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

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

data_xxpca21_b
_database_code_depnum_ccdc_archive 'CCDC 1826840'
_audit_update_record             
;
2018-05-27 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14.50 H21 Cl3 N4 O3 Ru S2'
_chemical_formula_weight         570.89

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.1644(11)
_cell_length_b                   13.5861(7)
_cell_length_c                   15.4411(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4230.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.2365
_cell_measurement_theta_max      26.3465

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.342
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1464 (selected reflections only, before parameter refinement)
 R(int) =  0.0765 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36971
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_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         1.499
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7444
_reflns_number_gt                6429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+68.6645P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7444
_refine_ls_number_parameters     490
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.095
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.03807(6) -0.01978(9) 0.41444(8) 0.0099(3) Uani 1 1 d . . . . .
Cl1 Cl 1.0039(2) -0.1869(3) 0.3815(3) 0.0171(10) Uani 1 1 d . . . . .
Cl2 Cl 1.0098(2) 0.0247(3) 0.2661(3) 0.0153(10) Uani 1 1 d . . . . .
N1 N 0.9357(7) 0.0024(11) 0.4479(9) 0.008(3) Uani 1 1 d . U . . .
N2 N 0.9229(7) 0.0466(10) 0.5289(11) 0.012(3) Uani 1 1 d . U . . .
N3 N 0.8801(8) -0.0631(11) 0.3286(10) 0.015(3) Uani 1 1 d . U . . .
H3N H 0.9164 -0.0603 0.2971 0.018 Uiso 1 1 calc R U . . .
N4 N 0.8872(8) 0.1363(11) 0.6951(12) 0.019(4) Uani 1 1 d . U . . .
H4A H 0.8974 0.1083 0.7447 0.023 Uiso 1 1 calc R U . . .
H4B H 0.9112 0.1857 0.6756 0.023 Uiso 1 1 calc R U . . .
S1 S 0.8092(2) -0.0043(4) 0.4674(3) 0.0143(9) Uani 1 1 d . . . . .
S2 S 0.8271(2) 0.0986(3) 0.6418(3) 0.0143(9) Uani 1 1 d . . . . .
O1 O 0.7711(6) -0.1074(10) 0.3299(9) 0.017(3) Uani 1 1 d . . . . .
O2 O 0.7883(6) 0.1824(9) 0.6126(9) 0.019(3) Uani 1 1 d . . . . .
O3 O 0.7958(7) 0.0197(8) 0.6842(11) 0.017(3) Uani 1 1 d . U . . .
C1 C 1.1085(9) -0.0780(14) 0.5130(13) 0.016(4) Uani 1 1 d . U . . .
C2 C 1.0722(9) 0.0019(16) 0.5455(13) 0.019(4) Uani 1 1 d . . . . .
H2 H 1.0405 -0.0099 0.5942 0.023 Uiso 1 1 calc R U . . .
C3 C 1.0707(9) 0.0950(12) 0.5023(12) 0.012(4) Uani 1 1 d . U . . .
H3 H 1.0379 0.1456 0.5218 0.014 Uiso 1 1 calc R U . . .
C4 C 1.1045(8) 0.1095(12) 0.4227(13) 0.012(3) Uani 1 1 d . U . . .
C5 C 1.1384(9) 0.0244(13) 0.3905(14) 0.017(4) Uani 1 1 d . U . . .
H5 H 1.1540 0.0257 0.3290 0.020 Uiso 1 1 calc R U . . .
C6 C 1.1401(8) -0.0641(13) 0.4332(12) 0.014(4) Uani 1 1 d . U . . .
H6 H 1.1568 -0.1233 0.4014 0.016 Uiso 1 1 calc R U . . .
C7 C 1.1120(10) -0.1726(15) 0.5572(16) 0.028(5) Uani 1 1 d . . . . .
H7A H 1.1572 -0.1833 0.5786 0.042 Uiso 1 1 calc R U . . .
H7B H 1.1002 -0.2253 0.5167 0.042 Uiso 1 1 calc R U . . .
H7C H 1.0810 -0.1730 0.6061 0.042 Uiso 1 1 calc R U . . .
C8 C 1.1056(9) 0.2040(13) 0.3750(14) 0.018(4) Uani 1 1 d . U . . .
H8 H 1.1167 0.1897 0.3132 0.022 Uiso 1 1 calc R U . . .
C9 C 1.0383(10) 0.2604(13) 0.3769(16) 0.025(5) Uani 1 1 d . . . . .
H9A H 1.0019 0.2141 0.3667 0.037 Uiso 1 1 calc R U . . .
H9B H 1.0382 0.3110 0.3316 0.037 Uiso 1 1 calc R U . . .
H9C H 1.0325 0.2917 0.4336 0.037 Uiso 1 1 calc R U . . .
C10 C 1.1605(10) 0.2688(14) 0.4125(17) 0.027(4) Uani 1 1 d . . . . .
H10A H 1.1506 0.2836 0.4732 0.040 Uiso 1 1 calc R U . . .
H10B H 1.1631 0.3303 0.3795 0.040 Uiso 1 1 calc R U . . .
H10C H 1.2030 0.2340 0.4088 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8611(8) 0.0481(12) 0.5438(12) 0.009(3) Uani 1 1 d . U . . .
C12 C 0.8825(9) -0.0298(12) 0.4083(16) 0.016(4) Uani 1 1 d . U . . .
C13 C 0.8230(9) -0.1027(14) 0.2909(15) 0.020(4) Uani 1 1 d . . . . .
C14 C 0.8322(9) -0.1331(14) 0.1978(13) 0.017(4) Uani 1 1 d . U . . .
H14A H 0.7967 -0.1785 0.1811 0.025 Uiso 1 1 calc R U . . .
H14B H 0.8752 -0.1659 0.1911 0.025 Uiso 1 1 calc R U . . .
H14C H 0.8308 -0.0747 0.1606 0.025 Uiso 1 1 calc R U . . .
Ru2 Ru 0.45617(6) 0.53394(9) 0.59359(8) 0.0095(3) Uani 1 1 d . . . . .
Cl3 Cl 0.4864(2) 0.4856(3) 0.7401(3) 0.0155(10) Uani 1 1 d . . . . .
Cl4 Cl 0.4903(2) 0.6999(3) 0.6295(3) 0.0153(9) Uani 1 1 d . . . . .
N5 N 0.5574(7) 0.5098(11) 0.5594(11) 0.017(3) Uani 1 1 d . . . . .
N6 N 0.5710(7) 0.4593(10) 0.4838(10) 0.008(3) Uani 1 1 d . U . . .
N7 N 0.6156(8) 0.5820(10) 0.6773(10) 0.012(3) Uani 1 1 d . U . . .
H7 H 0.5777 0.5977 0.7019 0.014 Uiso 1 1 calc R U . . .
N8 N 0.6076(8) 0.3496(12) 0.3188(11) 0.017(3) Uani 1 1 d . U . . .
H8A H 0.6019 0.3739 0.2665 0.021 Uiso 1 1 calc R U . . .
H8B H 0.5806 0.3039 0.3384 0.021 Uiso 1 1 calc R U . . .
S3 S 0.6857(2) 0.5028(4) 0.5450(3) 0.0145(9) Uani 1 1 d . . . . .
S4 S 0.6670(2) 0.3883(3) 0.3779(3) 0.0119(9) Uani 1 1 d . . . . .
O4 O 0.7248(7) 0.6008(9) 0.6803(10) 0.019(3) Uani 1 1 d . U . . .
O5 O 0.7029(6) 0.3056(9) 0.4106(11) 0.024(3) Uani 1 1 d . . . . .
O6 O 0.7031(7) 0.4617(10) 0.3312(10) 0.022(3) Uani 1 1 d . U . . .
C21 C 0.3840(9) 0.5921(13) 0.5000(14) 0.017(4) Uani 1 1 d . U . . .
C22 C 0.3528(8) 0.5777(12) 0.5838(13) 0.012(4) Uani 1 1 d . U . . .
H22 H 0.3365 0.6359 0.6172 0.015 Uiso 1 1 calc R U . . .
C23 C 0.3551(8) 0.4859(13) 0.6231(13) 0.014(4) Uani 1 1 d . U . . .
H23 H 0.3410 0.4790 0.6848 0.017 Uiso 1 1 calc R U . . .
C24 C 0.3901(8) 0.4056(13) 0.5813(13) 0.016(4) Uani 1 1 d . U . . .
C25 C 0.4222(9) 0.4219(13) 0.5024(13) 0.017(4) Uani 1 1 d . U . . .
H25 H 0.4545 0.3719 0.4806 0.020 Uiso 1 1 calc R U . . .
C26 C 0.4197(9) 0.5162(13) 0.4618(13) 0.012(4) Uani 1 1 d . U . . .
H26 H 0.4496 0.5307 0.4118 0.015 Uiso 1 1 calc R U . . .
C27 C 0.3810(10) 0.6932(13) 0.4573(14) 0.020(4) Uani 1 1 d . U . . .
H27A H 0.4016 0.6899 0.3999 0.029 Uiso 1 1 calc R U . . .
H27B H 0.4050 0.7410 0.4932 0.029 Uiso 1 1 calc R U . . .
H27C H 0.3346 0.7137 0.4515 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3919(9) 0.3049(13) 0.6262(13) 0.015(4) Uani 1 1 d . U . . .
H28 H 0.3806 0.3146 0.6886 0.017 Uiso 1 1 calc R U . . .
C29 C 0.4573(10) 0.2556(13) 0.6213(13) 0.021(4) Uani 1 1 d . . . . .
H29A H 0.4699 0.2470 0.5605 0.031 Uiso 1 1 calc R U . . .
H29B H 0.4547 0.1911 0.6495 0.031 Uiso 1 1 calc R U . . .
H29C H 0.4907 0.2961 0.6507 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3364(10) 0.2437(13) 0.5841(17) 0.025(4) Uani 1 1 d . U . . .
H30A H 0.3498 0.2246 0.5254 0.037 Uiso 1 1 calc R U . . .
H30B H 0.2957 0.2830 0.5812 0.037 Uiso 1 1 calc R U . . .
H30C H 0.3283 0.1845 0.6187 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6337(9) 0.4522(13) 0.4703(13) 0.013(4) Uani 1 1 d . U . . .
C32 C 0.6139(10) 0.5320(14) 0.5982(18) 0.023(4) Uani 1 1 d . U . . .
C33 C 0.6716(8) 0.6073(12) 0.7176(12) 0.009(3) Uani 1 1 d . U . . .
C34 C 0.6644(10) 0.6425(14) 0.8074(13) 0.018(4) Uani 1 1 d . U . . .
H34A H 0.6664 0.5864 0.8472 0.027 Uiso 1 1 calc R U . . .
H34B H 0.6216 0.6759 0.8139 0.027 Uiso 1 1 calc R U . . .
H34C H 0.7003 0.6886 0.8209 0.027 Uiso 1 1 calc R U . . .
C101 C 0.6929(14) 0.271(2) 0.755(4) 0.116(14) Uiso 1 1 d D . . . .
H10D H 0.7186 0.2954 0.8048 0.139 Uiso 1 1 calc R U . . .
H10E H 0.7228 0.2696 0.7037 0.139 Uiso 1 1 calc R U . . .
Cl5 Cl 0.6275(5) 0.3501(8) 0.7342(8) 0.098(3) Uiso 1 1 d D . . . .
Cl6 Cl 0.6644(7) 0.1513(12) 0.7760(10) 0.137(5) Uiso 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
Ru1 C5 2.143(18) . ?
Ru1 N1 2.149(14) . ?
Ru1 C2 2.16(2) . ?
Ru1 C6 2.164(17) . ?
Ru1 C3 2.169(17) . ?
Ru1 C4 2.213(16) . ?
Ru1 C1 2.227(19) . ?
Ru1 Cl1 2.426(4) . ?
Ru1 Cl2 2.437(5) . ?
N1 C12 1.31(2) . ?
N1 N2 1.41(2) . ?
N2 C11 1.27(2) . ?
N3 C12 1.31(3) . ?
N3 C13 1.40(2) . ?
N3 H3N 0.8800 . ?
N4 S2 1.552(18) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
S1 C11 1.730(18) . ?
S1 C12 1.77(2) . ?
S2 O3 1.406(13) . ?
S2 O2 1.453(13) . ?
S2 C11 1.798(18) . ?
O1 C13 1.21(2) . ?
C1 C6 1.40(3) . ?
C1 C2 1.40(3) . ?
C1 C7 1.46(3) . ?
C2 C3 1.43(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.42(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.43(2) . ?
C4 C8 1.48(3) . ?
C5 C6 1.37(3) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.53(3) . ?
C8 C9 1.56(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C14 1.51(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Ru2 N5 2.134(15) . ?
Ru2 C22 2.173(17) . ?
Ru2 C26 2.178(19) . ?
Ru2 C25 2.184(19) . ?
Ru2 C23 2.187(17) . ?
Ru2 C21 2.198(19) . ?
Ru2 C24 2.203(17) . ?
Ru2 Cl4 2.422(4) . ?
Ru2 Cl3 2.434(5) . ?
N5 C32 1.32(3) . ?
N5 N6 1.38(2) . ?
N6 C31 1.28(2) . ?
N7 C33 1.33(2) . ?
N7 C32 1.40(3) . ?
N7 H7 0.8800 . ?
N8 S4 1.594(16) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
S3 C31 1.704(19) . ?
S3 C32 1.71(2) . ?
S4 O6 1.429(14) . ?
S4 O5 1.429(14) . ?
S4 C31 1.80(2) . ?
O4 C33 1.22(2) . ?
C21 C26 1.39(3) . ?
C21 C22 1.45(3) . ?
C21 C27 1.52(2) . ?
C22 C23 1.39(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.45(2) . ?
C23 H23 1.0000 . ?
C24 C25 1.40(3) . ?
C24 C28 1.53(3) . ?
C25 C26 1.43(3) . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.48(3) . ?
C28 C30 1.54(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 C34 1.47(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C101 Cl5 1.73(2) . ?
C101 Cl6 1.76(2) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Ru1 N1 155.4(6) . . ?
C5 Ru1 C2 79.7(7) . . ?
N1 Ru1 C2 93.6(6) . . ?
C5 Ru1 C6 37.1(7) . . ?
N1 Ru1 C6 157.0(6) . . ?
C2 Ru1 C6 67.0(7) . . ?
C5 Ru1 C3 67.7(7) . . ?
N1 Ru1 C3 92.3(6) . . ?
C2 Ru1 C3 38.6(7) . . ?
C6 Ru1 C3 80.1(7) . . ?
C5 Ru1 C4 38.4(6) . . ?
N1 Ru1 C4 117.2(6) . . ?
C2 Ru1 C4 69.1(8) . . ?
C6 Ru1 C4 68.7(6) . . ?
C3 Ru1 C4 37.8(7) . . ?
C5 Ru1 C1 67.4(7) . . ?
N1 Ru1 C1 119.9(6) . . ?
C2 Ru1 C1 37.2(7) . . ?
C6 Ru1 C1 37.2(7) . . ?
C3 Ru1 C1 68.5(7) . . ?
C4 Ru1 C1 81.7(7) . . ?
C5 Ru1 Cl1 119.6(5) . . ?
N1 Ru1 Cl1 84.8(4) . . ?
C2 Ru1 Cl1 114.5(6) . . ?
C6 Ru1 Cl1 92.2(5) . . ?
C3 Ru1 Cl1 152.8(5) . . ?
C4 Ru1 Cl1 157.9(5) . . ?
C1 Ru1 Cl1 89.6(5) . . ?
C5 Ru1 Cl2 89.4(6) . . ?
N1 Ru1 Cl2 88.1(4) . . ?
C2 Ru1 Cl2 157.3(6) . . ?
C6 Ru1 Cl2 114.7(5) . . ?
C3 Ru1 Cl2 118.7(5) . . ?
C4 Ru1 Cl2 89.9(5) . . ?
C1 Ru1 Cl2 151.6(5) . . ?
Cl1 Ru1 Cl2 88.19(17) . . ?
C12 N1 N2 113.9(15) . . ?
C12 N1 Ru1 128.9(13) . . ?
N2 N1 Ru1 116.7(10) . . ?
C11 N2 N1 110.4(15) . . ?
C12 N3 C13 123.7(17) . . ?
C12 N3 H3N 118.2 . . ?
C13 N3 H3N 118.2 . . ?
S2 N4 H4A 120.0 . . ?
S2 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C11 S1 C12 85.8(9) . . ?
O3 S2 O2 120.0(8) . . ?
O3 S2 N4 110.9(9) . . ?
O2 S2 N4 109.0(8) . . ?
O3 S2 C11 105.8(9) . . ?
O2 S2 C11 104.1(8) . . ?
N4 S2 C11 105.9(9) . . ?
C6 C1 C2 116.6(18) . . ?
C6 C1 C7 120.6(18) . . ?
C2 C1 C7 122.8(19) . . ?
C6 C1 Ru1 69.0(11) . . ?
C2 C1 Ru1 68.7(11) . . ?
C7 C1 Ru1 131.6(14) . . ?
C1 C2 C3 122.0(18) . . ?
C1 C2 Ru1 74.1(12) . . ?
C3 C2 Ru1 71.1(11) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
Ru1 C2 H2 118.6 . . ?
C4 C3 C2 121.1(16) . . ?
C4 C3 Ru1 72.8(10) . . ?
C2 C3 Ru1 70.3(10) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
Ru1 C3 H3 118.8 . . ?
C3 C4 C5 114.7(16) . . ?
C3 C4 C8 123.9(16) . . ?
C5 C4 C8 121.4(17) . . ?
C3 C4 Ru1 69.4(9) . . ?
C5 C4 Ru1 68.2(9) . . ?
C8 C4 Ru1 131.9(13) . . ?
C6 C5 C4 123.5(19) . . ?
C6 C5 Ru1 72.3(11) . . ?
C4 C5 Ru1 73.5(10) . . ?
C6 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
Ru1 C5 H5 117.7 . . ?
C5 C6 C1 121.9(17) . . ?
C5 C6 Ru1 70.6(10) . . ?
C1 C6 Ru1 73.8(10) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
Ru1 C6 H6 118.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C10 108.8(16) . . ?
C4 C8 C9 113.9(15) . . ?
C10 C8 C9 109.9(16) . . ?
C4 C8 H8 108.1 . . ?
C10 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 S1 117.6(14) . . ?
N2 C11 S2 122.4(14) . . ?
S1 C11 S2 120.0(10) . . ?
N1 C12 N3 125.7(18) . . ?
N1 C12 S1 112.2(16) . . ?
N3 C12 S1 121.3(14) . . ?
O1 C13 N3 122(2) . . ?
O1 C13 C14 124.5(18) . . ?
N3 C13 C14 113.7(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 Ru2 C22 160.5(7) . . ?
N5 Ru2 C26 94.3(7) . . ?
C22 Ru2 C26 69.0(7) . . ?
N5 Ru2 C25 92.0(7) . . ?
C22 Ru2 C25 81.1(7) . . ?
C26 Ru2 C25 38.2(7) . . ?
N5 Ru2 C23 153.8(6) . . ?
C22 Ru2 C23 37.1(7) . . ?
C26 Ru2 C23 81.2(7) . . ?
C25 Ru2 C23 68.5(7) . . ?
N5 Ru2 C21 121.8(7) . . ?
C22 Ru2 C21 38.8(7) . . ?
C26 Ru2 C21 37.0(7) . . ?
C25 Ru2 C21 67.6(7) . . ?
C23 Ru2 C21 68.1(7) . . ?
N5 Ru2 C24 115.9(6) . . ?
C22 Ru2 C24 68.3(6) . . ?
C26 Ru2 C24 68.1(7) . . ?
C25 Ru2 C24 37.2(7) . . ?
C23 Ru2 C24 38.6(7) . . ?
C21 Ru2 C24 80.1(7) . . ?
N5 Ru2 Cl4 85.8(4) . . ?
C22 Ru2 Cl4 91.9(5) . . ?
C26 Ru2 Cl4 114.4(5) . . ?
C25 Ru2 Cl4 152.3(5) . . ?
C23 Ru2 Cl4 119.7(5) . . ?
C21 Ru2 Cl4 90.2(5) . . ?
C24 Ru2 Cl4 158.2(5) . . ?
N5 Ru2 Cl3 87.0(5) . . ?
C22 Ru2 Cl3 112.3(5) . . ?
C26 Ru2 Cl3 157.5(5) . . ?
C25 Ru2 Cl3 119.3(5) . . ?
C23 Ru2 Cl3 87.7(6) . . ?
C21 Ru2 Cl3 150.9(5) . . ?
C24 Ru2 Cl3 91.0(5) . . ?
Cl4 Ru2 Cl3 88.12(16) . . ?
C32 N5 N6 109.0(17) . . ?
C32 N5 Ru2 132.7(16) . . ?
N6 N5 Ru2 118.3(11) . . ?
C31 N6 N5 111.7(15) . . ?
C33 N7 C32 123.6(16) . . ?
C33 N7 H7 118.2 . . ?
C32 N7 H7 118.2 . . ?
S4 N8 H8A 120.0 . . ?
S4 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C31 S3 C32 84.2(11) . . ?
O6 S4 O5 117.9(8) . . ?
O6 S4 N8 108.9(9) . . ?
O5 S4 N8 108.8(9) . . ?
O6 S4 C31 104.7(9) . . ?
O5 S4 C31 106.7(9) . . ?
N8 S4 C31 109.4(8) . . ?
C26 C21 C22 120.2(17) . . ?
C26 C21 C27 120.3(18) . . ?
C22 C21 C27 119.3(17) . . ?
C26 C21 Ru2 70.7(11) . . ?
C22 C21 Ru2 69.7(11) . . ?
C27 C21 Ru2 129.3(13) . . ?
C23 C22 C21 119.7(16) . . ?
C23 C22 Ru2 72.0(10) . . ?
C21 C22 Ru2 71.5(10) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
Ru2 C22 H22 119.8 . . ?
C22 C23 C24 119.9(18) . . ?
C22 C23 Ru2 70.9(10) . . ?
C24 C23 Ru2 71.3(10) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
Ru2 C23 H23 119.4 . . ?
C25 C24 C23 119.5(17) . . ?
C25 C24 C28 121.6(16) . . ?
C23 C24 C28 118.8(17) . . ?
C25 C24 Ru2 70.7(10) . . ?
C23 C24 Ru2 70.1(10) . . ?
C28 C24 Ru2 130.8(13) . . ?
C24 C25 C26 120.6(17) . . ?
C24 C25 Ru2 72.2(11) . . ?
C26 C25 Ru2 70.7(10) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
Ru2 C25 H25 119.1 . . ?
C21 C26 C25 119.9(18) . . ?
C21 C26 Ru2 72.3(12) . . ?
C25 C26 Ru2 71.1(11) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
Ru2 C26 H26 119.6 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 113.7(15) . . ?
C29 C28 C30 112.5(15) . . ?
C24 C28 C30 105.9(16) . . ?
C29 C28 H28 108.2 . . ?
C24 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 S3 117.8(15) . . ?
N6 C31 S4 122.1(14) . . ?
S3 C31 S4 120.1(10) . . ?
N5 C32 N7 121.9(19) . . ?
N5 C32 S3 117.3(19) . . ?
N7 C32 S3 120.8(15) . . ?
O4 C33 N7 120.2(18) . . ?
O4 C33 C34 123.8(17) . . ?
N7 C33 C34 116.0(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl5 C101 Cl6 111.1(17) . . ?
Cl5 C101 H10D 109.4 . . ?
Cl6 C101 H10D 109.4 . . ?
Cl5 C101 H10E 109.4 . . ?
Cl6 C101 H10E 109.4 . . ?
H10D C101 H10E 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N Cl2 0.88 2.26 3.033(16) 146.4 .
N4 H4A Cl2 0.88 2.62 3.209(16) 125.0 2_755
N4 H4B Cl4 0.88 2.34 3.209(16) 170.3 3_565
N7 H7 Cl3 0.88 2.46 3.074(15) 127.2 .
N7 H7 Cl4 0.88 2.51 3.082(15) 123.6 .
N8 H8A Cl3 0.88 2.64 3.176(17) 120.1 2_664
N8 H8A Cl4 0.88 2.99 3.591(17) 127.2 2_664
N8 H8B Cl1 0.88 2.32 3.194(17) 175.5 3_455
C101 H10D S4 0.99 2.86 3.76(5) 151.4 4_655
C101 H10D O5 0.99 2.28 3.23(6) 161.0 4_655
C101 H10E O2 0.99 2.26 3.15(6) 149.0 .

_refine_diff_density_max         3.103
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.220

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1826842'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H32 N7 O4 P Ru S2'
_chemical_formula_weight         630.68

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'
O O 0.0106 0.0060 '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'

_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                   9.8648(8)
_cell_length_b                   10.3944(9)
_cell_length_c                   13.2061(11)
_cell_angle_alpha                80.535(2)
_cell_angle_beta                 74.738(2)
_cell_angle_gamma                85.724(2)
_cell_volume                     1287.90(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.366
_cell_measurement_theta_max      29.809

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.874
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.0946 (selected reflections only, before parameter refinement)
 R(int) =  0.0567 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19321
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0441
_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       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6184
_reflns_number_gt                5503
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_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)+(0.0456P)²+1.5642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6184
_refine_ls_number_parameters     329
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.67937(2) 0.42649(2) 0.22226(2) 0.00855(7) Uani 1 1 d . . . . .
S1 S 0.77926(7) 0.83082(7) 0.26061(6) 0.01357(14) Uani 1 1 d . . . . .
S2 S 0.52233(7) 0.64431(6) 0.34620(5) 0.01204(14) Uani 1 1 d . . . . .
P1 P 0.82515(7) 0.33723(7) 0.32958(6) 0.01053(14) Uani 1 1 d . . . . .
O1 O 0.9534(2) 1.0089(2) 0.18293(19) 0.0215(5) Uani 1 1 d . . . . .
O2 O 0.4378(2) 0.7052(2) 0.27649(17) 0.0185(4) Uani 1 1 d . . . . .
O3 O 0.4896(2) 0.6870(2) 0.44918(16) 0.0174(4) Uani 1 1 d . . . . .
N1 N 0.7701(2) 0.5995(2) 0.22362(17) 0.0104(4) Uani 1 1 d . . . . .
N2 N 0.9018(2) 0.6365(2) 0.16453(18) 0.0117(4) Uani 1 1 d . . . . .
N4 N 0.5329(2) 0.4922(2) 0.35277(19) 0.0130(5) Uani 1 1 d D . . . .
H4 H 0.533(4) 0.454(3) 0.4147(17) 0.016 Uiso 1 1 d D U . . .
N3 N 1.0445(2) 0.8164(2) 0.12289(19) 0.0143(5) Uani 1 1 d . . . . .
N5 N 0.9156(3) 0.1340(2) 0.4583(2) 0.0168(5) Uani 1 1 d . . . . .
N6 N 1.1006(2) 0.2680(2) 0.32960(19) 0.0141(5) Uani 1 1 d . . . . .
N7 N 0.9541(3) 0.3553(2) 0.48780(19) 0.0157(5) Uani 1 1 d . . . . .
C1 C 0.6848(3) 0.4898(3) 0.0510(2) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.7838(3) 0.3832(3) 0.0604(2) 0.0164(6) Uani 1 1 d . . . . .
H2 H 0.8866 0.3979 0.0306 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7392(3) 0.2656(3) 0.1280(2) 0.0159(6) Uani 1 1 d . . . . .
H3 H 0.8120 0.1993 0.1449 0.019 Uiso 1 1 calc R U . . .
C4 C 0.5960(3) 0.2491(3) 0.1873(2) 0.0132(5) Uani 1 1 d . . . . .
C5 C 0.5013(3) 0.3565(3) 0.1779(2) 0.0134(5) Uani 1 1 d . . . . .
H5 H 0.4067 0.3547 0.2295 0.016 Uiso 1 1 calc R U . . .
C6 C 0.5439(3) 0.4749(3) 0.1086(2) 0.0138(5) Uani 1 1 d . . . . .
H6 H 0.4791 0.5536 0.1138 0.017 Uiso 1 1 calc R U . . .
C7 C 0.7336(3) 0.6163(3) -0.0167(2) 0.0199(6) Uani 1 1 d . . . . .
H7A H 0.7370 0.6113 -0.0908 0.030 Uiso 1 1 calc R U . . .
H7B H 0.8276 0.6332 -0.0111 0.030 Uiso 1 1 calc R U . . .
H7C H 0.6681 0.6872 0.0075 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5478(3) 0.1203(3) 0.2546(3) 0.0183(6) Uani 1 1 d . . . . .
H8 H 0.6330 0.0680 0.2667 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4483(3) 0.1335(3) 0.3628(3) 0.0239(7) Uani 1 1 d . . . . .
H9A H 0.4908 0.1875 0.3996 0.036 Uiso 1 1 calc R U . . .
H9B H 0.4313 0.0468 0.4051 0.036 Uiso 1 1 calc R U . . .
H9C H 0.3590 0.1745 0.3530 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4781(4) 0.0465(3) 0.1912(3) 0.0341(9) Uani 1 1 d . . . . .
H10A H 0.3922 0.0943 0.1807 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4544 -0.0409 0.2304 0.051 Uiso 1 1 calc R U . . .
H10C H 0.5431 0.0389 0.1220 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6965(3) 0.6868(3) 0.2775(2) 0.0121(5) Uani 1 1 d . . . . .
C12 C 0.9239(3) 0.7585(3) 0.1740(2) 0.0119(5) Uani 1 1 d . . . . .
C13 C 1.0496(3) 0.9441(3) 0.1298(2) 0.0163(6) Uani 1 1 d . . . . .
C14 C 1.1834(3) 1.0078(3) 0.0647(3) 0.0247(7) Uani 1 1 d . . . . .
H14A H 1.1827 1.0232 -0.0104 0.037 Uiso 1 1 calc R U . . .
H14B H 1.2641 0.9506 0.0740 0.037 Uiso 1 1 calc R U . . .
H14C H 1.1904 1.0913 0.0881 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8485(3) 0.4233(3) 0.4360(2) 0.0156(6) Uani 1 1 d . . . . .
H15A H 0.8783 0.5134 0.4052 0.019 Uiso 1 1 calc R U . . .
H15B H 0.7576 0.4289 0.4896 0.019 Uiso 1 1 calc R U . . .
C16 C 1.0119(3) 0.3240(3) 0.2581(2) 0.0135(5) Uani 1 1 d . . . . .
H16A H 1.0218 0.2683 0.2024 0.016 Uiso 1 1 calc R U . . .
H16B H 1.0450 0.4117 0.2228 0.016 Uiso 1 1 calc R U . . .
C17 C 0.8034(3) 0.1705(3) 0.4034(2) 0.0155(6) Uani 1 1 d . . . . .
H17A H 0.7109 0.1651 0.4560 0.019 Uiso 1 1 calc R U . . .
H17B H 0.8057 0.1084 0.3535 0.019 Uiso 1 1 calc R U . . .
C18 C 1.0555(3) 0.1362(3) 0.3829(2) 0.0165(6) Uani 1 1 d . . . . .
H18A H 1.0548 0.0818 0.3281 0.020 Uiso 1 1 calc R U . . .
H18B H 1.1254 0.0962 0.4214 0.020 Uiso 1 1 calc R U . . .
C19 C 0.9138(3) 0.2213(3) 0.5352(2) 0.0190(6) Uani 1 1 d . . . . .
H19A H 0.9786 0.1842 0.5792 0.023 Uiso 1 1 calc R U . . .
H19B H 0.8180 0.2241 0.5829 0.023 Uiso 1 1 calc R U . . .
C20 C 1.0924(3) 0.3505(3) 0.4114(2) 0.0171(6) Uani 1 1 d . . . . .
H20A H 1.1168 0.4404 0.3759 0.021 Uiso 1 1 calc R U . . .
H20B H 1.1637 0.3179 0.4508 0.021 Uiso 1 1 calc R U . . .
O4 O 0.2342(2) 0.6034(2) 0.1893(2) 0.0266(5) Uani 1 1 d D . . . .
H401 H 0.283(4) 0.640(4) 0.222(3) 0.040 Uiso 1 1 d D U . . .
H402 H 0.186(4) 0.669(3) 0.166(3) 0.040 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.073(2) . ?
Ru1 N4 2.110(2) . ?
Ru1 C5 2.198(3) . ?
Ru1 C3 2.201(3) . ?
Ru1 C2 2.218(3) . ?
Ru1 C4 2.235(3) . ?
Ru1 C6 2.236(3) . ?
Ru1 C1 2.237(3) . ?
Ru1 P1 2.3192(7) . ?
S1 C11 1.712(3) . ?
S1 C12 1.781(3) . ?
S2 O2 1.441(2) . ?
S2 O3 1.448(2) . ?
S2 N4 1.566(2) . ?
S2 C11 1.770(3) . ?
P1 C17 1.841(3) . ?
P1 C16 1.842(3) . ?
P1 C15 1.856(3) . ?
O1 C13 1.247(4) . ?
N1 C11 1.303(3) . ?
N1 N2 1.373(3) . ?
N2 C12 1.333(3) . ?
N4 H4 0.851(18) . ?
N3 C12 1.336(4) . ?
N3 C13 1.350(4) . ?
N5 C19 1.466(4) . ?
N5 C17 1.470(4) . ?
N5 C18 1.473(4) . ?
N6 C20 1.469(4) . ?
N6 C16 1.474(4) . ?
N6 C18 1.476(4) . ?
N7 C19 1.468(4) . ?
N7 C15 1.470(4) . ?
N7 C20 1.471(4) . ?
C1 C6 1.404(4) . ?
C1 C2 1.433(4) . ?
C1 C7 1.497(4) . ?
C2 C3 1.414(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.431(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.412(4) . ?
C4 C8 1.512(4) . ?
C5 C6 1.425(4) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(4) . ?
C8 C10 1.535(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C14 1.506(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O4 H401 0.871(19) . ?
O4 H402 0.862(19) . ?

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 Ru1 N4 80.40(9) . . ?
N1 Ru1 C5 140.16(10) . . ?
N4 Ru1 C5 87.87(10) . . ?
N1 Ru1 C3 134.51(10) . . ?
N4 Ru1 C3 144.95(10) . . ?
C5 Ru1 C3 66.98(10) . . ?
N1 Ru1 C2 101.92(10) . . ?
N4 Ru1 C2 162.58(10) . . ?
C5 Ru1 C2 79.33(10) . . ?
C3 Ru1 C2 37.32(11) . . ?
N1 Ru1 C4 169.10(10) . . ?
N4 Ru1 C4 108.33(10) . . ?
C5 Ru1 C4 37.15(10) . . ?
C3 Ru1 C4 37.61(10) . . ?
C2 Ru1 C4 67.77(10) . . ?
N1 Ru1 C6 105.87(9) . . ?
N4 Ru1 C6 96.04(10) . . ?
C5 Ru1 C6 37.49(10) . . ?
C3 Ru1 C6 78.97(10) . . ?
C2 Ru1 C6 66.64(11) . . ?
C4 Ru1 C6 67.39(10) . . ?
N1 Ru1 C1 89.49(9) . . ?
N4 Ru1 C1 126.05(10) . . ?
C5 Ru1 C1 67.15(10) . . ?
C3 Ru1 C1 67.45(11) . . ?
C2 Ru1 C1 37.52(11) . . ?
C4 Ru1 C1 80.11(10) . . ?
C6 Ru1 C1 36.60(10) . . ?
N1 Ru1 P1 83.64(6) . . ?
N4 Ru1 P1 91.00(7) . . ?
C5 Ru1 P1 134.85(8) . . ?
C3 Ru1 P1 90.39(8) . . ?
C2 Ru1 P1 106.40(8) . . ?
C4 Ru1 P1 102.33(8) . . ?
C6 Ru1 P1 168.97(7) . . ?
C1 Ru1 P1 140.61(8) . . ?
C11 S1 C12 86.68(13) . . ?
O2 S2 O3 115.26(13) . . ?
O2 S2 N4 112.43(13) . . ?
O3 S2 N4 113.18(13) . . ?
O2 S2 C11 104.58(13) . . ?
O3 S2 C11 108.71(13) . . ?
N4 S2 C11 101.24(13) . . ?
C17 P1 C16 99.13(13) . . ?
C17 P1 C15 99.31(14) . . ?
C16 P1 C15 97.58(13) . . ?
C17 P1 Ru1 121.74(9) . . ?
C16 P1 Ru1 114.03(9) . . ?
C15 P1 Ru1 120.50(10) . . ?
C11 N1 N2 115.2(2) . . ?
C11 N1 Ru1 119.62(19) . . ?
N2 N1 Ru1 125.02(17) . . ?
C12 N2 N1 110.6(2) . . ?
S2 N4 Ru1 113.73(13) . . ?
S2 N4 H4 112(2) . . ?
Ru1 N4 H4 118(2) . . ?
C12 N3 C13 116.3(2) . . ?
C19 N5 C17 111.4(2) . . ?
C19 N5 C18 108.7(2) . . ?
C17 N5 C18 111.6(2) . . ?
C20 N6 C16 110.8(2) . . ?
C20 N6 C18 108.4(2) . . ?
C16 N6 C18 110.8(2) . . ?
C19 N7 C15 111.2(2) . . ?
C19 N7 C20 108.6(2) . . ?
C15 N7 C20 110.9(2) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 C7 121.0(3) . . ?
C2 C1 C7 119.8(3) . . ?
C6 C1 Ru1 71.65(16) . . ?
C2 C1 Ru1 70.52(16) . . ?
C7 C1 Ru1 127.9(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 Ru1 70.71(16) . . ?
C1 C2 Ru1 71.96(16) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
Ru1 C2 H2 119.5 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 Ru1 71.97(16) . . ?
C4 C3 Ru1 72.48(15) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
Ru1 C3 H3 118.7 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C8 121.6(3) . . ?
C3 C4 C8 121.1(3) . . ?
C5 C4 Ru1 69.99(15) . . ?
C3 C4 Ru1 69.91(15) . . ?
C8 C4 Ru1 132.7(2) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 Ru1 72.87(16) . . ?
C6 C5 Ru1 72.69(16) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
Ru1 C5 H5 118.7 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 Ru1 71.74(16) . . ?
C5 C6 Ru1 69.82(16) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
Ru1 C6 H6 119.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C9 114.1(2) . . ?
C4 C8 C10 108.1(3) . . ?
C9 C8 C10 110.4(3) . . ?
C4 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
C10 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 S1 114.3(2) . . ?
N1 C11 S2 115.4(2) . . ?
S1 C11 S2 130.03(16) . . ?
N2 C12 N3 121.6(2) . . ?
N2 C12 S1 113.2(2) . . ?
N3 C12 S1 125.2(2) . . ?
O1 C13 N3 125.1(3) . . ?
O1 C13 C14 120.4(3) . . ?
N3 C13 C14 114.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 P1 111.28(19) . . ?
N7 C15 H15A 109.4 . . ?
P1 C15 H15A 109.4 . . ?
N7 C15 H15B 109.4 . . ?
P1 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N6 C16 P1 112.11(19) . . ?
N6 C16 H16A 109.2 . . ?
P1 C16 H16A 109.2 . . ?
N6 C16 H16B 109.2 . . ?
P1 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N5 C17 P1 110.89(19) . . ?
N5 C17 H17A 109.5 . . ?
P1 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N5 C18 N6 114.1(2) . . ?
N5 C18 H18A 108.7 . . ?
N6 C18 H18A 108.7 . . ?
N5 C18 H18B 108.7 . . ?
N6 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N5 C19 N7 114.6(2) . . ?
N5 C19 H19A 108.6 . . ?
N7 C19 H19A 108.6 . . ?
N5 C19 H19B 108.6 . . ?
N7 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N6 C20 N7 114.5(2) . . ?
N6 C20 H20A 108.6 . . ?
N7 C20 H20A 108.6 . . ?
N6 C20 H20B 108.6 . . ?
N7 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
H401 O4 H402 102(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O3 0.851(18) 2.09(2) 2.918(3) 163(3) 2_666
O4 H401 O2 0.871(19) 2.05(2) 2.901(3) 167(4) .
O4 H402 N3 0.862(19) 2.11(2) 2.964(3) 172(4) 1_455

_refine_diff_density_max         1.640
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.124

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1826841'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H22 Cl N4 O4.50 Ru S2'
_chemical_formula_weight         518.99

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'
O O 0.0106 0.0060 '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'

_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                   8.4906(6)
_cell_length_b                   9.6154(6)
_cell_length_c                   25.5233(16)
_cell_angle_alpha                79.672(2)
_cell_angle_beta                 87.964(2)
_cell_angle_gamma                71.661(2)
_cell_volume                     1945.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7869
_cell_measurement_theta_min      2.2675
_cell_measurement_theta_max      27.0975

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.189
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1039 (selected reflections only, before parameter refinement)
 R(int) =  0.0538 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23802
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.622
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6930
_reflns_number_gt                5609
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_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)+(0.0222P)²+9.0455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6930
_refine_ls_number_parameters     498
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.81382(5) 0.72035(4) 0.36615(2) 0.00759(10) Uani 1 1 d . . . . .
Cl1 Cl 1.10624(15) 0.60269(13) 0.38535(5) 0.0129(3) Uani 1 1 d . . . . .
S1 S 0.76485(16) 0.99671(13) 0.49698(5) 0.0112(3) Uani 1 1 d . . . . .
S2 S 0.79584(15) 1.04393(13) 0.37070(5) 0.0100(3) Uani 1 1 d . . . . .
N1 N 0.8001(5) 0.8016(4) 0.43806(15) 0.0082(9) Uani 1 1 d . . . . .
N2 N 0.7922(5) 0.7254(4) 0.48847(15) 0.0091(9) Uani 1 1 d . . . . .
N3 N 0.7785(5) 0.7618(4) 0.57676(17) 0.0118(9) Uani 1 1 d D . . . .
H30 H 0.810(6) 0.663(2) 0.586(2) 0.014 Uiso 1 1 d D U . . .
N4 N 0.8846(5) 0.9146(4) 0.33952(16) 0.0109(9) Uani 1 1 d D . . . .
H40 H 0.992(3) 0.893(6) 0.346(2) 0.013 Uiso 1 1 d D U . . .
O1 O 0.7186(4) 0.9864(4) 0.60017(14) 0.0159(8) Uani 1 1 d . . . . .
O2 O 0.6248(4) 1.1111(4) 0.35351(13) 0.0136(8) Uani 1 1 d . . . . .
O3 O 0.8891(4) 1.1429(4) 0.37468(13) 0.0148(8) Uani 1 1 d . . . . .
C1 C 0.6962(7) 0.7471(6) 0.2881(2) 0.0150(12) Uani 1 1 d . . . . .
C2 C 0.5747(6) 0.8061(6) 0.3253(2) 0.0139(11) Uani 1 1 d . . . . .
H2 H 0.5151 0.9156 0.3195 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5603(6) 0.7178(6) 0.3743(2) 0.0150(12) Uani 1 1 d . . . . .
H3 H 0.4916 0.7674 0.4024 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6667(6) 0.5671(5) 0.3891(2) 0.0110(11) Uani 1 1 d . . . . .
C5 C 0.7859(6) 0.5121(5) 0.35244(19) 0.0105(11) Uani 1 1 d . U . . .
H5 H 0.8776 0.4177 0.3648 0.013 Uiso 1 1 calc R U . . .
C6 C 0.8019(6) 0.6000(6) 0.3023(2) 0.0135(11) Uani 1 1 d . . . . .
H6 H 0.9029 0.5646 0.2809 0.016 Uiso 1 1 calc R U . . .
C7 C 0.7182(7) 0.8439(6) 0.2372(2) 0.0193(12) Uani 1 1 d . . . . .
H7A H 0.8187 0.7916 0.2198 0.029 Uiso 1 1 calc R U . . .
H7B H 0.7287 0.9367 0.2450 0.029 Uiso 1 1 calc R U . . .
H7C H 0.6217 0.8665 0.2135 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6464(6) 0.4764(6) 0.4424(2) 0.0136(11) Uani 1 1 d . . . . .
H8 H 0.5906 0.5477 0.4665 0.016 Uiso 1 1 calc R U . . .
C9 C 0.5296(6) 0.3894(5) 0.4340(2) 0.0143(11) Uani 1 1 d . . . . .
H9A H 0.4189 0.4590 0.4235 0.021 Uiso 1 1 calc R U . . .
H9B H 0.5227 0.3225 0.4673 0.021 Uiso 1 1 calc R U . . .
H9C H 0.5721 0.3308 0.4059 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8101(6) 0.3763(6) 0.4691(2) 0.0159(12) Uani 1 1 d . . . . .
H10A H 0.8611 0.2971 0.4485 0.024 Uiso 1 1 calc R U . . .
H10B H 0.7899 0.3320 0.5053 0.024 Uiso 1 1 calc R U . . .
H10C H 0.8848 0.4352 0.4705 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7877(6) 0.9416(5) 0.43581(19) 0.0110(11) Uani 1 1 d . . . . .
C12 C 0.7775(6) 0.8135(5) 0.52323(19) 0.0094(10) Uani 1 1 d . U . . .
C13 C 0.7535(6) 0.8521(6) 0.6144(2) 0.0129(11) Uani 1 1 d . . . . .
C14 C 0.7730(6) 0.7755(6) 0.67101(19) 0.0135(11) Uani 1 1 d . . . . .
H14A H 0.8545 0.8042 0.6892 0.020 Uiso 1 1 calc R U . . .
H14B H 0.8113 0.6675 0.6725 0.020 Uiso 1 1 calc R U . . .
H14C H 0.6660 0.8045 0.6886 0.020 Uiso 1 1 calc R U . . .
Ru2 Ru 0.38470(5) 0.47396(5) 0.19475(2) 0.01192(11) Uani 1 1 d . . . . .
Cl2 Cl 0.09899(16) 0.48069(16) 0.20063(5) 0.0202(3) Uani 1 1 d . . . . .
S3 S 0.35642(18) 0.36542(16) 0.02959(5) 0.0199(3) Uani 1 1 d . . . . .
S4 S 0.50510(16) 0.18889(14) 0.14307(5) 0.0153(3) Uani 1 1 d . . . . .
N5 N 0.3488(5) 0.4744(5) 0.11374(17) 0.0163(10) Uani 1 1 d . . . . .
N6 N 0.2590(6) 0.5934(5) 0.07696(17) 0.0225(11) Uani 1 1 d . . . . .
N7 N 0.1547(6) 0.6454(6) -0.01026(19) 0.0271(12) Uani 1 1 d D . . . .
H70 H 0.109(7) 0.733(4) 0.000(2) 0.033 Uiso 1 1 d D U . . .
N8 N 0.4335(6) 0.2412(5) 0.19664(17) 0.0163(10) Uani 1 1 d D . . . .
H80 H 0.338(4) 0.220(6) 0.202(2) 0.020 Uiso 1 1 d D U . . .
O4 O 0.2206(6) 0.4791(5) -0.06466(16) 0.0354(11) Uani 1 1 d . . . . .
O5 O 0.4481(5) 0.0711(4) 0.13092(15) 0.0222(9) Uani 1 1 d . . . . .
O6 O 0.6786(5) 0.1708(4) 0.13881(15) 0.0222(9) Uani 1 1 d . . . . .
C21 C 0.6304(6) 0.4347(6) 0.2307(2) 0.0133(11) Uani 1 1 d . U . . .
C22 C 0.5076(6) 0.4514(6) 0.2711(2) 0.0147(11) Uani 1 1 d . . . . .
H22 H 0.5117 0.3637 0.2995 0.018 Uiso 1 1 calc R U . . .
C23 C 0.3657(7) 0.5757(6) 0.2655(2) 0.0163(12) Uani 1 1 d . . . . .
H23 H 0.2717 0.5736 0.2900 0.020 Uiso 1 1 calc R U . . .
C24 C 0.3371(7) 0.6911(6) 0.2196(2) 0.0158(12) Uani 1 1 d . . . . .
C25 C 0.4575(7) 0.6740(6) 0.1802(2) 0.0172(12) Uani 1 1 d . . . . .
H25 H 0.4296 0.7407 0.1447 0.021 Uiso 1 1 calc R U . . .
C26 C 0.6041(6) 0.5472(6) 0.1854(2) 0.0154(11) Uani 1 1 d . . . . .
H26 H 0.6751 0.5285 0.1537 0.019 Uiso 1 1 calc R U . . .
C27 C 0.7785(6) 0.2982(6) 0.2368(2) 0.0176(12) Uani 1 1 d . . . . .
H27A H 0.8349 0.2925 0.2027 0.026 Uiso 1 1 calc R U . . .
H27B H 0.7429 0.2099 0.2477 0.026 Uiso 1 1 calc R U . . .
H27C H 0.8549 0.3027 0.2638 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1778(7) 0.8199(6) 0.2153(2) 0.0216(13) Uani 1 1 d . . . . .
H28 H 0.0897 0.7809 0.2332 0.026 Uiso 1 1 calc R U . . .
C29 C 0.1986(7) 0.9373(6) 0.2459(2) 0.0265(14) Uani 1 1 d . . . . .
H29A H 0.2374 0.8898 0.2824 0.040 Uiso 1 1 calc R U . . .
H29B H 0.0917 1.0151 0.2467 0.040 Uiso 1 1 calc R U . . .
H29C H 0.2800 0.9817 0.2281 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1183(7) 0.8904(6) 0.1581(2) 0.0286(14) Uani 1 1 d . . . . .
H30A H 0.1895 0.9485 0.1418 0.043 Uiso 1 1 calc R U . . .
H30B H 0.0035 0.9559 0.1580 0.043 Uiso 1 1 calc R U . . .
H30C H 0.1238 0.8120 0.1376 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4056(6) 0.3504(6) 0.0953(2) 0.0142(11) Uani 1 1 d . . . . .
C32 C 0.2512(7) 0.5503(6) 0.0322(2) 0.0205(13) Uani 1 1 d . . . . .
C33 C 0.1372(7) 0.6017(7) -0.0569(2) 0.0267(14) Uani 1 1 d . . . . .
C34 C 0.0142(8) 0.7125(7) -0.0963(2) 0.0321(16) Uani 1 1 d . . . . .
H34A H 0.0642 0.7856 -0.1153 0.048 Uiso 1 1 calc R U . . .
H34B H -0.0839 0.7636 -0.0776 0.048 Uiso 1 1 calc R U . . .
H34C H -0.0187 0.6612 -0.1218 0.048 Uiso 1 1 calc R U . . .
O7 O 0.9145(6) 0.8999(5) 0.0093(2) 0.0501(13) Uani 1 1 d . . . . .
O8 O 0.3947(9) 0.9672(7) 0.0386(2) 0.0780(19) Uani 1 1 d . . . . .
O9 O 0.1516(8) 0.2542(7) 0.8956(2) 0.0769(19) 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 N1 2.106(4) . ?
Ru1 N4 2.130(4) . ?
Ru1 C3 2.162(5) . ?
Ru1 C2 2.162(5) . ?
Ru1 C5 2.178(5) . ?
Ru1 C6 2.182(5) . ?
Ru1 C1 2.197(5) . ?
Ru1 C4 2.207(5) . ?
Ru1 Cl1 2.4093(13) . ?
S1 C11 1.722(5) . ?
S1 C12 1.740(5) . ?
S2 O3 1.434(4) . ?
S2 O2 1.439(4) . ?
S2 N4 1.572(4) . ?
S2 C11 1.784(5) . ?
N1 C11 1.307(6) . ?
N1 N2 1.372(5) . ?
N2 C12 1.309(6) . ?
N3 C12 1.367(6) . ?
N3 C13 1.374(6) . ?
N3 H30 0.890(19) . ?
N4 H40 0.888(19) . ?
O1 C13 1.219(6) . ?
C1 C6 1.406(7) . ?
C1 C2 1.430(7) . ?
C1 C7 1.500(7) . ?
C2 C3 1.405(7) . ?
C2 H2 1.0000 . ?
C3 C4 1.436(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.398(7) . ?
C4 C8 1.515(7) . ?
C5 C6 1.429(7) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.520(7) . ?
C8 C9 1.527(7) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C14 1.490(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Ru2 N5 2.100(4) . ?
Ru2 N8 2.136(4) . ?
Ru2 C25 2.167(5) . ?
Ru2 C26 2.180(5) . ?
Ru2 C23 2.181(5) . ?
Ru2 C22 2.187(5) . ?
Ru2 C24 2.202(5) . ?
Ru2 C21 2.203(5) . ?
Ru2 Cl2 2.4064(14) . ?
S3 C31 1.713(5) . ?
S3 C32 1.732(6) . ?
S4 O6 1.430(4) . ?
S4 O5 1.448(4) . ?
S4 N8 1.577(5) . ?
S4 C31 1.783(5) . ?
N5 C31 1.303(7) . ?
N5 N6 1.374(6) . ?
N6 C32 1.293(7) . ?
N7 C33 1.358(8) . ?
N7 C32 1.385(7) . ?
N7 H70 0.89(2) . ?
N8 H80 0.89(2) . ?
O4 C33 1.216(7) . ?
C21 C26 1.405(7) . ?
C21 C22 1.433(7) . ?
C21 C27 1.493(7) . ?
C22 C23 1.395(7) . ?
C22 H22 1.0000 . ?
C23 C24 1.431(7) . ?
C23 H23 1.0000 . ?
C24 C25 1.401(7) . ?
C24 C28 1.511(7) . ?
C25 C26 1.433(7) . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.526(8) . ?
C28 C29 1.538(8) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 C34 1.493(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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 Ru1 N4 79.95(15) . . ?
N1 Ru1 C3 90.42(18) . . ?
N4 Ru1 C3 124.71(18) . . ?
N1 Ru1 C2 110.07(18) . . ?
N4 Ru1 C2 95.38(17) . . ?
C3 Ru1 C2 37.90(19) . . ?
N1 Ru1 C5 129.00(17) . . ?
N4 Ru1 C5 150.51(17) . . ?
C3 Ru1 C5 67.60(19) . . ?
C2 Ru1 C5 80.62(19) . . ?
N1 Ru1 C6 166.73(17) . . ?
N4 Ru1 C6 113.18(18) . . ?
C3 Ru1 C6 80.5(2) . . ?
C2 Ru1 C6 68.14(19) . . ?
C5 Ru1 C6 38.25(18) . . ?
N1 Ru1 C1 146.20(18) . . ?
N4 Ru1 C1 90.26(18) . . ?
C3 Ru1 C1 68.7(2) . . ?
C2 Ru1 C1 38.28(19) . . ?
C5 Ru1 C1 68.46(19) . . ?
C6 Ru1 C1 37.46(19) . . ?
N1 Ru1 C4 98.30(17) . . ?
N4 Ru1 C4 163.05(17) . . ?
C3 Ru1 C4 38.36(19) . . ?
C2 Ru1 C4 69.21(19) . . ?
C5 Ru1 C4 37.17(18) . . ?
C6 Ru1 C4 68.60(19) . . ?
C1 Ru1 C4 81.88(19) . . ?
N1 Ru1 Cl1 87.36(11) . . ?
N4 Ru1 Cl1 83.91(12) . . ?
C3 Ru1 Cl1 150.41(15) . . ?
C2 Ru1 Cl1 162.22(14) . . ?
C5 Ru1 Cl1 91.24(13) . . ?
C6 Ru1 Cl1 95.72(14) . . ?
C1 Ru1 Cl1 123.95(15) . . ?
C4 Ru1 Cl1 112.94(13) . . ?
C11 S1 C12 86.0(2) . . ?
O3 S2 O2 116.9(2) . . ?
O3 S2 N4 114.3(2) . . ?
O2 S2 N4 110.5(2) . . ?
O3 S2 C11 107.6(2) . . ?
O2 S2 C11 104.5(2) . . ?
N4 S2 C11 101.1(2) . . ?
C11 N1 N2 114.5(4) . . ?
C11 N1 Ru1 118.5(3) . . ?
N2 N1 Ru1 126.9(3) . . ?
C12 N2 N1 109.9(4) . . ?
C12 N3 C13 123.3(4) . . ?
C12 N3 H30 114(3) . . ?
C13 N3 H30 122(3) . . ?
S2 N4 Ru1 112.3(2) . . ?
S2 N4 H40 105(3) . . ?
Ru1 N4 H40 109(3) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 C7 121.1(5) . . ?
C2 C1 C7 120.5(5) . . ?
C6 C1 Ru1 70.7(3) . . ?
C2 C1 Ru1 69.6(3) . . ?
C7 C1 Ru1 127.5(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 Ru1 71.0(3) . . ?
C1 C2 Ru1 72.2(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
Ru1 C2 H2 119.3 . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 Ru1 71.1(3) . . ?
C4 C3 Ru1 72.5(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
Ru1 C3 H3 118.5 . . ?
C5 C4 C3 116.9(5) . . ?
C5 C4 C8 123.3(4) . . ?
C3 C4 C8 119.8(4) . . ?
C5 C4 Ru1 70.3(3) . . ?
C3 C4 Ru1 69.1(3) . . ?
C8 C4 Ru1 131.3(3) . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 Ru1 72.5(3) . . ?
C6 C5 Ru1 71.0(3) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
Ru1 C5 H5 118.2 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 Ru1 71.8(3) . . ?
C5 C6 Ru1 70.7(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
Ru1 C6 H6 119.1 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C10 113.5(4) . . ?
C4 C8 C9 107.9(4) . . ?
C10 C8 C9 112.4(4) . . ?
C4 C8 H8 107.6 . . ?
C10 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 S1 113.8(4) . . ?
N1 C11 S2 115.5(4) . . ?
S1 C11 S2 130.7(3) . . ?
N2 C12 N3 121.5(4) . . ?
N2 C12 S1 115.8(4) . . ?
N3 C12 S1 122.7(4) . . ?
O1 C13 N3 119.6(5) . . ?
O1 C13 C14 124.3(5) . . ?
N3 C13 C14 116.1(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 Ru2 N8 79.99(17) . . ?
N5 Ru2 C25 94.42(19) . . ?
N8 Ru2 C25 152.09(19) . . ?
N5 Ru2 C26 96.71(18) . . ?
N8 Ru2 C26 114.53(18) . . ?
C25 Ru2 C26 38.48(19) . . ?
N5 Ru2 C23 154.79(19) . . ?
N8 Ru2 C23 124.20(18) . . ?
C25 Ru2 C23 67.6(2) . . ?
C26 Ru2 C23 80.3(2) . . ?
N5 Ru2 C22 160.97(18) . . ?
N8 Ru2 C22 96.19(18) . . ?
C25 Ru2 C22 80.20(19) . . ?
C26 Ru2 C22 67.73(19) . . ?
C23 Ru2 C22 37.3(2) . . ?
N5 Ru2 C24 117.44(18) . . ?
N8 Ru2 C24 162.29(18) . . ?
C25 Ru2 C24 37.4(2) . . ?
C26 Ru2 C24 68.8(2) . . ?
C23 Ru2 C24 38.10(19) . . ?
C22 Ru2 C24 68.40(19) . . ?
N5 Ru2 C21 123.00(18) . . ?
N8 Ru2 C21 91.45(18) . . ?
C25 Ru2 C21 68.56(19) . . ?
C26 Ru2 C21 37.37(18) . . ?
C23 Ru2 C21 68.2(2) . . ?
C22 Ru2 C21 38.08(19) . . ?
C24 Ru2 C21 81.65(19) . . ?
N5 Ru2 Cl2 83.49(12) . . ?
N8 Ru2 Cl2 84.28(13) . . ?
C25 Ru2 Cl2 122.52(15) . . ?
C26 Ru2 Cl2 161.00(14) . . ?
C23 Ru2 Cl2 91.46(15) . . ?
C22 Ru2 Cl2 114.86(14) . . ?
C24 Ru2 Cl2 94.17(14) . . ?
C21 Ru2 Cl2 152.08(14) . . ?
C31 S3 C32 85.4(3) . . ?
O6 S4 O5 117.7(2) . . ?
O6 S4 N8 112.0(2) . . ?
O5 S4 N8 112.7(2) . . ?
O6 S4 C31 105.2(2) . . ?
O5 S4 C31 106.1(2) . . ?
N8 S4 C31 101.2(2) . . ?
C31 N5 N6 114.1(4) . . ?
C31 N5 Ru2 119.5(3) . . ?
N6 N5 Ru2 126.3(3) . . ?
C32 N6 N5 109.5(5) . . ?
C33 N7 C32 122.8(5) . . ?
C33 N7 H70 130(4) . . ?
C32 N7 H70 107(4) . . ?
S4 N8 Ru2 113.5(2) . . ?
S4 N8 H80 107(4) . . ?
Ru2 N8 H80 109(4) . . ?
C26 C21 C22 118.1(5) . . ?
C26 C21 C27 121.9(5) . . ?
C22 C21 C27 119.9(5) . . ?
C26 C21 Ru2 70.4(3) . . ?
C22 C21 Ru2 70.3(3) . . ?
C27 C21 Ru2 129.1(3) . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 Ru2 71.1(3) . . ?
C21 C22 Ru2 71.6(3) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
Ru2 C22 H22 118.9 . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 Ru2 71.6(3) . . ?
C24 C23 Ru2 71.8(3) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
Ru2 C23 H23 118.5 . . ?
C25 C24 C23 117.2(5) . . ?
C25 C24 C28 124.0(5) . . ?
C23 C24 C28 118.7(5) . . ?
C25 C24 Ru2 69.9(3) . . ?
C23 C24 Ru2 70.1(3) . . ?
C28 C24 Ru2 128.8(4) . . ?
C24 C25 C26 121.8(5) . . ?
C24 C25 Ru2 72.7(3) . . ?
C26 C25 Ru2 71.3(3) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
Ru2 C25 H25 118.5 . . ?
C21 C26 C25 120.4(5) . . ?
C21 C26 Ru2 72.2(3) . . ?
C25 C26 Ru2 70.2(3) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
Ru2 C26 H26 119.2 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 113.8(5) . . ?
C24 C28 C29 109.5(5) . . ?
C30 C28 C29 110.7(5) . . ?
C24 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 S3 114.3(4) . . ?
N5 C31 S4 115.8(4) . . ?
S3 C31 S4 129.6(3) . . ?
N6 C32 N7 121.3(5) . . ?
N6 C32 S3 116.7(4) . . ?
N7 C32 S3 121.9(4) . . ?
O4 C33 N7 120.0(5) . . ?
O4 C33 C34 124.0(6) . . ?
N7 C33 C34 116.0(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H30 Cl1 0.890(19) 2.41(2) 3.297(4) 177(5) 2_766
C14 H14C O2 0.98 2.55 3.252(6) 128.1 2_676
N7 H70 O7 0.89(2) 1.95(4) 2.761(7) 151(6) 1_455
C34 H34A O6 0.98 2.39 3.232(7) 144.0 2_665
C34 H34C Cl2 0.98 2.84 3.814(7) 176.1 2_565

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.122

