# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_solve1
_database_code_depnum_ccdc_archive 'CCDC 2105379'
loop_
_audit_author_name
_audit_author_address
'Elizabeth John'
;Kuwait University
Kuwait
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-11-10 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         ?
_chemical_formula_sum            'C38 H43 Cl2 N3 O3 Ru'
_chemical_formula_weight         761.72

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'

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

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

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

_cell_length_a                   8.8611(4)
_cell_length_b                   10.6837(5)
_cell_length_c                   19.3949(10)
_cell_angle_alpha                74.511(2)
_cell_angle_beta                 87.898(2)
_cell_angle_gamma                89.558(2)
_cell_volume                     1768.22(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      66.52

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.300
_shelx_estimated_absorpt_T_min   0.402
_shelx_estimated_absorpt_T_max   0.676
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            37958
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         66.562
_diffrn_reflns_theta_full        66.562
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6204
_reflns_number_gt                5934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+1.1519P] 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         6204
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Ru01 Ru 0.62337(2) 0.67903(2) 0.20202(2) 0.03319(7) Uani 1 1 d . . . . .
O1 O 0.57342(18) 0.89115(14) 0.14037(9) 0.0435(4) Uani 1 1 d . . . . .
N1 N 0.6425(2) 0.38646(17) 0.22849(11) 0.0422(4) Uani 1 1 d . . . . .
C1 C 0.6763(2) 0.4956(2) 0.24758(11) 0.0330(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50749(7) 0.72772(6) 0.30126(4) 0.05375(16) Uani 1 1 d . . . . .
Cl2 Cl 0.81253(7) 0.68165(6) 0.11411(3) 0.04946(15) Uani 1 1 d . . . . .
O2 O 0.8159(2) 0.9274(2) 0.23021(10) 0.0664(6) Uani 1 1 d . . . . .
N2 N 0.7832(2) 0.46415(17) 0.29716(10) 0.0387(4) Uani 1 1 d . . . . .
C2 C 0.7271(4) 0.2728(3) 0.26772(17) 0.0630(8) Uani 1 1 d . . . . .
H2A H 0.783832 0.233842 0.235078 0.076 Uiso 1 1 calc R U . . .
H2B H 0.659910 0.207989 0.297948 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5130(3) 0.3667(2) 0.18997(13) 0.0394(5) Uani 1 1 d . . . . .
N3 N 0.7501(3) 0.9358(2) 0.36212(12) 0.0544(5) Uani 1 1 d . . . . .
H3 H 0.697503 0.896784 0.337724 0.065 Uiso 1 1 calc R U . . .
O3 O 0.7367(4) 1.0222(4) 0.4552(2) 0.1356(14) Uani 1 1 d . . . . .
C3 C 0.8302(3) 0.3273(2) 0.31162(14) 0.0476(6) Uani 1 1 d . . . . .
H3A H 0.817146 0.282962 0.362092 0.057 Uiso 1 1 calc R U . . .
H3B H 0.934987 0.320463 0.296722 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9667(3) 0.6088(2) 0.32952(13) 0.0444(5) Uani 1 1 d . . . . .
C13 C 0.8326(3) 0.5378(2) 0.34452(12) 0.0398(5) Uani 1 1 d . . . . .
C12 C 0.3527(4) 0.3523(3) 0.30273(15) 0.0638(7) Uani 1 1 d . . . . .
H12A H 0.371778 0.438485 0.306485 0.096 Uiso 1 1 calc R U . . .
H12B H 0.422978 0.293011 0.330964 0.096 Uiso 1 1 calc R U . . .
H12C H 0.251582 0.326872 0.319888 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5304(3) 0.3641(2) 0.11893(13) 0.0409(5) Uani 1 1 d . . . . .
C6 C 0.4010(3) 0.3512(2) 0.08246(14) 0.0463(6) Uani 1 1 d . . . . .
H6 H 0.410790 0.350192 0.034711 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2470(3) 0.3371(2) 0.18692(14) 0.0501(6) Uani 1 1 d . . . . .
H8 H 0.152203 0.326405 0.209942 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2587(3) 0.3399(2) 0.11527(14) 0.0489(6) Uani 1 1 d . . . . .
C9 C 0.3714(3) 0.3497(2) 0.22555(13) 0.0457(6) Uani 1 1 d . . . . .
C20 C 0.9935(5) 0.7176(3) 0.50129(17) 0.0774(10) Uani 1 1 d . . . . .
H20A H 1.092458 0.753369 0.487085 0.116 Uiso 1 1 calc R U . . .
H20B H 0.997945 0.653053 0.546384 0.116 Uiso 1 1 calc R U . . .
H20C H 0.925605 0.785487 0.505978 0.116 Uiso 1 1 calc R U . . .
C21 C 0.6131(4) 0.4390(3) 0.42863(16) 0.0689(8) Uani 1 1 d . . . . .
H21A H 0.587615 0.424700 0.478677 0.103 Uiso 1 1 calc R U . . .
H21B H 0.631832 0.357160 0.418322 0.103 Uiso 1 1 calc R U . . .
H21C H 0.530950 0.482090 0.400953 0.103 Uiso 1 1 calc R U . . .
C22 C 0.4523(3) 0.6601(2) 0.15662(13) 0.0409(5) Uani 1 1 d . . . . .
H22 H 0.415421 0.577475 0.159628 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3733(2) 0.7735(2) 0.11583(12) 0.0377(5) Uani 1 1 d . . . . .
C24 C 0.2356(3) 0.7668(3) 0.08428(13) 0.0456(6) Uani 1 1 d . . . . .
H24 H 0.191232 0.686354 0.088442 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1650(3) 0.8784(3) 0.04699(15) 0.0549(7) Uani 1 1 d . . . . .
H25 H 0.073246 0.873186 0.026113 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2299(3) 0.9975(3) 0.04063(15) 0.0577(7) Uani 1 1 d . . . . .
H26 H 0.181621 1.072242 0.015098 0.069 Uiso 1 1 calc R U . . .
C27 C 0.3657(3) 1.0081(2) 0.07152(14) 0.0497(6) Uani 1 1 d . . . . .
H27 H 0.408227 1.089179 0.067509 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4368(3) 0.8962(2) 0.10841(12) 0.0375(5) Uani 1 1 d . . . . .
C29 C 0.6496(3) 1.0115(2) 0.13598(15) 0.0501(6) Uani 1 1 d . . . . .
H29A H 0.598835 1.055747 0.167847 0.060 Uiso 1 1 calc R U . . .
H29B H 0.646088 1.067180 0.087549 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8092(3) 0.9869(2) 0.15610(13) 0.0468(6) Uani 1 1 d . . . . .
H30A H 0.855787 0.930820 0.129482 0.056 Uiso 1 1 calc R U . . .
H30B H 0.864590 1.068248 0.144139 0.056 Uiso 1 1 calc R U . . .
C31 C 0.9331(3) 0.9631(2) 0.26602(14) 0.0510(6) Uani 1 1 d . . . . .
C32 C 1.0788(3) 0.9846(3) 0.23741(18) 0.0664(8) Uani 1 1 d . . . . .
H32 H 1.101896 0.976159 0.191704 0.080 Uiso 1 1 calc R U . . .
C33 C 1.1901(4) 1.0187(3) 0.2773(2) 0.0777(10) Uani 1 1 d . . . . .
H33 H 1.288859 1.031718 0.258936 0.093 Uiso 1 1 calc R U . . .
C34 C 1.1540(4) 1.0332(3) 0.3441(2) 0.0769(10) Uani 1 1 d . . . . .
H34 H 1.228510 1.058613 0.370155 0.092 Uiso 1 1 calc R U . . .
C35 C 1.0098(4) 1.0108(3) 0.37325(17) 0.0642(8) Uani 1 1 d . . . . .
H35 H 0.987368 1.021509 0.418548 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8968(3) 0.9720(2) 0.33475(14) 0.0493(6) Uani 1 1 d . . . . .
C37 C 0.6813(4) 0.9541(3) 0.4211(2) 0.0750(9) Uani 1 1 d . . . . .
C38 C 0.5344(5) 0.8830(5) 0.4425(2) 0.1041(14) Uani 1 1 d . . . . .
H38A H 0.498294 0.893835 0.487775 0.156 Uiso 1 1 calc R U . . .
H38B H 0.549385 0.792275 0.446386 0.156 Uiso 1 1 calc R U . . .
H38C H 0.461541 0.917264 0.406866 0.156 Uiso 1 1 calc R U . . .
C10 C 0.6834(3) 0.3776(3) 0.08113(15) 0.0532(6) Uani 1 1 d . . . . .
H10A H 0.732542 0.454280 0.086207 0.080 Uiso 1 1 calc R U . . .
H10B H 0.671637 0.384396 0.031263 0.080 Uiso 1 1 calc R U . . .
H10C H 0.743499 0.302814 0.101853 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1183(3) 0.3322(4) 0.07474(18) 0.0729(9) Uani 1 1 d . . . . .
H11A H 0.070709 0.249238 0.094128 0.109 Uiso 1 1 calc R U . . .
H11B H 0.145247 0.342804 0.025120 0.109 Uiso 1 1 calc R U . . .
H11C H 0.049624 0.399824 0.079206 0.109 Uiso 1 1 calc R U . . .
C15 C 1.0165(3) 0.6674(2) 0.38137(15) 0.0526(7) Uani 1 1 d . . . . .
H15 H 1.105440 0.715569 0.372234 0.063 Uiso 1 1 calc R U . . .
C16 C 0.9378(4) 0.6558(3) 0.44526(15) 0.0573(7) Uani 1 1 d . . . . .
C17 C 0.8066(4) 0.5828(3) 0.45851(14) 0.0583(7) Uani 1 1 d . . . . .
H17 H 0.753060 0.574118 0.501688 0.070 Uiso 1 1 calc R U . . .
C19 C 1.0589(3) 0.6225(3) 0.26140(16) 0.0587(7) Uani 1 1 d . . . . .
H19A H 1.023205 0.695510 0.225172 0.088 Uiso 1 1 calc R U . . .
H19B H 1.049563 0.545005 0.245786 0.088 Uiso 1 1 calc R U . . .
H19C H 1.162995 0.635903 0.269675 0.088 Uiso 1 1 calc R U . . .
C18 C 0.7523(3) 0.5222(3) 0.40979(13) 0.0495(6) 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
Ru01 C22 1.820(2) . ?
Ru01 C1 1.983(2) . ?
Ru01 O1 2.3103(14) . ?
Ru01 Cl1 2.3264(6) . ?
Ru01 Cl2 2.3415(6) . ?
O1 C28 1.374(3) . ?
O1 C29 1.438(3) . ?
N1 C1 1.353(3) . ?
N1 C4 1.439(3) . ?
N1 C2 1.466(3) . ?
C1 N2 1.350(3) . ?
O2 C31 1.382(3) . ?
O2 C30 1.411(3) . ?
N2 C13 1.441(3) . ?
N2 C3 1.473(3) . ?
C2 C3 1.493(4) . ?
C4 C5 1.388(3) . ?
C4 C9 1.398(3) . ?
N3 C37 1.336(4) . ?
N3 C36 1.403(4) . ?
O3 C37 1.222(4) . ?
C14 C13 1.393(3) . ?
C14 C15 1.404(4) . ?
C14 C19 1.501(4) . ?
C13 C18 1.400(4) . ?
C12 C9 1.507(4) . ?
C5 C6 1.396(3) . ?
C5 C10 1.506(4) . ?
C6 C7 1.383(4) . ?
C8 C7 1.382(4) . ?
C8 C9 1.383(4) . ?
C7 C11 1.510(4) . ?
C20 C16 1.512(4) . ?
C21 C18 1.502(4) . ?
C22 C23 1.448(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.401(3) . ?
C24 C25 1.378(4) . ?
C25 C26 1.373(4) . ?
C26 C27 1.382(4) . ?
C27 C28 1.380(3) . ?
C29 C30 1.484(4) . ?
C31 C32 1.382(4) . ?
C31 C36 1.388(4) . ?
C32 C33 1.385(4) . ?
C33 C34 1.371(5) . ?
C34 C35 1.374(5) . ?
C35 C36 1.400(4) . ?
C37 C38 1.500(5) . ?
C15 C16 1.376(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.381(4) . ?

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
C22 Ru01 C1 101.55(9) . . ?
C22 Ru01 O1 78.30(8) . . ?
C1 Ru01 O1 175.11(7) . . ?
C22 Ru01 Cl1 97.43(8) . . ?
C1 Ru01 Cl1 98.32(6) . . ?
O1 Ru01 Cl1 86.53(5) . . ?
C22 Ru01 Cl2 102.51(8) . . ?
C1 Ru01 Cl2 88.47(6) . . ?
O1 Ru01 Cl2 86.80(5) . . ?
Cl1 Ru01 Cl2 157.21(2) . . ?
C28 O1 C29 118.17(17) . . ?
C28 O1 Ru01 109.29(12) . . ?
C29 O1 Ru01 132.25(14) . . ?
C1 N1 C4 126.41(18) . . ?
C1 N1 C2 112.83(19) . . ?
C4 N1 C2 118.78(19) . . ?
N2 C1 N1 107.40(18) . . ?
N2 C1 Ru01 121.55(15) . . ?
N1 C1 Ru01 129.86(16) . . ?
C31 O2 C30 117.37(19) . . ?
C1 N2 C13 128.31(18) . . ?
C1 N2 C3 112.69(18) . . ?
C13 N2 C3 117.91(18) . . ?
N1 C2 C3 103.5(2) . . ?
C5 C4 C9 121.4(2) . . ?
C5 C4 N1 119.9(2) . . ?
C9 C4 N1 118.7(2) . . ?
C37 N3 C36 128.5(3) . . ?
N2 C3 C2 103.31(18) . . ?
C13 C14 C15 117.7(2) . . ?
C13 C14 C19 122.6(2) . . ?
C15 C14 C19 119.7(2) . . ?
C14 C13 C18 121.3(2) . . ?
C14 C13 N2 120.5(2) . . ?
C18 C13 N2 117.7(2) . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 C10 121.6(2) . . ?
C6 C5 C10 120.4(2) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C8 C9 122.3(2) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C11 120.1(3) . . ?
C6 C7 C11 121.8(3) . . ?
C8 C9 C4 118.1(2) . . ?
C8 C9 C12 120.5(2) . . ?
C4 C9 C12 121.3(2) . . ?
C23 C22 Ru01 120.15(17) . . ?
C24 C23 C28 118.2(2) . . ?
C24 C23 C22 123.2(2) . . ?
C28 C23 C22 118.6(2) . . ?
C25 C24 C23 120.5(2) . . ?
C26 C25 C24 120.1(2) . . ?
C25 C26 C27 121.1(2) . . ?
C28 C27 C26 118.7(2) . . ?
O1 C28 C27 125.4(2) . . ?
O1 C28 C23 113.22(18) . . ?
C27 C28 C23 121.4(2) . . ?
O1 C29 C30 110.4(2) . . ?
O2 C30 C29 109.9(2) . . ?
O2 C31 C32 123.2(3) . . ?
O2 C31 C36 115.4(2) . . ?
C32 C31 C36 121.3(3) . . ?
C31 C32 C33 119.5(3) . . ?
C34 C33 C32 119.7(3) . . ?
C33 C34 C35 121.2(3) . . ?
C34 C35 C36 120.0(3) . . ?
C31 C36 C35 118.2(3) . . ?
C31 C36 N3 117.4(2) . . ?
C35 C36 N3 124.3(3) . . ?
O3 C37 N3 121.8(3) . . ?
O3 C37 C38 123.3(3) . . ?
N3 C37 C38 114.9(3) . . ?
C16 C15 C14 122.1(3) . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 C20 121.7(3) . . ?
C17 C16 C20 119.9(3) . . ?
C18 C17 C16 122.2(3) . . ?
C17 C18 C13 118.3(3) . . ?
C17 C18 C21 119.8(3) . . ?
C13 C18 C21 121.9(2) . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_solved_sq
_database_code_depnum_ccdc_archive 'CCDC 2105381'
loop_
_audit_author_name
_audit_author_address
'Elizabeth John'
;Kuwait University
Kuwait
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-11-10 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         ?
_chemical_formula_sum            'C37 H43 Cl2 N3 O3 Ru S'
_chemical_formula_weight         781.77

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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   28.6420(5)
_cell_length_b                   28.6420(5)
_cell_length_c                   24.4463(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17368.0(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9340
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      66.30

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             7272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.362
_shelx_estimated_absorpt_T_min   0.445
_shelx_estimated_absorpt_T_max   0.565
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            61572
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.538
_diffrn_reflns_theta_max         67.121
_diffrn_reflns_theta_full        67.121
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.874
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.874
_reflns_number_total             6025
_reflns_number_gt                4870
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+70.3252P] 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         6025
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_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 0.49739(2) 0.48413(2) 0.71640(2) 0.05070(15) Uani 1 1 d . . . . .
S1 S 0.48977(9) 0.30747(8) 0.65471(11) 0.1008(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44906(5) 0.43562(5) 0.63791(6) 0.0637(3) Uani 1 1 d . . . . .
O1 O 0.45612(16) 0.40220(14) 0.75892(17) 0.0663(10) Uani 1 1 d . . . . .
N1 N 0.52972(17) 0.59869(16) 0.6809(2) 0.0627(11) Uani 1 1 d . . . . .
C1 C 0.53645(17) 0.55568(19) 0.6799(2) 0.0529(11) Uani 1 1 d . . . . .
Cl2 Cl 0.55834(6) 0.51301(6) 0.78942(6) 0.0757(4) Uani 1 1 d . . . . .
O2 O 0.5264(3) 0.2918(3) 0.6760(4) 0.134(3) Uani 1 1 d . . . . .
N2 N 0.58049(17) 0.5684(2) 0.6494(2) 0.0666(12) Uani 1 1 d . . . . .
C2 C 0.5693(2) 0.6436(3) 0.6471(3) 0.0826(19) Uani 1 1 d . . . . .
H2A H 0.587213 0.676821 0.667924 0.099 Uiso 1 1 calc R U . . .
H2B H 0.552342 0.648934 0.615198 0.099 Uiso 1 1 calc R U . . .
N3 N 0.5088(3) 0.3670(3) 0.6779(3) 0.0977(18) Uani 1 1 d . . . . .
H3 H 0.508654 0.390504 0.656041 0.117 Uiso 1 1 calc R U . . .
O3 O 0.4820(4) 0.3092(3) 0.5976(3) 0.135(3) Uani 1 1 d . . . . .
C3 C 0.6083(3) 0.6248(3) 0.6309(4) 0.090(2) Uani 1 1 d . . . . .
H3A H 0.614096 0.627214 0.591686 0.108 Uiso 1 1 calc R U . . .
H3B H 0.642733 0.645729 0.649249 0.108 Uiso 1 1 calc R U . . .
C4 C 0.48565(19) 0.60138(18) 0.7047(3) 0.0600(13) Uani 1 1 d . . . . .
C5 C 0.4923(3) 0.6227(2) 0.7577(3) 0.0714(15) Uani 1 1 d . . . . .
C6 C 0.4482(3) 0.6211(3) 0.7826(4) 0.090(2) Uani 1 1 d . . . . .
H6 H 0.451889 0.634902 0.817735 0.108 Uiso 1 1 calc R U . . .
C7 C 0.3993(3) 0.6000(3) 0.7570(5) 0.103(3) Uani 1 1 d . . . . .
C8 C 0.3946(2) 0.5817(3) 0.7032(4) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.362065 0.569311 0.684872 0.114 Uiso 1 1 calc R U . . .
C9 C 0.4383(2) 0.5817(2) 0.6758(3) 0.0727(17) Uani 1 1 d . . . . .
C10 C 0.5455(3) 0.6462(3) 0.7863(3) 0.091(2) Uani 1 1 d . . . . .
H10A H 0.557576 0.620332 0.786350 0.136 Uiso 1 1 calc R U . . .
H10B H 0.541748 0.655030 0.823252 0.136 Uiso 1 1 calc R U . . .
H10C H 0.571428 0.678173 0.767478 0.136 Uiso 1 1 calc R U . . .
C11 C 0.3506(4) 0.5956(4) 0.7850(7) 0.160(6) Uani 1 1 d . . . . .
H11A H 0.329826 0.560324 0.800750 0.239 Uiso 1 1 calc R U . . .
H11B H 0.329012 0.601299 0.758787 0.239 Uiso 1 1 calc R U . . .
H11C H 0.361914 0.622293 0.813280 0.239 Uiso 1 1 calc R U . . .
C12 C 0.4319(3) 0.5589(3) 0.6185(4) 0.094(2) Uani 1 1 d . . . . .
H12A H 0.463710 0.581531 0.597537 0.142 Uiso 1 1 calc R U . . .
H12B H 0.401188 0.557620 0.601231 0.142 Uiso 1 1 calc R U . . .
H12C H 0.426827 0.523180 0.620457 0.142 Uiso 1 1 calc R U . . .
C13 C 0.5993(2) 0.5321(2) 0.6355(2) 0.0629(13) Uani 1 1 d . . . . .
C14 C 0.6374(2) 0.5278(3) 0.6676(3) 0.0674(14) Uani 1 1 d . . . . .
C15 C 0.6515(3) 0.4894(3) 0.6538(3) 0.0790(17) Uani 1 1 d . . . . .
H15 H 0.675984 0.485786 0.675788 0.095 Uiso 1 1 calc R U . . .
C16 C 0.6305(3) 0.4564(3) 0.6087(3) 0.0876(19) Uani 1 1 d . . . . .
C19 C 0.6649(3) 0.5650(3) 0.7151(3) 0.088(2) Uani 1 1 d . . . . .
H19A H 0.702849 0.586224 0.707998 0.132 Uiso 1 1 calc R U . . .
H19B H 0.659066 0.544151 0.747743 0.132 Uiso 1 1 calc R U . . .
H19C H 0.650212 0.588439 0.719924 0.132 Uiso 1 1 calc R U . . .
C18 C 0.5810(3) 0.5025(3) 0.5870(3) 0.0773(17) Uani 1 1 d . . . . .
C17 C 0.5968(3) 0.4653(4) 0.5756(3) 0.091(2) Uani 1 1 d . . . . .
H17 H 0.583940 0.445100 0.543744 0.109 Uiso 1 1 calc R U . . .
C20 C 0.6441(4) 0.4135(5) 0.5965(5) 0.123(3) Uani 1 1 d . . . . .
H20A H 0.681339 0.426507 0.604920 0.185 Uiso 1 1 calc R U . . .
H20B H 0.637783 0.404091 0.558459 0.185 Uiso 1 1 calc R U . . .
H20C H 0.621879 0.382176 0.618328 0.185 Uiso 1 1 calc R U . . .
C21 C 0.5465(3) 0.5116(4) 0.5469(3) 0.105(3) Uani 1 1 d . . . . .
H21A H 0.567814 0.545593 0.528897 0.157 Uiso 1 1 calc R U . . .
H21B H 0.517241 0.511672 0.566001 0.157 Uiso 1 1 calc R U . . .
H21C H 0.532281 0.483177 0.520188 0.157 Uiso 1 1 calc R U . . .
C22 C 0.4433(2) 0.48686(18) 0.7520(2) 0.0531(11) Uani 1 1 d . . . . .
H22 H 0.437932 0.516026 0.747006 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4081(2) 0.44280(19) 0.7888(2) 0.0553(12) Uani 1 1 d . . . . .
C24 C 0.3685(2) 0.4440(3) 0.8207(2) 0.0671(14) Uani 1 1 d . . . . .
H24 H 0.363164 0.473453 0.819075 0.081 Uiso 1 1 calc R U . . .
C25 C 0.3370(3) 0.4009(3) 0.8549(3) 0.088(2) Uani 1 1 d . . . . .
H25 H 0.310660 0.401521 0.876698 0.106 Uiso 1 1 calc R U . . .
C26 C 0.3449(3) 0.3573(3) 0.8566(3) 0.090(2) Uani 1 1 d . . . . .
H26 H 0.322988 0.328116 0.878906 0.108 Uiso 1 1 calc R U . . .
C27 C 0.3836(3) 0.3557(3) 0.8266(3) 0.0831(19) Uani 1 1 d . . . . .
H27 H 0.388837 0.326289 0.829161 0.100 Uiso 1 1 calc R U . . .
C28 C 0.4159(2) 0.3985(2) 0.7915(2) 0.0602(13) Uani 1 1 d . . . . .
C29 C 0.4825(4) 0.3718(3) 0.7743(4) 0.097(2) Uani 1 1 d . . . . .
H29A H 0.456226 0.333551 0.775237 0.117 Uiso 1 1 calc R U . . .
H29B H 0.498215 0.382624 0.810456 0.117 Uiso 1 1 calc R U . . .
C30 C 0.5259(4) 0.3825(3) 0.7330(4) 0.101(2) Uani 1 1 d . . . . .
H30A H 0.551796 0.420839 0.733417 0.121 Uiso 1 1 calc R U . . .
H30B H 0.544547 0.363925 0.744963 0.121 Uiso 1 1 calc R U . . .
C31 C 0.4271(3) 0.2643(3) 0.6867(4) 0.094(2) Uani 1 1 d . . . . .
C32 C 0.4199(4) 0.2215(3) 0.7167(4) 0.102(2) Uani 1 1 d . . . . .
H32 H 0.448371 0.214948 0.721339 0.123 Uiso 1 1 calc R U . . .
C33 C 0.3708(4) 0.1874(4) 0.7405(4) 0.109(3) Uani 1 1 d . . . . .
H33 H 0.365758 0.156784 0.758813 0.131 Uiso 1 1 calc R U . . .
C34 C 0.3296(4) 0.1978(3) 0.7377(3) 0.092(2) Uani 1 1 d . . . . .
C35 C 0.3371(4) 0.2419(4) 0.7089(4) 0.112(3) Uani 1 1 d . . . . .
H35 H 0.309255 0.249607 0.706500 0.135 Uiso 1 1 calc R U . . .
C36 C 0.3861(4) 0.2754(4) 0.6832(5) 0.117(3) Uani 1 1 d . . . . .
H36 H 0.390780 0.305260 0.663550 0.140 Uiso 1 1 calc R U . . .
C37 C 0.2757(5) 0.1614(4) 0.7660(4) 0.123(3) Uani 1 1 d . . . . .
H37A H 0.261112 0.125077 0.753010 0.184 Uiso 1 1 calc R U . . .
H37B H 0.251011 0.173883 0.758075 0.184 Uiso 1 1 calc R U . . .
H37C H 0.281236 0.162231 0.804855 0.184 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 C22 1.813(5) . ?
Ru1 C1 1.989(5) . ?
Ru1 O1 2.283(4) . ?
Ru1 Cl2 2.3398(14) . ?
Ru1 Cl1 2.3676(13) . ?
S1 O3 1.419(7) . ?
S1 O2 1.429(7) . ?
S1 N3 1.612(7) . ?
S1 C31 1.772(9) . ?
O1 C28 1.361(7) . ?
O1 C29 1.459(8) . ?
N1 C1 1.339(7) . ?
N1 C4 1.427(7) . ?
N1 C2 1.470(7) . ?
C1 N2 1.349(7) . ?
N2 C13 1.432(8) . ?
N2 C3 1.470(8) . ?
C2 C3 1.516(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N3 C30 1.427(12) . ?
N3 H3 0.8600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.376(8) . ?
C4 C5 1.404(9) . ?
C5 C6 1.381(10) . ?
C5 C10 1.497(10) . ?
C6 C7 1.368(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(13) . ?
C7 C11 1.500(12) . ?
C8 C9 1.419(10) . ?
C8 H8 0.9300 . ?
C9 C12 1.518(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.398(9) . ?
C13 C14 1.399(8) . ?
C14 C15 1.389(9) . ?
C14 C19 1.504(9) . ?
C15 C16 1.379(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(11) . ?
C16 C20 1.494(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 C17 1.376(11) . ?
C18 C21 1.505(10) . ?
C17 H17 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.465(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(8) . ?
C23 C28 1.394(8) . ?
C24 C25 1.386(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.347(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(8) . ?
C27 H27 0.9300 . ?
C29 C30 1.509(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.355(11) . ?
C31 C36 1.365(12) . ?
C32 C33 1.377(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.354(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(12) . ?
C34 C37 1.531(14) . ?
C35 C36 1.392(14) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C22 Ru1 C1 102.9(2) . . ?
C22 Ru1 O1 79.11(18) . . ?
C1 Ru1 O1 177.48(17) . . ?
C22 Ru1 Cl2 96.94(16) . . ?
C1 Ru1 Cl2 92.42(15) . . ?
O1 Ru1 Cl2 85.83(11) . . ?
C22 Ru1 Cl1 98.82(16) . . ?
C1 Ru1 Cl1 95.95(15) . . ?
O1 Ru1 Cl1 85.16(11) . . ?
Cl2 Ru1 Cl1 160.02(6) . . ?
O3 S1 O2 121.5(5) . . ?
O3 S1 N3 106.5(4) . . ?
O2 S1 N3 106.9(4) . . ?
O3 S1 C31 109.6(5) . . ?
O2 S1 C31 105.5(4) . . ?
N3 S1 C31 105.7(4) . . ?
C28 O1 C29 118.3(5) . . ?
C28 O1 Ru1 109.2(3) . . ?
C29 O1 Ru1 125.1(4) . . ?
C1 N1 C4 126.5(4) . . ?
C1 N1 C2 113.1(5) . . ?
C4 N1 C2 119.9(4) . . ?
N1 C1 N2 107.8(4) . . ?
N1 C1 Ru1 132.4(4) . . ?
N2 C1 Ru1 119.7(4) . . ?
C1 N2 C13 125.1(5) . . ?
C1 N2 C3 112.8(5) . . ?
C13 N2 C3 122.1(5) . . ?
N1 C2 C3 102.6(5) . . ?
N1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.2 . . ?
C30 N3 S1 122.9(6) . . ?
C30 N3 H3 118.6 . . ?
S1 N3 H3 118.6 . . ?
N2 C3 C2 102.6(5) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 122.9(6) . . ?
C9 C4 N1 119.0(6) . . ?
C5 C4 N1 118.0(5) . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 C10 121.3(7) . . ?
C4 C5 C10 120.7(6) . . ?
C7 C6 C5 122.1(8) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 118.7(7) . . ?
C6 C7 C11 122.1(10) . . ?
C8 C7 C11 119.1(9) . . ?
C7 C8 C9 121.7(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 116.5(7) . . ?
C4 C9 C12 122.2(6) . . ?
C8 C9 C12 121.3(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.7(6) . . ?
C18 C13 N2 118.6(5) . . ?
C14 C13 N2 121.6(5) . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 C19 119.6(6) . . ?
C13 C14 C19 121.7(6) . . ?
C16 C15 C14 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C15 116.6(7) . . ?
C17 C16 C20 122.1(8) . . ?
C15 C16 C20 121.3(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 C13 118.1(6) . . ?
C17 C18 C21 120.0(7) . . ?
C13 C18 C21 121.9(7) . . ?
C18 C17 C16 123.8(7) . . ?
C18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Ru1 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
Ru1 C22 H22 120.2 . . ?
C24 C23 C28 119.9(5) . . ?
C24 C23 C22 122.7(5) . . ?
C28 C23 C22 117.3(5) . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 121.6(6) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
O1 C28 C23 114.6(4) . . ?
O1 C28 C27 126.1(6) . . ?
C23 C28 C27 119.3(6) . . ?
O1 C29 C30 109.0(6) . . ?
O1 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O1 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N3 C30 C29 116.7(8) . . ?
N3 C30 H30A 108.1 . . ?
C29 C30 H30A 108.1 . . ?
N3 C30 H30B 108.1 . . ?
C29 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C32 C31 C36 119.0(9) . . ?
C32 C31 S1 120.9(7) . . ?
C36 C31 S1 120.0(7) . . ?
C31 C32 C33 120.6(8) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 121.1(8) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.6(9) . . ?
C33 C34 C37 121.2(9) . . ?
C35 C34 C37 120.2(9) . . ?
C34 C35 C36 120.6(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.0(8) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C4 N1 C1 N2 174.7(5) . . . . ?
C2 N1 C1 N2 3.1(7) . . . . ?
C4 N1 C1 Ru1 -8.9(9) . . . . ?
C2 N1 C1 Ru1 179.6(5) . . . . ?
N1 C1 N2 C13 -175.8(5) . . . . ?
Ru1 C1 N2 C13 7.2(7) . . . . ?
N1 C1 N2 C3 4.0(7) . . . . ?
Ru1 C1 N2 C3 -173.0(5) . . . . ?
C1 N1 C2 C3 -8.4(8) . . . . ?
C4 N1 C2 C3 179.5(6) . . . . ?
O3 S1 N3 C30 -173.5(7) . . . . ?
O2 S1 N3 C30 -42.1(8) . . . . ?
C31 S1 N3 C30 69.9(8) . . . . ?
C1 N2 C3 C2 -8.9(8) . . . . ?
C13 N2 C3 C2 170.9(6) . . . . ?
N1 C2 C3 N2 9.6(8) . . . . ?
C1 N1 C4 C9 -81.1(7) . . . . ?
C2 N1 C4 C9 90.0(7) . . . . ?
C1 N1 C4 C5 97.0(7) . . . . ?
C2 N1 C4 C5 -92.0(7) . . . . ?
C9 C4 C5 C6 3.3(8) . . . . ?
N1 C4 C5 C6 -174.7(5) . . . . ?
C9 C4 C5 C10 -176.9(5) . . . . ?
N1 C4 C5 C10 5.1(8) . . . . ?
C4 C5 C6 C7 -0.4(10) . . . . ?
C10 C5 C6 C7 179.8(7) . . . . ?
C5 C6 C7 C8 -3.1(11) . . . . ?
C5 C6 C7 C11 176.7(8) . . . . ?
C6 C7 C8 C9 3.9(11) . . . . ?
C11 C7 C8 C9 -175.9(8) . . . . ?
C5 C4 C9 C8 -2.5(8) . . . . ?
N1 C4 C9 C8 175.4(5) . . . . ?
C5 C4 C9 C12 179.8(5) . . . . ?
N1 C4 C9 C12 -2.2(8) . . . . ?
C7 C8 C9 C4 -1.1(9) . . . . ?
C7 C8 C9 C12 176.6(6) . . . . ?
C1 N2 C13 C18 91.0(7) . . . . ?
C3 N2 C13 C18 -88.7(8) . . . . ?
C1 N2 C13 C14 -92.5(7) . . . . ?
C3 N2 C13 C14 87.8(8) . . . . ?
C18 C13 C14 C15 -7.6(9) . . . . ?
N2 C13 C14 C15 176.0(6) . . . . ?
C18 C13 C14 C19 170.1(6) . . . . ?
N2 C13 C14 C19 -6.3(9) . . . . ?
C13 C14 C15 C16 2.0(10) . . . . ?
C19 C14 C15 C16 -175.7(7) . . . . ?
C14 C15 C16 C17 3.7(11) . . . . ?
C14 C15 C16 C20 -176.7(8) . . . . ?
C14 C13 C18 C17 7.3(9) . . . . ?
N2 C13 C18 C17 -176.2(6) . . . . ?
C14 C13 C18 C21 -170.9(6) . . . . ?
N2 C13 C18 C21 5.6(9) . . . . ?
C13 C18 C17 C16 -1.5(11) . . . . ?
C21 C18 C17 C16 176.8(8) . . . . ?
C15 C16 C17 C18 -4.0(12) . . . . ?
C20 C16 C17 C18 176.4(8) . . . . ?
C1 Ru1 C22 C23 -173.9(4) . . . . ?
O1 Ru1 C22 C23 4.6(4) . . . . ?
Cl2 Ru1 C22 C23 -79.8(4) . . . . ?
Cl1 Ru1 C22 C23 87.9(4) . . . . ?
Ru1 C22 C23 C24 174.9(4) . . . . ?
Ru1 C22 C23 C28 -4.5(6) . . . . ?
C28 C23 C24 C25 -0.1(8) . . . . ?
C22 C23 C24 C25 -179.5(5) . . . . ?
C23 C24 C25 C26 -0.7(10) . . . . ?
C24 C25 C26 C27 1.7(11) . . . . ?
C25 C26 C27 C28 -1.9(11) . . . . ?
C29 O1 C28 C23 154.7(5) . . . . ?
Ru1 O1 C28 C23 3.2(5) . . . . ?
C29 O1 C28 C27 -24.5(9) . . . . ?
Ru1 O1 C28 C27 -176.0(5) . . . . ?
C24 C23 C28 O1 -179.4(5) . . . . ?
C22 C23 C28 O1 0.1(7) . . . . ?
C24 C23 C28 C27 -0.1(8) . . . . ?
C22 C23 C28 C27 179.3(5) . . . . ?
C26 C27 C28 O1 -179.8(6) . . . . ?
C26 C27 C28 C23 1.1(10) . . . . ?
C28 O1 C29 C30 -179.2(6) . . . . ?
Ru1 O1 C29 C30 -32.6(8) . . . . ?
S1 N3 C30 C29 -87.5(8) . . . . ?
O1 C29 C30 N3 -61.5(9) . . . . ?
O3 S1 C31 C32 122.7(8) . . . . ?
O2 S1 C31 C32 -9.7(9) . . . . ?
N3 S1 C31 C32 -122.8(8) . . . . ?
O3 S1 C31 C36 -60.0(9) . . . . ?
O2 S1 C31 C36 167.6(8) . . . . ?
N3 S1 C31 C36 54.5(9) . . . . ?
C36 C31 C32 C33 4.1(14) . . . . ?
S1 C31 C32 C33 -178.6(7) . . . . ?
C31 C32 C33 C34 -4.5(15) . . . . ?
C32 C33 C34 C35 2.4(14) . . . . ?
C32 C33 C34 C37 -177.5(9) . . . . ?
C33 C34 C35 C36 -0.1(15) . . . . ?
C37 C34 C35 C36 179.8(9) . . . . ?
C32 C31 C36 C35 -1.8(16) . . . . ?
S1 C31 C36 C35 -179.1(8) . . . . ?
C34 C35 C36 C31 -0.2(16) . . . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.078



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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1481883'
loop_
_audit_author_name
_audit_author_address
'Elizabeth John'
;Kuwait University
Kuwait
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-11-10 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         ?
_chemical_formula_sum            'C44 H49 Cl4 N3 O4 Ru S'
_chemical_formula_weight         958.79

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.038(10)
_cell_length_b                   14.886(12)
_cell_length_c                   24.180(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                90
_cell_volume                     4332(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    355
_cell_measurement_theta_min      14.83
_cell_measurement_theta_max      25.37

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24863
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_av_R_equivalents  0.1712
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.214
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7781
_reflns_number_gt                3493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²] 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         7781
_refine_ls_number_parameters     515
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2141
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.959
_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 0.96508(6) 0.11818(5) 0.35504(3) 0.0464(2) Uani 1 1 d . . . . .
Cl1 Cl 1.0516(2) 0.18389(15) 0.43222(8) 0.0565(6) Uani 1 1 d . . . . .
Cl2 Cl 0.83361(19) 0.05339(15) 0.29467(8) 0.0549(6) Uani 1 1 d . . . . .
Cl3 Cl 0.2695(10) 0.4621(5) 0.4049(2) 0.345(6) Uani 1 1 d . . . . .
Cl4 Cl 0.3197(5) 0.6160(3) 0.3540(3) 0.233(3) Uani 1 1 d . . . . .
S1 S 0.5477(2) -0.08197(18) 0.30555(9) 0.0607(7) Uani 1 1 d . . . . .
O1 O 0.9380(5) -0.0026(4) 0.4115(2) 0.0483(14) Uani 1 1 d . . . . .
O2 O 0.7021(5) 0.0437(4) 0.4181(2) 0.0559(16) Uani 1 1 d . . . . .
O3 O 0.4309(5) -0.0946(5) 0.3045(3) 0.077(2) Uani 1 1 d . . . . .
O4 O 0.6065(5) -0.0862(4) 0.2548(2) 0.0685(19) Uani 1 1 d . . . . .
N1 N 1.0523(6) 0.2418(5) 0.2654(3) 0.057(2) Uani 1 1 d . . . . .
N2 N 0.9263(6) 0.2992(5) 0.3164(3) 0.055(2) Uani 1 1 d . . . . .
N3 N 0.5721(6) 0.0169(5) 0.3302(3) 0.0522(19) Uani 1 1 d . . . . .
H3 H 0.615964 0.053274 0.312088 0.063 Uiso 1 1 calc R U . . .
C1 C 0.9858(8) 0.2245(6) 0.3090(3) 0.049(2) Uani 1 1 d . . . . .
C2 C 1.0400(9) 0.3340(6) 0.2445(4) 0.071(3) Uani 1 1 d . . . . .
H2A H 1.020389 0.334001 0.204482 0.085 Uiso 1 1 calc R U . . .
H2B H 1.109474 0.368510 0.250496 0.085 Uiso 1 1 calc R U . . .
C3 C 0.9466(9) 0.3733(7) 0.2777(4) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.970263 0.428677 0.297416 0.089 Uiso 1 1 calc R U . . .
H3B H 0.880237 0.386344 0.254154 0.089 Uiso 1 1 calc R U . . .
C4 C 1.1374(8) 0.1851(6) 0.2439(3) 0.053(2) Uani 1 1 d . . . . .
C5 C 1.1092(8) 0.1303(6) 0.1997(3) 0.051(2) Uani 1 1 d . . . . .
C6 C 1.1918(8) 0.0756(6) 0.1783(4) 0.058(3) Uani 1 1 d . . . . .
H6 H 1.173880 0.035826 0.148650 0.070 Uiso 1 1 calc R U . . .
C7 C 1.2968(8) 0.0781(6) 0.1990(4) 0.058(2) Uani 1 1 d . . . . .
C8 C 1.3244(8) 0.1365(6) 0.2426(4) 0.061(3) Uani 1 1 d . . . . .
H8 H 1.398724 0.138584 0.256665 0.073 Uiso 1 1 calc R U . . .
C9 C 1.2455(8) 0.1907(6) 0.2652(3) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.9943(8) 0.1265(6) 0.1760(4) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.993480 0.090046 0.142272 0.076 Uiso 1 1 calc R U . . .
H10B H 0.968845 0.187465 0.167141 0.076 Uiso 1 1 calc R U . . .
H10C H 0.944888 0.099544 0.203029 0.076 Uiso 1 1 calc R U . . .
C11 C 1.3877(11) 0.0180(9) 0.1747(5) 0.122(4) Uani 1 1 d . . . . .
H11A H 1.458455 0.050529 0.175178 0.147 Uiso 1 1 calc R U . . .
H11B H 1.366955 0.001902 0.136548 0.147 Uiso 1 1 calc R U . . .
H11C H 1.395424 -0.036752 0.196994 0.147 Uiso 1 1 calc R U . . .
C12 C 1.2727(9) 0.2518(7) 0.3134(4) 0.071(3) Uani 1 1 d . . . . .
H12A H 1.254497 0.313954 0.303338 0.085 Uiso 1 1 calc R U . . .
H12B H 1.352084 0.247365 0.322946 0.085 Uiso 1 1 calc R U . . .
H12C H 1.229160 0.233836 0.345331 0.085 Uiso 1 1 calc R U . . .
C13 C 0.8373(10) 0.3094(6) 0.3558(4) 0.067(2) Uani 1 1 d . U . . .
C14 C 0.7322(10) 0.2822(7) 0.3435(5) 0.076(2) Uani 1 1 d . U . . .
C15 C 0.6521(11) 0.2936(8) 0.3846(5) 0.096(3) Uani 1 1 d . U . . .
H15 H 0.578298 0.272811 0.378377 0.115 Uiso 1 1 calc R U . . .
C16 C 0.6813(13) 0.3356(8) 0.4345(6) 0.100(3) Uani 1 1 d . U . . .
C17 C 0.7823(12) 0.3625(8) 0.4438(5) 0.095(3) Uani 1 1 d . U . . .
H17 H 0.799943 0.389966 0.478389 0.114 Uiso 1 1 calc R U . . .
C18 C 0.8648(11) 0.3534(7) 0.4063(4) 0.078(2) Uani 1 1 d . U . . .
C19 C 0.7040(10) 0.2498(7) 0.2860(5) 0.105(4) Uani 1 1 d . . . . .
H19A H 0.640347 0.208827 0.287126 0.125 Uiso 1 1 calc R U . . .
H19B H 0.768010 0.218181 0.271022 0.125 Uiso 1 1 calc R U . . .
H19C H 0.685147 0.301326 0.262348 0.125 Uiso 1 1 calc R U . . .
C20 C 0.5886(11) 0.3467(8) 0.4761(5) 0.122(4) Uani 1 1 d . . . . .
H20A H 0.595787 0.405373 0.494304 0.147 Uiso 1 1 calc R U . . .
H20B H 0.594315 0.299042 0.504008 0.147 Uiso 1 1 calc R U . . .
H20C H 0.516266 0.342930 0.456815 0.147 Uiso 1 1 calc R U . . .
C21 C 0.9757(13) 0.3941(7) 0.4197(5) 0.112(5) Uani 1 1 d . . . . .
H21A H 0.994375 0.384467 0.458927 0.134 Uiso 1 1 calc R U . . .
H21B H 0.973207 0.458719 0.411991 0.134 Uiso 1 1 calc R U . . .
H21C H 1.032304 0.365855 0.396982 0.134 Uiso 1 1 calc R U . . .
C22 C 1.0822(7) 0.0481(6) 0.3354(3) 0.046(2) Uani 1 1 d . . . . .
H22 H 1.130551 0.066142 0.306966 0.055 Uiso 1 1 calc R U . . .
C23 C 1.0987(7) -0.0359(6) 0.3646(3) 0.046(2) Uani 1 1 d . . . . .
C24 C 1.1886(7) -0.0914(6) 0.3559(3) 0.051(2) Uani 1 1 d . . . . .
H24 H 1.241266 -0.074584 0.329135 0.061 Uiso 1 1 calc R U . . .
C25 C 1.2044(8) -0.1698(6) 0.3844(4) 0.061(3) Uani 1 1 d . . . . .
H25 H 1.266351 -0.207234 0.377358 0.073 Uiso 1 1 calc R U . . .
C26 C 1.1295(8) -0.1932(6) 0.4232(4) 0.058(2) Uani 1 1 d . . . . .
H26 H 1.139998 -0.247813 0.442961 0.070 Uiso 1 1 calc R U . . .
C27 C 1.0382(8) -0.1397(6) 0.4350(3) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.988219 -0.156598 0.462981 0.059 Uiso 1 1 calc R U . . .
C28 C 1.0218(7) -0.0609(6) 0.4049(3) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.8653(7) -0.0167(6) 0.4581(3) 0.051(2) Uani 1 1 d . . . . .
H29A H 0.910666 -0.018400 0.492786 0.061 Uiso 1 1 calc R U . . .
H29B H 0.827481 -0.075391 0.453863 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7815(7) 0.0547(7) 0.4620(3) 0.055(2) Uani 1 1 d . . . . .
H30A H 0.744376 0.050966 0.498048 0.066 Uiso 1 1 calc R U . . .
H30B H 0.817481 0.114276 0.459351 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5923(7) 0.0650(6) 0.4254(3) 0.050(2) Uani 1 1 d . . . . .
C32 C 0.5505(8) 0.1020(6) 0.4734(4) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.597729 0.116584 0.504160 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4352(9) 0.1170(6) 0.4746(4) 0.065(3) Uani 1 1 d . . . . .
H33 H 0.403975 0.140724 0.507254 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3678(9) 0.0987(6) 0.4307(4) 0.064(3) Uani 1 1 d . . . . .
H34 H 0.290012 0.108655 0.432756 0.077 Uiso 1 1 calc R U . . .
C35 C 0.4125(8) 0.0655(6) 0.3830(4) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.365820 0.054751 0.351412 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5249(7) 0.0476(6) 0.3807(4) 0.051(2) Uani 1 1 d . . . . .
C37 C 0.6083(9) -0.1608(6) 0.3516(4) 0.058(3) Uani 1 1 d . . . . .
C38 C 0.5430(10) -0.2210(8) 0.3784(4) 0.077(3) Uani 1 1 d . . . . .
H38 H 0.464552 -0.220091 0.372974 0.093 Uiso 1 1 calc R U . . .
C39 C 0.5909(13) -0.2816(8) 0.4125(5) 0.088(4) Uani 1 1 d . . . . .
H39 H 0.544744 -0.323059 0.431078 0.106 Uiso 1 1 calc R U . . .
C40 C 0.7041(12) -0.2862(7) 0.4217(4) 0.075(3) Uani 1 1 d . . . . .
C41 C 0.7673(9) -0.2266(7) 0.3922(4) 0.071(3) Uani 1 1 d . . . . .
H41 H 0.845935 -0.228617 0.396143 0.085 Uiso 1 1 calc R U . . .
C42 C 0.7193(9) -0.1643(6) 0.3571(4) 0.060(3) Uani 1 1 d . . . . .
H42 H 0.764437 -0.124108 0.336969 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7569(13) -0.3536(8) 0.4604(4) 0.110(5) Uani 1 1 d . . . . .
H43A H 0.763401 -0.327741 0.497637 0.165 Uiso 1 1 calc R U . . .
H43B H 0.830920 -0.369187 0.447441 0.165 Uiso 1 1 calc R U . . .
H43C H 0.710723 -0.407764 0.461438 0.165 Uiso 1 1 calc R U . . .
C44 C 0.2957(11) 0.5068(8) 0.3489(5) 0.098(4) Uani 1 1 d . . . . .
H44A H 0.232288 0.496962 0.322822 0.117 Uiso 1 1 calc R U . . .
H44B H 0.361654 0.477293 0.333353 0.117 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 C22 1.825(8) . ?
Ru1 C1 1.955(8) . ?
Ru1 O1 2.285(5) . ?
Ru1 Cl1 2.331(3) . ?
Ru1 Cl2 2.336(3) . ?
Cl3 C44 1.546(12) . ?
Cl4 C44 1.655(12) . ?
S1 O3 1.418(7) . ?
S1 O4 1.433(6) . ?
S1 N3 1.613(7) . ?
S1 C37 1.763(10) . ?
O1 C28 1.343(9) . ?
O1 C29 1.458(8) . ?
O2 C31 1.374(10) . ?
O2 C30 1.422(10) . ?
N1 C1 1.364(9) . ?
N1 C4 1.434(10) . ?
N1 C2 1.469(10) . ?
N2 C1 1.337(10) . ?
N2 C13 1.458(10) . ?
N2 C3 1.471(10) . ?
N3 C36 1.434(10) . ?
N3 H3 0.8800 . ?
C2 C3 1.515(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.380(12) . ?
C4 C9 1.390(13) . ?
C5 C6 1.395(11) . ?
C5 C10 1.485(12) . ?
C6 C7 1.348(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(13) . ?
C7 C11 1.540(13) . ?
C8 C9 1.370(12) . ?
C8 H8 0.9500 . ?
C9 C12 1.509(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.355(15) . ?
C13 C18 1.417(15) . ?
C14 C15 1.411(13) . ?
C14 C19 1.504(15) . ?
C15 C16 1.395(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.295(18) . ?
C16 C20 1.530(14) . ?
C17 C18 1.368(14) . ?
C17 H17 0.9500 . ?
C18 C21 1.495(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.448(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(11) . ?
C23 C28 1.410(10) . ?
C24 C25 1.366(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(11) . ?
C27 H27 0.9500 . ?
C29 C30 1.470(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.360(12) . ?
C31 C32 1.391(11) . ?
C32 C33 1.406(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.348(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(12) . ?
C35 H35 0.9500 . ?
C37 C42 1.342(13) . ?
C37 C38 1.366(13) . ?
C38 C39 1.343(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(14) . ?
C40 C43 1.502(14) . ?
C41 C42 1.374(13) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Ru1 C1 101.8(4) . . ?
C22 Ru1 O1 80.1(3) . . ?
C1 Ru1 O1 177.7(3) . . ?
C22 Ru1 Cl1 96.6(3) . . ?
C1 Ru1 Cl1 93.2(2) . . ?
O1 Ru1 Cl1 85.37(16) . . ?
C22 Ru1 Cl2 96.7(3) . . ?
C1 Ru1 Cl2 94.1(3) . . ?
O1 Ru1 Cl2 86.80(16) . . ?
Cl1 Ru1 Cl2 163.13(8) . . ?
O3 S1 O4 119.3(4) . . ?
O3 S1 N3 107.4(4) . . ?
O4 S1 N3 105.5(4) . . ?
O3 S1 C37 108.5(5) . . ?
O4 S1 C37 107.9(4) . . ?
N3 S1 C37 107.7(4) . . ?
C28 O1 C29 117.7(6) . . ?
C28 O1 Ru1 108.6(4) . . ?
C29 O1 Ru1 132.2(5) . . ?
C31 O2 C30 120.6(6) . . ?
C1 N1 C4 127.4(7) . . ?
C1 N1 C2 112.7(7) . . ?
C4 N1 C2 119.5(6) . . ?
C1 N2 C13 125.3(7) . . ?
C1 N2 C3 116.1(7) . . ?
C13 N2 C3 118.3(7) . . ?
C36 N3 S1 122.2(6) . . ?
C36 N3 H3 118.9 . . ?
S1 N3 H3 118.9 . . ?
N2 C1 N1 105.9(7) . . ?
N2 C1 Ru1 121.4(6) . . ?
N1 C1 Ru1 132.7(7) . . ?
N1 C2 C3 104.4(7) . . ?
N1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
N1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N2 C3 C2 100.6(7) . . ?
N2 C3 H3A 111.6 . . ?
C2 C3 H3A 111.6 . . ?
N2 C3 H3B 111.6 . . ?
C2 C3 H3B 111.6 . . ?
H3A C3 H3B 109.4 . . ?
C5 C4 C9 122.3(8) . . ?
C5 C4 N1 117.6(9) . . ?
C9 C4 N1 120.0(8) . . ?
C4 C5 C6 117.9(9) . . ?
C4 C5 C10 122.0(8) . . ?
C6 C5 C10 120.0(9) . . ?
C7 C6 C5 121.0(9) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.0(9) . . ?
C6 C7 C11 120.7(10) . . ?
C8 C7 C11 119.3(11) . . ?
C9 C8 C7 120.8(10) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 117.9(8) . . ?
C8 C9 C12 121.6(10) . . ?
C4 C9 C12 120.5(9) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.7(10) . . ?
C14 C13 N2 121.5(10) . . ?
C18 C13 N2 116.8(10) . . ?
C13 C14 C15 117.3(11) . . ?
C13 C14 C19 119.2(10) . . ?
C15 C14 C19 123.2(12) . . ?
C16 C15 C14 120.0(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.4(12) . . ?
C17 C16 C20 123.2(14) . . ?
C15 C16 C20 116.4(14) . . ?
C16 C17 C18 123.2(14) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C13 117.3(12) . . ?
C17 C18 C21 118.3(12) . . ?
C13 C18 C21 124.3(10) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Ru1 117.7(6) . . ?
C23 C22 H22 121.2 . . ?
Ru1 C22 H22 121.2 . . ?
C24 C23 C28 118.5(8) . . ?
C24 C23 C22 122.8(7) . . ?
C28 C23 C22 118.7(7) . . ?
C25 C24 C23 122.2(8) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 118.7(8) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 122.3(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 118.5(8) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
O1 C28 C27 125.5(7) . . ?
O1 C28 C23 114.7(7) . . ?
C27 C28 C23 119.8(8) . . ?
O1 C29 C30 111.8(7) . . ?
O1 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
O1 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
O2 C30 C29 108.6(7) . . ?
O2 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
O2 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C36 C31 O2 114.3(7) . . ?
C36 C31 C32 121.1(8) . . ?
O2 C31 C32 124.5(8) . . ?
C31 C32 C33 117.2(9) . . ?
C31 C32 H32 121.4 . . ?
C33 C32 H32 121.4 . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.5(9) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.3(9) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.0(8) . . ?
C31 C36 N3 119.7(8) . . ?
C35 C36 N3 120.2(8) . . ?
C42 C37 C38 120.7(10) . . ?
C42 C37 S1 119.0(8) . . ?
C38 C37 S1 120.2(9) . . ?
C39 C38 C37 119.2(11) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 122.8(11) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 116.1(11) . . ?
C39 C40 C43 122.4(13) . . ?
C41 C40 C43 121.5(13) . . ?
C42 C41 C40 121.7(11) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C37 C42 C41 119.4(10) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl3 C44 Cl4 113.4(8) . . ?
Cl3 C44 H44A 108.9 . . ?
Cl4 C44 H44A 108.9 . . ?
Cl3 C44 H44B 108.9 . . ?
Cl4 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 N3 C36 50.3(8) . . . . ?
O4 S1 N3 C36 178.5(7) . . . . ?
C37 S1 N3 C36 -66.5(8) . . . . ?
C13 N2 C1 N1 174.8(8) . . . . ?
C3 N2 C1 N1 0.8(11) . . . . ?
C13 N2 C1 Ru1 -3.7(12) . . . . ?
C3 N2 C1 Ru1 -177.7(7) . . . . ?
C4 N1 C1 N2 175.0(9) . . . . ?
C2 N1 C1 N2 2.7(10) . . . . ?
C4 N1 C1 Ru1 -6.7(14) . . . . ?
C2 N1 C1 Ru1 -178.9(7) . . . . ?
C1 N1 C2 C3 -5.0(11) . . . . ?
C4 N1 C2 C3 -177.9(9) . . . . ?
C1 N2 C3 C2 -3.7(11) . . . . ?
C13 N2 C3 C2 -178.2(8) . . . . ?
N1 C2 C3 N2 4.8(10) . . . . ?
C1 N1 C4 C5 95.5(10) . . . . ?
C2 N1 C4 C5 -92.8(10) . . . . ?
C1 N1 C4 C9 -88.5(11) . . . . ?
C2 N1 C4 C9 83.3(10) . . . . ?
C9 C4 C5 C6 3.6(12) . . . . ?
N1 C4 C5 C6 179.5(7) . . . . ?
C9 C4 C5 C10 -178.2(8) . . . . ?
N1 C4 C5 C10 -2.3(12) . . . . ?
C4 C5 C6 C7 -2.0(12) . . . . ?
C10 C5 C6 C7 179.7(8) . . . . ?
C5 C6 C7 C8 -0.1(13) . . . . ?
C5 C6 C7 C11 -179.5(8) . . . . ?
C6 C7 C8 C9 0.8(13) . . . . ?
C11 C7 C8 C9 -179.8(8) . . . . ?
C7 C8 C9 C4 0.7(12) . . . . ?
C7 C8 C9 C12 177.9(8) . . . . ?
C5 C4 C9 C8 -2.9(12) . . . . ?
N1 C4 C9 C8 -178.7(7) . . . . ?
C5 C4 C9 C12 179.8(8) . . . . ?
N1 C4 C9 C12 4.0(12) . . . . ?
C1 N2 C13 C14 -83.4(12) . . . . ?
C3 N2 C13 C14 90.4(12) . . . . ?
C1 N2 C13 C18 99.9(11) . . . . ?
C3 N2 C13 C18 -86.2(11) . . . . ?
C18 C13 C14 C15 -4.4(15) . . . . ?
N2 C13 C14 C15 179.1(8) . . . . ?
C18 C13 C14 C19 170.0(9) . . . . ?
N2 C13 C14 C19 -6.5(15) . . . . ?
C13 C14 C15 C16 3.1(16) . . . . ?
C19 C14 C15 C16 -171.0(10) . . . . ?
C14 C15 C16 C17 -1.4(19) . . . . ?
C14 C15 C16 C20 178.9(9) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C20 C16 C17 C18 -179.3(10) . . . . ?
C16 C17 C18 C13 -2.2(17) . . . . ?
C16 C17 C18 C21 174.8(12) . . . . ?
C14 C13 C18 C17 3.9(15) . . . . ?
N2 C13 C18 C17 -179.4(8) . . . . ?
C14 C13 C18 C21 -172.8(10) . . . . ?
N2 C13 C18 C21 3.8(15) . . . . ?
C1 Ru1 C22 C23 175.8(7) . . . . ?
O1 Ru1 C22 C23 -3.0(6) . . . . ?
Cl1 Ru1 C22 C23 81.1(7) . . . . ?
Cl2 Ru1 C22 C23 -88.5(6) . . . . ?
Ru1 C22 C23 C24 -175.6(7) . . . . ?
Ru1 C22 C23 C28 2.5(10) . . . . ?
C28 C23 C24 C25 0.7(13) . . . . ?
C22 C23 C24 C25 178.8(9) . . . . ?
C23 C24 C25 C26 -0.8(14) . . . . ?
C24 C25 C26 C27 -0.5(14) . . . . ?
C25 C26 C27 C28 1.7(13) . . . . ?
C29 O1 C28 C27 7.6(12) . . . . ?
Ru1 O1 C28 C27 175.4(7) . . . . ?
C29 O1 C28 C23 -170.5(7) . . . . ?
Ru1 O1 C28 C23 -2.8(8) . . . . ?
C26 C27 C28 O1 -179.9(8) . . . . ?
C26 C27 C28 C23 -1.8(12) . . . . ?
C24 C23 C28 O1 178.9(8) . . . . ?
C22 C23 C28 O1 0.7(11) . . . . ?
C24 C23 C28 C27 0.6(12) . . . . ?
C22 C23 C28 C27 -177.6(8) . . . . ?
C28 O1 C29 C30 176.9(7) . . . . ?
Ru1 O1 C29 C30 12.6(11) . . . . ?
C31 O2 C30 C29 146.0(7) . . . . ?
O1 C29 C30 O2 71.8(9) . . . . ?
C30 O2 C31 C36 -177.3(8) . . . . ?
C30 O2 C31 C32 3.3(13) . . . . ?
C36 C31 C32 C33 2.7(13) . . . . ?
O2 C31 C32 C33 -178.0(8) . . . . ?
C31 C32 C33 C34 -1.7(14) . . . . ?
C32 C33 C34 C35 -0.9(15) . . . . ?
C33 C34 C35 C36 2.6(14) . . . . ?
O2 C31 C36 C35 179.6(8) . . . . ?
C32 C31 C36 C35 -1.0(14) . . . . ?
O2 C31 C36 N3 -4.9(12) . . . . ?
C32 C31 C36 N3 174.5(8) . . . . ?
C34 C35 C36 C31 -1.6(14) . . . . ?
C34 C35 C36 N3 -177.1(8) . . . . ?
S1 N3 C36 C31 114.4(8) . . . . ?
S1 N3 C36 C35 -70.1(10) . . . . ?
O3 S1 C37 C42 176.7(7) . . . . ?
O4 S1 C37 C42 46.2(9) . . . . ?
N3 S1 C37 C42 -67.3(8) . . . . ?
O3 S1 C37 C38 0.9(9) . . . . ?
O4 S1 C37 C38 -129.6(7) . . . . ?
N3 S1 C37 C38 116.9(8) . . . . ?
C42 C37 C38 C39 3.0(15) . . . . ?
S1 C37 C38 C39 178.8(8) . . . . ?
C37 C38 C39 C40 -0.3(17) . . . . ?
C38 C39 C40 C41 -2.3(17) . . . . ?
C38 C39 C40 C43 179.3(10) . . . . ?
C39 C40 C41 C42 2.2(15) . . . . ?
C43 C40 C41 C42 -179.4(9) . . . . ?
C38 C37 C42 C41 -3.1(14) . . . . ?
S1 C37 C42 C41 -178.9(7) . . . . ?
C40 C41 C42 C37 0.4(14) . . . . ?

_refine_diff_density_max         1.012
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.095

