# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2304942'
loop_
_audit_author_name
_audit_author_address
'Leigh Hunter'
;University of KwaZulu Natal
Kenya
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-03-05 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         ?
_chemical_formula_sum            'C22 H21 Cl N4 O Ru S'
_chemical_formula_weight         526.01

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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   21.4020(14)
_cell_length_b                   12.5878(8)
_cell_length_c                   18.9598(13)
_cell_angle_alpha                90
_cell_angle_beta                 123.154(3)
_cell_angle_gamma                90
_cell_volume                     4276.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.04

_exptl_crystal_description       Needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41325
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.283
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11442
_reflns_number_gt                10740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.991

_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0400P)²+54.7866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11273
_refine_ls_number_parameters     517
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      5.382
_refine_ls_shift/su_max          0.007
_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 0.17434(3) 0.70321(5) 0.39620(4) 0.01430(13) Uani 1 1 d . . . . .
Ru2 Ru 0.73226(3) -0.01012(5) 0.91768(4) 0.01419(13) Uani 1 1 d . . . . .
Cl2 Cl 0.81301(11) 0.08708(16) 1.04616(12) 0.0195(4) Uani 1 1 d . . . . .
S2 S 0.60747(12) 0.32438(16) 0.84218(12) 0.0183(4) Uani 1 1 d . . . . .
S1 S 0.24076(11) 1.04931(15) 0.35326(12) 0.0174(4) Uani 1 1 d . . . . .
Cl1 Cl 0.21253(11) 0.79575(15) 0.52466(12) 0.0194(4) Uani 1 1 d . . . . .
O2 O 0.5830(3) 0.1882(5) 0.9330(4) 0.0237(13) Uani 1 1 d . . . . .
O1 O 0.3443(3) 0.9089(5) 0.4345(4) 0.0237(13) Uani 1 1 d . . . . .
N5 N 0.6786(4) -0.0538(6) 0.9771(4) 0.0189(13) Uani 1 1 d D . . . .
N3 N 0.1184(4) 0.9366(6) 0.2861(4) 0.0181(13) Uani 1 1 d . . . . .
N7 N 0.6617(4) 0.1947(6) 0.7806(4) 0.0197(13) Uani 1 1 d . . . . .
N2 N 0.2270(4) 0.8349(6) 0.3785(4) 0.0164(13) Uani 1 1 d . . . . .
N6 N 0.6558(4) 0.1168(5) 0.8886(4) 0.0168(13) Uani 1 1 d . . . . .
N1 N 0.2867(4) 0.6567(6) 0.4635(4) 0.019 Uani 1 1 d D . . . .
C12 C 0.0982(5) 1.0386(7) 0.2545(5) 0.0170(15) Uani 1 1 d . . . . .
C27 C 0.6214(4) 0.1178(7) 0.9315(5) 0.0172(15) Uani 1 1 d . . . . .
N8 N 0.6063(5) -0.0921(7) 1.0613(5) 0.0297(18) Uani 1 1 d . . . . .
C3 C 0.4098(5) 0.7151(7) 0.5185(5) 0.0236(17) Uani 1 1 d . . . . .
H3 H 0.442361 0.769170 0.521953 0.028 Uiso 1 1 calc R U . . .
N4 N 0.4393(4) 0.6242(6) 0.5606(5) 0.0291(17) Uani 1 1 d . . . . .
C29 C 0.6132(5) 0.3693(7) 0.7590(5) 0.0183(15) Uani 1 1 d . . . . .
C28 C 0.6440(4) 0.2011(8) 0.8362(5) 0.0176(13) Uani 1 1 d . . . . .
C4 C 0.3341(4) 0.7331(6) 0.4705(5) 0.019 Uani 1 1 d . . . . .
C34 C 0.6430(4) 0.2896(7) 0.7353(5) 0.0192(15) Uani 1 1 d . . . . .
C18 C 0.1170(5) 0.5585(7) 0.3984(6) 0.0262(19) Uani 1 1 d . . . . .
H18 H 0.132035 0.506654 0.441184 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3141(5) 0.5668(7) 0.5030(5) 0.0198(16) Uani 1 1 d . . . . .
H1 H 0.281387 0.512323 0.498566 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6324(5) 0.0163(7) 0.9763(5) 0.0198(16) Uani 1 1 d . . . . .
C7 C 0.1565(5) 1.1116(6) 0.2841(5) 0.0180(15) Uani 1 1 d . . . . .
C20 C 0.0531(5) 0.7216(7) 0.3295(6) 0.0253(19) Uani 1 1 d . . . . .
H20 H 0.025519 0.782503 0.326344 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3017(5) 0.8348(6) 0.4247(5) 0.0176(15) Uani 1 1 d . . . . .
C24 C 0.6542(6) -0.1640(7) 1.0629(6) 0.0278(19) Uani 1 1 d . . . . .
H24 H 0.663242 -0.228465 1.093095 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3904(5) 0.5505(7) 0.5513(6) 0.0234(17) Uani 1 1 d . . . . .
H2 H 0.408768 0.484119 0.579010 0.028 Uiso 1 1 calc R U . . .
C25 C 0.5963(5) -0.0026(8) 1.0183(5) 0.0223(16) Uani 1 1 d . . . . .
H25 H 0.563459 0.049971 1.016182 0.027 Uiso 1 1 calc R U . . .
C40 C 0.7684(5) 0.0167(6) 0.8300(5) 0.0196(16) Uani 1 1 d . . . . .
H40 H 0.776088 0.080995 0.809492 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0247(5) 1.0710(7) 0.1937(5) 0.0195(16) Uani 1 1 d . . . . .
H11 H -0.015621 1.022300 0.172964 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6227(5) 0.3977(7) 0.6207(6) 0.0242(17) Uani 1 1 d . . . . .
H32 H 0.625387 0.407963 0.572812 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1381(5) 0.5471(7) 0.3396(6) 0.0227(17) Uani 1 1 d . . . . .
H17 H 0.168494 0.488423 0.345169 0.027 Uiso 1 1 calc R U . . .
C38 C 0.6838(5) -0.1273(7) 0.8157(5) 0.0191(15) Uani 1 1 d . . . . .
C42 C 0.8162(5) -0.1261(7) 0.9332(5) 0.0206(16) Uani 1 1 d . . . . .
H42 H 0.856300 -0.157484 0.983204 0.025 Uiso 1 1 calc R U . . .
C39 C 0.6958(5) -0.0304(6) 0.7863(5) 0.0202(16) Uani 1 1 d . . . . .
H39 H 0.655554 0.003079 0.737660 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1446(5) 1.2175(7) 0.2566(5) 0.0214(17) Uani 1 1 d . . . . .
H8 H 0.184608 1.266904 0.278841 0.026 Uiso 1 1 calc R U . . .
C43 C 0.7457(5) -0.1736(7) 0.8900(5) 0.0211(16) Uani 1 1 d . . . . .
H43 H 0.738778 -0.238414 0.910572 0.025 Uiso 1 1 calc R U . . .
C41 C 0.8276(5) -0.0297(7) 0.9015(5) 0.0232(18) Uani 1 1 d . . . . .
C9 C 0.0714(5) 1.2475(7) 0.1950(6) 0.0264(18) Uani 1 1 d . . . . .
H9 H 0.061705 1.317846 0.173339 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6904(5) -0.1460(7) 1.0215(5) 0.0220(16) Uani 1 1 d . . . . .
H23 H 0.723598 -0.198087 1.023905 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0120(5) 1.1749(7) 0.1647(5) 0.0221(17) Uani 1 1 d . . . . .
H10 H -0.037444 1.197446 0.123802 0.026 Uiso 1 1 calc R U . . .
C33 C 0.6486(5) 0.3045(7) 0.6655(5) 0.0225(17) Uani 1 1 d . . . . .
H33 H 0.669837 0.251116 0.649539 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1157(5) 0.6197(7) 0.2732(6) 0.0214(16) Uani 1 1 d . . . . .
C21 C 0.0729(4) 0.7079(8) 0.2695(5) 0.0224(15) Uani 1 1 d . . . . .
H21 H 0.056986 0.759035 0.226029 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6083(5) -0.1827(8) 0.7686(6) 0.0291(19) Uani 1 1 d . . . . .
H36 H 0.606363 -0.231473 0.808935 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1373(5) 0.6044(8) 0.2101(6) 0.029 Uani 1 1 d . . . . .
H14 H 0.103929 0.547508 0.170489 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5923(5) 0.4778(7) 0.6445(6) 0.0263(18) Uani 1 1 d . . . . .
H31 H 0.574393 0.541566 0.612714 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1907(4) 0.9298(6) 0.3367(5) 0.0157(14) Uani 1 1 d . . . . .
C22 C 0.0532(6) 0.6603(13) 0.4558(7) 0.048(3) Uani 1 1 d . . . . .
H22A H 0.023415 0.725154 0.442532 0.071 Uiso 1 1 calc R U . . .
H22B H 0.023822 0.599059 0.453544 0.071 Uiso 1 1 calc R U . . .
H22C H 0.098465 0.666130 0.512492 0.071 Uiso 1 1 calc R U . . .
C44 C 0.9036(5) 0.0229(9) 0.9483(6) 0.033(2) Uani 1 1 d . . . . .
H44A H 0.938777 -0.020504 0.997174 0.050 Uiso 1 1 calc R U . . .
H44B H 0.921470 0.029581 0.910653 0.050 Uiso 1 1 calc R U . . .
H44C H 0.899847 0.093580 0.967315 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5425(5) -0.1073(9) 0.7329(7) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.546645 -0.064985 0.778705 0.053 Uiso 1 1 calc R U . . .
H35B H 0.542261 -0.060003 0.691759 0.053 Uiso 1 1 calc R U . . .
H35C H 0.495982 -0.148295 0.705326 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5886(6) 0.4632(8) 0.7162(7) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.569332 0.517446 0.734019 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0741(5) 0.6458(9) 0.3935(6) 0.031(2) Uani 1 1 d . . . . .
C37 C 0.6043(7) -0.2495(11) 0.7005(8) 0.052(4) Uani 1 1 d . . . . .
H37A H 0.647495 -0.297215 0.725393 0.079 Uiso 1 1 calc R U . . .
H37B H 0.558302 -0.291536 0.672627 0.079 Uiso 1 1 calc R U . . .
H37C H 0.604581 -0.203243 0.659060 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1204(11) 0.7079(13) 0.1552(10) 0.075(5) Uani 1 1 d . . . . .
H13A H 0.068903 0.730740 0.132028 0.112 Uiso 1 1 calc R U . . .
H13B H 0.154822 0.764491 0.190486 0.112 Uiso 1 1 calc R U . . .
H13C H 0.126907 0.692459 0.108898 0.112 Uiso 1 1 calc R U . . .
C15 C 0.2144(5) 0.5681(9) 0.2457(7) 0.035 Uani 1 1 d . . . . .
H15A H 0.223238 0.560539 0.200406 0.053 Uiso 1 1 calc R U . . .
H15B H 0.249338 0.620301 0.286817 0.053 Uiso 1 1 calc R U . . .
H15C H 0.221923 0.499433 0.273602 0.053 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 N1 2.098(7) . ?
Ru1 N2 2.131(7) . ?
Ru1 C17 2.169(8) . ?
Ru1 C21 2.187(8) . ?
Ru1 C20 2.189(8) . ?
Ru1 C18 2.209(9) . ?
Ru1 C16 2.217(9) . ?
Ru1 C19 2.238(9) . ?
Ru1 Cl1 2.404(2) . ?
Ru2 N5 2.074(7) . ?
Ru2 N6 2.133(7) . ?
Ru2 C39 2.179(8) . ?
Ru2 C43 2.182(8) . ?
Ru2 C38 2.191(8) . ?
Ru2 C42 2.206(8) . ?
Ru2 C40 2.210(8) . ?
Ru2 C41 2.235(8) . ?
Ru2 Cl2 2.411(2) . ?
S2 C29 1.743(8) . ?
S2 C28 1.770(9) . ?
S1 C7 1.731(8) . ?
S1 C6 1.773(8) . ?
O2 C27 1.221(10) . ?
O1 C5 1.245(10) . ?
N5 C26 1.320(11) . ?
N5 C23 1.374(11) . ?
N3 C6 1.303(11) . ?
N3 C12 1.382(10) . ?
N7 C28 1.303(10) . ?
N7 C34 1.396(11) . ?
N2 C5 1.339(11) . ?
N2 C6 1.409(10) . ?
N6 C27 1.362(10) . ?
N6 C28 1.379(11) . ?
N1 C1 1.305(11) . ?
N1 C4 1.351(10) . ?
C12 C7 1.397(11) . ?
C12 C11 1.409(11) . ?
C27 C26 1.481(11) . ?
N8 C25 1.337(13) . ?
N8 C24 1.354(13) . ?
C3 N4 1.339(12) . ?
C3 C4 1.375(11) . ?
N4 C2 1.338(12) . ?
C29 C30 1.366(12) . ?
C29 C34 1.389(12) . ?
C4 C5 1.488(11) . ?
C34 C33 1.404(11) . ?
C18 C19 1.404(15) . ?
C18 C17 1.421(14) . ?
C1 C2 1.382(12) . ?
C26 C25 1.400(11) . ?
C7 C8 1.404(12) . ?
C20 C19 1.410(15) . ?
C20 C21 1.424(12) . ?
C24 C23 1.390(13) . ?
C40 C41 1.380(12) . ?
C40 C39 1.431(12) . ?
C11 C10 1.388(11) . ?
C32 C33 1.375(12) . ?
C32 C31 1.400(12) . ?
C17 C16 1.410(12) . ?
C38 C39 1.421(11) . ?
C38 C43 1.428(12) . ?
C38 C36 1.521(12) . ?
C42 C43 1.398(13) . ?
C42 C41 1.432(13) . ?
C8 C9 1.399(12) . ?
C41 C44 1.515(12) . ?
C9 C10 1.408(13) . ?
C16 C21 1.417(13) . ?
C16 C14 1.513(13) . ?
C36 C37 1.503(15) . ?
C36 C35 1.517(14) . ?
C14 C15 1.473(14) . ?
C14 C13 1.581(18) . ?
C31 C30 1.417(13) . ?
C22 C19 1.486(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 77.5(3) . . ?
N1 Ru1 C17 91.6(3) . . ?
N2 Ru1 C17 134.7(3) . . ?
N1 Ru1 C21 142.6(3) . . ?
N2 Ru1 C21 95.7(3) . . ?
C17 Ru1 C21 67.0(3) . . ?
N1 Ru1 C20 169.5(3) . . ?
N2 Ru1 C20 112.8(3) . . ?
C17 Ru1 C20 79.6(3) . . ?
C21 Ru1 C20 38.0(3) . . ?
N1 Ru1 C18 102.8(3) . . ?
N2 Ru1 C18 172.3(3) . . ?
C17 Ru1 C18 37.9(4) . . ?
C21 Ru1 C18 79.3(3) . . ?
C20 Ru1 C18 66.6(4) . . ?
N1 Ru1 C16 108.0(3) . . ?
N2 Ru1 C16 104.3(3) . . ?
C17 Ru1 C16 37.5(3) . . ?
C21 Ru1 C16 37.5(3) . . ?
C20 Ru1 C16 68.4(3) . . ?
C18 Ru1 C16 68.1(3) . . ?
N1 Ru1 C19 133.6(4) . . ?
N2 Ru1 C19 146.1(4) . . ?
C17 Ru1 C19 67.5(4) . . ?
C21 Ru1 C19 67.7(3) . . ?
C20 Ru1 C19 37.1(4) . . ?
C18 Ru1 C19 36.8(4) . . ?
C16 Ru1 C19 80.7(3) . . ?
N1 Ru1 Cl1 83.0(2) . . ?
N2 Ru1 Cl1 82.31(19) . . ?
C17 Ru1 Cl1 140.5(2) . . ?
C21 Ru1 Cl1 133.1(2) . . ?
C20 Ru1 Cl1 100.0(2) . . ?
C18 Ru1 Cl1 105.4(3) . . ?
C16 Ru1 Cl1 168.1(2) . . ?
C19 Ru1 Cl1 88.3(3) . . ?
N5 Ru2 N6 76.4(3) . . ?
N5 Ru2 C39 129.1(3) . . ?
N6 Ru2 C39 92.7(3) . . ?
N5 Ru2 C43 93.8(3) . . ?
N6 Ru2 C43 145.9(3) . . ?
C39 Ru2 C43 68.0(3) . . ?
N5 Ru2 C38 99.5(3) . . ?
N6 Ru2 C38 110.5(3) . . ?
C39 Ru2 C38 38.0(3) . . ?
C43 Ru2 C38 38.1(3) . . ?
N5 Ru2 C42 113.9(3) . . ?
N6 Ru2 C42 169.7(3) . . ?
C39 Ru2 C42 80.3(3) . . ?
C43 Ru2 C42 37.2(3) . . ?
C38 Ru2 C42 68.3(3) . . ?
N5 Ru2 C40 167.0(3) . . ?
N6 Ru2 C40 103.1(3) . . ?
C39 Ru2 C40 38.0(3) . . ?
C43 Ru2 C40 79.4(3) . . ?
C38 Ru2 C40 68.3(3) . . ?
C42 Ru2 C40 66.8(3) . . ?
N5 Ru2 C41 149.6(3) . . ?
N6 Ru2 C41 132.5(3) . . ?
C39 Ru2 C41 67.3(3) . . ?
C43 Ru2 C41 67.2(3) . . ?
C38 Ru2 C41 80.3(3) . . ?
C42 Ru2 C41 37.6(3) . . ?
C40 Ru2 C41 36.2(3) . . ?
N5 Ru2 Cl2 83.7(2) . . ?
N6 Ru2 Cl2 84.6(2) . . ?
C39 Ru2 Cl2 145.6(2) . . ?
C43 Ru2 Cl2 127.3(2) . . ?
C38 Ru2 Cl2 164.9(2) . . ?
C42 Ru2 Cl2 96.9(2) . . ?
C40 Ru2 Cl2 109.3(2) . . ?
C41 Ru2 Cl2 89.5(2) . . ?
C29 S2 C28 88.5(4) . . ?
C7 S1 C6 88.3(4) . . ?
C26 N5 C23 117.1(7) . . ?
C26 N5 Ru2 116.9(6) . . ?
C23 N5 Ru2 125.9(6) . . ?
C6 N3 C12 110.1(7) . . ?
C28 N7 C34 109.4(7) . . ?
C5 N2 C6 117.6(7) . . ?
C5 N2 Ru1 116.2(5) . . ?
C6 N2 Ru1 124.9(5) . . ?
C27 N6 C28 118.6(7) . . ?
C27 N6 Ru2 116.1(5) . . ?
C28 N6 Ru2 125.0(5) . . ?
C1 N1 C4 118.9(8) . . ?
C1 N1 Ru1 126.6(6) . . ?
C4 N1 Ru1 114.2(6) . . ?
N3 C12 C7 116.0(7) . . ?
N3 C12 C11 124.6(8) . . ?
C7 C12 C11 119.4(8) . . ?
O2 C27 N6 127.7(8) . . ?
O2 C27 C26 120.6(7) . . ?
N6 C27 C26 111.6(7) . . ?
C25 N8 C24 116.4(8) . . ?
N4 C3 C4 122.4(8) . . ?
C3 N4 C2 115.7(8) . . ?
C30 C29 C34 122.0(8) . . ?
C30 C29 S2 128.6(7) . . ?
C34 C29 S2 109.3(6) . . ?
N7 C28 N6 121.1(8) . . ?
N7 C28 S2 116.1(7) . . ?
N6 C28 S2 122.8(6) . . ?
N1 C4 C3 119.8(8) . . ?
N1 C4 C5 118.0(7) . . ?
C3 C4 C5 122.2(8) . . ?
C29 C34 N7 116.6(7) . . ?
C29 C34 C33 119.9(8) . . ?
N7 C34 C33 123.4(8) . . ?
C19 C18 C17 120.4(8) . . ?
C19 C18 Ru1 72.7(5) . . ?
C17 C18 Ru1 69.6(5) . . ?
N1 C1 C2 120.4(8) . . ?
N5 C26 C25 121.6(8) . . ?
N5 C26 C27 117.6(7) . . ?
C25 C26 C27 120.7(8) . . ?
C12 C7 C8 122.3(8) . . ?
C12 C7 S1 109.8(6) . . ?
C8 C7 S1 127.9(7) . . ?
C19 C20 C21 120.8(9) . . ?
C19 C20 Ru1 73.3(5) . . ?
C21 C20 Ru1 70.9(5) . . ?
O1 C5 N2 127.7(8) . . ?
O1 C5 C4 119.2(7) . . ?
N2 C5 C4 113.1(7) . . ?
N8 C24 C23 121.7(9) . . ?
N4 C2 C1 122.7(8) . . ?
N8 C25 C26 122.3(8) . . ?
C41 C40 C39 121.0(8) . . ?
C41 C40 Ru2 72.9(5) . . ?
C39 C40 Ru2 69.8(4) . . ?
C10 C11 C12 119.1(8) . . ?
C33 C32 C31 121.1(8) . . ?
C16 C17 C18 122.3(8) . . ?
C16 C17 Ru1 73.1(5) . . ?
C18 C17 Ru1 72.6(5) . . ?
C39 C38 C43 117.9(8) . . ?
C39 C38 C36 121.7(8) . . ?
C43 C38 C36 120.4(8) . . ?
C39 C38 Ru2 70.6(5) . . ?
C43 C38 Ru2 70.6(5) . . ?
C36 C38 Ru2 131.7(6) . . ?
C43 C42 C41 119.6(8) . . ?
C43 C42 Ru2 70.5(5) . . ?
C41 C42 Ru2 72.3(5) . . ?
C38 C39 C40 120.1(7) . . ?
C38 C39 Ru2 71.5(5) . . ?
C40 C39 Ru2 72.1(5) . . ?
C9 C8 C7 117.3(8) . . ?
C42 C43 C38 121.7(8) . . ?
C42 C43 Ru2 72.4(5) . . ?
C38 C43 Ru2 71.3(5) . . ?
C40 C41 C42 119.7(8) . . ?
C40 C41 C44 120.3(9) . . ?
C42 C41 C44 120.0(8) . . ?
C40 C41 Ru2 70.9(5) . . ?
C42 C41 Ru2 70.1(5) . . ?
C44 C41 Ru2 129.8(6) . . ?
C8 C9 C10 121.0(8) . . ?
N5 C23 C24 120.8(8) . . ?
C11 C10 C9 120.8(8) . . ?
C32 C33 C34 118.9(8) . . ?
C17 C16 C21 116.6(8) . . ?
C17 C16 C14 121.4(8) . . ?
C21 C16 C14 121.9(8) . . ?
C17 C16 Ru1 69.4(5) . . ?
C21 C16 Ru1 70.1(5) . . ?
C14 C16 Ru1 130.5(6) . . ?
C16 C21 C20 121.4(8) . . ?
C16 C21 Ru1 72.4(5) . . ?
C20 C21 Ru1 71.1(5) . . ?
C37 C36 C35 111.4(9) . . ?
C37 C36 C38 107.7(8) . . ?
C35 C36 C38 113.9(8) . . ?
C15 C14 C16 115.3(9) . . ?
C15 C14 C13 110.7(10) . . ?
C16 C14 C13 111.0(9) . . ?
C32 C31 C30 119.7(8) . . ?
N3 C6 N2 122.5(7) . . ?
N3 C6 S1 115.8(6) . . ?
N2 C6 S1 121.7(6) . . ?
C29 C30 C31 118.4(8) . . ?
C18 C19 C20 118.3(8) . . ?
C18 C19 C22 121.0(11) . . ?
C20 C19 C22 120.6(11) . . ?
C18 C19 Ru1 70.5(5) . . ?
C20 C19 Ru1 69.6(5) . . ?
C22 C19 Ru1 130.1(7) . . ?

_refine_diff_density_max         2.206
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.161

