# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_SB_PB_16_0m
_database_code_depnum_ccdc_archive 'CCDC 2321839'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H18 O4 Ru S6'
_chemical_formula_weight         471.61

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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'

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

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

_cell_length_a                   10.3358(10)
_cell_length_b                   11.1063(10)
_cell_length_c                   30.191(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3465.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    473
_cell_measurement_theta_min      2.699
_cell_measurement_theta_max      27.106

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4519
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51507
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.699
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1916
_reflns_number_gt                1728
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+0.5000P] 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         1916
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.500000 0.250000 0.37407(2) 0.0306(2) Uani 1 2 d S T P . .
S2 S 0.64324(8) 0.32213(7) 0.43272(2) 0.0432(3) Uani 1 1 d . . . . .
S1 S 0.45734(9) 0.45904(7) 0.38481(3) 0.0428(3) Uani 1 1 d . . . . .
S3 S 0.34979(8) 0.23623(8) 0.32033(3) 0.0476(3) Uani 1 1 d . . . . .
O2 O 0.3640(2) 0.3273(3) 0.28494(8) 0.0697(8) Uani 1 1 d . . . . .
O1 O 0.5921(3) 0.55050(19) 0.45117(9) 0.0606(7) Uani 1 1 d . . . . .
C1 C 0.5672(3) 0.4554(3) 0.42595(9) 0.0381(6) Uani 1 1 d . . . . .
C3 C 0.1877(3) 0.2529(4) 0.33938(17) 0.0761(13) Uani 1 1 d . . . . .
H3A H 0.178768 0.328648 0.354375 0.114 Uiso 1 1 calc R U . . .
H3B H 0.167266 0.188582 0.359458 0.114 Uiso 1 1 calc R U . . .
H3C H 0.129590 0.250352 0.314586 0.114 Uiso 1 1 calc R U . . .
C4 C 0.3365(4) 0.0939(4) 0.29463(14) 0.0763(13) Uani 1 1 d . . . . .
H4A H 0.277422 0.099113 0.270177 0.115 Uiso 1 1 calc R U . . .
H4B H 0.304967 0.036169 0.315687 0.115 Uiso 1 1 calc R U . . .
H4C H 0.419961 0.069076 0.284066 0.115 Uiso 1 1 calc R U . . .
C22 C 0.6778(6) 0.5491(6) 0.4829(2) 0.0535(16) Uiso 0.5 1 d . . P . .
C2 C 0.5304(7) 0.6621(6) 0.4520(3) 0.0558(16) Uiso 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S3 2.2508(8) . ?
Ru1 S3 2.2508(8) 4_655 ?
Ru1 S1 2.3853(8) . ?
Ru1 S1 2.3853(8) 4_655 ?
Ru1 S2 2.4433(7) . ?
Ru1 S2 2.4433(7) 4_655 ?
S2 C1 1.688(3) . ?
S1 C1 1.683(3) . ?
S3 O2 1.478(2) . ?
S3 C4 1.766(4) . ?
S3 C3 1.781(4) . ?
O1 C22 1.305(7) . ?
O1 C1 1.328(3) . ?
O1 C2 1.394(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C22 C22 1.814(13) 3_656 ?

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
S3 Ru1 S3 87.76(5) . 4_655 ?
S3 Ru1 S1 92.10(3) . . ?
S3 Ru1 S1 99.17(3) 4_655 . ?
S3 Ru1 S1 99.17(3) . 4_655 ?
S3 Ru1 S1 92.09(3) 4_655 4_655 ?
S1 Ru1 S1 164.38(4) . 4_655 ?
S3 Ru1 S2 164.30(3) . . ?
S3 Ru1 S2 94.72(3) 4_655 . ?
S1 Ru1 S2 72.20(3) . . ?
S1 Ru1 S2 96.23(3) 4_655 . ?
S3 Ru1 S2 94.71(3) . 4_655 ?
S3 Ru1 S2 164.30(3) 4_655 4_655 ?
S1 Ru1 S2 96.23(3) . 4_655 ?
S1 Ru1 S2 72.21(3) 4_655 4_655 ?
S2 Ru1 S2 87.10(4) . 4_655 ?
C1 S2 Ru1 85.26(10) . . ?
C1 S1 Ru1 87.25(10) . . ?
O2 S3 C4 107.60(18) . . ?
O2 S3 C3 104.84(17) . . ?
C4 S3 C3 99.3(2) . . ?
O2 S3 Ru1 113.94(10) . . ?
C4 S3 Ru1 115.53(14) . . ?
C3 S3 Ru1 114.15(17) . . ?
C22 O1 C1 122.9(4) . . ?
C22 O1 C2 107.9(5) . . ?
C1 O1 C2 129.0(4) . . ?
O1 C1 S1 122.3(2) . . ?
O1 C1 S2 122.5(2) . . ?
S1 C1 S2 115.14(17) . . ?
S3 C3 H3A 109.5 . . ?
S3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C22 C22 167.4(7) . 3_656 ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.212

####################################################################### 
# 
# 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_KP_SB_PB4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2321841'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H26 O4 Ru S6'
_chemical_formula_weight         527.76

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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9281(11)
_cell_length_b                   16.4456(13)
_cell_length_c                   9.3353(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.318(2)
_cell_angle_gamma                90
_cell_volume                     2132.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    345
_cell_measurement_theta_min      1.919
_cell_measurement_theta_max      27.147

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellowish-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.335
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34169
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         27.147
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             2303
_reflns_number_gt                2267
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+0.5000P] 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         2303
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.500000 0.25295(2) 0.250000 0.02569(15) Uani 1 2 d S T P . .
S1 S 0.66610(3) 0.27460(3) 0.32973(5) 0.03271(17) Uani 1 1 d . . . . .
S2 S 0.50599(4) 0.36011(3) 0.42861(6) 0.03472(18) Uani 1 1 d . . . . .
S3 S 0.53365(4) 0.15578(3) 0.09044(5) 0.03566(18) Uani 1 1 d . . . . .
O1 O 0.69103(10) 0.39491(9) 0.51038(15) 0.0354(3) Uani 1 1 d . . . . .
O2 O 0.59148(18) 0.08638(12) 0.1478(2) 0.0676(6) Uani 1 1 d . . . . .
C1 C 0.62753(14) 0.35001(11) 0.43499(19) 0.0288(4) Uani 1 1 d . . . . .
C2 C 0.65758(17) 0.45479(13) 0.6129(2) 0.0385(5) Uani 1 1 d . . . . .
H2 H 0.597766 0.480114 0.572889 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6398(2) 0.4113(2) 0.7498(3) 0.0682(9) Uani 1 1 d . . . . .
H3A H 0.596150 0.367008 0.729118 0.102 Uiso 1 1 calc R U . . .
H3B H 0.612387 0.448492 0.814674 0.102 Uiso 1 1 calc R U . . .
H3C H 0.699665 0.390734 0.793057 0.102 Uiso 1 1 calc R U . . .
C4 C 0.7355(2) 0.51776(16) 0.6315(3) 0.0530(6) Uani 1 1 d . . . . .
H4A H 0.792805 0.493465 0.676367 0.080 Uiso 1 1 calc R U . . .
H4B H 0.714830 0.561124 0.690766 0.080 Uiso 1 1 calc R U . . .
H4C H 0.748748 0.538983 0.539229 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5983(3) 0.1947(2) -0.0528(3) 0.0714(10) Uani 1 1 d . . . . .
H6A H 0.656554 0.220159 -0.013975 0.107 Uiso 1 1 calc R U . . .
H6B H 0.559203 0.233938 -0.106361 0.107 Uiso 1 1 calc R U . . .
H6C H 0.613755 0.150909 -0.115028 0.107 Uiso 1 1 calc R U . . .
C5 C 0.4316(2) 0.11473(18) -0.0120(3) 0.0648(8) Uani 1 1 d . . . . .
H5A H 0.452836 0.077439 -0.082180 0.097 Uiso 1 1 calc R U . . .
H5B H 0.395770 0.158042 -0.059782 0.097 Uiso 1 1 calc R U . . .
H5C H 0.391305 0.086632 0.050759 0.097 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 S3 2.2577(5) . ?
Ru1 S3 2.2577(5) 2_655 ?
Ru1 S1 2.4028(5) . ?
Ru1 S1 2.4028(5) 2_655 ?
Ru1 S2 2.4232(5) . ?
Ru1 S2 2.4232(5) 2_655 ?
S1 C1 1.6945(19) . ?
S2 C1 1.698(2) . ?
S3 O2 1.4743(18) . ?
S3 C5 1.785(3) . ?
S3 C6 1.786(3) . ?
O1 C1 1.315(2) . ?
O1 C2 1.473(2) . ?
C2 C3 1.500(4) . ?
C2 C4 1.501(3) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
S3 Ru1 S3 89.88(3) . 2_655 ?
S3 Ru1 S1 93.81(2) . . ?
S3 Ru1 S1 98.25(2) 2_655 . ?
S3 Ru1 S1 98.25(2) . 2_655 ?
S3 Ru1 S1 93.81(2) 2_655 2_655 ?
S1 Ru1 S1 162.95(3) . 2_655 ?
S3 Ru1 S2 166.08(2) . . ?
S3 Ru1 S2 93.38(2) 2_655 . ?
S1 Ru1 S2 72.338(18) . . ?
S1 Ru1 S2 95.039(19) 2_655 . ?
S3 Ru1 S2 93.38(2) . 2_655 ?
S3 Ru1 S2 166.08(2) 2_655 2_655 ?
S1 Ru1 S2 95.039(19) . 2_655 ?
S1 Ru1 S2 72.339(17) 2_655 2_655 ?
S2 Ru1 S2 86.69(3) . 2_655 ?
C1 S1 Ru1 87.03(7) . . ?
C1 S2 Ru1 86.31(7) . . ?
O2 S3 C5 107.05(14) . . ?
O2 S3 C6 104.91(15) . . ?
C5 S3 C6 99.21(17) . . ?
O2 S3 Ru1 116.30(8) . . ?
C5 S3 Ru1 115.13(10) . . ?
C6 S3 Ru1 112.44(10) . . ?
C1 O1 C2 119.36(16) . . ?
O1 C1 S1 119.44(15) . . ?
O1 C1 S2 126.34(14) . . ?
S1 C1 S2 114.21(11) . . ?
O1 C2 C3 108.4(2) . . ?
O1 C2 C4 105.96(18) . . ?
C3 C2 C4 113.2(2) . . ?
O1 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
C4 C2 H2 109.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.481

####################################################################### 
# 
# 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_SB_AC_CA13
_database_code_depnum_ccdc_archive 'CCDC 2321844'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H18 O3'
_chemical_formula_weight         294.33

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

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

_cell_length_a                   7.4066(5)
_cell_length_b                   34.011(2)
_cell_length_c                   6.1761(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1555.80(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    61
_cell_measurement_theta_min      3.000
_cell_measurement_theta_max      27.128

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24048
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.000
_diffrn_reflns_theta_max         27.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1714
_reflns_number_gt                1396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+0.4921P] 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 409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1714
_refine_ls_number_parameters     102
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1111
_refine_ls_wR_factor_ref         0.2520
_refine_ls_wR_factor_gt          0.2414
_refine_ls_goodness_of_fit_ref   1.445
_refine_ls_restrained_S_all      1.445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4886(6) 0.29761(11) 0.8176(7) 0.0627(13) Uani 1 1 d . . . . .
O2 O 0.500000 0.500000 -0.0247(16) 0.109(3) Uani 1 2 d S T P . .
C3 C 0.4108(8) 0.34187(18) 0.5468(9) 0.0579(15) Uani 1 1 d . . . . .
H3 H 0.351586 0.321493 0.475802 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4959(6) 0.33488(15) 0.7422(9) 0.0450(13) Uani 1 1 d . . . . .
C5 C 0.5797(7) 0.36635(18) 0.8481(10) 0.0518(14) Uani 1 1 d . . . . .
H5 H 0.636865 0.362358 0.980297 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4133(7) 0.37918(19) 0.4564(10) 0.0577(15) Uani 1 1 d . . . . .
H2 H 0.358783 0.383269 0.322635 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5773(7) 0.40320(15) 0.7562(10) 0.0539(15) Uani 1 1 d . . . . .
H6 H 0.633201 0.423774 0.829262 0.065 Uiso 1 1 calc R U . . .
C1 C 0.4960(7) 0.41080(17) 0.5617(11) 0.0546(15) Uani 1 1 d . . . . .
C10 C 0.500000 0.500000 0.169(2) 0.070(3) Uani 1 2 d S T P . .
C8 C 0.5142(8) 0.4519(2) 0.4675(12) 0.070(2) Uani 1 1 d . . . . .
H8 H 0.567710 0.471111 0.553155 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5832(12) 0.28819(18) 1.0131(11) 0.081(2) Uani 1 1 d . . . . .
H7A H 0.707700 0.295608 0.998734 0.122 Uiso 1 1 calc R U . . .
H7B H 0.575221 0.260434 1.039608 0.122 Uiso 1 1 calc R U . . .
H7C H 0.530150 0.302228 1.132014 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4610(9) 0.4617(2) 0.2793(12) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.391792 0.443519 0.203437 0.088 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
O1 C4 1.352(7) . ?
O1 C7 1.432(8) . ?
O2 C10 1.199(13) . ?
C3 C4 1.382(9) . ?
C3 C2 1.387(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(8) . ?
C5 C6 1.376(8) . ?
C5 H5 0.9300 . ?
C2 C1 1.398(9) . ?
C2 H2 0.9300 . ?
C6 C1 1.368(9) . ?
C6 H6 0.9300 . ?
C1 C8 1.519(10) . ?
C10 C9 1.497(10) 2_665 ?
C10 C9 1.497(10) . ?
C8 C9 1.272(10) . ?
C8 H8 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9 0.9300 . ?

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
C4 O1 C7 118.7(5) . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
O1 C4 C3 116.4(5) . . ?
O1 C4 C5 125.0(5) . . ?
C3 C4 C5 118.6(5) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C1 C6 C5 122.7(5) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C1 C2 117.1(5) . . ?
C6 C1 C8 118.1(5) . . ?
C2 C1 C8 124.6(6) . . ?
O2 C10 C9 117.0(6) . 2_665 ?
O2 C10 C9 117.0(6) . . ?
C9 C10 C9 126.0(12) 2_665 . ?
C9 C8 C1 124.3(7) . . ?
C9 C8 H8 117.8 . . ?
C1 C8 H8 117.8 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 C10 125.7(8) . . ?
C8 C9 H9 117.2 . . ?
C10 C9 H9 117.2 . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.271

####################################################################### 
# 
# 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_SB_AC_RX2
_database_code_depnum_ccdc_archive 'CCDC 2321843'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 N2 O2 Ru S4'
_chemical_formula_weight         527.70

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6625(4)
_cell_length_b                   11.4820(4)
_cell_length_c                   16.5225(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.7030(10)
_cell_angle_gamma                90
_cell_volume                     2312.56(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    364
_cell_measurement_theta_min      1.809
_cell_measurement_theta_max      27.134

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.061
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77663
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.809
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5107
_reflns_number_gt                4584
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+0.4319P] 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         5107
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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 0.43197(2) 0.26382(2) 0.65028(2) 0.03992(11) Uani 1 1 d . . . . .
S1 S 0.28048(6) 0.34498(6) 0.69175(5) 0.05487(19) Uani 1 1 d . . . . .
S2 S 0.27569(6) 0.14392(6) 0.59152(4) 0.05229(18) Uani 1 1 d . . . . .
S3 S 0.54653(7) 0.18257(7) 0.57071(5) 0.0590(2) Uani 1 1 d . . . . .
S4 S 0.39615(6) 0.36878(6) 0.52068(4) 0.05010(17) Uani 1 1 d . . . . .
N1 N 0.56265(17) 0.36502(19) 0.71252(14) 0.0465(5) Uani 1 1 d . . . . .
N2 N 0.48575(17) 0.17695(18) 0.76314(12) 0.0426(4) Uani 1 1 d . . . . .
O1 O 0.0973(2) 0.2332(2) 0.6287(2) 0.0735(7) Uani 1 1 d . . . . .
O2 O 0.5209(3) 0.3048(3) 0.42741(15) 0.0830(8) Uani 1 1 d . . . . .
C9 C 0.5991(3) 0.4622(3) 0.6822(2) 0.0667(8) Uani 1 1 d . . . . .
H9 H 0.558188 0.492361 0.631026 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6933(3) 0.5174(4) 0.7236(3) 0.0907(12) Uani 1 1 d . . . . .
H10 H 0.716388 0.583098 0.700231 0.109 Uiso 1 1 calc R U . . .
C11 C 0.7543(3) 0.4760(4) 0.8000(3) 0.1026(15) Uani 1 1 d . . . . .
H11 H 0.818126 0.513833 0.829265 0.123 Uiso 1 1 calc R U . . .
C12 C 0.7192(3) 0.3776(4) 0.8324(2) 0.0789(10) Uani 1 1 d . . . . .
H12 H 0.760109 0.346937 0.883315 0.095 Uiso 1 1 calc R U . . .
C13 C 0.6226(2) 0.3245(3) 0.78853(17) 0.0498(6) Uani 1 1 d . . . . .
C14 C 0.5759(2) 0.2215(2) 0.81849(17) 0.0447(5) Uani 1 1 d . . . . .
C15 C 0.4375(2) 0.0844(3) 0.78840(17) 0.0561(7) Uani 1 1 d . . . . .
H15 H 0.373747 0.054792 0.752076 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4776(3) 0.0319(3) 0.8647(2) 0.0750(10) Uani 1 1 d . . . . .
H16 H 0.442410 -0.032875 0.879066 0.090 Uiso 1 1 calc R U . . .
C17 C 0.5697(3) 0.0754(4) 0.9198(2) 0.0772(10) Uani 1 1 d . . . . .
H17 H 0.599038 0.039778 0.971587 0.093 Uiso 1 1 calc R U . . .
C18 C 0.6185(3) 0.1732(3) 0.89740(18) 0.0636(8) Uani 1 1 d . . . . .
H18 H 0.679385 0.206379 0.934913 0.076 Uiso 1 1 calc R U . . .
C1 C 0.2042(3) 0.2363(2) 0.6356(2) 0.0535(7) Uani 1 1 d . . . . .
C2 C 0.0309(3) 0.1371(4) 0.5815(3) 0.0819(11) Uani 1 1 d . . . . .
H2 H 0.060048 0.115509 0.534318 0.098 Uiso 1 1 calc R U . . .
C3 C 0.0390(4) 0.0341(4) 0.6389(3) 0.1130(17) Uani 1 1 d . . . . .
H3A H 0.113449 0.025526 0.672404 0.169 Uiso 1 1 calc R U . . .
H3B H 0.016774 -0.035004 0.606029 0.169 Uiso 1 1 calc R U . . .
H3C H -0.007969 0.045966 0.675079 0.169 Uiso 1 1 calc R U . . .
C4 C -0.0813(4) 0.1863(6) 0.5479(5) 0.150(3) Uani 1 1 d . . . . .
H4A H -0.114407 0.197320 0.593213 0.225 Uiso 1 1 calc R U . . .
H4B H -0.125179 0.133462 0.507492 0.225 Uiso 1 1 calc R U . . .
H4C H -0.076707 0.259805 0.521388 0.225 Uiso 1 1 calc R U . . .
C5 C 0.4926(3) 0.2847(3) 0.49708(18) 0.0541(6) Uani 1 1 d . . . . .
C6 C 0.6158(5) 0.2437(4) 0.4104(3) 0.0971(17) Uani 1 1 d . . . . .
H6 H 0.659901 0.207622 0.462282 0.117 Uiso 1 1 calc R U . . .
C7 C 0.6814(5) 0.3306(6) 0.3819(4) 0.124(2) Uani 1 1 d . . . . .
H7A H 0.736929 0.292396 0.361890 0.186 Uiso 1 1 calc R U . . .
H7B H 0.715539 0.381148 0.427805 0.186 Uiso 1 1 calc R U . . .
H7C H 0.635051 0.375564 0.337211 0.186 Uiso 1 1 calc R U . . .
C8 C 0.5733(7) 0.1548(7) 0.3491(6) 0.197(5) Uani 1 1 d . . . . .
H8A H 0.539643 0.094736 0.373998 0.296 Uiso 1 1 calc R U . . .
H8B H 0.632075 0.122103 0.330002 0.296 Uiso 1 1 calc R U . . .
H8C H 0.519672 0.188132 0.302233 0.296 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 2.055(2) . ?
Ru1 N2 2.061(2) . ?
Ru1 S2 2.3904(7) . ?
Ru1 S4 2.3912(7) . ?
Ru1 S1 2.3935(7) . ?
Ru1 S3 2.3949(8) . ?
S1 C1 1.693(3) . ?
S2 C1 1.683(3) . ?
S3 C5 1.695(3) . ?
S4 C5 1.683(3) . ?
N1 C9 1.355(4) . ?
N1 C13 1.362(3) . ?
N2 C15 1.347(3) . ?
N2 C14 1.355(3) . ?
O1 C1 1.328(4) . ?
O1 C2 1.476(4) . ?
O2 C5 1.315(4) . ?
O2 C6 1.483(5) . ?
C9 C10 1.360(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.466(4) . ?
C14 C18 1.385(4) . ?
C15 C16 1.365(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C2 C4 1.490(6) . ?
C2 C3 1.503(6) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 C8 1.436(9) . ?
C6 C7 1.455(8) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
N1 Ru1 N2 78.28(8) . . ?
N1 Ru1 S2 174.09(6) . . ?
N2 Ru1 S2 97.08(6) . . ?
N1 Ru1 S4 95.45(6) . . ?
N2 Ru1 S4 171.98(6) . . ?
S2 Ru1 S4 89.48(3) . . ?
N1 Ru1 S1 103.64(6) . . ?
N2 Ru1 S1 91.35(6) . . ?
S2 Ru1 S1 72.60(3) . . ?
S4 Ru1 S1 95.03(3) . . ?
N1 Ru1 S3 88.26(7) . . ?
N2 Ru1 S3 101.96(6) . . ?
S2 Ru1 S3 96.34(3) . . ?
S4 Ru1 S3 72.60(2) . . ?
S1 Ru1 S3 163.79(3) . . ?
C1 S1 Ru1 86.50(12) . . ?
C1 S2 Ru1 86.82(10) . . ?
C5 S3 Ru1 86.45(11) . . ?
C5 S4 Ru1 86.83(10) . . ?
C9 N1 C13 117.5(2) . . ?
C9 N1 Ru1 126.1(2) . . ?
C13 N1 Ru1 116.15(17) . . ?
C15 N2 C14 117.3(2) . . ?
C15 N2 Ru1 126.55(17) . . ?
C14 N2 Ru1 116.06(17) . . ?
C1 O1 C2 119.1(3) . . ?
C5 O2 C6 120.7(3) . . ?
N1 C9 C10 122.5(3) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N1 C13 C12 121.7(3) . . ?
N1 C13 C14 114.3(2) . . ?
C12 C13 C14 124.0(3) . . ?
N2 C14 C18 121.7(3) . . ?
N2 C14 C13 114.8(2) . . ?
C18 C14 C13 123.4(3) . . ?
N2 C15 C16 123.2(3) . . ?
N2 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C14 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C14 C18 H18 120.3 . . ?
O1 C1 S2 127.0(2) . . ?
O1 C1 S1 118.9(2) . . ?
S2 C1 S1 114.05(18) . . ?
O1 C2 C4 105.2(4) . . ?
O1 C2 C3 108.8(3) . . ?
C4 C2 C3 115.4(4) . . ?
O1 C2 H2 109.1 . . ?
C4 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 S4 119.3(2) . . ?
O2 C5 S3 126.7(2) . . ?
S4 C5 S3 114.04(17) . . ?
C8 C6 C7 113.4(5) . . ?
C8 C6 O2 107.5(6) . . ?
C7 C6 O2 107.5(4) . . ?
C8 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
O2 C6 H6 109.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.940
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.386

####################################################################### 
# 
# 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_SB_PB_20_a
_database_code_depnum_ccdc_archive 'CCDC 2321840'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H22 O4 Ru S6'
_chemical_formula_weight         499.70

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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   11.6867(16)
_cell_length_b                   11.6375(16)
_cell_length_c                   29.571(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4021.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    345
_cell_measurement_theta_min      2.221
_cell_measurement_theta_max      27.166

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.410
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128189
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         27.166
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4452
_reflns_number_gt                4049
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+0.5561P] 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         4452
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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 0.55614(2) 0.30089(2) 0.36770(2) 0.02798(14) Uani 1 1 d . . . . .
S1 S 0.58175(7) 0.49986(7) 0.38503(3) 0.0353(2) Uani 1 1 d . . . . .
S2 S 0.41478(8) 0.35347(8) 0.42499(3) 0.0398(2) Uani 1 1 d . . . . .
S5 S 0.43398(8) 0.32235(9) 0.30905(3) 0.0393(2) Uani 1 1 d . . . . .
S4 S 0.52548(9) 0.09789(8) 0.37442(3) 0.0388(2) Uani 1 1 d . . . . .
S3 S 0.67176(8) 0.23216(8) 0.43058(3) 0.0367(2) Uani 1 1 d . . . . .
S6 S 0.70136(7) 0.29463(6) 0.31733(3) 0.0321(2) Uani 1 1 d . . . . .
O1 O 0.4411(2) 0.5635(2) 0.45291(10) 0.0475(7) Uani 1 1 d . . . . .
O3 O 0.4508(2) 0.2422(3) 0.27108(11) 0.0581(8) Uani 1 1 d . . . . .
O2 O 0.6274(3) 0.0081(2) 0.44432(9) 0.0482(6) Uani 1 1 d . . . . .
O4 O 0.6986(2) 0.3850(2) 0.28223(9) 0.0480(7) Uani 1 1 d . . . . .
C1 C 0.4764(3) 0.4846(3) 0.42401(11) 0.0360(7) Uani 1 1 d . . . . .
C2 C 0.4883(4) 0.6793(3) 0.45087(15) 0.0512(10) Uani 1 1 d . . . . .
H2A H 0.567178 0.675686 0.440718 0.061 Uiso 1 1 calc R U . . .
H2B H 0.487605 0.712960 0.480883 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4215(4) 0.7530(5) 0.4196(2) 0.0702(14) Uani 1 1 d . . . . .
H3A H 0.421779 0.719513 0.389946 0.105 Uiso 1 1 calc R U . . .
H3B H 0.455402 0.828095 0.418369 0.105 Uiso 1 1 calc R U . . .
H3C H 0.344206 0.759108 0.430292 0.105 Uiso 1 1 calc R U . . .
C7 C 0.4295(5) 0.4621(4) 0.28474(19) 0.0789(17) Uani 1 1 d . . . . .
H7A H 0.504993 0.483961 0.275266 0.118 Uiso 1 1 calc R U . . .
H7B H 0.401912 0.516000 0.306760 0.118 Uiso 1 1 calc R U . . .
H7C H 0.379193 0.461715 0.259080 0.118 Uiso 1 1 calc R U . . .
C8 C 0.2876(4) 0.3093(6) 0.32551(18) 0.084(2) Uani 1 1 d . . . . .
H8A H 0.239498 0.318318 0.299450 0.126 Uiso 1 1 calc R U . . .
H8B H 0.269618 0.367605 0.347330 0.126 Uiso 1 1 calc R U . . .
H8C H 0.275102 0.234846 0.338608 0.126 Uiso 1 1 calc R U . . .
C4 C 0.6129(3) 0.1029(3) 0.41990(11) 0.0351(7) Uani 1 1 d . . . . .
C5 C 0.6978(4) 0.0136(4) 0.48484(14) 0.0584(11) Uani 1 1 d . . . . .
H5A H 0.689481 0.088259 0.499052 0.070 Uiso 1 1 calc R U . . .
H5B H 0.777632 0.003075 0.476925 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6616(4) -0.0768(5) 0.51622(16) 0.0709(14) Uani 1 1 d . . . . .
H6A H 0.580153 -0.073194 0.520245 0.106 Uiso 1 1 calc R U . . .
H6B H 0.698747 -0.065902 0.544852 0.106 Uiso 1 1 calc R U . . .
H6C H 0.682149 -0.150505 0.504123 0.106 Uiso 1 1 calc R U . . .
C9 C 0.7168(4) 0.1608(3) 0.28904(15) 0.0540(11) Uani 1 1 d . . . . .
H9A H 0.648537 0.144500 0.272183 0.081 Uiso 1 1 calc R U . . .
H9B H 0.729401 0.101109 0.310881 0.081 Uiso 1 1 calc R U . . .
H9C H 0.780902 0.164576 0.268782 0.081 Uiso 1 1 calc R U . . .
C10 C 0.8398(3) 0.3050(4) 0.34212(16) 0.0502(10) Uani 1 1 d . . . . .
H10A H 0.896768 0.304972 0.318725 0.075 Uiso 1 1 calc R U . . .
H10B H 0.852125 0.240703 0.361846 0.075 Uiso 1 1 calc R U . . .
H10C H 0.845198 0.375058 0.359151 0.075 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 S6 2.2592(9) . ?
Ru1 S5 2.2602(9) . ?
Ru1 S1 2.3904(9) . ?
Ru1 S4 2.3977(10) . ?
Ru1 S3 2.4338(9) . ?
Ru1 S2 2.4442(9) . ?
S1 C1 1.696(4) . ?
S2 C1 1.687(4) . ?
S5 O3 1.473(3) . ?
S5 C7 1.779(5) . ?
S5 C8 1.785(5) . ?
S4 C4 1.690(4) . ?
S3 C4 1.684(4) . ?
S6 O4 1.478(3) . ?
S6 C9 1.777(4) . ?
S6 C10 1.781(4) . ?
O1 C1 1.321(4) . ?
O1 C2 1.458(5) . ?
O2 C4 1.329(4) . ?
O2 C5 1.454(5) . ?
C2 C3 1.483(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 C6 1.465(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
S6 Ru1 S5 88.40(4) . . ?
S6 Ru1 S1 94.51(3) . . ?
S5 Ru1 S1 97.85(4) . . ?
S6 Ru1 S4 97.76(3) . . ?
S5 Ru1 S4 94.48(4) . . ?
S1 Ru1 S4 162.82(3) . . ?
S6 Ru1 S3 94.36(3) . . ?
S5 Ru1 S3 166.72(4) . . ?
S1 Ru1 S3 94.88(3) . . ?
S4 Ru1 S3 72.29(3) . . ?
S6 Ru1 S2 166.61(3) . . ?
S5 Ru1 S2 94.43(4) . . ?
S1 Ru1 S2 72.15(3) . . ?
S4 Ru1 S2 95.06(3) . . ?
S3 Ru1 S2 85.87(3) . . ?
C1 S1 Ru1 87.32(13) . . ?
C1 S2 Ru1 85.76(12) . . ?
O3 S5 C7 106.0(2) . . ?
O3 S5 C8 106.3(2) . . ?
C7 S5 C8 99.2(3) . . ?
O3 S5 Ru1 115.52(13) . . ?
C7 S5 Ru1 115.45(17) . . ?
C8 S5 Ru1 112.74(17) . . ?
C4 S4 Ru1 86.64(12) . . ?
C4 S3 Ru1 85.61(12) . . ?
O4 S6 C9 107.17(19) . . ?
O4 S6 C10 105.11(19) . . ?
C9 S6 C10 99.3(2) . . ?
O4 S6 Ru1 115.06(11) . . ?
C9 S6 Ru1 114.52(14) . . ?
C10 S6 Ru1 114.14(16) . . ?
C1 O1 C2 119.9(3) . . ?
C4 O2 C5 118.9(3) . . ?
O1 C1 S2 119.0(3) . . ?
O1 C1 S1 126.4(3) . . ?
S2 C1 S1 114.6(2) . . ?
O1 C2 C3 111.2(4) . . ?
O1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S5 C8 H8A 109.5 . . ?
S5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C4 S3 126.0(3) . . ?
O2 C4 S4 118.7(3) . . ?
S3 C4 S4 115.29(19) . . ?
O2 C5 C6 109.1(4) . . ?
O2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S6 C9 H9A 109.5 . . ?
S6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S6 C10 H10A 109.5 . . ?
S6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.380

####################################################################### 
# 
# 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_SB_AC_X4_0m
_database_code_depnum_ccdc_archive 'CCDC 2321842'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C10 H12 O4 Ru S6'
_chemical_formula_sum            'C10 H12 O4 Ru S6'
_chemical_formula_weight         489.67
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.23864 0.84050 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z+1/2
3 -x+1/2,y,-z
4 -x,-y+1/2,z
5 -x,-y,-z
6 -x,y,z-1/2
7 x-1/2,-y,z
8 x,y-1/2,-z
9 x+1/2,y+1/2,z+1/2
10 x+1/2,-y+1/2,-z+1
11 -x+1,y+1/2,-z+1/2
12 -x+1/2,-y+1,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 -x+1/2,y+1/2,z
15 x,-y+1/2,z+1/2
16 x+1/2,y,-z+1/2

_symmetry_Int_Tables_number      73
_cell_length_a                   10.3525(7)
_cell_length_b                   11.1613(8)
_cell_length_c                   30.316(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3502.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    410
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      27.23
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.618
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             1948.895
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51062
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9964
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         3.65
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9964
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  CCD
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                1665
_reflns_number_total             1962
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.7086
_refine_diff_density_min         -0.6390
_refine_diff_density_rms         0.1166
_refine_ls_d_res_high            0.7767
_refine_ls_d_res_low             5.5807
_refine_ls_goodness_of_fit_ref   1.0804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.0804
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+31.7685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0810
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.5 0.25 0.373663(14) 0.03427(13) Uani 1.000000 2 S T P
S2 S 0.64268(12) 0.32181(11) 0.43224(4) 0.0501(3) Uani 1.000000 1 . . .
S1 S 0.45799(12) 0.45816(10) 0.38452(4) 0.0489(3) Uani 1.000000 1 . . .
S3 S 0.34958(12) 0.23638(12) 0.32018(4) 0.0500(3) Uani 1.000000 1 . . .
O2 O 0.3630(4) 0.3264(4) 0.28479(12) 0.0749(12) Uani 1.000000 1 . . .
O1 O 0.5916(4) 0.5510(3) 0.45060(13) 0.0698(10) Uani 1.000000 1 . . .
C1 C 0.5676(4) 0.4545(4) 0.42545(14) 0.0436(10) Uani 1.000000 1 . . .
C2 C 0.3368(7) 0.0948(5) 0.29444(19) 0.0790(19) Uani 1.000000 1 . . .
H2a H 0.270(3) 0.0972(13) 0.2726(11) 0.119(3) Uiso 1.000000 1 GR . .
H2b H 0.4174(15) 0.0751(19) 0.2806(13) 0.119(3) Uiso 1.000000 1 GR . .
H2c H 0.316(4) 0.0352(8) 0.3162(3) 0.119(3) Uiso 1.000000 1 GR . .
C3 C 0.1877(5) 0.2529(6) 0.3398(2) 0.0787(18) Uani 1.000000 1 . . .
H3a H 0.1805(13) 0.326(2) 0.3561(14) 0.118(3) Uiso 1.000000 1 GR . .
H3b H 0.1294(7) 0.255(4) 0.3152(2) 0.118(3) Uiso 1.000000 1 GR . .
H3c H 0.1664(17) 0.187(2) 0.3586(13) 0.118(3) Uiso 1.000000 1 GR . .
C201 C 0.6744(11) 0.5487(11) 0.4809(4) 0.167(5) Uiso 1.000000 1 . . .
C202 C 0.5281(12) 0.6597(11) 0.4514(4) 0.166(4) Uiso 1.000000 1 . . .


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 S2 2.4449(12) . ?
Ru1 S2 2.4449(12) 4_655 ?
Ru1 S1 2.3865(12) . ?
Ru1 S1 2.3865(12) 4_655 ?
Ru1 S3 2.2531(11) 4_655 ?
Ru1 S3 2.2531(11) . ?
S2 C1 1.685(5) . ?
S1 C1 1.682(4) . ?
S3 O2 1.477(3) . ?
S3 C2 1.767(6) . ?
S3 C3 1.787(6) . ?
O1 C1 1.342(5) . ?
O1 C201 1.256(11) . ?
O1 C202 1.380(12) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C201 C201 1.95(2) 3_656 ?

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
S2 Ru1 S2 86.84(6) . 4_655 ?
S1 Ru1 S2 71.99(4) . . ?
S1 Ru1 S2 71.99(4) 4_655 4_655 ?
S1 Ru1 S2 96.25(4) . 4_655 ?
S1 Ru1 S2 96.25(4) 4_655 . ?
S1 Ru1 S1 164.15(6) 4_655 . ?
S3 Ru1 S2 164.22(4) 4_655 4_655 ?
S3 Ru1 S2 94.76(4) 4_655 . ?
S3 Ru1 S2 164.22(4) . . ?
S3 Ru1 S2 94.76(4) . 4_655 ?
S3 Ru1 S1 92.23(4) . . ?
S3 Ru1 S1 92.23(4) 4_655 4_655 ?
S3 Ru1 S1 99.18(5) 4_655 . ?
S3 Ru1 S1 99.18(5) . 4_655 ?
S3 Ru1 S3 87.97(6) 4_655 . ?
C1 S2 Ru1 85.47(15) . 4_655 ?
C1 S1 Ru1 87.44(16) . . ?
O2 S3 Ru1 114.33(15) . . ?
C2 S3 Ru1 115.4(2) . . ?
C2 S3 O2 107.1(3) . . ?
C3 S3 Ru1 113.7(2) . . ?
C3 S3 O2 105.0(3) . . ?
C3 S3 C2 99.7(3) . . ?
C201 O1 C1 121.7(7) . . ?
C202 O1 C1 128.8(6) . . ?
C202 O1 C201 109.3(8) . . ?
S1 C1 S2 115.0(2) . . ?
O1 C1 S2 123.4(3) . . ?
O1 C1 S1 121.6(4) . . ?
H2a C2 S3 109.5 . . ?
H2b C2 S3 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 S3 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 S3 109.5 . . ?
H3b C3 S3 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 S3 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
C201 C201 O1 169.5(12) 3_656 . ?

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
Ru1 S2 C1 S1 -3.28(12) 4_655 . . . ?
Ru1 S2 C1 S1 -3.28(12) . . . . ?
Ru1 S2 C1 O1 176.4(2) 4_655 . . . ?
Ru1 S2 C1 O1 176.4(2) . . . . ?
Ru1 S1 C1 S2 3.35(12) . . . . ?
Ru1 S1 C1 S2 3.35(12) 4_655 . . . ?
Ru1 S1 C1 O1 -176.3(2) 4_655 . . . ?
Ru1 S1 C1 O1 -176.3(2) . . . . ?
S2 C1 O1 C201 1.1(7) . . . . ?
S2 C1 O1 C202 -172.6(7) . . . . ?
S1 C1 O1 C201 -179.3(7) . . . . ?
S1 C1 O1 C202 7.1(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
