# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_rgsm05
_database_code_depnum_ccdc_archive 'CCDC 2092515'
loop_
_audit_author_name
_audit_author_address
'Rakesh Ganguly'
;Shiv Nadar University, Greater Noida, India
India
;
_audit_update_record             
;
2021-06-26 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H138 Cl4 N12 O9 Ru4 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2806.94
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0233(4)
_cell_length_b                   17.3526(6)
_cell_length_c                   16.4133(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.3076(9)
_cell_angle_gamma                90
_cell_volume                     3098.25(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9463
_cell_measurement_theta_min      2.3880
_cell_measurement_theta_max      28.3193
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1442

_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            49699
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             15382
_reflns_number_gt                14993
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0681
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.004
_refine_ls_number_reflns         15382
_refine_ls_number_parameters     875
_refine_ls_number_restraints     1176
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+3.5546P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(2)

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.53247(3) 0.42725(2) 0.50296(2) 0.01053(7) Uani d . . . 1.0 . .
Ru Ru2 1.03515(3) 0.99245(2) 0.01381(2) 0.01116(7) Uani d . . . 1.0 . .
C C1 0.6080(4) 0.5034(2) 0.4129(2) 0.0190(8) Uani d . . . 1.0 . .
C C2 0.6985(4) 0.4892(3) 0.4814(3) 0.0210(8) Uani d . . . 1.0 . .
H H2 0.771497 0.459526 0.473825 0.025 Uiso calc U . R 1.0 . .
C C3 0.6748(4) 0.5028(3) 0.5630(2) 0.0198(8) Uani d . . . 1.0 . .
H H3 0.733046 0.483092 0.60977 0.024 Uiso calc U . R 1.0 . .
C C4 0.5608(4) 0.5321(3) 0.5775(3) 0.0164(8) Uani d . . . 1.0 . .
C C5 0.4685(4) 0.5447(2) 0.5074(2) 0.0140(8) Uani d . . . 1.0 . .
H H5 0.383746 0.553687 0.516142 0.017 Uiso calc U . R 1.0 . .
C C6 0.4906(4) 0.5308(2) 0.4266(2) 0.0152(8) Uani d . . . 1.0 . .
H H6 0.42119 0.529985 0.380968 0.018 Uiso calc U . R 1.0 . .
C C7 0.6286(5) 0.4868(3) 0.3269(3) 0.0308(10) Uani d . . . 1.0 . .
H H7A 0.655925 0.532781 0.302887 0.046 Uiso calc U . R 1.0 . .
H H7B 0.553095 0.46954 0.294499 0.046 Uiso calc U . R 1.0 . .
H H7C 0.68992 0.447374 0.328071 0.046 Uiso calc U . R 1.0 . .
C C8 0.5296(5) 0.5467(3) 0.6633(3) 0.0244(9) Uani d . . . 1.0 . .
H H8 0.444909 0.529527 0.663108 0.029 Uiso calc U . R 1.0 . .
C C9 0.6118(6) 0.5029(3) 0.7317(3) 0.0416(13) Uani d . . . 1.0 . .
H H9A 0.611169 0.449086 0.718143 0.062 Uiso calc U . R 1.0 . .
H H9B 0.581633 0.509809 0.782892 0.062 Uiso calc U . R 1.0 . .
H H9C 0.69427 0.522304 0.73703 0.062 Uiso calc U . R 1.0 . .
C C10 0.5339(6) 0.6338(3) 0.6797(3) 0.0323(11) Uani d . . . 1.0 . .
H H10A 0.617185 0.651639 0.684183 0.048 Uiso calc U . R 1.0 . .
H H10B 0.503681 0.644317 0.730195 0.048 Uiso calc U . R 1.0 . .
H H10C 0.483625 0.659905 0.63488 0.048 Uiso calc U . R 1.0 . .
C C11 0.5430(4) 0.3036(2) 0.6152(2) 0.0119(7) Uani d . . . 1.0 . .
C C44 1.0713(4) 1.1863(3) 0.1740(2) 0.0165(8) Uani d . . . 1.0 . .
C C12 0.5899(4) 0.2378(2) 0.6676(2) 0.0143(7) Uani d . . . 1.0 . .
S S1 0.49498(19) 0.18380(17) 0.71794(19) 0.0178(4) Uani d U P D 0.758(3) A 1
C C13 0.7093(9) 0.2118(7) 0.6841(7) 0.0208(17) Uani d U P D 0.758(3) A 1
H H13 0.772878 0.234174 0.661501 0.025 Uiso calc U P R 0.758(3) A 1
C C14 0.7270(9) 0.1480(6) 0.7384(8) 0.0186(12) Uani d U P D 0.758(3) A 1
H H14 0.801932 0.123941 0.75643 0.022 Uiso calc U P R 0.758(3) A 1
C C15 0.6183(7) 0.1274(6) 0.7602(7) 0.0169(12) Uani d U P D 0.758(3) A 1
H H15 0.610633 0.086188 0.795222 0.02 Uiso calc U P R 0.758(3) A 1
S S1A 0.7406(6) 0.2139(6) 0.6758(6) 0.0209(14) Uani d U P D 0.242(3) A 2
C C13A 0.519(3) 0.186(2) 0.713(3) 0.015(2) Uani d U P D 0.242(3) A 2
H H13A 0.434806 0.190342 0.712219 0.018 Uiso calc U P R 0.242(3) A 2
C C14A 0.596(2) 0.129(2) 0.757(2) 0.0174(19) Uani d U P D 0.242(3) A 2
H H14A 0.570997 0.090544 0.789935 0.021 Uiso calc U P R 0.242(3) A 2
C C15A 0.711(3) 0.141(2) 0.742(3) 0.0184(19) Uani d U P D 0.242(3) A 2
H H15A 0.77463 0.109473 0.766564 0.022 Uiso calc U P R 0.242(3) A 2
S S2 0.96788(15) 1.23681(9) 0.22096(9) 0.0167(3) Uani d U P D 0.758(3) A 1
C C45 1.1856(8) 1.2190(6) 0.1928(6) 0.0205(14) Uani d U P D 0.758(3) A 1
H H45 1.254848 1.201372 0.172836 0.025 Uiso calc U P R 0.758(3) A 1
C C46 1.1854(6) 1.2847(5) 0.2478(6) 0.0213(13) Uani d U P D 0.758(3) A 1
H H46 1.254758 1.313643 0.267815 0.026 Uiso calc U P R 0.758(3) A 1
C C47 1.0717(6) 1.2986(5) 0.2663(5) 0.0198(12) Uani d U P D 0.758(3) A 1
H H47 1.054258 1.338398 0.300611 0.024 Uiso calc U P R 0.758(3) A 1
S S2A 1.2214(7) 1.2134(6) 0.1833(6) 0.0327(16) Uani d U P D 0.242(3) A 2
C C45A 1.0137(19) 1.2325(13) 0.2130(13) 0.019(2) Uani d U P D 0.242(3) A 2
H H45A 0.929343 1.230497 0.213028 0.023 Uiso calc U P R 0.242(3) A 2
C C46A 1.100(2) 1.2925(17) 0.2607(18) 0.020(2) Uani d U P D 0.242(3) A 2
H H46A 1.077311 1.330746 0.294885 0.024 Uiso calc U P R 0.242(3) A 2
C C47A 1.215(2) 1.2805(18) 0.2446(19) 0.022(2) Uani d U P D 0.242(3) A 2
H H47A 1.282365 1.309405 0.267859 0.026 Uiso calc U P R 0.242(3) A 2
C C16 0.2765(4) 0.3993(2) 0.5546(2) 0.0136(7) Uani d . . . 1.0 . .
H H16 0.235062 0.377272 0.593809 0.016 Uiso calc U . R 1.0 . .
C C17 0.2055(3) 0.4509(2) 0.4940(2) 0.0124(7) Uani d . . . 1.0 . .
C C18 0.2137(4) 0.4451(2) 0.4103(2) 0.0150(8) Uani d . . . 1.0 . .
H H18 0.270576 0.411541 0.393413 0.018 Uiso calc U . R 1.0 . .
C C19 0.1382(3) 0.4888(3) 0.3516(2) 0.0147(7) Uani d . . . 1.0 . .
H H19 0.146367 0.484648 0.296243 0.018 Uiso calc U . R 1.0 . .
C C20 0.0496(4) 0.5393(2) 0.3747(2) 0.0135(7) Uani d . . . 1.0 . .
C C21 -0.0298(4) 0.5844(3) 0.3152(2) 0.0171(8) Uani d . . . 1.0 . .
H H21 -0.022416 0.580882 0.259628 0.021 Uiso calc U . R 1.0 . .
C C22 -0.1145(4) 0.6317(3) 0.3382(3) 0.0196(8) Uani d . . . 1.0 . .
H H22 -0.16613 0.659311 0.298192 0.024 Uiso calc U . R 1.0 . .
C C23 -0.1270(4) 0.6404(2) 0.4236(2) 0.0152(7) Uani d . . . 1.0 . .
C C24 -0.2147(4) 0.6894(3) 0.4493(3) 0.0177(8) Uani d . . . 1.0 . .
H H24 -0.266892 0.717768 0.410165 0.021 Uiso calc U . R 1.0 . .
C C25 -0.2247(4) 0.6963(3) 0.5323(3) 0.0203(8) Uani d . . . 1.0 . .
H H25 -0.284104 0.728452 0.548217 0.024 Uiso calc U . R 1.0 . .
C C26 -0.1465(4) 0.6553(3) 0.5914(3) 0.0187(8) Uani d . . . 1.0 . .
H H26 -0.153509 0.660735 0.646786 0.022 Uiso calc U . R 1.0 . .
C C27 -0.0570(4) 0.6060(2) 0.5689(2) 0.0136(7) Uani d . . . 1.0 . .
C C28 0.0252(4) 0.5627(3) 0.6284(2) 0.0148(8) Uani d . . . 1.0 . .
H H28 0.021551 0.568729 0.684227 0.018 Uiso calc U . R 1.0 . .
C C29 0.1076(4) 0.5136(2) 0.6051(2) 0.0153(8) Uani d . . . 1.0 . .
H H29 0.159106 0.486132 0.645445 0.018 Uiso calc U . R 1.0 . .
C C30 0.1186(3) 0.5022(2) 0.5199(2) 0.0124(7) Uani d . . . 1.0 . .
C C31 0.0402(4) 0.5460(2) 0.4594(2) 0.0119(7) Uani d . . . 1.0 . .
C C32 -0.0486(4) 0.5972(3) 0.4839(2) 0.0124(7) Uani d . . . 1.0 . .
C C33 1.1391(5) 0.9222(3) -0.0653(3) 0.0280(9) Uani d . . . 1.0 . .
C C34 1.0181(5) 0.8924(3) -0.0674(3) 0.0227(10) Uani d . . . 1.0 . .
H H34 0.959984 0.894009 -0.119333 0.027 Uiso calc U . R 1.0 . .
C C35 0.9754(4) 0.8730(3) 0.0055(3) 0.0174(8) Uani d . . . 1.0 . .
H H35 0.887734 0.861852 0.002976 0.021 Uiso calc U . R 1.0 . .
C C36 1.0490(4) 0.8852(2) 0.0847(3) 0.0162(8) Uani d . . . 1.0 . .
C C37 1.1670(4) 0.9167(2) 0.0854(3) 0.0211(8) Uani d . . . 1.0 . .
H H37 1.213176 0.935374 0.137761 0.025 Uiso calc U . R 1.0 . .
C C38 1.2108(4) 0.9343(3) 0.0105(3) 0.0275(9) Uani d . . . 1.0 . .
H H38 1.285237 0.965765 0.013172 0.033 Uiso calc U . R 1.0 . .
C C39 1.1823(6) 0.9435(3) -0.1453(3) 0.0508(17) Uani d . . . 1.0 . .
H H39A 1.256057 0.973671 -0.133495 0.076 Uiso calc U . R 1.0 . .
H H39B 1.119617 0.973001 -0.179056 0.076 Uiso calc U . R 1.0 . .
H H39C 1.198519 0.897479 -0.174094 0.076 Uiso calc U . R 1.0 . .
C C40 0.9967(5) 0.8659(3) 0.1617(3) 0.0267(10) Uani d . . . 1.0 . .
H H40 0.909955 0.881242 0.152413 0.032 Uiso calc U . R 1.0 . .
C C41 1.0600(7) 0.9075(3) 0.2383(3) 0.0538(18) Uani d . . . 1.0 . .
H H41A 1.141491 0.887237 0.253916 0.081 Uiso calc U . R 1.0 . .
H H41B 1.013982 0.899869 0.282522 0.081 Uiso calc U . R 1.0 . .
H H41C 1.064555 0.961536 0.226789 0.081 Uiso calc U . R 1.0 . .
C C42 1.0022(6) 0.7784(3) 0.1747(3) 0.0328(11) Uani d . . . 1.0 . .
H H42A 0.959029 0.753216 0.126513 0.049 Uiso calc U . R 1.0 . .
H H42B 0.964617 0.765378 0.221691 0.049 Uiso calc U . R 1.0 . .
H H42C 1.086437 0.761937 0.184025 0.049 Uiso calc U . R 1.0 . .
C C43 1.0323(4) 1.1185(2) 0.1222(2) 0.0134(7) Uani d . . . 1.0 . .
C C48 0.7722(4) 1.0166(2) 0.0580(2) 0.0147(8) Uani d . . . 1.0 . .
H H48 0.726789 1.040335 0.094058 0.018 Uiso calc U . R 1.0 . .
C C49 0.7070(4) 0.9620(3) -0.0011(2) 0.0158(8) Uani d . . . 1.0 . .
C C50 0.7180(4) 0.9645(3) -0.0847(2) 0.0173(8) Uani d . . . 1.0 . .
H H50 0.774766 0.997697 -0.102308 0.021 Uiso calc U . R 1.0 . .
C C51 0.6460(4) 0.9183(3) -0.1416(2) 0.0199(8) Uani d . . . 1.0 . .
H H51 0.656059 0.920336 -0.196704 0.024 Uiso calc U . R 1.0 . .
C C52 0.5586(4) 0.8687(3) -0.1180(2) 0.0170(8) Uani d . . . 1.0 . .
C C53 0.4806(4) 0.8200(3) -0.1760(2) 0.0233(9) Uani d . . . 1.0 . .
H H53 0.490146 0.820248 -0.231247 0.028 Uiso calc U . R 1.0 . .
C C54 0.3941(4) 0.7742(3) -0.1513(3) 0.0209(9) Uani d . . . 1.0 . .
H H54 0.34504 0.74383 -0.190069 0.025 Uiso calc U . R 1.0 . .
C C55 0.3763(4) 0.7715(3) -0.0672(3) 0.0175(8) Uani d . . . 1.0 . .
C C56 0.2852(4) 0.7259(3) -0.0407(3) 0.0205(8) Uani d . . . 1.0 . .
H H56 0.234525 0.695872 -0.079001 0.025 Uiso calc U . R 1.0 . .
C C57 0.2692(4) 0.7246(3) 0.0404(3) 0.0225(9) Uani d . . . 1.0 . .
H H57 0.207112 0.694546 0.05627 0.027 Uiso calc U . R 1.0 . .
C C58 0.3449(4) 0.7678(3) 0.0990(3) 0.0191(8) Uani d . . . 1.0 . .
H H58 0.333705 0.76625 0.153963 0.023 Uiso calc U . R 1.0 . .
C C59 0.4382(4) 0.8139(2) 0.0760(2) 0.0150(8) Uani d . . . 1.0 . .
C C60 0.5195(4) 0.8588(3) 0.1353(2) 0.0179(8) Uani d . . . 1.0 . .
H H60 0.512447 0.855954 0.190957 0.021 Uiso calc U . R 1.0 . .
C C61 0.6066(4) 0.9054(2) 0.1111(2) 0.0173(8) Uani d . . . 1.0 . .
H H61 0.658432 0.933449 0.150729 0.021 Uiso calc U . R 1.0 . .
C C62 0.6200(3) 0.9123(2) 0.0262(2) 0.0134(8) Uani d . . . 1.0 . .
C C63 0.5449(4) 0.8659(2) -0.0332(2) 0.0139(7) Uani d . . . 1.0 . .
C C64 0.4545(3) 0.8168(3) -0.0077(2) 0.0134(8) Uani d . . . 1.0 . .
C C65 0.4177(5) 0.1116(4) 1.0614(4) 0.0450(15) Uani d . . . 1.0 . .
H H65 0.365704 0.127485 1.097429 0.054 Uiso calc U . R 1.0 . .
C C66 0.2811(5) 0.1844(4) 0.9609(4) 0.0471(16) Uani d . . . 1.0 . .
H H66A 0.24931 0.199153 1.009737 0.071 Uiso calc U . R 1.0 . .
H H66B 0.216837 0.161123 0.922287 0.071 Uiso calc U . R 1.0 . .
H H66C 0.311312 0.229249 0.936337 0.071 Uiso calc U . R 1.0 . .
C C67 0.4392(10) 0.0969(5) 0.9193(5) 0.100(4) Uani d . . . 1.0 . .
H H67A 0.515824 0.122876 0.918151 0.149 Uiso calc U . R 1.0 . .
H H67B 0.387653 0.101999 0.866554 0.149 Uiso calc U . R 1.0 . .
H H67C 0.454525 0.043293 0.931318 0.149 Uiso calc U . R 1.0 . .
C C68 0.1752(9) 0.8117(5) 0.6228(5) 0.075(2) Uani d . . . 1.0 . .
H H68 0.23011 0.786995 0.663409 0.09 Uiso calc U . R 1.0 . .
C C69 0.0909(6) 0.8118(4) 0.4740(5) 0.0558(18) Uani d . . . 1.0 . .
H H69A 0.037495 0.851236 0.488823 0.084 Uiso calc U . R 1.0 . .
H H69B 0.042653 0.772047 0.443538 0.084 Uiso calc U . R 1.0 . .
H H69C 0.145858 0.833632 0.440442 0.084 Uiso calc U . R 1.0 . .
C C70 0.2348(6) 0.7117(4) 0.5383(4) 0.0492(16) Uani d . . . 1.0 . .
H H70A 0.306168 0.726642 0.515467 0.074 Uiso calc U . R 1.0 . .
H H70B 0.186913 0.675925 0.501684 0.074 Uiso calc U . R 1.0 . .
H H70C 0.259963 0.687696 0.591006 0.074 Uiso calc U . R 1.0 . .
Cl Cl1 0.47885(10) 0.33133(6) 0.39774(6) 0.01595(19) Uani d . . . 1.0 . .
Cl Cl2 0.97848(9) 1.08377(6) -0.09549(6) 0.01515(19) Uani d . . . 1.0 . .
N N1 0.3906(3) 0.38172(19) 0.55866(18) 0.0108(6) Uani d . . . 1.0 . .
N N2 0.4275(3) 0.32230(19) 0.61583(19) 0.0120(6) Uani d . . . 1.0 . .
N N3 0.8882(3) 1.03541(19) 0.06526(19) 0.0121(6) Uani d . . . 1.0 . .
N N4 0.9187(3) 1.0958(2) 0.12209(19) 0.0135(6) Uani d . . . 1.0 . .
N N5 0.1616(5) 0.7791(3) 0.5483(3) 0.0479(13) Uani d . . . 1.0 . .
N N6 0.3788(4) 0.1307(3) 0.9821(3) 0.0398(11) Uani d . . . 1.0 . .
O O1 0.6166(3) 0.33690(18) 0.57342(17) 0.0153(6) Uani d . . . 1.0 . .
O O2 1.1109(3) 1.08650(18) 0.08211(17) 0.0152(6) Uani d . . . 1.0 . .
O O3 0.1297(6) 0.8652(5) 0.6440(5) 0.114(3) Uani d U . . 1.0 . .
O O6 0.5102(5) 0.0766(3) 1.0950(3) 0.0714(14) Uani d . . . 1.0 . .
O O7 0.7191(9) 0.0935(6) 0.2365(5) 0.059(2) Uani d . P D 0.5 . .
H H7D 0.661303 0.10894 0.20356 0.088 Uiso d U P DG 0.5 . .
H H7E 0.77948 0.086334 0.216623 0.088 Uiso d U P DG 0.5 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 O1 . 2.076(3) ?
Ru1 N1 . 2.090(3) ?
Ru1 C3 . 2.156(4) ?
Ru1 C5 . 2.161(4) ?
Ru1 C4 . 2.187(4) ?
Ru1 C6 . 2.197(4) ?
Ru1 C2 . 2.200(4) ?
Ru1 C1 . 2.241(4) ?
Ru1 Cl1 . 2.4026(10) ?
Ru2 O2 . 2.077(3) ?
Ru2 N3 . 2.083(3) ?
Ru2 C37 . 2.161(4) ?
Ru2 C35 . 2.173(5) ?
Ru2 C34 . 2.179(4) ?
Ru2 C36 . 2.188(4) ?
Ru2 C38 . 2.192(4) ?
Ru2 C33 . 2.228(4) ?
Ru2 Cl2 . 2.3994(10) ?
C1 C2 . 1.399(6) ?
C1 C6 . 1.430(6) ?
C1 C7 . 1.494(5) ?
C2 C3 . 1.425(6) ?
C3 C4 . 1.411(6) ?
C4 C5 . 1.425(6) ?
C4 C8 . 1.524(6) ?
C5 C6 . 1.408(6) ?
C8 C9 . 1.526(6) ?
C8 C10 . 1.534(7) ?
C11 O1 . 1.282(5) ?
C11 N2 . 1.315(5) ?
C11 C12 . 1.473(5) ?
C44 C45A . 1.26(2) ?
C44 C45 . 1.371(10) ?
C44 C43 . 1.474(6) ?
C44 S2A . 1.703(9) ?
C44 S2 . 1.717(5) ?
C12 C13 . 1.376(10) ?
C12 C13A . 1.46(3) ?
C12 S1A . 1.696(8) ?
C12 S1 . 1.713(5) ?
S1 C15 . 1.727(7) ?
C13 C14 . 1.414(15) ?
C14 C15 . 1.353(8) ?
S1A C15A . 1.73(2) ?
C13A C14A . 1.43(3) ?
C14A C15A . 1.35(2) ?
S2 C47 . 1.655(8) ?
C45 C46 . 1.453(11) ?
C46 C47 . 1.358(8) ?
S2A C47A . 1.55(2) ?
C45A C46A . 1.54(2) ?
C46A C47A . 1.35(2) ?
C16 N1 . 1.285(5) ?
C16 C17 . 1.467(5) ?
C17 C18 . 1.395(5) ?
C17 C30 . 1.422(5) ?
C18 C19 . 1.392(5) ?
C19 C20 . 1.409(6) ?
C20 C31 . 1.416(5) ?
C20 C21 . 1.433(5) ?
C21 C22 . 1.343(6) ?
C22 C23 . 1.438(6) ?
C23 C24 . 1.402(6) ?
C23 C32 . 1.418(6) ?
C24 C25 . 1.390(6) ?
C25 C26 . 1.385(6) ?
C26 C27 . 1.401(6) ?
C27 C32 . 1.422(5) ?
C27 C28 . 1.432(5) ?
C28 C29 . 1.346(6) ?
C29 C30 . 1.438(5) ?
C30 C31 . 1.425(5) ?
C31 C32 . 1.427(6) ?
C33 C38 . 1.378(7) ?
C33 C34 . 1.426(7) ?
C33 C39 . 1.513(6) ?
C34 C35 . 1.397(6) ?
C35 C36 . 1.432(6) ?
C36 C37 . 1.409(6) ?
C36 C40 . 1.508(6) ?
C37 C38 . 1.426(6) ?
C40 C41 . 1.518(7) ?
C40 C42 . 1.533(7) ?
C43 O2 . 1.295(5) ?
C43 N4 . 1.313(5) ?
C48 N3 . 1.306(5) ?
C48 C49 . 1.460(6) ?
C49 C50 . 1.398(5) ?
C49 C62 . 1.416(5) ?
C50 C51 . 1.379(6) ?
C51 C52 . 1.393(6) ?
C52 C63 . 1.425(5) ?
C52 C53 . 1.446(6) ?
C53 C54 . 1.353(7) ?
C54 C55 . 1.426(6) ?
C55 C56 . 1.402(6) ?
C55 C64 . 1.429(6) ?
C56 C57 . 1.372(6) ?
C57 C58 . 1.388(6) ?
C58 C59 . 1.403(6) ?
C59 C64 . 1.414(5) ?
C59 C60 . 1.441(6) ?
C60 C61 . 1.362(6) ?
C61 C62 . 1.431(5) ?
C62 C63 . 1.421(5) ?
C63 C64 . 1.425(6) ?
C65 O6 . 1.237(7) ?
C65 N6 . 1.343(8) ?
C66 N6 . 1.425(8) ?
C67 N6 . 1.440(8) ?
C68 O3 . 1.136(10) ?
C68 N5 . 1.334(9) ?
C69 N5 . 1.452(9) ?
C70 N5 . 1.445(9) ?
N1 N2 . 1.409(4) ?
N3 N4 . 1.407(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ru1 N1 . . 76.67(12) ?
O1 Ru1 C3 . . 88.76(14) ?
N1 Ru1 C3 . . 124.79(14) ?
O1 Ru1 C5 . . 144.31(13) ?
N1 Ru1 C5 . . 94.02(14) ?
C3 Ru1 C5 . . 68.20(16) ?
O1 Ru1 C4 . . 107.82(14) ?
N1 Ru1 C4 . . 96.83(15) ?
C3 Ru1 C4 . . 37.90(17) ?
C5 Ru1 C4 . . 38.25(15) ?
O1 Ru1 C6 . . 165.79(14) ?
N1 Ru1 C6 . . 117.11(15) ?
C3 Ru1 C6 . . 80.41(16) ?
C5 Ru1 C6 . . 37.68(15) ?
C4 Ru1 C6 . . 68.70(17) ?
O1 Ru1 C2 . . 98.65(15) ?
N1 Ru1 C2 . . 162.93(14) ?
C3 Ru1 C2 . . 38.18(15) ?
C5 Ru1 C2 . . 80.18(17) ?
C4 Ru1 C2 . . 68.68(17) ?
C6 Ru1 C2 . . 67.16(17) ?
O1 Ru1 C1 . . 129.26(14) ?
N1 Ru1 C1 . . 153.56(14) ?
C3 Ru1 C1 . . 67.81(15) ?
C5 Ru1 C1 . . 67.92(16) ?
C4 Ru1 C1 . . 81.01(16) ?
C6 Ru1 C1 . . 37.56(15) ?
C2 Ru1 C1 . . 36.70(15) ?
O1 Ru1 Cl1 . . 85.01(9) ?
N1 Ru1 Cl1 . . 86.45(9) ?
C3 Ru1 Cl1 . . 145.67(12) ?
C5 Ru1 Cl1 . . 129.32(11) ?
C4 Ru1 Cl1 . . 167.16(12) ?
C6 Ru1 Cl1 . . 98.74(12) ?
C2 Ru1 Cl1 . . 109.70(11) ?
C1 Ru1 Cl1 . . 90.52(11) ?
O2 Ru2 N3 . . 76.77(12) ?
O2 Ru2 C37 . . 90.46(15) ?
N3 Ru2 C37 . . 119.73(15) ?
O2 Ru2 C35 . . 151.01(14) ?
N3 Ru2 C35 . . 96.84(15) ?
C37 Ru2 C35 . . 67.90(17) ?
O2 Ru2 C34 . . 160.69(16) ?
N3 Ru2 C34 . . 122.53(17) ?
C37 Ru2 C34 . . 80.33(17) ?
C35 Ru2 C34 . . 37.45(17) ?
O2 Ru2 C36 . . 113.20(14) ?
N3 Ru2 C36 . . 94.62(15) ?
C37 Ru2 C36 . . 37.81(16) ?
C35 Ru2 C36 . . 38.35(16) ?
C34 Ru2 C36 . . 68.86(18) ?
O2 Ru2 C38 . . 95.46(16) ?
N3 Ru2 C38 . . 157.40(15) ?
C37 Ru2 C38 . . 38.24(17) ?
C35 Ru2 C38 . . 79.60(18) ?
C34 Ru2 C38 . . 66.88(19) ?
C36 Ru2 C38 . . 68.65(18) ?
O2 Ru2 C33 . . 122.99(17) ?
N3 Ru2 C33 . . 159.92(17) ?
C37 Ru2 C33 . . 67.69(17) ?
C35 Ru2 C33 . . 67.71(18) ?
C34 Ru2 C33 . . 37.72(19) ?
C36 Ru2 C33 . . 81.17(16) ?
C38 Ru2 C33 . . 36.32(18) ?
O2 Ru2 Cl2 . . 85.29(8) ?
N3 Ru2 Cl2 . . 86.63(9) ?
C37 Ru2 Cl2 . . 151.58(12) ?
C35 Ru2 Cl2 . . 122.94(12) ?
C34 Ru2 Cl2 . . 94.73(13) ?
C36 Ru2 Cl2 . . 161.29(12) ?
C38 Ru2 Cl2 . . 114.18(13) ?
C33 Ru2 Cl2 . . 91.26(12) ?
C2 C1 C6 . . 118.6(4) ?
C2 C1 C7 . . 121.8(4) ?
C6 C1 C7 . . 119.5(4) ?
C2 C1 Ru1 . . 70.1(2) ?
C6 C1 Ru1 . . 69.6(2) ?
C7 C1 Ru1 . . 129.7(3) ?
C1 C2 C3 . . 120.7(4) ?
C1 C2 Ru1 . . 73.2(2) ?
C3 C2 Ru1 . . 69.3(2) ?
C4 C3 C2 . . 121.5(4) ?
C4 C3 Ru1 . . 72.2(2) ?
C2 C3 Ru1 . . 72.6(2) ?
C3 C4 C5 . . 117.2(4) ?
C3 C4 C8 . . 123.8(4) ?
C5 C4 C8 . . 118.9(4) ?
C3 C4 Ru1 . . 69.9(2) ?
C5 C4 Ru1 . . 69.9(2) ?
C8 C4 Ru1 . . 128.5(3) ?
C6 C5 C4 . . 121.7(4) ?
C6 C5 Ru1 . . 72.6(3) ?
C4 C5 Ru1 . . 71.8(2) ?
C5 C6 C1 . . 120.2(4) ?
C5 C6 Ru1 . . 69.8(2) ?
C1 C6 Ru1 . . 72.9(2) ?
C4 C8 C9 . . 113.6(4) ?
C4 C8 C10 . . 108.7(4) ?
C9 C8 C10 . . 111.4(4) ?
O1 C11 N2 . . 126.2(4) ?
O1 C11 C12 . . 117.9(3) ?
N2 C11 C12 . . 115.8(4) ?
C45A C44 C43 . . 132.6(10) ?
C45 C44 C43 . . 129.2(5) ?
C45A C44 S2A . . 110.0(10) ?
C43 C44 S2A . . 117.4(5) ?
C45 C44 S2 . . 109.9(5) ?
C43 C44 S2 . . 120.9(3) ?
C13 C12 C11 . . 127.2(6) ?
C13A C12 C11 . . 127.0(12) ?
C13A C12 S1A . . 114.0(12) ?
C11 C12 S1A . . 118.9(4) ?
C13 C12 S1 . . 111.4(5) ?
C11 C12 S1 . . 121.4(3) ?
C12 S1 C15 . . 90.0(4) ?
C12 C13 C14 . . 114.3(9) ?
C15 C14 C13 . . 109.6(10) ?
C14 C15 S1 . . 114.7(9) ?
C12 S1A C15A . . 86.9(12) ?
C14A C13A C12 . . 111.(2) ?
C15A C14A C13A . . 107.(3) ?
C14A C15A S1A . . 120.(3) ?
C47 S2 C44 . . 94.1(3) ?
C44 C45 C46 . . 111.8(6) ?
C47 C46 C45 . . 111.9(7) ?
C46 C47 S2 . . 112.3(6) ?
C47A S2A C44 . . 96.7(10) ?
C44 C45A C46A . . 111.5(16) ?
C47A C46A C45A . . 109.(2) ?
C46A C47A S2A . . 113.(2) ?
N1 C16 C17 . . 126.2(4) ?
C18 C17 C30 . . 119.6(3) ?
C18 C17 C16 . . 120.8(4) ?
C30 C17 C16 . . 119.4(3) ?
C19 C18 C17 . . 121.0(4) ?
C18 C19 C20 . . 121.1(3) ?
C19 C20 C31 . . 118.6(4) ?
C19 C20 C21 . . 122.0(3) ?
C31 C20 C21 . . 119.4(4) ?
C22 C21 C20 . . 121.1(4) ?
C21 C22 C23 . . 121.3(4) ?
C24 C23 C32 . . 118.9(4) ?
C24 C23 C22 . . 122.4(4) ?
C32 C23 C22 . . 118.7(4) ?
C25 C24 C23 . . 120.9(4) ?
C26 C25 C24 . . 120.3(4) ?
C25 C26 C27 . . 121.0(4) ?
C26 C27 C32 . . 118.9(4) ?
C26 C27 C28 . . 122.4(4) ?
C32 C27 C28 . . 118.6(4) ?
C29 C28 C27 . . 121.4(4) ?
C28 C29 C30 . . 122.0(4) ?
C17 C30 C31 . . 119.2(3) ?
C17 C30 C29 . . 122.9(3) ?
C31 C30 C29 . . 117.9(4) ?
C20 C31 C30 . . 120.5(4) ?
C20 C31 C32 . . 119.3(3) ?
C30 C31 C32 . . 120.2(3) ?
C23 C32 C27 . . 120.0(4) ?
C23 C32 C31 . . 120.1(3) ?
C27 C32 C31 . . 119.9(4) ?
C38 C33 C34 . . 118.4(4) ?
C38 C33 C39 . . 122.1(5) ?
C34 C33 C39 . . 119.4(5) ?
C38 C33 Ru2 . . 70.4(2) ?
C34 C33 Ru2 . . 69.3(2) ?
C39 C33 Ru2 . . 129.4(3) ?
C35 C34 C33 . . 120.7(4) ?
C35 C34 Ru2 . . 71.0(3) ?
C33 C34 Ru2 . . 73.0(3) ?
C34 C35 C36 . . 121.5(4) ?
C34 C35 Ru2 . . 71.5(3) ?
C36 C35 Ru2 . . 71.4(2) ?
C37 C36 C35 . . 116.8(4) ?
C37 C36 C40 . . 123.8(4) ?
C35 C36 C40 . . 119.4(4) ?
C37 C36 Ru2 . . 70.1(2) ?
C35 C36 Ru2 . . 70.3(2) ?
C40 C36 Ru2 . . 129.1(3) ?
C36 C37 C38 . . 121.2(4) ?
C36 C37 Ru2 . . 72.1(2) ?
C38 C37 Ru2 . . 72.1(2) ?
C33 C38 C37 . . 121.4(4) ?
C33 C38 Ru2 . . 73.3(3) ?
C37 C38 Ru2 . . 69.7(2) ?
C36 C40 C41 . . 113.7(5) ?
C36 C40 C42 . . 108.9(4) ?
C41 C40 C42 . . 110.6(4) ?
O2 C43 N4 . . 125.9(4) ?
O2 C43 C44 . . 118.6(4) ?
N4 C43 C44 . . 115.5(4) ?
N3 C48 C49 . . 126.3(4) ?
C50 C49 C62 . . 120.0(4) ?
C50 C49 C48 . . 121.4(4) ?
C62 C49 C48 . . 118.1(3) ?
C51 C50 C49 . . 120.9(4) ?
C50 C51 C52 . . 121.3(4) ?
C51 C52 C63 . . 118.6(4) ?
C51 C52 C53 . . 122.8(4) ?
C63 C52 C53 . . 118.6(4) ?
C54 C53 C52 . . 121.2(4) ?
C53 C54 C55 . . 121.6(4) ?
C56 C55 C54 . . 122.4(4) ?
C56 C55 C64 . . 118.8(4) ?
C54 C55 C64 . . 118.8(4) ?
C57 C56 C55 . . 121.4(4) ?
C56 C57 C58 . . 120.4(4) ?
C57 C58 C59 . . 120.5(4) ?
C58 C59 C64 . . 119.7(4) ?
C58 C59 C60 . . 121.9(4) ?
C64 C59 C60 . . 118.3(4) ?
C61 C60 C59 . . 120.9(4) ?
C60 C61 C62 . . 121.5(4) ?
C49 C62 C63 . . 118.5(3) ?
C49 C62 C61 . . 122.8(4) ?
C63 C62 C61 . . 118.8(3) ?
C62 C63 C52 . . 120.6(4) ?
C62 C63 C64 . . 119.6(3) ?
C52 C63 C64 . . 119.8(4) ?
C59 C64 C63 . . 120.7(4) ?
C59 C64 C55 . . 119.1(4) ?
C63 C64 C55 . . 120.1(3) ?
O6 C65 N6 . . 131.6(6) ?
O3 C68 N5 . . 129.7(10) ?
C16 N1 N2 . . 112.5(3) ?
C16 N1 Ru1 . . 133.0(3) ?
N2 N1 Ru1 . . 114.3(2) ?
C11 N2 N1 . . 110.5(3) ?
C48 N3 N4 . . 111.8(3) ?
C48 N3 Ru2 . . 133.5(3) ?
N4 N3 Ru2 . . 114.6(2) ?
C43 N4 N3 . . 110.5(3) ?
C68 N5 C70 . . 117.8(7) ?
C68 N5 C69 . . 124.7(7) ?
C70 N5 C69 . . 117.0(5) ?
C65 N6 C66 . . 120.6(5) ?
C65 N6 C67 . . 118.7(6) ?
C66 N6 C67 . . 120.7(6) ?
C11 O1 Ru1 . . 111.9(2) ?
C43 O2 Ru2 . . 111.6(3) ?


# start Validation Reply Form
_vrf_PLAT910_rgsm05              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: This is probably due to fixed beamstop, a limitation 
of the Instrument.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_rgsm06
_database_code_depnum_ccdc_archive 'CCDC 2092521'
loop_
_audit_author_name
_audit_author_address
'Rakesh Ganguly'
;Shiv Nadar University, Greater Noida, India
India
;
_audit_update_record             
;
2021-06-26 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            1aprc
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H19 Cl N2 O Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         568.03

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.1813(16)
_cell_length_b                   13.2549(9)
_cell_length_c                   14.7463(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.7758(16)
_cell_angle_gamma                90
_cell_volume                     4643.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.3502
_cell_measurement_theta_max      29.6276
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288

_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            38052
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_full        29.64
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             6542
_reflns_number_gt                5863
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0789
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         6542
_refine_ls_number_parameters     344
_refine_ls_number_restraints     519
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+10.1500P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.031
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.38687(2) 0.50333(2) 0.00960(2) 0.01570(5) Uani d . . . 1.0 . .
C C1 0.33683(9) 0.36663(15) 0.00796(17) 0.0317(4) Uani d . . . 1.0 . .
H H1 0.299089 0.371143 0.022898 0.038 Uiso calc U . R 1.0 . .
C C2 0.38334(11) 0.35869(15) 0.07974(16) 0.0343(5) Uani d . . . 1.0 . .
H H2 0.377811 0.357308 0.143893 0.041 Uiso calc U . R 1.0 . .
C C3 0.43813(11) 0.37259(16) 0.06044(19) 0.0388(5) Uani d . . . 1.0 . .
H H3 0.469899 0.381206 0.11186 0.047 Uiso calc U . R 1.0 . .
C C4 0.44573(10) 0.39330(16) -0.0290(2) 0.0382(5) Uani d . . . 1.0 . .
H H4 0.48263 0.415678 -0.039538 0.046 Uiso calc U . R 1.0 . .
C C5 0.39819(12) 0.40160(16) -0.10049(16) 0.0366(5) Uani d . . . 1.0 . .
H H5 0.402803 0.429745 -0.16008 0.044 Uiso calc U . R 1.0 . .
C C6 0.34390(10) 0.38710(15) -0.08295(16) 0.0326(4) Uani d . . . 1.0 . .
H H6 0.311196 0.405176 -0.130086 0.039 Uiso calc U . R 1.0 . .
C C7 0.37342(7) 0.68865(13) -0.08574(11) 0.0170(3) Uani d . . . 1.0 . .
C C8 0.38139(7) 0.76538(13) -0.15410(12) 0.0189(3) Uani d . . . 1.0 . .
S S1 0.44551(3) 0.77716(7) -0.18634(6) 0.0279(2) Uani d U P D 0.813(3) A 1
C C9 0.3426(2) 0.8283(6) -0.2054(6) 0.0274(11) Uani d U P D 0.813(3) A 1
H H9 0.305405 0.83257 -0.197442 0.033 Uiso calc U P R 0.813(3) A 1
C C10 0.3641(2) 0.8857(5) -0.2709(6) 0.0278(9) Uani d U P D 0.813(3) A 1
H H10 0.343006 0.930884 -0.311611 0.033 Uiso calc U P R 0.813(3) A 1
C C11 0.4199(2) 0.8669(4) -0.2673(2) 0.0295(8) Uani d U P D 0.813(3) A 1
H H11 0.441625 0.898954 -0.304522 0.035 Uiso calc U P R 0.813(3) A 1
S S1A 0.3271(2) 0.8256(6) -0.2159(6) 0.0246(11) Uani d U P D 0.187(3) A 2
C C9A 0.4347(7) 0.7979(14) -0.1735(13) 0.032(3) Uani d U P D 0.187(3) A 2
H H9A 0.469624 0.775257 -0.142879 0.038 Uiso calc U P R 0.187(3) A 2
C C10A 0.4261(9) 0.870(2) -0.2461(14) 0.031(2) Uani d U P D 0.187(3) A 2
H H10A 0.454518 0.895851 -0.274024 0.037 Uiso calc U P R 0.187(3) A 2
C C11A 0.3716(9) 0.895(3) -0.269(3) 0.026(2) Uani d U P D 0.187(3) A 2
H H11A 0.358933 0.946381 -0.310732 0.031 Uiso calc U P R 0.187(3) A 2
C C12 0.27357(7) 0.60750(13) 0.02999(12) 0.0174(3) Uani d . . . 1.0 . .
H H12 0.248415 0.659594 0.01033 0.021 Uiso calc U . R 1.0 . .
C C13 0.25671(7) 0.53262(13) 0.09253(12) 0.0173(3) Uani d . . . 1.0 . .
C C14 0.29432(8) 0.50238(13) 0.17166(13) 0.0195(3) Uani d . . . 1.0 . .
H H14 0.33101 0.526868 0.182502 0.023 Uiso calc U . R 1.0 . .
C C15 0.27756(8) 0.43631(14) 0.23417(12) 0.0210(3) Uani d . . . 1.0 . .
H H15 0.303233 0.416594 0.286233 0.025 Uiso calc U . R 1.0 . .
C C16 0.22240(7) 0.39882(13) 0.21994(12) 0.0177(3) Uani d . . . 1.0 . .
C C17 0.20379(8) 0.33125(14) 0.28471(12) 0.0217(3) Uani d . . . 1.0 . .
H H17 0.229374 0.309252 0.336003 0.026 Uiso calc U . R 1.0 . .
C C18 0.14991(8) 0.29937(14) 0.27223(13) 0.0222(3) Uani d . . . 1.0 . .
H H18 0.13889 0.256656 0.315626 0.027 Uiso calc U . R 1.0 . .
C C19 0.10935(7) 0.33006(13) 0.19338(13) 0.0193(3) Uani d . . . 1.0 . .
C C20 0.05336(8) 0.29646(14) 0.17885(14) 0.0222(3) Uani d . . . 1.0 . .
H H20 0.04156 0.254755 0.222251 0.027 Uiso calc U . R 1.0 . .
C C21 0.01545(8) 0.32483(14) 0.10043(15) 0.0261(4) Uani d . . . 1.0 . .
H H21 -0.021419 0.301385 0.091385 0.031 Uiso calc U . R 1.0 . .
C C22 0.03206(8) 0.38797(14) 0.03526(14) 0.0232(3) Uani d . . . 1.0 . .
H H22 0.006298 0.405956 -0.01729 0.028 Uiso calc U . R 1.0 . .
C C23 0.08727(7) 0.42478(13) 0.04798(12) 0.0185(3) Uani d . . . 1.0 . .
C C24 0.10578(8) 0.49315(13) -0.01610(13) 0.0203(3) Uani d . . . 1.0 . .
H H24 0.080274 0.514105 -0.067901 0.024 Uiso calc U . R 1.0 . .
C C25 0.15948(8) 0.52779(14) -0.00286(12) 0.0198(3) Uani d . . . 1.0 . .
H H25 0.169945 0.572053 -0.045593 0.024 Uiso calc U . R 1.0 . .
C C26 0.20045(8) 0.49747(12) 0.07579(12) 0.0162(3) Uani d . . . 1.0 . .
C C27 0.18332(7) 0.42965(13) 0.14054(11) 0.0163(3) Uani d . . . 1.0 . .
C C28 0.12670(7) 0.39486(12) 0.12676(12) 0.0169(3) Uani d . . . 1.0 . .
Cl Cl1 0.43062(2) 0.59612(3) 0.14356(3) 0.02230(9) Uani d . . . 1.0 . .
N N1 0.32032(6) 0.60745(10) -0.00020(10) 0.0155(3) Uani d . . . 1.0 . .
N N2 0.32588(6) 0.69243(11) -0.05505(10) 0.0170(3) Uani d . . . 1.0 . .
O O1 0.41207(5) 0.62095(10) -0.06568(9) 0.0198(2) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 O1 . 2.0706(13) ?
Ru1 N1 . 2.1043(14) ?
Ru1 C5 . 2.167(2) ?
Ru1 C1 . 2.176(2) ?
Ru1 C3 . 2.180(2) ?
Ru1 C4 . 2.186(2) ?
Ru1 C6 . 2.188(2) ?
Ru1 C2 . 2.188(2) ?
Ru1 Cl1 . 2.3985(5) ?
C1 C2 . 1.397(3) ?
C1 C6 . 1.409(3) ?
C2 C3 . 1.418(4) ?
C3 C4 . 1.392(4) ?
C4 C5 . 1.412(4) ?
C5 C6 . 1.398(3) ?
C7 O1 . 1.289(2) ?
C7 N2 . 1.313(2) ?
C7 C8 . 1.470(2) ?
C8 C9 . 1.372(7) ?
C8 C9A . 1.437(18) ?
C8 S1A . 1.657(7) ?
C8 S1 . 1.7116(19) ?
S1 C11 . 1.717(4) ?
C9 C10 . 1.405(9) ?
C10 C11 . 1.363(5) ?
S1A C11A . 1.714(18) ?
C9A C10A . 1.420(18) ?
C10A C11A . 1.340(16) ?
C12 N1 . 1.290(2) ?
C12 C13 . 1.464(2) ?
C13 C14 . 1.397(2) ?
C13 C26 . 1.415(2) ?
C14 C15 . 1.386(2) ?
C15 C16 . 1.402(2) ?
C16 C27 . 1.420(2) ?
C16 C17 . 1.441(2) ?
C17 C18 . 1.349(3) ?
C18 C19 . 1.433(3) ?
C19 C20 . 1.403(2) ?
C19 C28 . 1.426(2) ?
C20 C21 . 1.387(3) ?
C21 C22 . 1.389(3) ?
C22 C23 . 1.401(2) ?
C23 C28 . 1.415(2) ?
C23 C24 . 1.440(2) ?
C24 C25 . 1.357(3) ?
C25 C26 . 1.435(2) ?
C26 C27 . 1.428(2) ?
C27 C28 . 1.423(2) ?
N1 N2 . 1.4078(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ru1 N1 . . 76.55(5) ?
O1 Ru1 C5 . . 88.61(7) ?
N1 Ru1 C5 . . 123.98(8) ?
O1 Ru1 C1 . . 147.10(8) ?
N1 Ru1 C1 . . 97.40(7) ?
C5 Ru1 C1 . . 67.75(9) ?
O1 Ru1 C3 . . 125.27(8) ?
N1 Ru1 C3 . . 157.39(9) ?
C5 Ru1 C3 . . 67.64(10) ?
C1 Ru1 C3 . . 67.74(9) ?
O1 Ru1 C4 . . 95.26(7) ?
N1 Ru1 C4 . . 161.16(9) ?
C5 Ru1 C4 . . 37.84(10) ?
C1 Ru1 C4 . . 80.17(8) ?
C3 Ru1 C4 . . 37.18(10) ?
O1 Ru1 C6 . . 110.42(7) ?
N1 Ru1 C6 . . 98.69(7) ?
C5 Ru1 C6 . . 37.45(9) ?
C1 Ru1 C6 . . 37.68(9) ?
C3 Ru1 C6 . . 80.09(9) ?
C4 Ru1 C6 . . 67.93(9) ?
O1 Ru1 C2 . . 162.70(7) ?
N1 Ru1 C2 . . 120.68(8) ?
C5 Ru1 C2 . . 80.24(8) ?
C1 Ru1 C2 . . 37.33(9) ?
C3 Ru1 C2 . . 37.89(10) ?
C4 Ru1 C2 . . 67.86(9) ?
C6 Ru1 C2 . . 67.78(9) ?
O1 Ru1 Cl1 . . 85.80(4) ?
N1 Ru1 Cl1 . . 86.23(4) ?
C5 Ru1 Cl1 . . 146.94(8) ?
C1 Ru1 Cl1 . . 126.49(7) ?
C3 Ru1 Cl1 . . 89.39(7) ?
C4 Ru1 Cl1 . . 110.36(7) ?
C6 Ru1 Cl1 . . 163.71(6) ?
C2 Ru1 Cl1 . . 96.32(6) ?
C2 C1 C6 . . 120.8(2) ?
C2 C1 Ru1 . . 71.77(12) ?
C6 C1 Ru1 . . 71.59(12) ?
C1 C2 C3 . . 119.2(2) ?
C1 C2 Ru1 . . 70.89(12) ?
C3 C2 Ru1 . . 70.78(12) ?
C4 C3 C2 . . 120.6(2) ?
C4 C3 Ru1 . . 71.64(13) ?
C2 C3 Ru1 . . 71.33(12) ?
C3 C4 C5 . . 119.3(2) ?
C3 C4 Ru1 . . 71.19(12) ?
C5 C4 Ru1 . . 70.33(12) ?
C6 C5 C4 . . 120.8(2) ?
C6 C5 Ru1 . . 72.08(12) ?
C4 C5 Ru1 . . 71.83(12) ?
C5 C6 C1 . . 119.2(2) ?
C5 C6 Ru1 . . 70.47(12) ?
C1 C6 Ru1 . . 70.73(12) ?
O1 C7 N2 . . 126.25(16) ?
O1 C7 C8 . . 117.16(15) ?
N2 C7 C8 . . 116.46(15) ?
C9 C8 C7 . . 129.4(3) ?
C9A C8 C7 . . 125.5(7) ?
C9A C8 S1A . . 113.2(7) ?
C7 C8 S1A . . 121.2(3) ?
C9 C8 S1 . . 110.7(3) ?
C7 C8 S1 . . 119.69(14) ?
C8 S1 C11 . . 91.66(18) ?
C8 C9 C10 . . 113.9(5) ?
C11 C10 C9 . . 111.4(5) ?
C10 C11 S1 . . 112.3(4) ?
C8 S1A C11A . . 90.5(9) ?
C10A C9A C8 . . 110.0(14) ?
C11A C10A C9A . . 111.(2) ?
C10A C11A S1A . . 115.0(19) ?
N1 C12 C13 . . 125.61(16) ?
C14 C13 C26 . . 120.37(16) ?
C14 C13 C12 . . 120.41(15) ?
C26 C13 C12 . . 119.02(15) ?
C15 C14 C13 . . 120.73(17) ?
C14 C15 C16 . . 120.86(17) ?
C15 C16 C27 . . 119.28(15) ?
C15 C16 C17 . . 121.82(16) ?
C27 C16 C17 . . 118.89(16) ?
C18 C17 C16 . . 121.16(17) ?
C17 C18 C19 . . 121.26(16) ?
C20 C19 C28 . . 119.07(17) ?
C20 C19 C18 . . 121.90(16) ?
C28 C19 C18 . . 119.02(16) ?
C21 C20 C19 . . 120.65(17) ?
C20 C21 C22 . . 120.59(17) ?
C21 C22 C23 . . 120.58(18) ?
C22 C23 C28 . . 119.44(16) ?
C22 C23 C24 . . 122.47(17) ?
C28 C23 C24 . . 118.10(16) ?
C25 C24 C23 . . 121.68(17) ?
C24 C25 C26 . . 121.28(17) ?
C13 C26 C27 . . 118.69(16) ?
C13 C26 C25 . . 123.00(15) ?
C27 C26 C25 . . 118.30(16) ?
C16 C27 C28 . . 119.90(15) ?
C16 C27 C26 . . 120.07(15) ?
C28 C27 C26 . . 120.01(15) ?
C23 C28 C27 . . 120.60(15) ?
C23 C28 C19 . . 119.65(16) ?
C27 C28 C19 . . 119.75(16) ?
C12 N1 N2 . . 112.45(14) ?
C12 N1 Ru1 . . 133.22(12) ?
N2 N1 Ru1 . . 114.21(10) ?
C7 N2 N1 . . 110.58(14) ?
C7 O1 Ru1 . . 111.94(11) ?

