# 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_e715a
_database_code_depnum_ccdc_archive 'CCDC 1874387'
loop_
_audit_author_name
_audit_author_address
'Marzena Fandzloch'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'4(C30 H52 Cl2 N8 O2 Ru S2), 2(C H4 O), C H8 O2'
_chemical_formula_sum            'C31 H56 Cl2 N8 O3 Ru S2'
_chemical_formula_weight         824.92

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   33.4606(14)
_cell_length_b                   17.0002(4)
_cell_length_c                   17.9715(9)
_cell_angle_alpha                90
_cell_angle_beta                 120.104(6)
_cell_angle_gamma                90
_cell_volume                     8844.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8752
_cell_measurement_theta_min      2.1322
_cell_measurement_theta_max      28.0258

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean 8.2564
_diffrn_reflns_number            29286
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         28.080
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9669
_reflns_number_gt                5526
_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       'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_data_reduction        'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 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)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9669
_refine_ls_number_parameters     438
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.969
_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 0.36753(2) 0.53439(2) -0.22906(2) 0.03622(13) Uani 1 1 d . . . . .
Cl1 Cl 0.34936(4) 0.64434(7) -0.32513(9) 0.0538(3) Uani 1 1 d . . . . .
Cl2 Cl 0.33673(4) 0.60655(7) -0.15087(8) 0.0512(3) Uani 1 1 d . . . . .
N1 N 0.22037(13) 0.5151(2) -0.3852(2) 0.0409(9) Uani 1 1 d . . . . .
C2 C 0.26193(16) 0.5468(3) -0.3438(3) 0.0407(11) Uani 1 1 d . . . . .
H2A H 0.265998 0.600950 -0.337311 0.049 Uiso 1 1 calc R U . . .
N3 N 0.29801(11) 0.4975(2) -0.3115(2) 0.0344(8) Uani 1 1 d . . . . .
C3A C 0.27811(14) 0.4266(3) -0.3332(3) 0.0342(10) Uani 1 1 d . . . . .
N4 N 0.29884(12) 0.3558(2) -0.3172(2) 0.0371(9) Uani 1 1 d . . . . .
C5 C 0.27136(16) 0.2949(3) -0.3442(3) 0.0398(11) Uani 1 1 d . . . . .
C6 C 0.22227(16) 0.3021(3) -0.3895(3) 0.0461(12) Uani 1 1 d . . . . .
H6A H 0.204251 0.256825 -0.406766 0.055 Uiso 1 1 calc R U . . .
C7 C 0.20134(16) 0.3730(3) -0.4080(3) 0.0423(11) Uani 1 1 d . . . . .
N8 N 0.23104(12) 0.4365(2) -0.3787(2) 0.0389(9) Uani 1 1 d . . . . .
C51 C 0.29392(17) 0.2143(3) -0.3251(3) 0.0466(12) Uani 1 1 d . . . . .
C52 C 0.2886(2) 0.1765(3) -0.2548(3) 0.0632(15) Uani 1 1 d . . . . .
H52A H 0.256339 0.172196 -0.272894 0.076 Uiso 1 1 calc R U . . .
H52B H 0.302174 0.124967 -0.242848 0.076 Uiso 1 1 calc R U . . .
H52C H 0.303767 0.208117 -0.203732 0.076 Uiso 1 1 calc R U . . .
C53 C 0.3445(2) 0.2213(3) -0.2972(5) 0.086(2) Uani 1 1 d . . . . .
H53A H 0.347674 0.245378 -0.342338 0.103 Uiso 1 1 calc R U . . .
H53B H 0.359829 0.253002 -0.246288 0.103 Uiso 1 1 calc R U . . .
H53C H 0.358235 0.169852 -0.285404 0.103 Uiso 1 1 calc R U . . .
C54 C 0.2704(2) 0.1626(3) -0.4045(4) 0.0736(18) Uani 1 1 d . . . . .
H54A H 0.273533 0.185966 -0.449884 0.088 Uiso 1 1 calc R U . . .
H54B H 0.284540 0.111499 -0.391306 0.088 Uiso 1 1 calc R U . . .
H54C H 0.238228 0.157546 -0.422417 0.088 Uiso 1 1 calc R U . . .
C71 C 0.14907(16) 0.3869(3) -0.4600(4) 0.0564(14) Uani 1 1 d . . . . .
C72 C 0.13777(18) 0.4360(4) -0.5404(3) 0.0668(16) Uani 1 1 d . . . . .
H72A H 0.153365 0.485714 -0.522969 0.080 Uiso 1 1 calc R U . . .
H72B H 0.147870 0.408213 -0.574537 0.080 Uiso 1 1 calc R U . . .
H72C H 0.105031 0.444546 -0.573717 0.080 Uiso 1 1 calc R U . . .
C73 C 0.13360(18) 0.4312(4) -0.4036(4) 0.0796(19) Uani 1 1 d . . . . .
H73A H 0.149155 0.480960 -0.386543 0.095 Uiso 1 1 calc R U . . .
H73B H 0.100826 0.439590 -0.435902 0.095 Uiso 1 1 calc R U . . .
H73C H 0.141212 0.400457 -0.353385 0.095 Uiso 1 1 calc R U . . .
C74 C 0.12455(19) 0.3082(4) -0.4870(5) 0.091(2) Uani 1 1 d . . . . .
H74A H 0.091778 0.316629 -0.519573 0.109 Uiso 1 1 calc R U . . .
H74B H 0.134320 0.280627 -0.521727 0.109 Uiso 1 1 calc R U . . .
H74C H 0.132018 0.277602 -0.436771 0.109 Uiso 1 1 calc R U . . .
N11 N 0.42505(13) 0.3357(2) -0.0622(3) 0.0512(11) Uani 1 1 d . . . . .
C12 C 0.42178(16) 0.3954(3) -0.1120(3) 0.0501(13) Uani 1 1 d . . . . .
H12A H 0.445731 0.408559 -0.121770 0.060 Uiso 1 1 calc R U . . .
N13 N 0.38177(12) 0.4364(2) -0.1479(2) 0.0401(9) Uani 1 1 d . . . . .
C13A C 0.35642(15) 0.3989(3) -0.1199(3) 0.0373(10) Uani 1 1 d . . . . .
N14 N 0.31313(11) 0.4138(2) -0.1387(2) 0.0362(8) Uani 1 1 d . . . . .
C15 C 0.29672(15) 0.3677(3) -0.1009(3) 0.0372(10) Uani 1 1 d . . . . .
C16 C 0.32320(16) 0.3061(3) -0.0451(3) 0.0412(11) Uani 1 1 d . . . . .
H16A H 0.310226 0.275974 -0.019457 0.049 Uiso 1 1 calc R U . . .
C17 C 0.36637(16) 0.2892(2) -0.0275(3) 0.0389(11) Uani 1 1 d . . . . .
N18 N 0.38251(12) 0.3378(2) -0.0673(2) 0.0385(9) Uani 1 1 d . . . . .
C151 C 0.24683(15) 0.3822(3) -0.1230(3) 0.0417(11) Uani 1 1 d . . . . .
C152 C 0.22771(19) 0.4555(3) -0.1776(4) 0.0653(16) Uani 1 1 d . . . . .
H15A H 0.228871 0.449428 -0.229617 0.078 Uiso 1 1 calc R U . . .
H15B H 0.196266 0.463173 -0.191639 0.078 Uiso 1 1 calc R U . . .
H15C H 0.245865 0.500186 -0.146259 0.078 Uiso 1 1 calc R U . . .
C153 C 0.2449(2) 0.3922(5) -0.0406(4) 0.085(2) Uani 1 1 d . . . . .
H15D H 0.256950 0.345935 -0.005710 0.103 Uiso 1 1 calc R U . . .
H15E H 0.262999 0.437039 -0.009405 0.103 Uiso 1 1 calc R U . . .
H15F H 0.213401 0.400026 -0.054784 0.103 Uiso 1 1 calc R U . . .
C154 C 0.21788(19) 0.3110(3) -0.1731(4) 0.0748(18) Uani 1 1 d . . . . .
H15G H 0.229960 0.264499 -0.138530 0.090 Uiso 1 1 calc R U . . .
H15H H 0.186429 0.318701 -0.187176 0.090 Uiso 1 1 calc R U . . .
H15I H 0.219079 0.305016 -0.225066 0.090 Uiso 1 1 calc R U . . .
C171 C 0.39651(17) 0.2220(3) 0.0286(3) 0.0482(12) Uani 1 1 d . . . . .
C172 C 0.43932(19) 0.2571(3) 0.1067(4) 0.0679(16) Uani 1 1 d . . . . .
H17A H 0.456279 0.288293 0.087324 0.081 Uiso 1 1 calc R U . . .
H17B H 0.429784 0.289646 0.138649 0.081 Uiso 1 1 calc R U . . .
H17C H 0.458628 0.215403 0.142817 0.081 Uiso 1 1 calc R U . . .
C173 C 0.4101(2) 0.1684(3) -0.0234(4) 0.0746(18) Uani 1 1 d . . . . .
H17D H 0.426520 0.198338 -0.044727 0.090 Uiso 1 1 calc R U . . .
H17E H 0.429457 0.126728 0.012772 0.090 Uiso 1 1 calc R U . . .
H17F H 0.382734 0.146360 -0.070868 0.090 Uiso 1 1 calc R U . . .
C174 C 0.3706(2) 0.1732(3) 0.0615(4) 0.0689(17) Uani 1 1 d . . . . .
H17G H 0.389993 0.131093 0.096677 0.083 Uiso 1 1 calc R U . . .
H17H H 0.362130 0.205866 0.094985 0.083 Uiso 1 1 calc R U . . .
H17I H 0.343199 0.151703 0.013633 0.083 Uiso 1 1 calc R U . . .
S1 S 0.39360(4) 0.47127(7) -0.30715(9) 0.0486(3) Uani 1 1 d . . . . .
O21 O 0.41699(14) 0.3957(2) -0.2765(3) 0.0740(12) Uani 1 1 d . . . . .
C22 C 0.3495(2) 0.4549(3) -0.4155(4) 0.0664(16) Uani 1 1 d . . . . .
H22A H 0.332762 0.502948 -0.439309 0.080 Uiso 1 1 calc R U . . .
H22B H 0.363162 0.437854 -0.448602 0.080 Uiso 1 1 calc R U . . .
H22C H 0.328671 0.415224 -0.417059 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4305(2) 0.5286(4) -0.3301(4) 0.0758(18) Uani 1 1 d . . . . .
H23A H 0.416893 0.579396 -0.350710 0.091 Uiso 1 1 calc R U . . .
H23B H 0.459936 0.534658 -0.278710 0.091 Uiso 1 1 calc R U . . .
H23C H 0.434579 0.502649 -0.373272 0.091 Uiso 1 1 calc R U . . .
S2 S 0.43702(4) 0.58415(8) -0.13364(9) 0.0515(3) Uani 1 1 d . . . . .
O22 O 0.47855(12) 0.5516(2) -0.1298(3) 0.0705(11) Uani 1 1 d . . . . .
C24 C 0.44733(19) 0.5782(4) -0.0269(3) 0.0717(17) Uani 1 1 d . . . . .
H24A H 0.421168 0.598824 -0.024926 0.086 Uiso 1 1 calc R U . . .
H24B H 0.452098 0.524307 -0.008617 0.086 Uiso 1 1 calc R U . . .
H24C H 0.474313 0.608390 0.010587 0.086 Uiso 1 1 calc R U . . .
C25 C 0.4387(2) 0.6880(3) -0.1435(4) 0.0763(18) Uani 1 1 d . . . . .
H25A H 0.411827 0.710996 -0.146222 0.092 Uiso 1 1 calc R U . . .
H25B H 0.465960 0.708558 -0.094640 0.092 Uiso 1 1 calc R U . . .
H25C H 0.439299 0.700487 -0.195081 0.092 Uiso 1 1 calc R U . . .
C93 C 0.500000 0.7769(11) 0.250000 0.264(12) Uani 1 2 d DS TU P . .
H93A H 0.527030 0.809015 0.269440 0.317 Uiso 0.5 1 d R U P . .
H93B H 0.502877 0.747150 0.297735 0.317 Uiso 0.5 1 d R U P . .
H93C H 0.473150 0.809885 0.227790 0.317 Uiso 0.5 1 d R U P . .
O94 O 0.4943(5) 0.7259(8) 0.1777(7) 0.181(7) Uani 0.5 1 d D U P . .
H94O H 0.514845 0.692696 0.196057 0.217 Uiso 0.5 1 calc R U P . .
C92 C 0.0210(8) 0.5012(15) -0.3648(15) 0.226(15) Uani 0.5 1 d D U P . .
H92A H -0.000384 0.512401 -0.345297 0.272 Uiso 0.5 1 d R U P . .
H92B H 0.006276 0.468451 -0.415007 0.272 Uiso 0.5 1 d R U P . .
H92C H 0.030596 0.549581 -0.378667 0.272 Uiso 0.5 1 d R U P . .
O91 O 0.0617(10) 0.4591(17) -0.2974(17) 0.339(16) Uani 0.5 1 d D U P . .
H91O H 0.083936 0.488853 -0.275892 0.407 Uiso 0.5 1 calc R U 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
Ru1 N13 2.105(4) . ?
Ru1 N3 2.131(3) . ?
Ru1 S2 2.2501(13) . ?
Ru1 S1 2.2605(13) . ?
Ru1 Cl1 2.4065(12) . ?
Ru1 Cl2 2.4485(12) . ?
N1 C2 1.319(6) . ?
N1 N8 1.372(5) . ?
C2 N3 1.338(5) . ?
C2 H2A 0.9300 . ?
N3 C3A 1.338(5) . ?
C3A N4 1.346(5) . ?
C3A N8 1.373(5) . ?
N4 C5 1.306(5) . ?
C5 C6 1.426(6) . ?
C5 C51 1.519(6) . ?
C6 C7 1.349(6) . ?
C6 H6A 0.9300 . ?
C7 N8 1.381(6) . ?
C7 C71 1.532(6) . ?
C51 C52 1.507(7) . ?
C51 C53 1.511(7) . ?
C51 C54 1.516(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C71 C74 1.515(7) . ?
C71 C72 1.543(8) . ?
C71 C73 1.545(8) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
N11 C12 1.320(6) . ?
N11 N18 1.380(5) . ?
C12 N13 1.352(5) . ?
C12 H12A 0.9300 . ?
N13 C13A 1.345(5) . ?
C13A N14 1.336(5) . ?
C13A N18 1.381(5) . ?
N14 C15 1.323(5) . ?
C15 C16 1.413(6) . ?
C15 C151 1.530(6) . ?
C16 C17 1.346(6) . ?
C16 H16A 0.9300 . ?
C17 N18 1.369(5) . ?
C17 C171 1.522(6) . ?
C151 C152 1.515(7) . ?
C151 C153 1.524(7) . ?
C151 C154 1.530(7) . ?
C152 H15A 0.9600 . ?
C152 H15B 0.9600 . ?
C152 H15C 0.9600 . ?
C153 H15D 0.9600 . ?
C153 H15E 0.9600 . ?
C153 H15F 0.9600 . ?
C154 H15G 0.9600 . ?
C154 H15H 0.9600 . ?
C154 H15I 0.9600 . ?
C171 C174 1.519(7) . ?
C171 C173 1.527(7) . ?
C171 C172 1.537(7) . ?
C172 H17A 0.9600 . ?
C172 H17B 0.9600 . ?
C172 H17C 0.9600 . ?
C173 H17D 0.9600 . ?
C173 H17E 0.9600 . ?
C173 H17F 0.9600 . ?
C174 H17G 0.9600 . ?
C174 H17H 0.9600 . ?
C174 H17I 0.9600 . ?
S1 O21 1.461(4) . ?
S1 C23 1.776(5) . ?
S1 C22 1.779(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
S2 O22 1.464(4) . ?
S2 C24 1.773(6) . ?
S2 C25 1.778(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C93 O94 1.493(5) . ?
C93 O94 1.493(5) 2_655 ?
C93 H93A 0.9599 . ?
C93 H93B 0.9581 . ?
C93 H93C 0.9599 . ?
C93 H93B 0.9581 2_655 ?
O94 H94O 0.8200 . ?
C92 O91 1.476(5) . ?
C92 H92A 0.9599 . ?
C92 H92B 0.9601 . ?
C92 H92C 0.9600 . ?
O91 H91O 0.8200 . ?

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
N13 Ru1 N3 92.16(13) . . ?
N13 Ru1 S2 88.92(10) . . ?
N3 Ru1 S2 172.20(10) . . ?
N13 Ru1 S1 91.75(11) . . ?
N3 Ru1 S1 93.19(10) . . ?
S2 Ru1 S1 94.51(5) . . ?
N13 Ru1 Cl1 178.31(11) . . ?
N3 Ru1 Cl1 86.26(10) . . ?
S2 Ru1 Cl1 92.72(5) . . ?
S1 Ru1 Cl1 87.74(5) . . ?
N13 Ru1 Cl2 90.76(11) . . ?
N3 Ru1 Cl2 85.36(10) . . ?
S2 Ru1 Cl2 86.89(5) . . ?
S1 Ru1 Cl2 177.15(5) . . ?
Cl1 Ru1 Cl2 89.71(5) . . ?
C2 N1 N8 101.2(3) . . ?
N1 C2 N3 117.1(4) . . ?
N1 C2 H2A 121.4 . . ?
N3 C2 H2A 121.4 . . ?
C3A N3 C2 103.2(4) . . ?
C3A N3 Ru1 132.7(3) . . ?
C2 N3 Ru1 123.4(3) . . ?
N3 C3A N4 128.0(4) . . ?
N3 C3A N8 108.5(4) . . ?
N4 C3A N8 123.5(4) . . ?
C5 N4 C3A 116.0(4) . . ?
N4 C5 C6 122.6(4) . . ?
N4 C5 C51 117.0(4) . . ?
C6 C5 C51 120.4(4) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 N8 114.8(4) . . ?
C6 C7 C71 125.5(4) . . ?
N8 C7 C71 119.7(4) . . ?
N1 N8 C3A 110.0(3) . . ?
N1 N8 C7 128.5(4) . . ?
C3A N8 C7 121.5(4) . . ?
C52 C51 C53 109.9(5) . . ?
C52 C51 C54 108.5(4) . . ?
C53 C51 C54 108.9(5) . . ?
C52 C51 C5 108.7(4) . . ?
C53 C51 C5 110.5(4) . . ?
C54 C51 C5 110.2(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C74 C71 C7 109.2(4) . . ?
C74 C71 C72 109.8(5) . . ?
C7 C71 C72 108.8(4) . . ?
C74 C71 C73 109.6(5) . . ?
C7 C71 C73 109.3(4) . . ?
C72 C71 C73 110.2(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C12 N11 N18 101.7(4) . . ?
N11 C12 N13 116.5(4) . . ?
N11 C12 H12A 121.8 . . ?
N13 C12 H12A 121.8 . . ?
C13A N13 C12 103.6(4) . . ?
C13A N13 Ru1 132.0(3) . . ?
C12 N13 Ru1 124.4(3) . . ?
N14 C13A N13 128.5(4) . . ?
N14 C13A N18 123.3(4) . . ?
N13 C13A N18 108.2(4) . . ?
C15 N14 C13A 115.7(4) . . ?
N14 C15 C16 122.0(4) . . ?
N14 C15 C151 116.9(4) . . ?
C16 C15 C151 121.2(4) . . ?
C17 C16 C15 122.9(4) . . ?
C17 C16 H16A 118.6 . . ?
C15 C16 H16A 118.6 . . ?
C16 C17 N18 113.9(4) . . ?
C16 C17 C171 126.4(4) . . ?
N18 C17 C171 119.7(4) . . ?
C17 N18 N11 127.9(4) . . ?
C17 N18 C13A 122.2(4) . . ?
N11 N18 C13A 110.0(3) . . ?
C152 C151 C153 109.1(5) . . ?
C152 C151 C154 109.4(4) . . ?
C153 C151 C154 109.7(5) . . ?
C152 C151 C15 110.6(4) . . ?
C153 C151 C15 109.9(4) . . ?
C154 C151 C15 108.1(4) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C174 C171 C17 110.4(4) . . ?
C174 C171 C173 108.4(4) . . ?
C17 C171 C173 110.2(4) . . ?
C174 C171 C172 108.0(4) . . ?
C17 C171 C172 108.5(4) . . ?
C173 C171 C172 111.3(5) . . ?
C171 C172 H17A 109.5 . . ?
C171 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C171 C173 H17D 109.5 . . ?
C171 C173 H17E 109.5 . . ?
H17D C173 H17E 109.5 . . ?
C171 C173 H17F 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C171 C174 H17G 109.5 . . ?
C171 C174 H17H 109.5 . . ?
H17G C174 H17H 109.5 . . ?
C171 C174 H17I 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
O21 S1 C23 105.5(3) . . ?
O21 S1 C22 105.6(3) . . ?
C23 S1 C22 97.1(3) . . ?
O21 S1 Ru1 118.93(17) . . ?
C23 S1 Ru1 114.4(2) . . ?
C22 S1 Ru1 112.74(19) . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O22 S2 C24 105.2(3) . . ?
O22 S2 C25 107.6(3) . . ?
C24 S2 C25 99.5(3) . . ?
O22 S2 Ru1 119.17(18) . . ?
C24 S2 Ru1 111.66(19) . . ?
C25 S2 Ru1 111.7(2) . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O94 C93 O94 109.0(17) . 2_655 ?
O94 C93 H93A 109.5 . . ?
O94 C93 H93A 109.1 2_655 . ?
O94 C93 H93B 112.6 . . ?
O94 C93 H93B 4.0 2_655 . ?
H93A C93 H93B 108.7 . . ?
O94 C93 H93C 107.0 . . ?
O94 C93 H93C 112.7 2_655 . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O94 C93 H93B 4.0(9) . 2_655 ?
O94 C93 H93B 112.6(9) 2_655 2_655 ?
H93A C93 H93B 106.2 . 2_655 ?
H93B C93 H93B 116.3 . 2_655 ?
H93C C93 H93B 106.5 . 2_655 ?
C93 O94 H94O 109.5 . . ?
C93 O94 H93B 7.1(15) . 2_655 ?
H94O O94 H93B 111.2 . 2_655 ?
O91 C92 H92A 110.2 . . ?
O91 C92 H92B 108.4 . . ?
H92A C92 H92B 109.5 . . ?
O91 C92 H92C 109.7 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C92 O91 H91O 109.5 . . ?

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
N8 N1 C2 N3 0.0(5) . . . . ?
N1 C2 N3 C3A -0.6(5) . . . . ?
N1 C2 N3 Ru1 -171.9(3) . . . . ?
C2 N3 C3A N4 179.2(4) . . . . ?
Ru1 N3 C3A N4 -10.7(7) . . . . ?
C2 N3 C3A N8 0.9(5) . . . . ?
Ru1 N3 C3A N8 171.1(3) . . . . ?
N3 C3A N4 C5 178.9(4) . . . . ?
N8 C3A N4 C5 -3.1(6) . . . . ?
C3A N4 C5 C6 1.2(6) . . . . ?
C3A N4 C5 C51 -178.6(4) . . . . ?
N4 C5 C6 C7 0.8(7) . . . . ?
C51 C5 C6 C7 -179.4(5) . . . . ?
C5 C6 C7 N8 -0.9(7) . . . . ?
C5 C6 C7 C71 176.9(5) . . . . ?
C2 N1 N8 C3A 0.6(4) . . . . ?
C2 N1 N8 C7 177.9(4) . . . . ?
N3 C3A N8 N1 -1.0(5) . . . . ?
N4 C3A N8 N1 -179.4(4) . . . . ?
N3 C3A N8 C7 -178.6(4) . . . . ?
N4 C3A N8 C7 3.1(6) . . . . ?
C6 C7 N8 N1 -178.0(4) . . . . ?
C71 C7 N8 N1 4.1(7) . . . . ?
C6 C7 N8 C3A -0.9(6) . . . . ?
C71 C7 N8 C3A -178.8(4) . . . . ?
N4 C5 C51 C52 106.4(5) . . . . ?
C6 C5 C51 C52 -73.4(6) . . . . ?
N4 C5 C51 C53 -14.3(6) . . . . ?
C6 C5 C51 C53 165.9(5) . . . . ?
N4 C5 C51 C54 -134.8(5) . . . . ?
C6 C5 C51 C54 45.4(6) . . . . ?
C6 C7 C71 C74 0.3(8) . . . . ?
N8 C7 C71 C74 177.9(5) . . . . ?
C6 C7 C71 C72 -119.5(5) . . . . ?
N8 C7 C71 C72 58.1(6) . . . . ?
C6 C7 C71 C73 120.1(6) . . . . ?
N8 C7 C71 C73 -62.2(6) . . . . ?
N18 N11 C12 N13 0.7(6) . . . . ?
N11 C12 N13 C13A -1.1(6) . . . . ?
N11 C12 N13 Ru1 179.6(3) . . . . ?
C12 N13 C13A N14 -177.6(5) . . . . ?
Ru1 N13 C13A N14 1.7(7) . . . . ?
C12 N13 C13A N18 0.9(5) . . . . ?
Ru1 N13 C13A N18 -179.8(3) . . . . ?
N13 C13A N14 C15 -179.2(4) . . . . ?
N18 C13A N14 C15 2.4(6) . . . . ?
C13A N14 C15 C16 -0.7(6) . . . . ?
C13A N14 C15 C151 -178.6(4) . . . . ?
N14 C15 C16 C17 -1.0(7) . . . . ?
C151 C15 C16 C17 176.7(4) . . . . ?
C15 C16 C17 N18 1.1(6) . . . . ?
C15 C16 C17 C171 -177.2(4) . . . . ?
C16 C17 N18 N11 180.0(4) . . . . ?
C171 C17 N18 N11 -1.6(7) . . . . ?
C16 C17 N18 C13A 0.5(6) . . . . ?
C171 C17 N18 C13A 178.9(4) . . . . ?
C12 N11 N18 C17 -179.5(4) . . . . ?
C12 N11 N18 C13A 0.0(5) . . . . ?
N14 C13A N18 C17 -2.4(7) . . . . ?
N13 C13A N18 C17 178.9(4) . . . . ?
N14 C13A N18 N11 178.0(4) . . . . ?
N13 C13A N18 N11 -0.6(5) . . . . ?
N14 C15 C151 C152 -6.9(6) . . . . ?
C16 C15 C151 C152 175.2(4) . . . . ?
N14 C15 C151 C153 -127.4(5) . . . . ?
C16 C15 C151 C153 54.7(6) . . . . ?
N14 C15 C151 C154 112.8(5) . . . . ?
C16 C15 C151 C154 -65.0(6) . . . . ?
C16 C17 C171 C174 1.6(7) . . . . ?
N18 C17 C171 C174 -176.6(4) . . . . ?
C16 C17 C171 C173 121.3(5) . . . . ?
N18 C17 C171 C173 -56.9(6) . . . . ?
C16 C17 C171 C172 -116.6(5) . . . . ?
N18 C17 C171 C172 65.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A Cl1 0.93 2.79 3.231(5) 110.5 . yes
C22 H22C N4 0.96 2.65 3.440(7) 139.6 . yes
C23 H23A Cl1 0.96 2.75 3.390(6) 124.5 . yes
C23 H23B O22 0.96 2.44 3.145(8) 129.9 . yes
C24 H24A Cl2 0.96 2.59 3.259(6) 127.0 . yes
O94 H94O O21 0.82 2.50 3.309(11) 170.0 5_665 yes

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_e1378a
_database_code_depnum_ccdc_archive 'CCDC 1874388'
loop_
_audit_author_name
_audit_author_address
'Marzena Fandzloch'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H36 Cl2 N8 O2 Ru S2'
_chemical_formula_sum            'C22 H36 Cl2 N8 O2 Ru S2'
_chemical_formula_weight         680.68

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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   8.7701(7)
_cell_length_b                   21.7923(15)
_cell_length_c                   15.5674(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.426(7)
_cell_angle_gamma                90
_cell_volume                     2935.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2313
_cell_measurement_theta_min      2.3280
_cell_measurement_theta_max      22.2630

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean 8.2564
_diffrn_reflns_number            10137
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         28.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.664
_diffrn_reflns_point_group_measured_fraction_full 0.765
_reflns_number_total             4957
_reflns_number_gt                3200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.461
_reflns_Friedel_fraction_max     0.420
_reflns_Friedel_fraction_full    0.530

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 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)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 830 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4957
_refine_ls_number_parameters     354
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.010
_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 0.67312(16) 0.62765(4) 0.59961(9) 0.0444(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4856(4) 0.67710(15) 0.6761(2) 0.0595(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8697(5) 0.6478(2) 0.7236(3) 0.0685(11) Uani 1 1 d . . . . .
N1 N 0.7635(15) 0.8191(5) 0.5655(7) 0.065(3) Uani 1 1 d . . . . .
C2 C 0.7525(15) 0.7662(6) 0.6061(8) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.763922 0.763370 0.666397 0.065 Uiso 1 1 calc R U . . .
N3 N 0.7236(12) 0.7167(5) 0.5536(6) 0.047(2) Uani 1 1 d . . . . .
C3A C 0.7182(14) 0.7385(6) 0.4749(8) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.6930(12) 0.7114(5) 0.3961(7) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.6949(15) 0.7456(6) 0.3274(8) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.7288(15) 0.8093(6) 0.3347(8) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.735009 0.831379 0.284343 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7519(18) 0.8382(6) 0.4098(10) 0.061(4) Uani 1 1 d . . . . .
N8 N 0.7430(12) 0.8016(5) 0.4820(6) 0.050(3) Uani 1 1 d . . . . .
C9 C 0.665(2) 0.7157(6) 0.2376(9) 0.069(4) Uani 1 1 d . . . . .
H9A H 0.600161 0.742835 0.197971 0.082 Uiso 1 1 calc R U . . .
H9B H 0.763009 0.711763 0.216745 0.082 Uiso 1 1 calc R U . . .
C10 C 0.590(2) 0.6539(7) 0.2339(10) 0.074(4) Uani 1 1 d . . . . .
H10A H 0.576110 0.638793 0.175244 0.089 Uiso 1 1 calc R U . . .
H10B H 0.654724 0.626119 0.271477 0.089 Uiso 1 1 calc R U . . .
H10C H 0.491522 0.657259 0.252662 0.089 Uiso 1 1 calc R U . . .
C11 C 0.779(2) 0.9047(7) 0.4257(13) 0.095(6) Uani 1 1 d . . . . .
H11A H 0.852365 0.909885 0.478915 0.114 Uiso 1 1 calc R U . . .
H11B H 0.824773 0.921700 0.378314 0.114 Uiso 1 1 calc R U . . .
C12 C 0.638(3) 0.9393(8) 0.4331(17) 0.127(8) Uani 1 1 d . . . . .
H12A H 0.663569 0.981781 0.443259 0.152 Uiso 1 1 calc R U . . .
H12B H 0.565544 0.935251 0.380082 0.152 Uiso 1 1 calc R U . . .
H12C H 0.593161 0.923426 0.480770 0.152 Uiso 1 1 calc R U . . .
N21 N 0.3638(14) 0.5683(5) 0.3713(7) 0.061(3) Uani 1 1 d . . . . .
C22 C 0.4745(17) 0.5653(6) 0.4400(9) 0.065(4) Uani 1 1 d . . . . .
H22A H 0.530802 0.529393 0.453348 0.077 Uiso 1 1 calc R U . . .
N23 N 0.5031(14) 0.6160(5) 0.4902(8) 0.050(3) Uani 1 1 d . . . . .
C23A C 0.4036(16) 0.6564(6) 0.4499(8) 0.050(3) Uani 1 1 d . . . . .
N24 N 0.3762(13) 0.7147(5) 0.4693(7) 0.056(3) Uani 1 1 d . . . . .
C25 C 0.2672(18) 0.7443(7) 0.4154(10) 0.067(4) Uani 1 1 d . . . . .
C26 C 0.1773(18) 0.7143(9) 0.3434(10) 0.075(5) Uani 1 1 d . . . . .
H26A H 0.098263 0.735959 0.309262 0.090 Uiso 1 1 calc R U . . .
C27 C 0.2022(18) 0.6568(9) 0.3232(9) 0.067(4) Uani 1 1 d . . . . .
N28 N 0.3164(12) 0.6274(5) 0.3783(6) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.235(3) 0.8097(8) 0.4328(12) 0.110(7) Uani 1 1 d D . . . .
H29A H 0.126143 0.815502 0.430178 0.132 Uiso 0.66(4) 1 d R U P A 1
H29B H 0.268123 0.834383 0.388128 0.132 Uiso 0.66(4) 1 d R U P A 1
C30 C 0.315(5) 0.8318(15) 0.5209(17) 0.16(2) Uani 0.66(4) 1 d D U P A 1
H30A H 0.289849 0.873778 0.530921 0.190 Uiso 0.66(4) 1 d R U P A 1
H30B H 0.424638 0.828125 0.522261 0.190 Uiso 0.66(4) 1 d R U P A 1
H30C H 0.284409 0.806337 0.565335 0.190 Uiso 0.66(4) 1 d R U P A 1
H29C H 0.170817 0.828958 0.381182 0.190 Uiso 0.34(4) 1 d R U P A 2
H29D H 0.326707 0.833709 0.444722 0.190 Uiso 0.34(4) 1 d R U P A 2
C30B C 0.140(7) 0.818(3) 0.505(4) 0.14(3) Uani 0.34(4) 1 d D U P A 2
H30D H 0.135475 0.860236 0.520301 0.174 Uiso 0.34(4) 1 d R U P A 2
H30E H 0.192664 0.795054 0.553950 0.174 Uiso 0.34(4) 1 d R U P A 2
H30F H 0.037200 0.801964 0.488788 0.174 Uiso 0.34(4) 1 d R U P A 2
C31 C 0.119(2) 0.6216(10) 0.2487(10) 0.094(6) Uani 1 1 d D . . . .
H31A H 0.189834 0.595342 0.225399 0.113 Uiso 0.60(3) 1 d R U P B 1
H31B H 0.074974 0.649623 0.203780 0.113 Uiso 0.60(3) 1 d R U P B 1
C32 C -0.009(3) 0.5828(11) 0.2757(14) 0.072(10) Uani 0.60(3) 1 d D . P B 1
H32A H -0.061734 0.560555 0.226435 0.087 Uiso 0.60(3) 1 d R U P B 1
H32B H 0.035269 0.554411 0.320006 0.087 Uiso 0.60(3) 1 d R U P B 1
H32C H -0.080566 0.609156 0.298201 0.087 Uiso 0.60(3) 1 d R U P B 1
H31C H 0.184942 0.623313 0.203734 0.087 Uiso 0.40(3) 1 d R U P B 2
H31D H 0.121929 0.578804 0.267014 0.087 Uiso 0.40(3) 1 d R U P B 2
C32B C -0.045(3) 0.630(3) 0.200(3) 0.13(3) Uani 0.40(3) 1 d D . P B 2
H32D H -0.065454 0.599530 0.154753 0.161 Uiso 0.40(3) 1 d R U P B 2
H32E H -0.118052 0.624863 0.239503 0.161 Uiso 0.40(3) 1 d R U P B 2
H32F H -0.054219 0.669948 0.175401 0.161 Uiso 0.40(3) 1 d R U P B 2
S1 S 0.6048(4) 0.53789(15) 0.6534(2) 0.0546(9) Uani 1 1 d . . . . .
O1 O 0.6496(14) 0.4812(4) 0.6125(8) 0.076(3) Uani 1 1 d . . . . .
C41 C 0.4021(17) 0.5317(7) 0.6510(10) 0.080(5) Uani 1 1 d . . . . .
H41A H 0.365314 0.567633 0.676935 0.096 Uiso 1 1 calc R U . . .
H41B H 0.351108 0.528267 0.591709 0.096 Uiso 1 1 calc R U . . .
H41C H 0.380281 0.496018 0.682944 0.096 Uiso 1 1 calc R U . . .
C42 C 0.661(2) 0.5307(8) 0.7674(9) 0.086(5) Uani 1 1 d . . . . .
H42A H 0.632320 0.567311 0.795369 0.104 Uiso 1 1 calc R U . . .
H42B H 0.609148 0.496073 0.787735 0.104 Uiso 1 1 calc R U . . .
H42C H 0.770371 0.524986 0.780829 0.104 Uiso 1 1 calc R U . . .
S2 S 0.8561(4) 0.58502(17) 0.5336(2) 0.0592(9) Uani 1 1 d . . . . .
O2 O 0.8119(12) 0.5557(5) 0.4483(6) 0.079(3) Uani 1 1 d . . . . .
C43 C 0.9714(19) 0.5309(8) 0.6027(12) 0.089(6) Uani 1 1 d . . . . .
H43A H 1.002400 0.548681 0.659314 0.107 Uiso 1 1 calc R U . . .
H43B H 0.912003 0.494499 0.607798 0.107 Uiso 1 1 calc R U . . .
H43C H 1.061445 0.520681 0.577999 0.107 Uiso 1 1 calc R U . . .
C44 C 1.0057(19) 0.6375(7) 0.5210(12) 0.085(5) Uani 1 1 d . . . . .
H44A H 1.039435 0.658231 0.575217 0.102 Uiso 1 1 calc R U . . .
H44B H 1.090972 0.615587 0.504097 0.102 Uiso 1 1 calc R U . . .
H44C H 0.967519 0.667031 0.476975 0.102 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N23 2.087(13) . ?
Ru1 N3 2.140(10) . ?
Ru1 S2 2.243(4) . ?
Ru1 S1 2.248(3) . ?
Ru1 Cl2 2.408(4) . ?
Ru1 Cl1 2.434(3) . ?
N1 C2 1.325(16) . ?
N1 N8 1.337(14) . ?
C2 N3 1.351(15) . ?
C2 H2A 0.9300 . ?
N3 C3A 1.307(14) . ?
C3A N4 1.347(14) . ?
C3A N8 1.395(15) . ?
N4 C5 1.305(14) . ?
C5 C6 1.420(17) . ?
C5 C9 1.526(17) . ?
C6 C7 1.315(18) . ?
C6 H6A 0.9300 . ?
C7 N8 1.391(16) . ?
C7 C11 1.48(2) . ?
C9 C10 1.494(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.47(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N21 C22 1.323(17) . ?
N21 N28 1.364(15) . ?
C22 N23 1.354(16) . ?
C22 H22A 0.9300 . ?
N23 C23A 1.324(17) . ?
C23A N24 1.336(16) . ?
C23A N28 1.395(15) . ?
N24 C25 1.332(17) . ?
C25 C26 1.42(2) . ?
C25 C29 1.48(2) . ?
C26 C27 1.32(2) . ?
C26 H26A 0.9300 . ?
C27 N28 1.366(18) . ?
C27 C31 1.48(2) . ?
C29 C30 1.513(6) . ?
C29 C30B 1.516(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9963 . ?
C29 H29D 0.9505 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31 C32 1.514(6) . ?
C31 C32B 1.518(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9808 . ?
C31 H31D 0.9737 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
S1 O1 1.473(9) . ?
S1 C42 1.768(14) . ?
S1 C41 1.777(15) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
S2 O2 1.469(10) . ?
S2 C44 1.775(14) . ?
S2 C43 1.792(15) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
N23 Ru1 N3 89.8(4) . . ?
N23 Ru1 S2 92.6(3) . . ?
N3 Ru1 S2 91.1(3) . . ?
N23 Ru1 S1 90.0(3) . . ?
N3 Ru1 S1 175.2(3) . . ?
S2 Ru1 S1 93.70(13) . . ?
N23 Ru1 Cl2 176.4(3) . . ?
N3 Ru1 Cl2 86.7(3) . . ?
S2 Ru1 Cl2 88.31(15) . . ?
S1 Ru1 Cl2 93.39(14) . . ?
N23 Ru1 Cl1 90.2(3) . . ?
N3 Ru1 Cl1 87.4(3) . . ?
S2 Ru1 Cl1 176.89(15) . . ?
S1 Ru1 Cl1 87.73(12) . . ?
Cl2 Ru1 Cl1 88.85(14) . . ?
C2 N1 N8 102.0(10) . . ?
N1 C2 N3 115.3(11) . . ?
N1 C2 H2A 122.4 . . ?
N3 C2 H2A 122.4 . . ?
C3A N3 C2 104.6(10) . . ?
C3A N3 Ru1 131.6(8) . . ?
C2 N3 Ru1 123.4(8) . . ?
N3 C3A N4 132.1(11) . . ?
N3 C3A N8 107.5(11) . . ?
N4 C3A N8 120.3(11) . . ?
C5 N4 C3A 118.3(10) . . ?
N4 C5 C6 121.5(12) . . ?
N4 C5 C9 118.9(11) . . ?
C6 C5 C9 119.6(11) . . ?
C7 C6 C5 122.7(13) . . ?
C7 C6 H6A 118.6 . . ?
C5 C6 H6A 118.6 . . ?
C6 C7 N8 115.0(12) . . ?
C6 C7 C11 127.9(14) . . ?
N8 C7 C11 117.1(13) . . ?
N1 N8 C7 127.2(11) . . ?
N1 N8 C3A 110.6(10) . . ?
C7 N8 C3A 122.0(11) . . ?
C10 C9 C5 115.4(12) . . ?
C10 C9 H9A 108.4 . . ?
C5 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C5 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 113.7(15) . . ?
C12 C11 H11A 108.8 . . ?
C7 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 N21 N28 100.1(11) . . ?
N21 C22 N23 117.9(14) . . ?
N21 C22 H22A 121.0 . . ?
N23 C22 H22A 121.0 . . ?
C23A N23 C22 103.0(12) . . ?
C23A N23 Ru1 129.3(9) . . ?
C22 N23 Ru1 127.6(10) . . ?
N23 C23A N24 130.9(13) . . ?
N23 C23A N28 108.0(11) . . ?
N24 C23A N28 121.0(13) . . ?
C25 N24 C23A 117.1(12) . . ?
N24 C25 C26 121.5(14) . . ?
N24 C25 C29 119.2(14) . . ?
C26 C25 C29 119.3(15) . . ?
C27 C26 C25 122.3(15) . . ?
C27 C26 H26A 118.9 . . ?
C25 C26 H26A 118.9 . . ?
C26 C27 N28 115.3(14) . . ?
C26 C27 C31 126.8(17) . . ?
N28 C27 C31 117.9(16) . . ?
N21 N28 C27 126.4(12) . . ?
N21 N28 C23A 111.0(11) . . ?
C27 N28 C23A 122.6(12) . . ?
C25 C29 C30 113.5(17) . . ?
C25 C29 C30B 113(3) . . ?
C25 C29 H29A 109.6 . . ?
C30 C29 H29A 107.8 . . ?
C25 C29 H29B 108.6 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 108.1 . . ?
C25 C29 H29C 110.9 . . ?
C30B C29 H29C 103.9 . . ?
C25 C29 H29D 112.8 . . ?
C30B C29 H29D 109.9 . . ?
H29C C29 H29D 105.9 . . ?
C29 C30 H30A 111.5 . . ?
C29 C30 H30B 107.9 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.0 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30B H30D 110.3 . . ?
C29 C30B H30E 106.2 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 111.9 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C27 C31 C32 111.4(16) . . ?
C27 C31 C32B 129(3) . . ?
C27 C31 H31A 109.6 . . ?
C32 C31 H31A 109.1 . . ?
C27 C31 H31B 109.1 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.1 . . ?
C27 C31 H31C 105.3 . . ?
C32B C31 H31C 105.3 . . ?
C27 C31 H31D 106.2 . . ?
C32B C31 H31D 103.6 . . ?
H31C C31 H31D 104.7 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.0 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32B H32D 109.6 . . ?
C31 C32B H32E 110.4 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 108.4 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O1 S1 C42 108.1(8) . . ?
O1 S1 C41 105.3(7) . . ?
C42 S1 C41 97.2(8) . . ?
O1 S1 Ru1 117.6(4) . . ?
C42 S1 Ru1 113.8(6) . . ?
C41 S1 Ru1 112.6(5) . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S1 C42 H42A 109.5 . . ?
S1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 S2 C44 105.7(8) . . ?
O2 S2 C43 107.2(8) . . ?
C44 S2 C43 97.8(9) . . ?
O2 S2 Ru1 119.5(4) . . ?
C44 S2 Ru1 112.4(6) . . ?
C43 S2 Ru1 111.9(6) . . ?
S2 C43 H43A 109.5 . . ?
S2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S2 C44 H44A 109.5 . . ?
S2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
N8 N1 C2 N3 -1.2(15) . . . . ?
N1 C2 N3 C3A 1.1(15) . . . . ?
N1 C2 N3 Ru1 -172.4(9) . . . . ?
C2 N3 C3A N4 -179.8(14) . . . . ?
Ru1 N3 C3A N4 -7(2) . . . . ?
C2 N3 C3A N8 -0.5(13) . . . . ?
Ru1 N3 C3A N8 172.2(8) . . . . ?
N3 C3A N4 C5 -179.8(14) . . . . ?
N8 C3A N4 C5 1.0(18) . . . . ?
C3A N4 C5 C6 2.7(19) . . . . ?
C3A N4 C5 C9 -179.4(12) . . . . ?
N4 C5 C6 C7 -4(2) . . . . ?
C9 C5 C6 C7 178.3(14) . . . . ?
C5 C6 C7 N8 1(2) . . . . ?
C5 C6 C7 C11 -176.1(16) . . . . ?
C2 N1 N8 C7 -176.0(13) . . . . ?
C2 N1 N8 C3A 0.8(14) . . . . ?
C6 C7 N8 N1 179.1(13) . . . . ?
C11 C7 N8 N1 -4(2) . . . . ?
C6 C7 N8 C3A 3(2) . . . . ?
C11 C7 N8 C3A -179.9(13) . . . . ?
N3 C3A N8 N1 -0.2(15) . . . . ?
N4 C3A N8 N1 179.2(11) . . . . ?
N3 C3A N8 C7 176.8(12) . . . . ?
N4 C3A N8 C7 -3.8(19) . . . . ?
N4 C5 C9 C10 18(2) . . . . ?
C6 C5 C9 C10 -164.3(14) . . . . ?
C6 C7 C11 C12 95(2) . . . . ?
N8 C7 C11 C12 -82(2) . . . . ?
N28 N21 C22 N23 0.0(15) . . . . ?
N21 C22 N23 C23A -1.1(16) . . . . ?
N21 C22 N23 Ru1 -177.7(9) . . . . ?
C22 N23 C23A N24 179.2(14) . . . . ?
Ru1 N23 C23A N24 -4(2) . . . . ?
C22 N23 C23A N28 1.6(13) . . . . ?
Ru1 N23 C23A N28 178.1(8) . . . . ?
N23 C23A N24 C25 179.9(14) . . . . ?
N28 C23A N24 C25 -2.8(18) . . . . ?
C23A N24 C25 C26 4(2) . . . . ?
C23A N24 C25 C29 -178.3(15) . . . . ?
N24 C25 C26 C27 -4(2) . . . . ?
C29 C25 C26 C27 178.4(17) . . . . ?
C25 C26 C27 N28 2(2) . . . . ?
C25 C26 C27 C31 -178.4(14) . . . . ?
C22 N21 N28 C27 179.6(12) . . . . ?
C22 N21 N28 C23A 1.1(13) . . . . ?
C26 C27 N28 N21 -179.8(13) . . . . ?
C31 C27 N28 N21 1(2) . . . . ?
C26 C27 N28 C23A -1(2) . . . . ?
C31 C27 N28 C23A 179.3(12) . . . . ?
N23 C23A N28 N21 -1.8(14) . . . . ?
N24 C23A N28 N21 -179.7(11) . . . . ?
N23 C23A N28 C27 179.6(11) . . . . ?
N24 C23A N28 C27 1.7(19) . . . . ?
N24 C25 C29 C30 -10(3) . . . . ?
C26 C25 C29 C30 168(3) . . . . ?
N24 C25 C29 C30B -77(4) . . . . ?
C26 C25 C29 C30B 101(4) . . . . ?
C26 C27 C31 C32 -97(2) . . . . ?
N28 C27 C31 C32 83(2) . . . . ?
C26 C27 C31 C32B -27(4) . . . . ?
N28 C27 C31 C32B 152(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A Cl2 0.93 2.78 3.233(14) 111.0 . yes
C2 H2A Cl2 0.93 2.78 3.233(14) 111.0 . yes
C6 H6A Cl1 0.93 2.99 3.617(13) 126.4 4_564 yes
C26 H26A Cl1 0.93 2.86 3.712(16) 152.4 4_464 yes
C29 H29B^a Cl2 0.96 2.87 3.76(2) 153.5 4_464 yes
C31 H31C^b N1 0.98 2.68 3.55(2) 148.4 4_464 yes
C41 H41A Cl1 0.96 2.61 3.260(16) 125.4 . yes
C43 H43A Cl2 0.96 2.72 3.371(18) 125.7 . yes
C43 H43B O1 0.96 2.33 3.05(2) 131.0 . yes
C44 H44A Cl2 0.96 2.95 3.556(18) 121.9 . yes

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_e637a
_database_code_depnum_ccdc_archive 'CCDC 1874389'
loop_
_audit_author_name
_audit_author_address
'Marzena Fandzloch'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2018-10-21 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H32 Cl2 N4 O3 Ru S3), C H4 O'
_chemical_formula_sum            'C16.50 H34 Cl2 N4 O3.50 Ru S3'
_chemical_formula_weight         612.62

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

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

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

_cell_length_a                   14.7951(4)
_cell_length_b                   11.7116(3)
_cell_length_c                   15.5540(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.289(3)
_cell_angle_gamma                90
_cell_volume                     2599.74(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10845
_cell_measurement_theta_min      2.1989
_cell_measurement_theta_max      28.0388

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    1.076
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean 8.2564
_diffrn_reflns_number            16524
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         28.130
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5694
_reflns_number_gt                4748
_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       'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_data_reduction        'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 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)+(0.0485P)²+1.4096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5694
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.56219(2) 0.23609(2) -0.14133(2) 0.02443(7) Uani 1 1 d . . . . .
Cl1 Cl 0.51658(5) 0.04021(6) -0.12231(5) 0.04428(17) Uani 1 1 d . . . . .
Cl2 Cl 0.46032(5) 0.22547(7) -0.29020(5) 0.04202(17) Uani 1 1 d . . . . .
N1 N 0.32906(16) 0.24240(19) -0.02489(16) 0.0356(5) Uani 1 1 d . . . . .
C2 C 0.41259(18) 0.2180(2) -0.03407(18) 0.0332(6) Uani 1 1 d . . . . .
H2A H 0.4504 0.1623 0.0002 0.040 Uiso 1 1 calc R U . . .
N3 N 0.44042(14) 0.27947(18) -0.09711(14) 0.0287(4) Uani 1 1 d . . . . .
C3A C 0.36757(16) 0.3488(2) -0.13085(16) 0.0282(5) Uani 1 1 d . . . . .
N4 N 0.35888(14) 0.43105(18) -0.19194(14) 0.0322(5) Uani 1 1 d . . . . .
C5 C 0.27923(18) 0.4902(2) -0.20956(18) 0.0358(6) Uani 1 1 d . . . . .
C51 C 0.2703(2) 0.5889(3) -0.2721(2) 0.0480(7) Uani 1 1 d . . . . .
H51A H 0.2103 0.6244 -0.2794 0.058 Uiso 1 1 calc R U . . .
H51B H 0.3190 0.6433 -0.2482 0.058 Uiso 1 1 calc R U . . .
H51C H 0.2760 0.5623 -0.3288 0.058 Uiso 1 1 calc R U . . .
C6 C 0.20679(18) 0.4660(3) -0.1689(2) 0.0427(7) Uani 1 1 d . . . . .
H6A H 0.1512 0.5072 -0.1857 0.051 Uiso 1 1 calc R U . . .
C7 C 0.21648(18) 0.3837(3) -0.1056(2) 0.0394(6) Uani 1 1 d . . . . .
C71 C 0.1494(2) 0.3530(3) -0.0525(3) 0.0580(9) Uani 1 1 d . . . . .
H71A H 0.1602 0.2740 -0.0338 0.070 Uiso 1 1 calc R U . . .
H71B H 0.1633 0.3996 0.0009 0.070 Uiso 1 1 calc R U . . .
C72 C 0.0485(2) 0.3668(4) -0.0990(3) 0.0727(12) Uani 1 1 d . . . . .
H72A H 0.0378 0.4466 -0.1177 0.087 Uiso 1 1 calc R U . . .
C73 C 0.0202(4) 0.2924(4) -0.1814(4) 0.110(2) Uani 1 1 d . . . . .
H73A H -0.0452 0.3032 -0.2099 0.132 Uiso 1 1 calc R U . . .
H73B H 0.0564 0.3131 -0.2220 0.132 Uiso 1 1 calc R U . . .
H73C H 0.0315 0.2137 -0.1647 0.132 Uiso 1 1 calc R U . . .
C74 C -0.0127(3) 0.3397(6) -0.0382(4) 0.129(2) Uani 1 1 d . . . . .
H74A H -0.0773 0.3494 -0.0700 0.154 Uiso 1 1 calc R U . . .
H74B H -0.0022 0.2622 -0.0179 0.154 Uiso 1 1 calc R U . . .
H74C H 0.0024 0.3903 0.0121 0.154 Uiso 1 1 calc R U . . .
N8 N 0.30004(14) 0.32649(18) -0.08758(14) 0.0310(5) Uani 1 1 d . . . . .
S1 S 0.60255(4) 0.41930(6) -0.15981(5) 0.03394(15) Uani 1 1 d . . . . .
O11 O 0.70433(13) 0.44197(19) -0.14407(15) 0.0504(5) Uani 1 1 d . . . . .
C11 C 0.5644(2) 0.5179(3) -0.0895(2) 0.0487(8) Uani 1 1 d . . . . .
H11A H 0.4984 0.5082 -0.0962 0.058 Uiso 1 1 calc R U . . .
H11B H 0.5979 0.5043 -0.0286 0.058 Uiso 1 1 calc R U . . .
H11C H 0.5762 0.5945 -0.1058 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5486(2) 0.4794(3) -0.2652(2) 0.0542(8) Uani 1 1 d . . . . .
H12A H 0.4821 0.4673 -0.2790 0.065 Uiso 1 1 calc R U . . .
H12B H 0.5612 0.5599 -0.2639 0.065 Uiso 1 1 calc R U . . .
H12C H 0.5730 0.4438 -0.3099 0.065 Uiso 1 1 calc R U . . .
S2 S 0.65087(5) 0.24275(6) 0.00364(5) 0.03624(16) Uani 1 1 d . . . . .
O21 O 0.60913(16) 0.3113(3) 0.06302(15) 0.0636(7) Uani 1 1 d . . . . .
C21 C 0.6768(3) 0.1066(3) 0.0548(2) 0.0639(10) Uani 1 1 d . . . . .
H21A H 0.7042 0.0588 0.0184 0.077 Uiso 1 1 calc R U . . .
H21B H 0.7200 0.1155 0.1125 0.077 Uiso 1 1 calc R U . . .
H21C H 0.6201 0.0721 0.0613 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7681(2) 0.2924(3) 0.0208(2) 0.0565(9) Uani 1 1 d . . . . .
H22A H 0.7985 0.2502 -0.0166 0.068 Uiso 1 1 calc R U . . .
H22B H 0.7675 0.3721 0.0061 0.068 Uiso 1 1 calc R U . . .
H22C H 0.8016 0.2818 0.0821 0.068 Uiso 1 1 calc R U . . .
S3 S 0.67889(4) 0.16105(6) -0.19644(5) 0.03870(17) Uani 1 1 d . . . . .
O31 O 0.76778(15) 0.1282(3) -0.13258(17) 0.0729(8) Uani 1 1 d . . . . .
C31 C 0.6393(3) 0.0383(3) -0.2622(3) 0.0724(12) Uani 1 1 d . . . . .
H31A H 0.5812 0.0552 -0.3052 0.087 Uiso 1 1 calc R U . . .
H31B H 0.6852 0.0162 -0.2926 0.087 Uiso 1 1 calc R U . . .
H31C H 0.6300 -0.0231 -0.2245 0.087 Uiso 1 1 calc R U . . .
C32 C 0.7095(3) 0.2431(3) -0.2797(3) 0.0710(12) Uani 1 1 d . . . . .
H32A H 0.6536 0.2666 -0.3232 0.085 Uiso 1 1 calc R U . . .
H32B H 0.7440 0.3092 -0.2531 0.085 Uiso 1 1 calc R U . . .
H32C H 0.7474 0.1980 -0.3082 0.085 Uiso 1 1 calc R U . . .
O91 O 0.6585(10) 0.4234(8) -0.4536(6) 0.201(7) Uani 0.5 1 d D . P . .
H91A H 0.6960 0.4653 -0.4197 0.241 Uiso 0.5 1 calc R U P . .
C92 C 0.5790(10) 0.4902(14) -0.5028(10) 0.243(15) Uani 0.5 1 d D . P . .
H92A H 0.5908 0.5182 -0.5568 0.292 Uiso 0.5 1 d R U P . .
H92B H 0.5696 0.5534 -0.4669 0.292 Uiso 0.5 1 d R U P . .
H92C H 0.5239 0.4431 -0.5171 0.292 Uiso 0.5 1 d R U 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
Ru1 N3 2.152(2) . ?
Ru1 S1 2.2658(7) . ?
Ru1 S2 2.2917(7) . ?
Ru1 S3 2.2954(7) . ?
Ru1 Cl2 2.4099(7) . ?
Ru1 Cl1 2.4312(7) . ?
N1 C2 1.312(3) . ?
N1 N8 1.373(3) . ?
C2 N3 1.365(3) . ?
C2 H2A 0.9300 . ?
N3 C3A 1.341(3) . ?
C3A N4 1.335(3) . ?
C3A N8 1.369(3) . ?
N4 C5 1.332(3) . ?
C5 C6 1.410(4) . ?
C5 C51 1.493(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C6 C7 1.357(4) . ?
C6 H6A 0.9300 . ?
C7 N8 1.369(3) . ?
C7 C71 1.492(4) . ?
C71 C72 1.486(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C74 1.505(6) . ?
C72 C73 1.515(7) . ?
C72 H72A 0.9800 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
S1 O11 1.4845(19) . ?
S1 C12 1.769(3) . ?
S1 C11 1.782(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
S2 O21 1.476(2) . ?
S2 C21 1.778(4) . ?
S2 C22 1.782(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
S3 O31 1.475(2) . ?
S3 C32 1.765(4) . ?
S3 C31 1.773(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O91 C92 1.451(5) . ?
O91 H91A 0.8200 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?

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 S1 95.04(6) . . ?
N3 Ru1 S2 89.30(6) . . ?
S1 Ru1 S2 89.48(3) . . ?
N3 Ru1 S3 170.19(6) . . ?
S1 Ru1 S3 93.78(3) . . ?
S2 Ru1 S3 95.08(3) . . ?
N3 Ru1 Cl2 87.43(6) . . ?
S1 Ru1 Cl2 92.63(3) . . ?
S2 Ru1 Cl2 176.25(3) . . ?
S3 Ru1 Cl2 87.87(3) . . ?
N3 Ru1 Cl1 84.33(6) . . ?
S1 Ru1 Cl1 179.20(3) . . ?
S2 Ru1 Cl1 91.01(3) . . ?
S3 Ru1 Cl1 86.81(3) . . ?
Cl2 Ru1 Cl1 86.84(3) . . ?
C2 N1 N8 101.9(2) . . ?
N1 C2 N3 115.7(2) . . ?
N1 C2 H2A 122.1 . . ?
N3 C2 H2A 122.1 . . ?
C3A N3 C2 103.7(2) . . ?
C3A N3 Ru1 132.23(17) . . ?
C2 N3 Ru1 122.80(17) . . ?
N4 C3A N3 129.2(2) . . ?
N4 C3A N8 122.8(2) . . ?
N3 C3A N8 107.9(2) . . ?
C5 N4 C3A 115.8(2) . . ?
N4 C5 C6 122.6(3) . . ?
N4 C5 C51 117.2(3) . . ?
C6 C5 C51 120.1(3) . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 N8 114.4(2) . . ?
C6 C7 C71 127.9(3) . . ?
N8 C7 C71 117.7(3) . . ?
C72 C71 C7 115.7(3) . . ?
C72 C71 H71A 108.3 . . ?
C7 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
C7 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 C74 111.4(4) . . ?
C71 C72 C73 111.5(3) . . ?
C74 C72 C73 109.5(4) . . ?
C71 C72 H72A 108.1 . . ?
C74 C72 H72A 108.1 . . ?
C73 C72 H72A 108.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C3A N8 C7 122.9(2) . . ?
C3A N8 N1 110.7(2) . . ?
C7 N8 N1 126.4(2) . . ?
O11 S1 C12 105.79(15) . . ?
O11 S1 C11 104.76(14) . . ?
C12 S1 C11 99.90(17) . . ?
O11 S1 Ru1 115.99(9) . . ?
C12 S1 Ru1 115.14(12) . . ?
C11 S1 Ru1 113.53(11) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O21 S2 C21 106.48(18) . . ?
O21 S2 C22 106.27(16) . . ?
C21 S2 C22 98.02(17) . . ?
O21 S2 Ru1 114.12(9) . . ?
C21 S2 Ru1 114.20(13) . . ?
C22 S2 Ru1 116.14(12) . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O31 S3 C32 106.3(2) . . ?
O31 S3 C31 106.12(18) . . ?
C32 S3 C31 97.3(2) . . ?
O31 S3 Ru1 118.25(11) . . ?
C32 S3 Ru1 115.42(13) . . ?
C31 S3 Ru1 111.06(12) . . ?
S3 C31 H31A 109.5 . . ?
S3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S3 C32 H32A 109.5 . . ?
S3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C92 O91 H91A 109.5 . . ?
O91 C92 H92A 109.7 . . ?
O91 C92 H92B 109.3 . . ?
H92A C92 H92B 109.5 . . ?
O91 C92 H92C 109.4 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

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
N8 N1 C2 N3 0.3(3) . . . . ?
N1 C2 N3 C3A -0.1(3) . . . . ?
N1 C2 N3 Ru1 -168.79(18) . . . . ?
C2 N3 C3A N4 176.5(3) . . . . ?
Ru1 N3 C3A N4 -16.4(4) . . . . ?
C2 N3 C3A N8 -0.1(3) . . . . ?
Ru1 N3 C3A N8 166.99(17) . . . . ?
N3 C3A N4 C5 -176.9(2) . . . . ?
N8 C3A N4 C5 -0.8(4) . . . . ?
C3A N4 C5 C6 -2.0(4) . . . . ?
C3A N4 C5 C51 175.2(2) . . . . ?
N4 C5 C6 C7 3.4(4) . . . . ?
C51 C5 C6 C7 -173.8(3) . . . . ?
C5 C6 C7 N8 -1.6(4) . . . . ?
C5 C6 C7 C71 175.8(3) . . . . ?
C6 C7 C71 C72 32.9(5) . . . . ?
N8 C7 C71 C72 -149.6(3) . . . . ?
C7 C71 C72 C74 -176.9(4) . . . . ?
C7 C71 C72 C73 60.5(5) . . . . ?
N4 C3A N8 C7 2.4(4) . . . . ?
N3 C3A N8 C7 179.3(2) . . . . ?
N4 C3A N8 N1 -176.6(2) . . . . ?
N3 C3A N8 N1 0.3(3) . . . . ?
C6 C7 N8 C3A -1.1(4) . . . . ?
C71 C7 N8 C3A -178.8(3) . . . . ?
C6 C7 N8 N1 177.8(3) . . . . ?
C71 C7 N8 N1 0.0(4) . . . . ?
C2 N1 N8 C3A -0.3(3) . . . . ?
C2 N1 N8 C7 -179.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C71 H71A O91 0.97 2.63 3.571(9) 163.5 4_566
C11 H11A N4 0.96 2.38 3.204(4) 143.3 .
C11 H11B O21 0.96 2.65 3.331(4) 127.9 .
C12 H12A N4 0.96 2.58 3.344(4) 137.0 .
C21 H21C Cl1 0.96 2.78 3.718(4) 165.7 3_655
C22 H22A O31 0.96 2.25 3.063(5) 141.7 .
C22 H22B O11 0.96 2.42 3.043(4) 122.4 .
C22 H22C Cl2 0.96 2.65 3.516(3) 150.8 4_666
C31 H31A Cl2 0.96 2.73 3.376(4) 125.3 .
C31 H31B O11 0.96 2.29 3.245(4) 172.8 2_644
C31 H31C Cl1 0.96 2.70 3.181(4) 111.4 .
C32 H32B O11 0.96 2.48 3.157(5) 127.2 .
O91 H91A O31 0.82 2.09 2.823(8) 149.1 2_654
C92 H92B O31 0.96 2.64 3.110(14) 110.3 2_654

_refine_diff_density_max         1.007
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.101

_shelxl_version_number           2014-3

