# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_complex
_database_code_depnum_ccdc_archive 'CCDC 2017460'
loop_
_audit_author_name
_audit_author_address
'Reza Kia'
;Chemistry Department, Sharif University of Technology, Tehran, Iran
Iran
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C36 H40 Cl3 N3 O Ru, C2 H6 O S [+ solvent]
;

_chemical_formula_sum            'C38 H46 Cl3 N3 O2 Ru S'
_chemical_formula_weight         816.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.2664(1)
_cell_length_b                   25.5555(2)
_cell_length_c                   14.0136(1)
_cell_angle_alpha                90
_cell_angle_beta                 95.385(1)
_cell_angle_gamma                90
_cell_volume                     4373.51(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18709
_cell_measurement_theta_min      3.6110
_cell_measurement_theta_max      73.0030

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   0.68975
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.283
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            34889
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.609
_diffrn_reflns_theta_max         73.105
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8702
_reflns_number_gt                8253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43'
_computing_data_reduction        'CrysAlisPro 1.171.38.43'
_computing_structure_solution    OLEX2
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0003P)²+32.7881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8702
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_restrained_S_all      1.288
_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
C1 C 0.2557(4) 0.4313(2) 0.2824(4) 0.0165(10) Uani 1 1 d . . . . .
C2 C 0.2483(4) 0.4206(2) 0.1831(4) 0.0177(10) Uani 1 1 d . . . . .
C3 C 0.2398(5) 0.4636(2) 0.1218(4) 0.0282(13) Uani 1 1 d . . . . .
H3 H 0.234650 0.458085 0.055945 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2388(5) 0.5146(2) 0.1566(5) 0.0328(14) Uani 1 1 d . . . . .
H4 H 0.234359 0.542681 0.114254 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2443(5) 0.5231(2) 0.2527(5) 0.0316(14) Uani 1 1 d . . . . .
H5 H 0.241900 0.557274 0.275155 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2536(4) 0.4819(2) 0.3189(4) 0.0224(11) Uani 1 1 d . . . . .
C7 C 0.3683(4) 0.37152(19) 0.3739(4) 0.0149(10) Uani 1 1 d . . . . .
C8 C 0.4767(4) 0.3870(2) 0.3480(4) 0.0180(10) Uani 1 1 d . . . . .
C9 C 0.5158(5) 0.4217(2) 0.2836(4) 0.0228(11) Uani 1 1 d . . . . .
H9 H 0.467967 0.442795 0.245185 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6286(5) 0.4244(2) 0.2773(4) 0.0278(13) Uani 1 1 d . . . . .
H10 H 0.654981 0.447651 0.233857 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7026(4) 0.3939(2) 0.3332(4) 0.0257(12) Uani 1 1 d . . . . .
H11 H 0.777033 0.396762 0.326465 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6656(4) 0.3586(2) 0.4002(4) 0.0200(11) Uani 1 1 d . . . . .
C13 C 0.7308(4) 0.3248(2) 0.4626(4) 0.0267(13) Uani 1 1 d . . . . .
H13 H 0.806579 0.325235 0.462668 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6821(5) 0.2913(2) 0.5230(4) 0.0273(12) Uani 1 1 d . . . . .
H14 H 0.726667 0.269527 0.562960 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5671(4) 0.2886(2) 0.5271(4) 0.0219(11) Uani 1 1 d . . . . .
H15 H 0.536384 0.265370 0.568144 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5023(4) 0.3216(2) 0.4679(4) 0.0161(10) Uani 1 1 d . . . . .
C17 C 0.3843(4) 0.32982(19) 0.4489(3) 0.0140(9) Uani 1 1 d . . . . .
C18 C 0.5517(4) 0.35578(19) 0.4063(4) 0.0155(10) Uani 1 1 d . . . . .
C19 C 0.3166(4) 0.2805(2) 0.5731(4) 0.0186(10) Uani 1 1 d . . . . .
C20 C 0.3522(4) 0.3050(2) 0.6594(4) 0.0242(12) Uani 1 1 d . . . . .
C21 C 0.3704(5) 0.2744(3) 0.7407(4) 0.0335(15) Uani 1 1 d . . . . .
H21 H 0.392890 0.290163 0.799082 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3555(5) 0.2202(3) 0.7367(5) 0.0365(16) Uani 1 1 d . . . . .
H22 H 0.368624 0.200078 0.791770 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3214(5) 0.1970(3) 0.6508(5) 0.0322(14) Uani 1 1 d . . . . .
H23 H 0.312301 0.160887 0.648431 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2998(4) 0.2262(2) 0.5665(4) 0.0222(11) Uani 1 1 d . . . . .
C25 C 0.2637(5) 0.4945(2) 0.4256(5) 0.0295(13) Uani 1 1 d . . . . .
H25 H 0.272045 0.461456 0.460990 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1615(6) 0.5226(3) 0.4560(6) 0.0414(16) Uani 1 1 d . . . . .
H26A H 0.152742 0.555472 0.423128 0.062 Uiso 1 1 calc R U . . .
H26B H 0.169982 0.528505 0.523894 0.062 Uiso 1 1 calc R U . . .
H26C H 0.098077 0.501198 0.439833 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3667(6) 0.5277(3) 0.4518(6) 0.0451(18) Uani 1 1 d . . . . .
H27A H 0.430045 0.509141 0.434791 0.068 Uiso 1 1 calc R U . . .
H27B H 0.373865 0.534520 0.519482 0.068 Uiso 1 1 calc R U . . .
H27C H 0.360393 0.560279 0.417529 0.068 Uiso 1 1 calc R U . . .
C28 C 0.2478(4) 0.3658(2) 0.1414(4) 0.0229(11) Uani 1 1 d . . . . .
H28 H 0.264317 0.340825 0.193835 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1331(5) 0.3538(3) 0.0926(5) 0.0319(14) Uani 1 1 d . . . . .
H29A H 0.114532 0.378979 0.042913 0.048 Uiso 1 1 calc R U . . .
H29B H 0.080549 0.355490 0.139129 0.048 Uiso 1 1 calc R U . . .
H29C H 0.132520 0.319323 0.065211 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3333(5) 0.3594(3) 0.0692(4) 0.0336(14) Uani 1 1 d . . . . .
H30A H 0.315665 0.382326 0.015705 0.050 Uiso 1 1 calc R U . . .
H30B H 0.333278 0.323847 0.047256 0.050 Uiso 1 1 calc R U . . .
H30C H 0.404414 0.368105 0.099548 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3744(5) 0.3638(3) 0.6722(5) 0.0340(14) Uani 1 1 d . . . . .
H31 H 0.356449 0.381419 0.610620 0.041 Uiso 1 1 calc R U . . .
C32 C 0.3026(6) 0.3867(3) 0.7460(5) 0.050(2) Uani 1 1 d . . . . .
H32A H 0.321887 0.370846 0.807352 0.075 Uiso 1 1 calc R U . . .
H32B H 0.226986 0.379866 0.726043 0.075 Uiso 1 1 calc R U . . .
H32C H 0.314189 0.423840 0.750774 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4951(6) 0.3746(3) 0.7066(5) 0.0468(18) Uani 1 1 d . . . . .
H33A H 0.507464 0.411679 0.709347 0.070 Uiso 1 1 calc R U . . .
H33B H 0.541186 0.359054 0.662712 0.070 Uiso 1 1 calc R U . . .
H33C H 0.511864 0.359774 0.769206 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2711(5) 0.1978(2) 0.4734(5) 0.0309(14) Uani 1 1 d . . . . .
H34 H 0.253723 0.223775 0.422766 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1722(6) 0.1613(3) 0.4774(7) 0.051(2) Uani 1 1 d . . . . .
H35A H 0.192448 0.132072 0.518438 0.077 Uiso 1 1 calc R U . . .
H35B H 0.149021 0.148827 0.414130 0.077 Uiso 1 1 calc R U . . .
H35C H 0.113231 0.180052 0.502290 0.077 Uiso 1 1 calc R U . . .
C36 C 0.3690(6) 0.1653(3) 0.4478(5) 0.0398(16) Uani 1 1 d . . . . .
H36A H 0.428707 0.188207 0.437114 0.060 Uiso 1 1 calc R U . . .
H36B H 0.348627 0.145539 0.390663 0.060 Uiso 1 1 calc R U . . .
H36C H 0.390999 0.141863 0.499529 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4370(8) 0.1751(3) 0.2050(6) 0.056(2) Uani 1 1 d . . . . .
H37A H 0.472589 0.163759 0.265419 0.083 Uiso 1 1 calc R U . . .
H37B H 0.476639 0.162177 0.153977 0.083 Uiso 1 1 calc R U . . .
H37C H 0.363525 0.161778 0.197571 0.083 Uiso 1 1 calc R U . . .
C38 C 0.5760(6) 0.2564(5) 0.2270(7) 0.075(3) Uani 1 1 d . . . . .
H38A H 0.588252 0.293389 0.233955 0.112 Uiso 1 1 calc R U . . .
H38B H 0.614726 0.243411 0.175505 0.112 Uiso 1 1 calc R U . . .
H38C H 0.602016 0.239022 0.285490 0.112 Uiso 1 1 calc R U . . .
N1 N 0.2698(3) 0.38770(16) 0.3497(3) 0.0138(8) Uani 1 1 d . . . . .
N2 N 0.2997(3) 0.31200(16) 0.4860(3) 0.0148(8) Uani 1 1 d . . . . .
N3 N 0.1487(3) 0.29307(17) 0.3153(3) 0.0170(9) Uani 1 1 d . . . . .
O1 O 0.1343(3) 0.26135(17) 0.2612(3) 0.0287(9) Uani 1 1 d . . . . .
O2 O 0.3790(3) 0.26355(17) 0.2859(3) 0.0322(10) Uani 1 1 d . . . . .
Cl1 Cl 0.13854(11) 0.39523(6) 0.53778(10) 0.0271(3) Uani 1 1 d . . . . .
Cl2 Cl 0.00717(10) 0.38742(5) 0.32789(10) 0.0226(3) Uani 1 1 d . . . . .
Cl3 Cl 0.02836(10) 0.28444(5) 0.47945(10) 0.0244(3) Uani 1 1 d . . . . .
Ru1 Ru 0.15238(3) 0.34030(2) 0.40875(3) 0.01334(10) Uani 1 1 d . . . . .
S1 S 0.43389(12) 0.24432(6) 0.20140(11) 0.0291(3) 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
C1 C6 1.392(7) . ?
C1 C2 1.413(7) . ?
C1 N1 1.459(6) . ?
C2 C3 1.392(7) . ?
C2 C28 1.517(8) . ?
C3 C4 1.391(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(8) . ?
C5 H5 0.9300 . ?
C6 C25 1.523(8) . ?
C7 N1 1.292(6) . ?
C7 C8 1.465(7) . ?
C7 C17 1.497(7) . ?
C8 C9 1.384(7) . ?
C8 C18 1.416(7) . ?
C9 C10 1.396(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(8) . ?
C11 H11 0.9300 . ?
C12 C18 1.410(7) . ?
C12 C13 1.421(8) . ?
C13 C14 1.378(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.419(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(7) . ?
C15 H15 0.9300 . ?
C16 C18 1.405(7) . ?
C16 C17 1.462(6) . ?
C17 N2 1.286(6) . ?
C19 C20 1.395(8) . ?
C19 C24 1.404(8) . ?
C19 N2 1.461(6) . ?
C20 C21 1.382(8) . ?
C20 C31 1.537(9) . ?
C21 C22 1.396(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(8) . ?
C23 H23 0.9300 . ?
C24 C34 1.505(9) . ?
C25 C27 1.538(9) . ?
C25 C26 1.538(9) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C30 1.532(8) . ?
C28 C29 1.537(8) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.535(9) . ?
C31 C33 1.538(9) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.530(9) . ?
C34 C35 1.537(9) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 S1 1.770(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 S1 1.774(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 Ru1 2.110(4) . ?
N2 Ru1 2.144(4) . ?
N3 O1 1.113(6) . ?
N3 Ru1 1.779(5) . ?
O2 S1 1.500(4) . ?
Cl1 Ru1 2.3078(14) . ?
Cl2 Ru1 2.3512(12) . ?
Cl3 Ru1 2.3698(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.7(5) . . ?
C6 C1 N1 118.5(5) . . ?
C2 C1 N1 118.8(4) . . ?
C3 C2 C1 116.7(5) . . ?
C3 C2 C28 119.6(5) . . ?
C1 C2 C28 123.8(4) . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.9(6) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.3(5) . . ?
C1 C6 C25 123.7(5) . . ?
C5 C6 C25 119.1(5) . . ?
N1 C7 C8 134.2(5) . . ?
N1 C7 C17 118.0(4) . . ?
C8 C7 C17 107.7(4) . . ?
C9 C8 C18 119.4(5) . . ?
C9 C8 C7 135.4(5) . . ?
C18 C8 C7 105.1(4) . . ?
C8 C9 C10 118.6(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 122.6(5) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C18 117.1(5) . . ?
C11 C12 C13 127.1(5) . . ?
C18 C12 C13 115.8(5) . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 123.0(5) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 117.6(5) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C15 C16 C18 119.5(5) . . ?
C15 C16 C17 134.5(5) . . ?
C18 C16 C17 106.0(4) . . ?
N2 C17 C16 134.2(5) . . ?
N2 C17 C7 118.6(4) . . ?
C16 C17 C7 107.0(4) . . ?
C16 C18 C12 123.7(5) . . ?
C16 C18 C8 114.2(4) . . ?
C12 C18 C8 122.0(5) . . ?
C20 C19 C24 122.1(5) . . ?
C20 C19 N2 119.0(5) . . ?
C24 C19 N2 118.8(5) . . ?
C21 C20 C19 118.3(6) . . ?
C21 C20 C31 116.3(6) . . ?
C19 C20 C31 125.3(5) . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.8(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 117.1(6) . . ?
C23 C24 C34 119.0(5) . . ?
C19 C24 C34 123.6(5) . . ?
C6 C25 C27 109.9(5) . . ?
C6 C25 C26 112.2(5) . . ?
C27 C25 C26 110.4(5) . . ?
C6 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 C30 112.0(5) . . ?
C2 C28 C29 109.1(5) . . ?
C30 C28 C29 109.8(5) . . ?
C2 C28 H28 108.6 . . ?
C30 C28 H28 108.6 . . ?
C29 C28 H28 108.6 . . ?
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 . . ?
C32 C31 C20 110.2(6) . . ?
C32 C31 C33 108.5(6) . . ?
C20 C31 C33 111.5(6) . . ?
C32 C31 H31 108.9 . . ?
C20 C31 H31 108.9 . . ?
C33 C31 H31 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 C36 109.9(5) . . ?
C24 C34 C35 112.5(6) . . ?
C36 C34 C35 108.6(6) . . ?
C24 C34 H34 108.6 . . ?
C36 C34 H34 108.6 . . ?
C35 C34 H34 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S1 C37 H37A 109.5 . . ?
S1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 N1 C1 117.7(4) . . ?
C7 N1 Ru1 111.7(3) . . ?
C1 N1 Ru1 130.4(3) . . ?
C17 N2 C19 118.5(4) . . ?
C17 N2 Ru1 110.5(3) . . ?
C19 N2 Ru1 130.9(3) . . ?
O1 N3 Ru1 171.1(4) . . ?
N3 Ru1 N1 94.13(17) . . ?
N3 Ru1 N2 96.04(17) . . ?
N1 Ru1 N2 79.48(16) . . ?
N3 Ru1 Cl1 172.33(14) . . ?
N1 Ru1 Cl1 93.51(12) . . ?
N2 Ru1 Cl1 85.99(12) . . ?
N3 Ru1 Cl2 91.53(14) . . ?
N1 Ru1 Cl2 91.78(11) . . ?
N2 Ru1 Cl2 168.81(12) . . ?
Cl1 Ru1 Cl2 87.59(5) . . ?
N3 Ru1 Cl3 85.75(14) . . ?
N1 Ru1 Cl3 176.90(12) . . ?
N2 Ru1 Cl3 97.44(12) . . ?
Cl1 Ru1 Cl3 86.65(5) . . ?
Cl2 Ru1 Cl3 91.32(5) . . ?
O2 S1 C37 108.4(3) . . ?
O2 S1 C38 106.8(3) . . ?
C37 S1 C38 98.6(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
C6 C1 C2 C3 0.7(8) . . . . ?
N1 C1 C2 C3 -177.2(4) . . . . ?
C6 C1 C2 C28 -178.6(5) . . . . ?
N1 C1 C2 C28 3.5(7) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C28 C2 C3 C4 179.4(5) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C3 C4 C5 C6 1.5(10) . . . . ?
C2 C1 C6 C5 -0.3(8) . . . . ?
N1 C1 C6 C5 177.5(5) . . . . ?
C2 C1 C6 C25 -178.8(5) . . . . ?
N1 C1 C6 C25 -0.9(8) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C4 C5 C6 C25 177.7(6) . . . . ?
N1 C7 C8 C9 -5.7(11) . . . . ?
C17 C7 C8 C9 178.3(6) . . . . ?
N1 C7 C8 C18 175.6(6) . . . . ?
C17 C7 C8 C18 -0.4(5) . . . . ?
C18 C8 C9 C10 0.7(8) . . . . ?
C7 C8 C9 C10 -177.9(6) . . . . ?
C8 C9 C10 C11 -0.2(9) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C18 0.6(8) . . . . ?
C10 C11 C12 C13 -179.9(6) . . . . ?
C11 C12 C13 C14 -178.4(6) . . . . ?
C18 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C14 C15 C16 C18 0.5(8) . . . . ?
C14 C15 C16 C17 178.1(6) . . . . ?
C15 C16 C17 N2 6.3(11) . . . . ?
C18 C16 C17 N2 -175.8(6) . . . . ?
C15 C16 C17 C7 -178.8(6) . . . . ?
C18 C16 C17 C7 -1.0(5) . . . . ?
N1 C7 C17 N2 -0.1(7) . . . . ?
C8 C7 C17 N2 176.7(4) . . . . ?
N1 C7 C17 C16 -175.9(4) . . . . ?
C8 C7 C17 C16 0.9(5) . . . . ?
C15 C16 C18 C12 0.4(8) . . . . ?
C17 C16 C18 C12 -177.9(5) . . . . ?
C15 C16 C18 C8 179.0(5) . . . . ?
C17 C16 C18 C8 0.8(6) . . . . ?
C11 C12 C18 C16 178.4(5) . . . . ?
C13 C12 C18 C16 -1.1(8) . . . . ?
C11 C12 C18 C8 -0.1(8) . . . . ?
C13 C12 C18 C8 -179.6(5) . . . . ?
C9 C8 C18 C16 -179.2(5) . . . . ?
C7 C8 C18 C16 -0.2(6) . . . . ?
C9 C8 C18 C12 -0.5(8) . . . . ?
C7 C8 C18 C12 178.4(5) . . . . ?
C24 C19 C20 C21 -0.5(8) . . . . ?
N2 C19 C20 C21 -178.4(5) . . . . ?
C24 C19 C20 C31 178.9(5) . . . . ?
N2 C19 C20 C31 1.0(8) . . . . ?
C19 C20 C21 C22 1.1(9) . . . . ?
C31 C20 C21 C22 -178.3(6) . . . . ?
C20 C21 C22 C23 -0.6(9) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C22 C23 C24 C19 1.2(8) . . . . ?
C22 C23 C24 C34 175.3(6) . . . . ?
C20 C19 C24 C23 -0.6(8) . . . . ?
N2 C19 C24 C23 177.3(5) . . . . ?
C20 C19 C24 C34 -174.4(5) . . . . ?
N2 C19 C24 C34 3.5(8) . . . . ?
C1 C6 C25 C27 118.2(6) . . . . ?
C5 C6 C25 C27 -60.2(7) . . . . ?
C1 C6 C25 C26 -118.6(6) . . . . ?
C5 C6 C25 C26 63.0(7) . . . . ?
C3 C2 C28 C30 52.5(7) . . . . ?
C1 C2 C28 C30 -128.3(5) . . . . ?
C3 C2 C28 C29 -69.3(6) . . . . ?
C1 C2 C28 C29 109.9(6) . . . . ?
C21 C20 C31 C32 -58.9(7) . . . . ?
C19 C20 C31 C32 121.7(6) . . . . ?
C21 C20 C31 C33 61.7(7) . . . . ?
C19 C20 C31 C33 -117.7(6) . . . . ?
C23 C24 C34 C36 -65.1(7) . . . . ?
C19 C24 C34 C36 108.6(6) . . . . ?
C23 C24 C34 C35 56.0(7) . . . . ?
C19 C24 C34 C35 -130.4(6) . . . . ?
C8 C7 N1 C1 -0.6(8) . . . . ?
C17 C7 N1 C1 175.0(4) . . . . ?
C8 C7 N1 Ru1 174.6(5) . . . . ?
C17 C7 N1 Ru1 -9.7(6) . . . . ?
C6 C1 N1 C7 -92.0(6) . . . . ?
C2 C1 N1 C7 85.9(6) . . . . ?
C6 C1 N1 Ru1 93.7(5) . . . . ?
C2 C1 N1 Ru1 -88.3(5) . . . . ?
C16 C17 N2 C19 8.0(8) . . . . ?
C7 C17 N2 C19 -166.4(4) . . . . ?
C16 C17 N2 Ru1 -176.1(5) . . . . ?
C7 C17 N2 Ru1 9.6(5) . . . . ?
C20 C19 N2 C17 72.0(6) . . . . ?
C24 C19 N2 C17 -106.0(6) . . . . ?
C20 C19 N2 Ru1 -103.1(5) . . . . ?
C24 C19 N2 Ru1 78.9(6) . . . . ?

_refine_diff_density_max         1.368
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.117



