 N 0.5039(5) 0.1588(4) 0.2308(4) 0.092(3) Uani 1 1 d G . .
C2 C 0.5442(5) 0.1632(5) 0.1722(5) 0.145(8) Uani 1 1 d G . .
H2 H 0.5982 0.1894 0.1675 0.174 Uiso 1 1 calc R . .
C3 C 0.5039(7) 0.1283(6) 0.1207(4) 0.140(7) Uani 1 1 d G . .
H3 H 0.5310 0.1313 0.0815 0.168 Uiso 1 1 calc R . .
C4 C 0.4233(7) 0.0891(4) 0.1278(4) 0.244(19) Uani 1 1 d G . .
H4 H 0.3963 0.0658 0.0933 0.292 Uiso 1 1 calc R . .
C111 C 0.1134(5) 0.1401(4) 0.1286(3) 0.075(3) Uani 1 1 d G . .
C112 C 0.0241(6) 0.1699(4) 0.1191(4) 0.099(4) Uani 1 1 d G . .
H112 H -0.0074 0.1865 0.1534 0.119 Uiso 1 1 calc R . .
C113 C -0.0181(6) 0.1749(5) 0.0584(5) 0.141(7) Uani 1 1 d G . .
H113 H -0.0778 0.1949 0.0520 0.169 Uiso 1 1 calc R . .
C114 C 0.0291(8) 0.1501(6) 0.0071(4) 0.143(7) Uani 1 1 d G . .
H114 H 0.0009 0.1534 -0.0336 0.172 Uiso 1 1 calc R . .
C115 C 0.1184(8) 0.1203(5) 0.0166(3) 0.113(5) Uani 1 1 d G . .
H115 H 0.1499 0.1037 -0.0178 0.136 Uiso 1 1 calc R . .
C116 C 0.1605(5) 0.1153(4) 0.0773(4) 0.093(4) Uani 1 1 d G . .
H116 H 0.2203 0.0953 0.0837 0.111 Uiso 1 1 calc R . .
C121 C 0.2518(7) 0.2168(5) 0.1990(5) 0.063(2) Uani 1 1 d . . .
C122 C 0.2749(8) 0.2550(7) 0.2489(6) 0.084(3) Uani 1 1 d . . .
H122 H 0.2531 0.2422 0.2878 0.101 Uiso 1 1 calc R . .
C123 C 0.3299(10) 0.3134(6) 0.2467(8) 0.098(4) Uani 1 1 d . . .
H123 H 0.3402 0.3408 0.2819 0.117 Uiso 1 1 calc R . .
C124 C 0.3695(11) 0.3283(8) 0.1867(8) 0.109(4) Uani 1 1 d . . .
H124 H 0.4104 0.3644 0.1828 0.131 Uiso 1 1 calc R . .
C125 C 0.3461(10) 0.2883(7) 0.1349(7) 0.099(4) Uani 1 1 d . . .
H125 H 0.3689 0.2982 0.0954 0.118 Uiso 1 1 calc R . .
C126 C 0.2884(9) 0.2334(7) 0.1428(6) 0.088(3) Uani 1 1 d . . .
H126 H 0.2739 0.2064 0.1079 0.106 Uiso 1 1 calc R . .
C131 C 0.0933(9) 0.1616(6) 0.2636(6) 0.088(3) Uani 1 1 d . . .
H13A H 0.1257 0.1852 0.2985 0.105 Uiso 1 1 calc R . .
H13B H 0.0451 0.1912 0.2445 0.105 Uiso 1 1 calc R . .
C211 C 0.0702(8) -0.0339(6) 0.3298(5) 0.077(3) Uani 1 1 d . . .
C212 C -0.0302(8) -0.0356(6) 0.3191(5) 0.078(3) Uani 1 1 d . . .
H212 H -0.0630 0.0024 0.3053 0.094 Uiso 1 1 calc R . .
C213 C -0.0814(10) -0.0962(8) 0.3295(6) 0.099(4) Uani 1 1 d . . .
H213 H -0.1473 -0.0984 0.3212 0.119 Uiso 1 1 calc R . .
C214 C -0.0315(12) -0.1512(8) 0.3519(8) 0.110(5) Uani 1 1 d . . .
H214 H -0.0646 -0.1903 0.3596 0.132 Uiso 1 1 calc R . .
C215 C 0.0673(10) -0.1494(7) 0.3633(7) 0.100(4) Uani 1 1 d . . .
H215 H 0.0993 -0.1872 0.3785 0.121 Uiso 1 1 calc R . .
C216 C 0.1173(9) -0.0931(6) 0.3525(6) 0.086(3) Uani 1 1 d . . .
H216 H 0.1834 -0.0930 0.3600 0.104 Uiso 1 1 calc R . .
C221 C 0.1590(6) 0.0701(4) 0.3993(3) 0.072(3) Uani 1 1 d G . .
C222 C 0.1280(7) 0.0333(4) 0.4500(4) 0.100(4) Uani 1 1 d G . .
H222 H 0.0985 -0.0077 0.4429 0.120 Uiso 1 1 calc R . .
C223 C 0.1411(9) 0.0577(6) 0.5113(3) 0.131(6) Uani 1 1 d G . .
H223 H 0.1204 0.0331 0.5452 0.157 Uiso 1 1 calc R . .
C224 C 0.1853(9) 0.1190(6) 0.5219(3) 0.190(12) Uani 1 1 d G . .
H224 H 0.1941 0.1354 0.5629 0.228 Uiso 1 1 calc R . .
C225 C 0.2164(8) 0.1558(5) 0.4712(4) 0.136(7) Uani 1 1 d G . .
H225 H 0.2459 0.1968 0.4783 0.163 Uiso 1 1 calc R . .
C226 C 0.2032(7) 0.1314(4) 0.4099(3) 0.096(4) Uani 1 1 d G . .
H226 H 0.2240 0.1560 0.3760 0.115 Uiso 1 1 calc R . .
C231 C 0.0452(8) 0.1017(6) 0.2885(6) 0.078(3) Uani 1 1 d . . .
H23A H 0.0042 0.0816 0.2554 0.094 Uiso 1 1 calc R . .
H23B H 0.0059 0.1141 0.3231 0.094 Uiso 1 1 calc R . .
C311 C 0.0684(8) -0.0605(6) 0.1777(5) 0.072(3) Uani 1 1 d . . .
C312 C 0.0010(8) -0.0115(6) 0.1636(5) 0.078(3) Uani 1 1 d . . .
H312 H 0.0227 0.0320 0.1593 0.094 Uiso 1 1 calc R . .
C313 C -0.0927(9) -0.0226(7) 0.1557(6) 0.085(3) Uani 1 1 d . . .
H313 H -0.1347 0.0124 0.1466 0.101 Uiso 1 1 calc R . .
C314 C -0.1263(10) -0.0856(8) 0.1610(6) 0.096(4) Uani 1 1 d . . .
H314 H -0.1915 -0.0946 0.1558 0.115 Uiso 1 1 calc R . .
C315 C -0.0591(11) -0.1378(8) 0.1747(7) 0.109(5) Uani 1 1 d . . .
H315 H -0.0811 -0.1814 0.1769 0.131 Uiso 1 1 calc R . .
C316 C 0.0358(9) -0.1256(6) 0.1846(6) 0.087(3) Uani 1 1 d . . .
H316 H 0.0783 -0.1598 0.1957 0.104 Uiso 1 1 calc R . .
C321 C 0.2297(6) -0.0475(5) 0.1012(3) 0.079(3) Uani 1 1 d G . .
C322 C 0.1588(5) -0.0440(6) 0.0528(4) 0.104(4) Uani 1 1 d G . .
H322 H 0.0951 -0.0383 0.0623 0.124 Uiso 1 1 calc R . .
C323 C 0.1832(7) -0.0489(6) -0.0099(3) 0.139(7) Uani 1 1 d G . .
H323 H 0.1358 -0.0466 -0.0424 0.167 Uiso 1 1 calc R . .
C324 C 0.2784(8) -0.0574(6) -0.0242(3) 0.127(6) Uani 1 1 d G . .
H324 H 0.2947 -0.0607 -0.0662 0.153 Uiso 1 1 calc R . .
C325 C 0.3492(6) -0.0609(6) 0.0242(4) 0.123(6) Uani 1 1 d G . .
H325 H 0.4129 -0.0665 0.0147 0.148 Uiso 1 1 calc R . .
C326 C 0.3249(5) -0.0559(6) 0.0870(4) 0.108(5) Uani 1 1 d G . .
H326 H 0.3722 -0.0583 0.1194 0.130 Uiso 1 1 calc R . .
C331 C 0.2469(11) -0.1188(6) 0.2157(6) 0.092(4) Uani 1 1 d . . .
H33A H 0.2097 -0.1332 0.2507 0.111 Uiso 1 1 calc R . .
H33B H 0.2402 -0.1524 0.1828 0.111 Uiso 1 1 calc R . .
C411 C 0.3739(6) -0.0648(4) 0.3724(3) 0.081(3) Uani 1 1 d G . .
C412 C 0.3978(8) -0.1298(4) 0.3896(4) 0.103(4) Uani 1 1 d G . .
H412 H 0.4055 -0.1618 0.3586 0.124 Uiso 1 1 calc R . .
C413 C 0.4100(9) -0.1468(5) 0.4532(5) 0.158(8) Uani 1 1 d G . .
H413 H 0.4260 -0.1902 0.4647 0.189 Uiso 1 1 calc R . .
C414 C 0.3985(9) -0.0989(6) 0.4996(3) 0.137(7) Uani 1 1 d G . .
H414 H 0.4067 -0.1103 0.5422 0.165 Uiso 1 1 calc R . .
C415 C 0.3747(8) -0.0339(5) 0.4824(4) 0.121(5) Uani 1 1 d G . .
H415 H 0.3670 -0.0019 0.5135 0.145 Uiso 1 1 calc R . .
C416 C 0.3624(7) -0.0169(4) 0.4188(4) 0.098(4) Uani 1 1 d G . .
H416 H 0.3465 0.0265 0.4073 0.117 Uiso 1 1 calc R . .
C421 C 0.4986(4) -0.0186(4) 0.2803(4) 0.073(3) Uani 1 1 d G . .
C422 C 0.5403(6) -0.0277(4) 0.2226(3) 0.088(3) Uani 1 1 d G . .
H422 H 0.5045 -0.0456 0.1885 0.105 Uiso 1 1 calc R . .
C423 C 0.6354(6) -0.0100(5) 0.2160(4) 0.114(5) Uani 1 1 d G . .
H423 H 0.6632 -0.0161 0.1774 0.137 Uiso 1 1 calc R . .
C424 C 0.6888(4) 0.0169(5) 0.2671(5) 0.106(4) Uani 1 1 d G . .
H424 H 0.7524 0.0287 0.2626 0.127 Uiso 1 1 calc R . .
C425 C 0.6471(5) 0.0260(5) 0.3247(4) 0.112(5) Uani 1 1 d G . .
H425 H 0.6829 0.0439 0.3589 0.134 Uiso 1 1 calc R . .
C426 C 0.5520(5) 0.0082(4) 0.3313(3) 0.081(3) Uani 1 1 d G . .
H426 H 0.5241 0.0143 0.3699 0.098 Uiso 1 1 calc R . .
C431 C 0.3527(8) -0.1146(6) 0.2385(6) 0.081(3) Uani 1 1 d . . .
H43A H 0.3927 -0.1126 0.2025 0.097 Uiso 1 1 calc R . .
H43B H 0.3704 -0.1539 0.2632 0.097 Uiso 1 1 calc R . .
P5 P 0.4069(4) 0.3289(3) 0.4428(2) 0.1222(15) Uani 1 1 d . . .
F51 F 0.4775(11) 0.3440(9) 0.3893(6) 0.215(6) Uani 1 1 d . . .
F52 F 0.382(3) 0.2610(14) 0.4122(14) 0.376(19) Uani 1 1 d D . .
F53 F 0.4932(13) 0.3028(11) 0.4793(9) 0.263(9) Uani 1 1 d . . .
F54 F 0.3544(18) 0.3236(15) 0.5008(9) 0.313(12) Uani 1 1 d . . .
F55 F 0.422(2) 0.3969(11) 0.467(2) 0.47(3) Uani 1 1 d . . .
F56 F 0.3184(15) 0.355(3) 0.4065(10) 0.49(3) Uani 1 1 d D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N1 2.289(8) . ?
Ru P2 2.342(3) . ?
Ru P3 2.349(3) . ?
Ru P4 2.391(3) . ?
Ru P1 2.399(3) . ?
Ru S1 2.439(4) . ?
P1 C131 1.805(12) . ?
P1 C111 1.828(6) . ?
P1 C121 1.837(10) . ?
P2 C211 1.814(12) . ?
P2 C221 1.843(6) . ?
P2 C231 1.878(12) . ?
P3 C331 1.809(12) . ?
P3 C311 1.847(12) . ?
P3 C321 1.854(6) . ?
P4 C421 1.842(6) . ?
P4 C411 1.854(7) . ?
P4 C431 1.875(12) . ?
S1 C1 1.707(7) . ?
N1 C1 1.3900 . ?
N1 C4 1.3900 . ?
C1 N2 1.3900 . ?
N2 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H112 0.9300 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 H114 0.9300 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C122 1.332(15) . ?
C121 C126 1.359(16) . ?
C122 C123 1.405(17) . ?
C122 H122 0.9300 . ?
C123 C124 1.44(2) . ?
C123 H123 0.9300 . ?
C124 C125 1.384(19) . ?
C124 H124 0.9300 . ?
C125 C126 1.381(17) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C231 1.489(16) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C211 C212 1.410(16) . ?
C211 C216 1.432(17) . ?
C212 C213 1.436(17) . ?
C212 H212 0.9300 . ?
C213 C214 1.38(2) . ?
C213 H213 0.9300 . ?
C214 C215 1.39(2) . ?
C214 H214 0.9300 . ?
C215 C216 1.355(17) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C222 H222 0.9300 . ?
C223 C224 1.3900 . ?
C223 H223 0.9300 . ?
C224 C225 1.3900 . ?
C224 H224 0.9300 . ?
C225 C226 1.3900 . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C311 C312 1.385(16) . ?
C311 C316 1.395(16) . ?
C312 C313 1.331(16) . ?
C312 H312 0.9300 . ?
C313 C314 1.357(18) . ?
C313 H313 0.9300 . ?
C314 C315 1.43(2) . ?
C314 H314 0.9300 . ?
C315 C316 1.356(18) . ?
C315 H315 0.9300 . ?
C316 H316 0.9300 . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C322 C323 1.3900 . ?
C322 H322 0.9300 . ?
C323 C324 1.3900 . ?
C323 H323 0.9300 . ?
C324 C325 1.3900 . ?
C324 H324 0.9300 . ?
C325 C326 1.3900 . ?
C325 H325 0.9300 . ?
C326 H326 0.9300 . ?
C331 C431 1.534(17) . ?
C331 H33A 0.9700 . ?
C331 H33B 0.9700 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9300 . ?
C413 C414 1.3900 . ?
C413 H413 0.9300 . ?
C414 C415 1.3900 . ?
C414 H414 0.9300 . ?
C415 C416 1.3900 . ?
C415 H415 0.9300 . ?
C416 H416 0.9300 . ?
C421 C422 1.3900 . ?
C421 C426 1.3900 . ?
C422 C423 1.3900 . ?
C422 H422 0.9300 . ?
C423 C424 1.3900 . ?
C423 H423 0.9300 . ?
C424 C425 1.3900 . ?
C424 H424 0.9300 . ?
C425 C426 1.3900 . ?
C425 H425 0.9300 . ?
C426 H426 0.9300 . ?
C431 H43A 0.9700 . ?
C431 H43B 0.9700 . ?
P5 F54 1.465(17) . ?
P5 F55 1.47(3) . ?
P5 F53 1.493(16) . ?
P5 F56 1.52(2) . ?
P5 F52 1.54(2) . ?
P5 F51 1.567(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru P2 162.3(2) . . ?
N1 Ru P3 102.6(2) . . ?
P2 Ru P3 92.06(10) . . ?
N1 Ru P4 89.31(18) . . ?
P2 Ru P4 102.04(11) . . ?
P3 Ru P4 84.30(10) . . ?
N1 Ru P1 83.22(18) . . ?
P2 Ru P1 84.02(10) . . ?
P3 Ru P1 102.57(10) . . ?
P4 Ru P1 170.78(10) . . ?
N1 Ru S1 69.6(2) . . ?
P2 Ru S1 97.92(11) . . ?
P3 Ru S1 165.78(11) . . ?
P4 Ru S1 83.74(11) . . ?
P1 Ru S1 88.58(11) . . ?
C131 P1 C111 106.7(5) . . ?
C131 P1 C121 104.7(5) . . ?
C111 P1 C121 101.4(4) . . ?
C131 P1 Ru 105.5(4) . . ?
C111 P1 Ru 122.2(3) . . ?
C121 P1 Ru 115.0(3) . . ?
C211 P2 C221 100.3(4) . . ?
C211 P2 C231 102.3(5) . . ?
C221 P2 C231 99.3(5) . . ?
C211 P2 Ru 123.4(4) . . ?
C221 P2 Ru 120.3(3) . . ?
C231 P2 Ru 107.5(4) . . ?
C331 P3 C311 101.7(6) . . ?
C331 P3 C321 100.3(5) . . ?
C311 P3 C321 100.8(4) . . ?
C331 P3 Ru 108.0(4) . . ?
C311 P3 Ru 124.0(4) . . ?
C321 P3 Ru 118.4(3) . . ?
C421 P4 C411 100.2(4) . . ?
C421 P4 C431 103.2(5) . . ?
C411 P4 C431 107.3(5) . . ?
C421 P4 Ru 113.9(3) . . ?
C411 P4 Ru 122.5(3) . . ?
C431 P4 Ru 107.9(4) . . ?
C1 S1 Ru 78.7(3) . . ?
C1 N1 C4 120.0 . . ?
C1 N1 Ru 90.5(4) . . ?
C4 N1 Ru 149.4(4) . . ?
N2 C1 N1 120.0 . . ?
N2 C1 S1 118.7(5) . . ?
N1 C1 S1 121.0(5) . . ?
C1 N2 C2 120.0 . . ?
N2 C2 C3 120.0 . . ?
N2 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 N1 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C4 H4 120.0 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 P1 121.9(5) . . ?
C116 C111 P1 117.6(5) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C122 C121 C126 117.6(11) . . ?
C122 C121 P1 122.0(9) . . ?
C126 C121 P1 120.3(9) . . ?
C121 C122 C123 124.6(12) . . ?
C121 C122 H122 117.7 . . ?
C123 C122 H122 117.7 . . ?
C122 C123 C124 115.9(14) . . ?
C122 C123 H123 122.1 . . ?
C124 C123 H123 122.1 . . ?
C125 C124 C123 119.4(14) . . ?
C125 C124 H124 120.3 . . ?
C123 C124 H124 120.3 . . ?
C126 C125 C124 118.9(14) . . ?
C126 C125 H125 120.6 . . ?
C124 C125 H125 120.6 . . ?
C121 C126 C125 123.4(13) . . ?
C121 C126 H126 118.3 . . ?
C125 C126 H126 118.3 . . ?
C231 C131 P1 112.6(8) . . ?
C231 C131 H13A 109.1 . . ?
P1 C131 H13A 109.1 . . ?
C231 C131 H13B 109.1 . . ?
P1 C131 H13B 109.1 . . ?
H13A C131 H13B 107.8 . . ?
C212 C211 C216 118.1(11) . . ?
C212 C211 P2 122.2(10) . . ?
C216 C211 P2 119.7(9) . . ?
C211 C212 C213 119.8(12) . . ?
C211 C212 H212 120.1 . . ?
C213 C212 H212 120.1 . . ?
C214 C213 C212 119.0(12) . . ?
C214 C213 H213 120.5 . . ?
C212 C213 H213 120.5 . . ?
C213 C214 C215 121.4(13) . . ?
C213 C214 H214 119.3 . . ?
C215 C214 H214 119.3 . . ?
C216 C215 C214 120.6(14) . . ?
C216 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
C215 C216 C211 121.2(12) . . ?
C215 C216 H216 119.4 . . ?
C211 C216 H216 119.4 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 P2 121.4(5) . . ?
C226 C221 P2 118.6(5) . . ?
C223 C222 C221 120.0 . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C222 C223 C224 120.0 . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C225 C224 C223 120.0 . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.0 . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C131 C231 P2 108.6(8) . . ?
C131 C231 H23A 110.0 . . ?
P2 C231 H23A 110.0 . . ?
C131 C231 H23B 110.0 . . ?
P2 C231 H23B 110.0 . . ?
H23A C231 H23B 108.3 . . ?
C312 C311 C316 117.9(11) . . ?
C312 C311 P3 121.4(9) . . ?
C316 C311 P3 120.7(10) . . ?
C313 C312 C311 124.2(12) . . ?
C313 C312 H312 117.9 . . ?
C311 C312 H312 117.9 . . ?
C312 C313 C314 119.3(13) . . ?
C312 C313 H313 120.4 . . ?
C314 C313 H313 120.4 . . ?
C313 C314 C315 118.4(12) . . ?
C313 C314 H314 120.8 . . ?
C315 C314 H314 120.8 . . ?
C316 C315 C314 121.8(14) . . ?
C316 C315 H315 119.1 . . ?
C314 C315 H315 119.1 . . ?
C315 C316 C311 118.5(13) . . ?
C315 C316 H316 120.8 . . ?
C311 C316 H316 120.8 . . ?
C322 C321 C326 120.0 . . ?
C322 C321 P3 120.3(5) . . ?
C326 C321 P3 119.7(5) . . ?
C323 C322 C321 120.0 . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C322 C323 C324 120.0 . . ?
C322 C323 H323 120.0 . . ?
C324 C323 H323 120.0 . . ?
C325 C324 C323 120.0 . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C326 C325 C324 120.0 . . ?
C326 C325 H325 120.0 . . ?
C324 C325 H325 120.0 . . ?
C325 C326 C321 120.0 . . ?
C325 C326 H326 120.0 . . ?
C321 C326 H326 120.0 . . ?
C431 C331 P3 114.1(8) . . ?
C431 C331 H33A 108.7 . . ?
P3 C331 H33A 108.7 . . ?
C431 C331 H33B 108.7 . . ?
P3 C331 H33B 108.7 . . ?
H33A C331 H33B 107.6 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 P4 121.0(5) . . ?
C416 C411 P4 118.6(5) . . ?
C413 C412 C411 120.0 . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C412 C413 C414 120.0 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
C422 C421 C426 120.0 . . ?
C422 C421 P4 120.3(4) . . ?
C426 C421 P4 119.6(4) . . ?
C423 C422 C421 120.0 . . ?
C423 C422 H422 120.0 . . ?
C421 C422 H422 120.0 . . ?
C424 C423 C422 120.0 . . ?
C424 C423 H423 120.0 . . ?
C422 C423 H423 120.0 . . ?
C423 C424 C425 120.0 . . ?
C423 C424 H424 120.0 . . ?
C425 C424 H424 120.0 . . ?
C426 C425 C424 120.0 . . ?
C426 C425 H425 120.0 . . ?
C424 C425 H425 120.0 . . ?
C425 C426 C421 120.0 . . ?
C425 C426 H426 120.0 . . ?
C421 C426 H426 120.0 . . ?
C331 C431 P4 108.9(8) . . ?
C331 C431 H43A 109.9 . . ?
P4 C431 H43A 109.9 . . ?
C331 C431 H43B 109.9 . . ?
P4 C431 H43B 109.9 . . ?
H43A C431 H43B 108.3 . . ?
F54 P5 F55 80.8(18) . . ?
F54 P5 F53 88.1(13) . . ?
F55 P5 F53 92.8(18) . . ?
F54 P5 F56 91.1(15) . . ?
F55 P5 F56 87(2) . . ?
F53 P5 F56 179.2(13) . . ?
F54 P5 F52 100.0(15) . . ?
F55 P5 F52 173(2) . . ?
F53 P5 F52 93.8(19) . . ?
F56 P5 F52 86.5(14) . . ?
F54 P5 F51 168.1(12) . . ?
F55 P5 F51 89.6(17) . . ?
F53 P5 F51 85.4(10) . . ?
F56 P5 F51 95.4(12) . . ?
F52 P5 F51 90.4(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.360
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.146
