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

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

data_SE1_SQ
_database_code_depnum_ccdc_archive 'CCDC 1974959'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Rennes, CNRS, Institut des Sciences Chimiques de Rennes, Rennes
France
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H17 B3 Ru Se7 [+ solvent]'

_chemical_formula_sum            'C10 H17 B3 Ru Se7'
_chemical_formula_weight         823.45

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'
Se Se -0.0929 2.2259 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.264(3)
_cell_length_b                   17.571(7)
_cell_length_c                   14.898(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.254(16)
_cell_angle_gamma                90
_cell_volume                     2121.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    7425
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.04
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    12.735
_shelx_estimated_absorpt_T_min   0.185
_shelx_estimated_absorpt_T_max   0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3457
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19775
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.420
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_full        25.070
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3728
_reflns_number_gt                3162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          ?

# SQUEEZE RESULTS (Version =  10719)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.000 0.000 120 27 ' '
2 -0.007 0.500 0.500 120 27 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_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)+(0.0583P)²+18.7864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3728
_refine_ls_number_parameters     202
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_restrained_S_all      0.812
_refine_ls_shift/su_max          0.006
_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 0.14013(6) 0.37152(3) 0.82905(3) 0.02506(14) Uani 1 1 d . . . . .
Se1 Se -0.00757(7) 0.28206(4) 0.91289(5) 0.03221(17) Uani 1 1 d . . . . .
Se2 Se 0.03877(9) 0.32497(4) 1.06608(5) 0.04063(19) Uani 1 1 d . . . . .
Se3 Se 0.35788(8) 0.22183(4) 1.02788(5) 0.03783(18) Uani 1 1 d . . . . .
Se4 Se 0.58956(8) 0.36209(5) 0.96789(5) 0.0455(2) Uani 1 1 d . . . . .
Se5 Se 0.33657(8) 0.26981(4) 0.80760(4) 0.03266(17) Uani 1 1 d . . . . .
Se6 Se 0.19665(10) 0.15455(4) 0.81882(5) 0.04258(19) Uani 1 1 d . . . . .
Se7 Se 0.32384(8) 0.40789(4) 0.97484(4) 0.03293(17) Uani 1 1 d . . . . .
C1 C 0.1715(8) 0.4249(4) 0.6977(4) 0.0357(15) Uani 1 1 d . . . . .
H1 H 0.255572 0.417831 0.665128 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1851(8) 0.4834(4) 0.7625(4) 0.0321(14) Uani 1 1 d . . . . .
C3 C 0.0540(8) 0.4909(4) 0.8114(5) 0.0348(15) Uani 1 1 d . . . . .
H3 H 0.060160 0.528451 0.855944 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0827(8) 0.4435(4) 0.7939(5) 0.0405(16) Uani 1 1 d . . . . .
H4 H -0.166338 0.449881 0.826908 0.049 Uiso 1 1 calc R U . . .
C5 C -0.0978(8) 0.3842(4) 0.7254(5) 0.0400(16) Uani 1 1 d . . . . .
C6 C 0.0317(9) 0.3760(4) 0.6806(5) 0.0401(16) Uani 1 1 d . . . . .
H6 H 0.027815 0.337175 0.637849 0.048 Uiso 1 1 calc R U . . .
C7 C -0.2476(10) 0.3347(5) 0.7059(7) 0.063(2) Uani 1 1 d . . . . .
H7A H -0.322942 0.349657 0.744200 0.095 Uiso 1 1 calc R U . . .
H7B H -0.300188 0.339902 0.642803 0.095 Uiso 1 1 calc R U . . .
H7C H -0.215821 0.282559 0.718206 0.095 Uiso 1 1 calc R U . . .
C8 C 0.3312(9) 0.5371(4) 0.7822(6) 0.0430(17) Uani 1 1 d . . . . .
H8 H 0.355473 0.546472 0.848305 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4859(10) 0.5057(5) 0.7565(8) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.572925 0.542539 0.770787 0.102 Uiso 1 1 calc R U . . .
H9B H 0.517676 0.459794 0.790200 0.102 Uiso 1 1 calc R U . . .
H9C H 0.465398 0.494925 0.692091 0.102 Uiso 1 1 calc R U . . .
C10 C 0.2798(11) 0.6133(5) 0.7349(8) 0.072(3) Uani 1 1 d . . . . .
H10A H 0.181279 0.631301 0.752890 0.108 Uiso 1 1 calc R U . . .
H10B H 0.366675 0.649771 0.752377 0.108 Uiso 1 1 calc R U . . .
H10C H 0.259451 0.606381 0.669702 0.108 Uiso 1 1 calc R U . . .
B1 B 0.1452(10) 0.1877(4) 0.9401(6) 0.0358(17) Uani 1 1 d . . . . .
B2 B 0.2832(10) 0.3263(5) 1.0685(5) 0.0365(17) Uani 1 1 d D . . . .
B3 B 0.4956(9) 0.2577(5) 0.9351(6) 0.0408(19) Uani 1 1 d . . . . .
H1A H 0.086(8) 0.144(4) 0.975(4) 0.027(16) Uiso 1 1 d . . . . .
H2A H 0.346(8) 0.344(4) 1.137(3) 0.05(2) Uiso 1 1 d D . . . .
H3A H 0.577(10) 0.218(5) 0.926(6) 0.06(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C4 2.211(6) . ?
Ru1 C3 2.215(6) . ?
Ru1 C6 2.219(7) . ?
Ru1 C1 2.230(6) . ?
Ru1 C5 2.262(7) . ?
Ru1 C2 2.265(7) . ?
Ru1 Se1 2.4730(10) . ?
Ru1 Se5 2.4767(10) . ?
Ru1 Se7 2.4787(11) . ?
Se1 B1 2.076(8) . ?
Se1 Se2 2.3628(12) . ?
Se2 B2 2.013(8) . ?
Se3 B3 2.054(9) . ?
Se3 B2 2.065(8) . ?
Se3 B1 2.065(8) . ?
Se4 B3 2.014(9) . ?
Se4 Se7 2.3600(12) . ?
Se5 B3 2.099(8) . ?
Se5 Se6 2.3542(12) . ?
Se6 B1 2.020(8) . ?
Se7 B2 2.073(8) . ?
C1 C2 1.400(9) . ?
C1 C6 1.422(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.425(9) . ?
C2 C8 1.515(9) . ?
C3 C4 1.387(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.446(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(10) . ?
C5 C7 1.495(10) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.508(11) . ?
C8 C10 1.534(10) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B1 H1A 1.10(7) . ?
B2 H2A 1.09(2) . ?
B3 H3A 1.00(8) . ?

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 Ru1 C3 36.5(3) . . ?
C4 Ru1 C6 65.7(3) . . ?
C3 Ru1 C6 77.9(3) . . ?
C4 Ru1 C1 77.6(3) . . ?
C3 Ru1 C1 65.6(3) . . ?
C6 Ru1 C1 37.3(3) . . ?
C4 Ru1 C5 37.7(3) . . ?
C3 Ru1 C5 67.0(3) . . ?
C6 Ru1 C5 35.7(3) . . ?
C1 Ru1 C5 66.0(3) . . ?
C4 Ru1 C2 66.4(2) . . ?
C3 Ru1 C2 37.1(2) . . ?
C6 Ru1 C2 66.5(3) . . ?
C1 Ru1 C2 36.3(2) . . ?
C5 Ru1 C2 79.1(2) . . ?
C4 Ru1 Se1 90.73(19) . . ?
C3 Ru1 Se1 118.90(18) . . ?
C6 Ru1 Se1 112.5(2) . . ?
C1 Ru1 Se1 149.74(18) . . ?
C5 Ru1 Se1 87.64(19) . . ?
C2 Ru1 Se1 155.81(16) . . ?
C4 Ru1 Se5 156.7(2) . . ?
C3 Ru1 Se5 150.67(18) . . ?
C6 Ru1 Se5 92.55(19) . . ?
C1 Ru1 Se5 89.93(18) . . ?
C5 Ru1 Se5 119.2(2) . . ?
C2 Ru1 Se5 113.70(17) . . ?
Se1 Ru1 Se5 90.41(4) . . ?
C4 Ru1 Se7 113.6(2) . . ?
C3 Ru1 Se7 89.29(18) . . ?
C6 Ru1 Se7 157.4(2) . . ?
C1 Ru1 Se7 120.28(18) . . ?
C5 Ru1 Se7 151.1(2) . . ?
C2 Ru1 Se7 92.02(17) . . ?
Se1 Ru1 Se7 89.98(4) . . ?
Se5 Ru1 Se7 89.67(3) . . ?
B1 Se1 Se2 95.1(2) . . ?
B1 Se1 Ru1 105.4(2) . . ?
Se2 Se1 Ru1 106.38(4) . . ?
B2 Se2 Se1 89.6(2) . . ?
B3 Se3 B2 99.2(3) . . ?
B3 Se3 B1 100.2(3) . . ?
B2 Se3 B1 100.3(3) . . ?
B3 Se4 Se7 90.2(2) . . ?
B3 Se5 Se6 94.5(3) . . ?
B3 Se5 Ru1 105.5(3) . . ?
Se6 Se5 Ru1 105.56(4) . . ?
B1 Se6 Se5 90.4(2) . . ?
B2 Se7 Se4 93.9(2) . . ?
B2 Se7 Ru1 105.0(2) . . ?
Se4 Se7 Ru1 106.84(4) . . ?
C2 C1 C6 121.3(6) . . ?
C2 C1 Ru1 73.2(4) . . ?
C6 C1 Ru1 70.9(4) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
Ru1 C1 H1 128.9 . . ?
C1 C2 C3 117.0(6) . . ?
C1 C2 C8 123.0(6) . . ?
C3 C2 C8 120.0(6) . . ?
C1 C2 Ru1 70.5(4) . . ?
C3 C2 Ru1 69.5(4) . . ?
C8 C2 Ru1 130.4(5) . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 Ru1 71.6(4) . . ?
C2 C3 Ru1 73.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
Ru1 C3 H3 128.0 . . ?
C3 C4 C5 121.3(7) . . ?
C3 C4 Ru1 71.9(4) . . ?
C5 C4 Ru1 73.1(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
Ru1 C4 H4 127.9 . . ?
C6 C5 C4 116.8(6) . . ?
C6 C5 C7 122.6(7) . . ?
C4 C5 C7 120.7(7) . . ?
C6 C5 Ru1 70.4(4) . . ?
C4 C5 Ru1 69.2(4) . . ?
C7 C5 Ru1 130.6(5) . . ?
C5 C6 C1 122.2(7) . . ?
C5 C6 Ru1 73.9(4) . . ?
C1 C6 Ru1 71.8(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
Ru1 C6 H6 127.6 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 114.0(7) . . ?
C9 C8 C10 112.0(7) . . ?
C2 C8 C10 108.4(6) . . ?
C9 C8 H8 107.4 . . ?
C2 C8 H8 107.4 . . ?
C10 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Se6 B1 Se3 110.4(4) . . ?
Se6 B1 Se1 106.4(4) . . ?
Se3 B1 Se1 107.5(4) . . ?
Se6 B1 H1A 115(3) . . ?
Se3 B1 H1A 108(3) . . ?
Se1 B1 H1A 110(3) . . ?
Se2 B2 Se3 109.9(4) . . ?
Se2 B2 Se7 106.9(4) . . ?
Se3 B2 Se7 108.7(4) . . ?
Se2 B2 H2A 108(4) . . ?
Se3 B2 H2A 114(4) . . ?
Se7 B2 H2A 109(4) . . ?
Se4 B3 Se3 110.8(4) . . ?
Se4 B3 Se5 105.7(4) . . ?
Se3 B3 Se5 108.0(3) . . ?
Se4 B3 H3A 116(5) . . ?
Se3 B3 H3A 110(5) . . ?
Se5 B3 H3A 106(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(9) . . . . ?
Ru1 C1 C2 C3 -53.4(5) . . . . ?
C6 C1 C2 C8 -179.5(6) . . . . ?
Ru1 C1 C2 C8 126.1(6) . . . . ?
C6 C1 C2 Ru1 54.3(6) . . . . ?
C1 C2 C3 C4 -1.5(9) . . . . ?
C8 C2 C3 C4 179.0(6) . . . . ?
Ru1 C2 C3 C4 -55.4(6) . . . . ?
C1 C2 C3 Ru1 53.9(5) . . . . ?
C8 C2 C3 Ru1 -125.7(6) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
Ru1 C3 C4 C5 -56.1(6) . . . . ?
C2 C3 C4 Ru1 56.2(6) . . . . ?
C3 C4 C5 C6 1.9(10) . . . . ?
Ru1 C4 C5 C6 -53.7(6) . . . . ?
C3 C4 C5 C7 -178.7(7) . . . . ?
Ru1 C4 C5 C7 125.8(7) . . . . ?
C3 C4 C5 Ru1 55.5(6) . . . . ?
C4 C5 C6 C1 -2.4(10) . . . . ?
C7 C5 C6 C1 178.1(7) . . . . ?
Ru1 C5 C6 C1 -55.5(6) . . . . ?
C4 C5 C6 Ru1 53.1(6) . . . . ?
C7 C5 C6 Ru1 -126.4(7) . . . . ?
C2 C1 C6 C5 1.1(10) . . . . ?
Ru1 C1 C6 C5 56.5(6) . . . . ?
C2 C1 C6 Ru1 -55.4(6) . . . . ?
C1 C2 C8 C9 -22.7(10) . . . . ?
C3 C2 C8 C9 156.8(7) . . . . ?
Ru1 C2 C8 C9 69.0(9) . . . . ?
C1 C2 C8 C10 102.7(8) . . . . ?
C3 C2 C8 C10 -77.8(9) . . . . ?
Ru1 C2 C8 C10 -165.6(6) . . . . ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.131




####################################################################### 
# 
# 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_sgguk3
_database_code_depnum_ccdc_archive 'CCDC 2073890'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;SAIF, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.619(C20 H32 B2 S7 Ru2) + 0.381(C20 H32 B2 S6 Ru2)'
_chemical_formula_sum            'C20 H32 B2 Ru2 S6.62'
_chemical_formula_weight         708.45

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'
B B 0.0013 0.0007 '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           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                   9.7476(10)
_cell_length_b                   14.5175(16)
_cell_length_c                   18.5731(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.722(4)
_cell_angle_gamma                90
_cell_volume                     2615.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7724
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.8

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.692
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Axs Kappa Apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26396
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5113
_reflns_number_gt                4742
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+9.2514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00178(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5113
_refine_ls_number_parameters     339
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2565(4) 0.4603(3) 0.6996(2) 0.0229(9) Uani 1 1 d . . . . .
C2 C 0.3948(4) 0.4885(3) 0.7261(2) 0.0225(8) Uani 1 1 d . . . . .
C3 C 0.4394(5) 0.4323(3) 0.7862(2) 0.0269(9) Uani 1 1 d . . . . .
C4 C 0.3344(5) 0.3673(3) 0.7961(2) 0.0283(10) Uani 1 1 d . . . . .
C5 C 0.2191(5) 0.3856(3) 0.7432(2) 0.0270(9) Uani 1 1 d . . . . .
C6 C 0.1680(6) 0.5107(4) 0.6427(3) 0.0399(12) Uani 1 1 d . . . . .
H6A H 0.084309 0.474880 0.628806 0.060 Uiso 1 1 calc R U . . .
H6B H 0.218734 0.519714 0.600225 0.060 Uiso 1 1 calc R U . . .
H6C H 0.142670 0.570783 0.661460 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4716(6) 0.5673(3) 0.6978(3) 0.0434(13) Uani 1 1 d . . . . .
H7A H 0.457524 0.622518 0.726551 0.065 Uiso 1 1 calc R U . . .
H7B H 0.437663 0.578622 0.647157 0.065 Uiso 1 1 calc R U . . .
H7C H 0.570180 0.552582 0.701220 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5728(6) 0.4412(4) 0.8331(3) 0.0472(14) Uani 1 1 d . . . . .
H8A H 0.643149 0.466762 0.804622 0.071 Uiso 1 1 calc R U . . .
H8B H 0.602304 0.380308 0.851501 0.071 Uiso 1 1 calc R U . . .
H8C H 0.560275 0.482191 0.873810 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3378(8) 0.2981(4) 0.8560(3) 0.0582(19) Uani 1 1 d . . . . .
H9A H 0.431945 0.274726 0.866684 0.087 Uiso 1 1 calc R U . . .
H9B H 0.275721 0.246961 0.841255 0.087 Uiso 1 1 calc R U . . .
H9C H 0.307958 0.327408 0.899394 0.087 Uiso 1 1 calc R U . . .
C10 C 0.0796(6) 0.3417(4) 0.7412(3) 0.0524(16) Uani 1 1 d . . . . .
H10A H 0.027736 0.370135 0.777907 0.079 Uiso 1 1 calc R U . . .
H10B H 0.090146 0.275637 0.751068 0.079 Uiso 1 1 calc R U . . .
H10C H 0.029679 0.350628 0.693210 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1531(4) 0.2673(3) 0.4995(2) 0.0250(9) Uani 1 1 d . . . . .
C12 C 0.1326(4) 0.1874(3) 0.5410(2) 0.0214(8) Uani 1 1 d . . . . .
C13 C 0.2245(4) 0.1169(3) 0.5196(2) 0.0209(8) Uani 1 1 d . . . . .
C14 C 0.3000(4) 0.1530(3) 0.4635(2) 0.0250(9) Uani 1 1 d . . . . .
C15 C 0.2575(5) 0.2470(3) 0.4519(2) 0.0292(10) Uani 1 1 d . . . . .
C16 C 0.0698(6) 0.3548(3) 0.4967(3) 0.0424(13) Uani 1 1 d . . . . .
H16A H -0.002297 0.351941 0.455969 0.064 Uiso 1 1 calc R U . . .
H16B H 0.130268 0.407500 0.490219 0.064 Uiso 1 1 calc R U . . .
H16C H 0.027124 0.362042 0.541923 0.064 Uiso 1 1 calc R U . . .
C17 C 0.0259(4) 0.1728(3) 0.5921(3) 0.0313(10) Uani 1 1 d . . . . .
H17A H -0.003828 0.232517 0.609578 0.047 Uiso 1 1 calc R U . . .
H17B H 0.064900 0.135627 0.633191 0.047 Uiso 1 1 calc R U . . .
H17C H -0.053416 0.140611 0.567070 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2299(5) 0.0192(3) 0.5464(3) 0.0327(10) Uani 1 1 d . . . . .
H18A H 0.150813 -0.015078 0.523250 0.049 Uiso 1 1 calc R U . . .
H18B H 0.226764 0.018698 0.599016 0.049 Uiso 1 1 calc R U . . .
H18C H 0.315548 -0.009863 0.534551 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3999(5) 0.1018(4) 0.4222(3) 0.0404(12) Uani 1 1 d . . . . .
H19A H 0.416531 0.040609 0.443553 0.061 Uiso 1 1 calc R U . . .
H19B H 0.487058 0.135899 0.424437 0.061 Uiso 1 1 calc R U . . .
H19C H 0.361706 0.095433 0.371632 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3045(6) 0.3091(4) 0.3953(3) 0.0464(14) Uani 1 1 d . . . . .
H20A H 0.402451 0.298040 0.390655 0.070 Uiso 1 1 calc R U . . .
H20B H 0.291357 0.373397 0.409115 0.070 Uiso 1 1 calc R U . . .
H20C H 0.250729 0.296676 0.348869 0.070 Uiso 1 1 calc R U . . .
B1 B 0.6535(5) 0.1807(4) 0.6680(3) 0.0287(11) Uani 1 1 d . . . . .
H1 H 0.771(5) 0.156(3) 0.677(3) 0.034 Uiso 1 1 d . U . . .
S3 S 0.43180(12) 0.38276(7) 0.56979(5) 0.0246(2) Uani 1 1 d . . . . .
S4 S 0.35487(10) 0.18996(7) 0.68453(5) 0.0194(2) Uani 1 1 d . . . . .
S7 S 0.53169(12) 0.11015(7) 0.71664(6) 0.0293(2) Uani 1 1 d . . . . .
Ru1 Ru 0.40520(3) 0.34426(2) 0.68759(2) 0.01551(10) Uani 1 1 d . . . . .
Ru2 Ru 0.35081(3) 0.23350(2) 0.56597(2) 0.01570(10) Uani 1 1 d . . . . .
B2 B 0.6431(13) 0.3778(10) 0.5574(7) 0.029(3) Uani 0.620(3) 1 d D U P A 1
S1 S 0.6406(9) 0.3054(6) 0.7007(5) 0.043(2) Uani 0.620(3) 1 d . U P A 1
S2 S 0.74484(17) 0.39577(13) 0.64701(10) 0.0277(5) Uani 0.620(3) 1 d . . P A 1
S5 S 0.5783(12) 0.1782(10) 0.5673(4) 0.0210(11) Uani 0.620(3) 1 d . U P A 1
S6 S 0.67975(17) 0.27015(13) 0.50804(10) 0.0274(5) Uani 0.620(3) 1 d . . P A 1
B2' B 0.6868(14) 0.3102(11) 0.5916(8) 0.035(3) Uani 0.380(3) 1 d D U P A 2
S1' S 0.6435(11) 0.3056(5) 0.7066(6) 0.0135(17) Uani 0.380(3) 1 d . U P A 2
S5' S 0.587(2) 0.1892(18) 0.5676(10) 0.041(5) Uani 0.380(3) 1 d . U P A 2
S8' S 0.6138(5) 0.4082(3) 0.5406(3) 0.0329(11) Uani 0.380(3) 1 d . U P A 2
H2 H 0.665(8) 0.440(3) 0.522(3) 0.025(10) Uiso 0.620(3) 1 d D U P A 1
H2' H 0.803(4) 0.306(9) 0.586(7) 0.033(12) Uiso 0.380(3) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.422(6) . ?
C1 C2 1.448(6) . ?
C1 C6 1.489(6) . ?
C1 Ru1 2.247(4) . ?
C2 C3 1.416(6) . ?
C2 C7 1.491(6) . ?
C2 Ru1 2.218(4) . ?
C3 C4 1.417(7) . ?
C3 C8 1.497(6) . ?
C3 Ru1 2.231(4) . ?
C4 C5 1.443(7) . ?
C4 C9 1.497(6) . ?
C4 Ru1 2.220(4) . ?
C5 C10 1.499(7) . ?
C5 Ru1 2.256(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.418(6) . ?
C11 C15 1.443(7) . ?
C11 C16 1.506(6) . ?
C11 Ru2 2.237(4) . ?
C12 C13 1.442(6) . ?
C12 C17 1.492(6) . ?
C12 Ru2 2.234(4) . ?
C13 C14 1.435(6) . ?
C13 C18 1.503(6) . ?
C13 Ru2 2.216(4) . ?
C14 C15 1.435(6) . ?
C14 C19 1.496(6) . ?
C14 Ru2 2.246(4) . ?
C15 C20 1.492(6) . ?
C15 Ru2 2.230(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B1 S7 1.867(6) . ?
B1 S5' 1.917(19) . ?
B1 S1 1.917(10) . ?
B1 S5 1.940(10) . ?
B1 S1' 1.956(11) . ?
B1 H1 1.19(5) . ?
S3 S8' 1.941(5) . ?
S3 B2 2.097(12) . ?
S3 Ru1 2.2976(11) . ?
S3 Ru2 2.3049(11) . ?
S4 S7 2.1128(15) . ?
S4 Ru2 2.2875(10) . ?
S4 Ru1 2.2926(10) . ?
Ru1 S1 2.352(9) . ?
Ru1 S1' 2.382(10) . ?
Ru1 Ru2 2.7803(5) . ?
Ru2 S5 2.357(11) . ?
Ru2 S5' 2.39(2) . ?
B2 S6 1.864(14) . ?
B2 S2 1.870(13) . ?
B2 H2 1.15(2) . ?
S1 S2 1.988(8) . ?
S5 S6 2.046(12) . ?
B2' S8' 1.815(17) . ?
B2' S5' 2.04(3) . ?
B2' S1' 2.219(19) . ?
B2' H2' 1.15(2) . ?

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
C5 C1 C2 107.8(4) . . ?
C5 C1 C6 128.0(4) . . ?
C2 C1 C6 123.8(4) . . ?
C5 C1 Ru1 71.9(2) . . ?
C2 C1 Ru1 70.0(2) . . ?
C6 C1 Ru1 129.2(3) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 C7 126.5(4) . . ?
C1 C2 C7 125.5(4) . . ?
C3 C2 Ru1 71.9(2) . . ?
C1 C2 Ru1 72.2(2) . . ?
C7 C2 Ru1 124.8(3) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 C8 125.3(4) . . ?
C2 C3 C8 126.1(5) . . ?
C4 C3 Ru1 71.0(2) . . ?
C2 C3 Ru1 71.0(2) . . ?
C8 C3 Ru1 125.2(3) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 C9 125.5(5) . . ?
C5 C4 C9 126.0(5) . . ?
C3 C4 Ru1 71.9(2) . . ?
C5 C4 Ru1 72.5(2) . . ?
C9 C4 Ru1 126.0(3) . . ?
C1 C5 C4 107.5(4) . . ?
C1 C5 C10 126.4(5) . . ?
C4 C5 C10 125.6(5) . . ?
C1 C5 Ru1 71.3(2) . . ?
C4 C5 Ru1 69.9(2) . . ?
C10 C5 Ru1 130.1(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.1(4) . . ?
C12 C11 C16 127.2(4) . . ?
C15 C11 C16 124.2(4) . . ?
C12 C11 Ru2 71.4(2) . . ?
C15 C11 Ru2 70.9(2) . . ?
C16 C11 Ru2 129.5(3) . . ?
C11 C12 C13 107.9(4) . . ?
C11 C12 C17 127.4(4) . . ?
C13 C12 C17 124.5(4) . . ?
C11 C12 Ru2 71.6(2) . . ?
C13 C12 Ru2 70.4(2) . . ?
C17 C12 Ru2 128.3(3) . . ?
C14 C13 C12 108.5(4) . . ?
C14 C13 C18 125.7(4) . . ?
C12 C13 C18 125.5(4) . . ?
C14 C13 Ru2 72.4(2) . . ?
C12 C13 Ru2 71.8(2) . . ?
C18 C13 Ru2 126.4(3) . . ?
C13 C14 C15 107.2(4) . . ?
C13 C14 C19 126.7(4) . . ?
C15 C14 C19 126.1(4) . . ?
C13 C14 Ru2 70.1(2) . . ?
C15 C14 Ru2 70.7(2) . . ?
C19 C14 Ru2 126.4(3) . . ?
C14 C15 C11 108.3(4) . . ?
C14 C15 C20 125.1(5) . . ?
C11 C15 C20 126.4(5) . . ?
C14 C15 Ru2 71.9(2) . . ?
C11 C15 Ru2 71.4(2) . . ?
C20 C15 Ru2 126.7(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S7 B1 S5' 109.6(8) . . ?
S7 B1 S1 107.4(4) . . ?
S7 B1 S5 105.0(5) . . ?
S1 B1 S5 107.0(5) . . ?
S7 B1 S1' 105.9(4) . . ?
S5' B1 S1' 105.8(9) . . ?
S7 B1 H1 115(2) . . ?
S5' B1 H1 113(3) . . ?
S1 B1 H1 109(2) . . ?
S5 B1 H1 113(2) . . ?
S1' B1 H1 108(2) . . ?
S8' S3 Ru1 120.35(16) . . ?
B2 S3 Ru1 107.6(4) . . ?
S8' S3 Ru2 119.32(15) . . ?
B2 S3 Ru2 107.5(4) . . ?
Ru1 S3 Ru2 74.33(3) . . ?
S7 S4 Ru2 111.02(5) . . ?
S7 S4 Ru1 111.24(5) . . ?
Ru2 S4 Ru1 74.75(3) . . ?
B1 S7 S4 95.89(15) . . ?
C2 Ru1 C4 62.40(15) . . ?
C2 Ru1 C3 37.11(15) . . ?
C4 Ru1 C3 37.11(17) . . ?
C2 Ru1 C1 37.83(15) . . ?
C4 Ru1 C1 62.30(15) . . ?
C3 Ru1 C1 62.25(15) . . ?
C2 Ru1 C5 62.42(15) . . ?
C4 Ru1 C5 37.60(17) . . ?
C3 Ru1 C5 62.16(16) . . ?
C1 Ru1 C5 36.81(16) . . ?
C2 Ru1 S4 156.03(11) . . ?
C4 Ru1 S4 94.86(11) . . ?
C3 Ru1 S4 126.44(12) . . ?
C1 Ru1 S4 126.59(12) . . ?
C5 Ru1 S4 95.24(11) . . ?
C2 Ru1 S3 95.19(11) . . ?
C4 Ru1 S3 154.52(11) . . ?
C3 Ru1 S3 128.37(12) . . ?
C1 Ru1 S3 92.71(11) . . ?
C5 Ru1 S3 122.90(13) . . ?
S4 Ru1 S3 104.97(4) . . ?
C2 Ru1 S1 105.6(2) . . ?
C4 Ru1 S1 109.3(3) . . ?
C3 Ru1 S1 89.3(3) . . ?
C1 Ru1 S1 143.3(2) . . ?
C5 Ru1 S1 146.8(3) . . ?
S4 Ru1 S1 88.4(2) . . ?
S3 Ru1 S1 87.5(2) . . ?
C2 Ru1 S1' 104.5(3) . . ?
C4 Ru1 S1' 106.7(3) . . ?
C3 Ru1 S1' 87.1(3) . . ?
C1 Ru1 S1' 142.3(3) . . ?
C5 Ru1 S1' 144.3(3) . . ?
S4 Ru1 S1' 88.6(2) . . ?
S3 Ru1 S1' 89.9(2) . . ?
C2 Ru1 Ru2 142.82(11) . . ?
C4 Ru1 Ru2 140.68(13) . . ?
C3 Ru1 Ru2 177.50(12) . . ?
C1 Ru1 Ru2 116.19(11) . . ?
C5 Ru1 Ru2 115.38(12) . . ?
S4 Ru1 Ru2 52.54(3) . . ?
S3 Ru1 Ru2 52.96(3) . . ?
S1 Ru1 Ru2 92.9(2) . . ?
S1' Ru1 Ru2 95.1(3) . . ?
C13 Ru2 C15 62.60(16) . . ?
C13 Ru2 C12 37.81(15) . . ?
C15 Ru2 C12 62.54(16) . . ?
C13 Ru2 C11 62.54(15) . . ?
C15 Ru2 C11 37.70(17) . . ?
C12 Ru2 C11 36.98(16) . . ?
C13 Ru2 C14 37.50(15) . . ?
C15 Ru2 C14 37.41(17) . . ?
C12 Ru2 C14 62.82(15) . . ?
C11 Ru2 C14 62.71(16) . . ?
C13 Ru2 S4 96.80(11) . . ?
C15 Ru2 S4 154.87(12) . . ?
C12 Ru2 S4 92.41(11) . . ?
C11 Ru2 S4 121.55(12) . . ?
C14 Ru2 S4 130.80(12) . . ?
C13 Ru2 S3 154.89(11) . . ?
C15 Ru2 S3 93.03(12) . . ?
C12 Ru2 S3 127.17(11) . . ?
C11 Ru2 S3 94.83(11) . . ?
C14 Ru2 S3 124.11(12) . . ?
S4 Ru2 S3 104.90(4) . . ?
C13 Ru2 S5 103.3(4) . . ?
C15 Ru2 S5 109.5(2) . . ?
C12 Ru2 S5 140.9(4) . . ?
C11 Ru2 S5 147.0(2) . . ?
C14 Ru2 S5 87.7(3) . . ?
S4 Ru2 S5 88.28(19) . . ?
S3 Ru2 S5 90.1(4) . . ?
C13 Ru2 S5' 107.2(7) . . ?
C15 Ru2 S5' 109.7(5) . . ?
C12 Ru2 S5' 145.0(7) . . ?
C11 Ru2 S5' 147.4(5) . . ?
C14 Ru2 S5' 90.1(6) . . ?
S4 Ru2 S5' 89.4(4) . . ?
S3 Ru2 S5' 85.8(7) . . ?
C13 Ru2 Ru1 144.19(11) . . ?
C15 Ru2 Ru1 138.42(12) . . ?
C12 Ru2 Ru1 116.28(11) . . ?
C11 Ru2 Ru1 113.92(11) . . ?
C14 Ru2 Ru1 175.82(12) . . ?
S4 Ru2 Ru1 52.71(3) . . ?
S3 Ru2 Ru1 52.72(3) . . ?
S5 Ru2 Ru1 94.9(3) . . ?
S5' Ru2 Ru1 92.3(6) . . ?
S6 B2 S2 116.4(6) . . ?
S6 B2 S3 108.8(7) . . ?
S2 B2 S3 109.7(6) . . ?
S6 B2 H2 109(4) . . ?
S2 B2 H2 107(4) . . ?
S3 B2 H2 106(4) . . ?
B1 S1 S2 114.3(5) . . ?
B1 S1 Ru1 106.7(4) . . ?
S2 S1 Ru1 109.4(3) . . ?
B2 S2 S1 95.9(5) . . ?
B1 S5 S6 110.5(7) . . ?
B1 S5 Ru2 105.5(4) . . ?
S6 S5 Ru2 106.1(5) . . ?
B2 S6 S5 99.0(5) . . ?
S8' B2' S5' 114.0(9) . . ?
S8' B2' S1' 115.1(8) . . ?
S5' B2' S1' 93.0(8) . . ?
S8' B2' H2' 109(7) . . ?
S5' B2' H2' 113(7) . . ?
S1' B2' H2' 112(7) . . ?
B1 S1' B2' 69.8(6) . . ?
B1 S1' Ru1 104.3(5) . . ?
B2' S1' Ru1 97.2(6) . . ?
B1 S5' B2' 74.6(10) . . ?
B1 S5' Ru2 105.3(9) . . ?
B2' S5' Ru2 102.1(10) . . ?
B2' S8' S3 91.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 C2 C3 172.0(4) . . . . ?
Ru1 C1 C2 C3 -63.5(3) . . . . ?
C5 C1 C2 C7 -177.2(4) . . . . ?
C6 C1 C2 C7 -4.0(7) . . . . ?
Ru1 C1 C2 C7 120.4(4) . . . . ?
C5 C1 C2 Ru1 62.4(3) . . . . ?
C6 C1 C2 Ru1 -124.5(4) . . . . ?
C1 C2 C3 C4 2.3(5) . . . . ?
C7 C2 C3 C4 178.3(4) . . . . ?
Ru1 C2 C3 C4 -61.4(3) . . . . ?
C1 C2 C3 C8 -176.1(4) . . . . ?
C7 C2 C3 C8 -0.1(7) . . . . ?
Ru1 C2 C3 C8 120.2(5) . . . . ?
C1 C2 C3 Ru1 63.7(3) . . . . ?
C7 C2 C3 Ru1 -120.3(4) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C8 C3 C4 C5 175.9(4) . . . . ?
Ru1 C3 C4 C5 -63.9(3) . . . . ?
C2 C3 C4 C9 -176.9(4) . . . . ?
C8 C3 C4 C9 1.5(7) . . . . ?
Ru1 C3 C4 C9 121.8(4) . . . . ?
C2 C3 C4 Ru1 61.4(3) . . . . ?
C8 C3 C4 Ru1 -120.2(4) . . . . ?
C2 C1 C5 C4 -0.4(4) . . . . ?
C6 C1 C5 C4 -173.2(4) . . . . ?
Ru1 C1 C5 C4 60.8(3) . . . . ?
C2 C1 C5 C10 172.3(4) . . . . ?
C6 C1 C5 C10 -0.5(7) . . . . ?
Ru1 C1 C5 C10 -126.5(4) . . . . ?
C2 C1 C5 Ru1 -61.2(3) . . . . ?
C6 C1 C5 Ru1 126.1(4) . . . . ?
C3 C4 C5 C1 1.8(5) . . . . ?
C9 C4 C5 C1 176.1(4) . . . . ?
Ru1 C4 C5 C1 -61.6(3) . . . . ?
C3 C4 C5 C10 -171.0(4) . . . . ?
C9 C4 C5 C10 3.3(7) . . . . ?
Ru1 C4 C5 C10 125.6(4) . . . . ?
C3 C4 C5 Ru1 63.4(3) . . . . ?
C9 C4 C5 Ru1 -122.2(4) . . . . ?
C15 C11 C12 C13 0.2(4) . . . . ?
C16 C11 C12 C13 172.6(4) . . . . ?
Ru2 C11 C12 C13 -61.5(3) . . . . ?
C15 C11 C12 C17 -173.7(4) . . . . ?
C16 C11 C12 C17 -1.3(7) . . . . ?
Ru2 C11 C12 C17 124.7(4) . . . . ?
C15 C11 C12 Ru2 61.7(3) . . . . ?
C16 C11 C12 Ru2 -126.0(4) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C17 C12 C13 C14 172.9(4) . . . . ?
Ru2 C12 C13 C14 -63.5(3) . . . . ?
C11 C12 C13 C18 -175.6(4) . . . . ?
C17 C12 C13 C18 -1.5(6) . . . . ?
Ru2 C12 C13 C18 122.1(4) . . . . ?
C11 C12 C13 Ru2 62.2(3) . . . . ?
C17 C12 C13 Ru2 -123.7(4) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C18 C13 C14 C15 176.2(4) . . . . ?
Ru2 C13 C14 C15 -61.3(3) . . . . ?
C12 C13 C14 C19 -175.8(4) . . . . ?
C18 C13 C14 C19 -1.4(7) . . . . ?
Ru2 C13 C14 C19 121.1(4) . . . . ?
C12 C13 C14 Ru2 63.1(3) . . . . ?
C18 C13 C14 Ru2 -122.5(4) . . . . ?
C13 C14 C15 C11 -1.6(4) . . . . ?
C19 C14 C15 C11 176.0(4) . . . . ?
Ru2 C14 C15 C11 -62.6(3) . . . . ?
C13 C14 C15 C20 -176.4(4) . . . . ?
C19 C14 C15 C20 1.2(7) . . . . ?
Ru2 C14 C15 C20 122.6(4) . . . . ?
C13 C14 C15 Ru2 60.9(3) . . . . ?
C19 C14 C15 Ru2 -121.4(4) . . . . ?
C12 C11 C15 C14 0.9(5) . . . . ?
C16 C11 C15 C14 -171.7(4) . . . . ?
Ru2 C11 C15 C14 62.9(3) . . . . ?
C12 C11 C15 C20 175.6(4) . . . . ?
C16 C11 C15 C20 3.0(7) . . . . ?
Ru2 C11 C15 C20 -122.4(4) . . . . ?
C12 C11 C15 Ru2 -62.0(3) . . . . ?
C16 C11 C15 Ru2 125.4(4) . . . . ?
S5' B1 S7 S4 -55.4(8) . . . . ?
S1 B1 S7 S4 55.6(4) . . . . ?
S5 B1 S7 S4 -58.1(4) . . . . ?
S1' B1 S7 S4 58.4(4) . . . . ?
S6 B2 S2 S1 -75.7(7) . . . . ?
S3 B2 S2 S1 48.2(7) . . . . ?
S2 B2 S6 S5 75.9(8) . . . . ?
S3 B2 S6 S5 -48.5(6) . . . . ?
S5' B2' S8' S3 53.4(9) . . . . ?
S1' B2' S8' S3 -52.4(7) . . . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_SGGK25
_database_code_depnum_ccdc_archive 'CCDC 1974958'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 28 mai 2019                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H56 Cl4 Ru4 S2'
_chemical_formula_sum            'C40 H56 Cl4 Ru4 S2'
_chemical_formula_weight         1147.04
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8508(15)
_cell_length_b                   17.5180(18)
_cell_length_c                   18.851(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.413(4)
_cell_angle_gamma                90
_cell_volume                     4704.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      2.3017
_cell_measurement_theta_max      27.5220
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0540975
_diffrn_orient_matrix_UB_21      -0.0097610
_diffrn_orient_matrix_UB_31      -0.0436551
_diffrn_orient_matrix_UB_12      -0.0361993
_diffrn_orient_matrix_UB_22      -0.0150526
_diffrn_orient_matrix_UB_32      -0.0414926
_diffrn_orient_matrix_UB_13      0.0087043
_diffrn_orient_matrix_UB_23      0.0484620
_diffrn_orient_matrix_UB_33      -0.0251748


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       board
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2288
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.880

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        2                                        #
# Total number of frames [*] :      464                                        #
# Total length of scans  [*] :   232.00 (deg.)                                 #
# Rotation speed         [*] :    20.00 sec./deg.                              #
# Total exposition time  [*] :      1 h  17.3 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      10.0   0.50     34.0     464   0.27 270.94 180.00  23.00 150.00  #
#  2 Fast      2.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0269
_diffrn_reflns_av_r_equivalents  0.0302
_diffrn_reflns_number            43929
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             10810
_reflns_number_gt                9867
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+7.8157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10810
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.106

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.62778(2) 0.22699(2) 0.31261(2) 0.01041(5) Uani 1 1 d . . . . .
Cl1 Cl 0.76041(4) 0.21180(3) 0.42131(3) 0.01601(11) Uani 1 1 d . . . . .
C1 C 0.48968(16) 0.26860(15) 0.24682(14) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.51054(17) 0.30206(14) 0.31879(14) 0.0175(5) Uani 1 1 d . . . . .
H2 H 0.507234 0.355874 0.323747 0.021 Uiso 1 1 calc R U . . .
C3 C 0.53591(17) 0.25587(14) 0.38224(14) 0.0167(5) Uani 1 1 d . . . . .
H3 H 0.552980 0.279221 0.429660 0.020 Uiso 1 1 calc R U . . .
C4 C 0.53658(17) 0.17398(14) 0.37695(14) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.51581(16) 0.14083(14) 0.30642(14) 0.0174(5) Uani 1 1 d . . . . .
H5 H 0.515406 0.086841 0.301550 0.021 Uiso 1 1 calc R U . . .
C6 C 0.49522(16) 0.18792(14) 0.24177(14) 0.0164(5) Uani 1 1 d . . . . .
H6 H 0.485061 0.164773 0.194585 0.020 Uiso 1 1 calc R U . . .
C7 C 0.46580(18) 0.31819(16) 0.17897(15) 0.0230(5) Uani 1 1 d . . . . .
H7A H 0.492350 0.295819 0.141664 0.034 Uiso 1 1 calc R U . . .
H7B H 0.492037 0.369323 0.192003 0.034 Uiso 1 1 calc R U . . .
H7C H 0.397431 0.321765 0.159011 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5633(2) 0.12932(15) 0.44817(15) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.615385 0.157583 0.483730 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4796(2) 0.1280(2) 0.48084(17) 0.0348(7) Uani 1 1 d . . . . .
H9A H 0.458931 0.180392 0.485671 0.052 Uiso 1 1 calc R U . . .
H9B H 0.498501 0.103725 0.529647 0.052 Uiso 1 1 calc R U . . .
H9C H 0.427897 0.099054 0.448043 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5988(3) 0.04943(17) 0.44000(18) 0.0363(7) Uani 1 1 d . . . . .
H10A H 0.547855 0.019021 0.408104 0.054 Uiso 1 1 calc R U . . .
H10B H 0.620453 0.025324 0.488783 0.054 Uiso 1 1 calc R U . . .
H10C H 0.650957 0.052394 0.417839 0.054 Uiso 1 1 calc R U . . .
Ru2 Ru 0.76065(2) 0.19477(2) 0.22673(2) 0.01152(5) Uani 1 1 d . . . . .
Cl2 Cl 0.63513(4) 0.19928(4) 0.11109(3) 0.02186(13) Uani 1 1 d . . . . .
C11 C 0.91521(17) 0.22277(15) 0.24627(15) 0.0191(5) Uani 1 1 d . . . . .
C12 C 0.89684(17) 0.19046(15) 0.30971(14) 0.0178(5) Uani 1 1 d . . . . .
H12 H 0.916164 0.216878 0.355532 0.021 Uiso 1 1 calc R U . . .
C13 C 0.85011(16) 0.11935(14) 0.30590(13) 0.0160(5) Uani 1 1 d . . . . .
H13 H 0.836538 0.099869 0.348774 0.019 Uiso 1 1 calc R U . . .
C14 C 0.82302(17) 0.07643(14) 0.23866(14) 0.0167(5) Uani 1 1 d . . . . .
C15 C 0.83638(18) 0.11152(15) 0.17566(14) 0.0194(5) Uani 1 1 d . . . . .
H15 H 0.814930 0.086070 0.129440 0.023 Uiso 1 1 calc R U . . .
C16 C 0.88103(18) 0.18413(15) 0.17822(15) 0.0204(5) Uani 1 1 d . . . . .
H16 H 0.887726 0.206448 0.134058 0.025 Uiso 1 1 calc R U . . .
C17 C 0.96994(19) 0.29570(16) 0.25194(19) 0.0295(6) Uani 1 1 d . . . . .
H17A H 0.983108 0.305903 0.204733 0.044 Uiso 1 1 calc R U . . .
H17B H 1.029209 0.290902 0.291144 0.044 Uiso 1 1 calc R U . . .
H17C H 0.933221 0.337901 0.263638 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7809(2) -0.00276(16) 0.23416(17) 0.0248(6) Uani 1 1 d . . . . .
H18 H 0.762745 -0.018749 0.181074 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6937(2) -0.00741(19) 0.2610(3) 0.0464(10) Uani 1 1 d . . . . .
H19A H 0.709460 0.007903 0.313032 0.070 Uiso 1 1 calc R U . . .
H19B H 0.670001 -0.059930 0.255833 0.070 Uiso 1 1 calc R U . . .
H19C H 0.645347 0.026808 0.231301 0.070 Uiso 1 1 calc R U . . .
C20 C 0.8575(2) -0.05760(16) 0.27710(19) 0.0320(7) Uani 1 1 d . . . . .
H20A H 0.910771 -0.056146 0.256109 0.048 Uiso 1 1 calc R U . . .
H20B H 0.832217 -0.109590 0.273500 0.048 Uiso 1 1 calc R U . . .
H20C H 0.878412 -0.042129 0.329150 0.048 Uiso 1 1 calc R U . . .
Ru3 Ru 0.82632(2) 0.49068(2) 0.26456(2) 0.01191(5) Uani 1 1 d . . . . .
Cl3 Cl 0.98366(4) 0.48551(4) 0.34789(3) 0.01950(12) Uani 1 1 d . . . . .
C21 C 0.85143(16) 0.42194(14) 0.48933(12) 0.0142(4) Uani 1 1 d . . . . .
C22 C 0.86505(16) 0.50122(14) 0.48286(13) 0.0147(5) Uani 1 1 d . . . . .
H22 H 0.924194 0.519218 0.479822 0.018 Uiso 1 1 calc R U . . .
C23 C 0.79221(17) 0.55471(14) 0.48079(13) 0.0162(5) Uani 1 1 d . . . . .
H23 H 0.804642 0.607836 0.479864 0.019 Uiso 1 1 calc R U . . .
C24 C 0.70207(17) 0.52967(15) 0.48009(13) 0.0163(5) Uani 1 1 d . . . . .
C25 C 0.68698(17) 0.44852(15) 0.48188(13) 0.0168(5) Uani 1 1 d . . . . .
H25 H 0.625685 0.430108 0.478301 0.020 Uiso 1 1 calc R U . . .
C26 C 0.75991(17) 0.39609(14) 0.48873(13) 0.0156(5) Uani 1 1 d . . . . .
H26 H 0.748623 0.343144 0.492997 0.019 Uiso 1 1 calc R U . . .
C27 C 0.93060(17) 0.36650(15) 0.49606(14) 0.0183(5) Uani 1 1 d . . . . .
H27A H 0.966418 0.381106 0.461775 0.027 Uiso 1 1 calc R U . . .
H27B H 0.905080 0.315011 0.483979 0.027 Uiso 1 1 calc R U . . .
H27C H 0.971934 0.367238 0.546808 0.027 Uiso 1 1 calc R U . . .
C28 C 0.62035(18) 0.58289(16) 0.47579(15) 0.0237(6) Uani 1 1 d . . . . .
H28 H 0.565643 0.563987 0.435392 0.028 Uiso 1 1 calc R U . . .
C29 C 0.5934(2) 0.5785(2) 0.54865(18) 0.0357(7) Uani 1 1 d . . . . .
H29A H 0.581622 0.525180 0.559063 0.054 Uiso 1 1 calc R U . . .
H29B H 0.536616 0.608726 0.544306 0.054 Uiso 1 1 calc R U . . .
H29C H 0.644889 0.598707 0.589033 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6386(2) 0.66501(17) 0.45806(18) 0.0317(7) Uani 1 1 d . . . . .
H30A H 0.688084 0.686641 0.499102 0.048 Uiso 1 1 calc R U . . .
H30B H 0.580968 0.694909 0.450855 0.048 Uiso 1 1 calc R U . . .
H30C H 0.658637 0.666467 0.412797 0.048 Uiso 1 1 calc R U . . .
Ru4 Ru 0.74887(2) 0.46787(2) 0.39029(2) 0.00991(5) Uani 1 1 d . . . . .
Cl4 Cl 0.59450(4) 0.48446(3) 0.30430(3) 0.01756(12) Uani 1 1 d . . . . .
C31 C 0.79321(19) 0.45612(15) 0.14432(13) 0.0201(5) Uani 1 1 d . . . . .
C32 C 0.71271(17) 0.48434(16) 0.16256(14) 0.0197(5) Uani 1 1 d . . . . .
H32 H 0.657523 0.454011 0.152721 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7142(2) 0.55700(16) 0.19515(14) 0.0246(6) Uani 1 1 d . . . . .
H33 H 0.660044 0.574846 0.207378 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7964(2) 0.60443(16) 0.21013(15) 0.0307(7) Uani 1 1 d . . . . .
C35 C 0.8761(2) 0.57395(19) 0.19595(15) 0.0312(7) Uani 1 1 d . . . . .
H35 H 0.932476 0.602885 0.207920 0.037 Uiso 1 1 calc R U . . .
C36 C 0.87477(19) 0.50059(18) 0.16401(14) 0.0257(6) Uani 1 1 d . . . . .
H36 H 0.930663 0.481121 0.155747 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7899(3) 0.38093(18) 0.10573(16) 0.0366(8) Uani 1 1 d . . . . .
H37A H 0.765772 0.388494 0.052189 0.055 Uiso 1 1 calc R U . . .
H37B H 0.748598 0.345864 0.122318 0.055 Uiso 1 1 calc R U . . .
H37C H 0.853282 0.359272 0.117452 0.055 Uiso 1 1 calc R U . . .
C38 C 0.8010(4) 0.6852(2) 0.2388(2) 0.0684(8) Uani 1 1 d . . . . .
H38 H 0.868511 0.700639 0.251055 0.082 Uiso 1 1 calc R U . . .
C39 C 0.7731(4) 0.6972(2) 0.3038(2) 0.0684(8) Uani 1 1 d . . . . .
H39A H 0.710775 0.674982 0.297496 0.103 Uiso 1 1 calc R U . . .
H39B H 0.770951 0.752086 0.313147 0.103 Uiso 1 1 calc R U . . .
H39C H 0.818350 0.672755 0.345814 0.103 Uiso 1 1 calc R U . . .
C40 C 0.7482(4) 0.7383(2) 0.1771(2) 0.0684(8) Uani 1 1 d . . . . .
H40A H 0.684814 0.718364 0.154955 0.103 Uiso 1 1 calc R U . . .
H40B H 0.781644 0.741426 0.139184 0.103 Uiso 1 1 calc R U . . .
H40C H 0.744187 0.789248 0.197408 0.103 Uiso 1 1 calc R U . . .
S1 S 0.69854(4) 0.31145(3) 0.25007(3) 0.01063(10) Uani 1 1 d . . . . .
S2 S 0.80350(4) 0.37785(3) 0.32259(3) 0.01044(10) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C6 2.155(2) . ?
Ru1 C1 2.200(2) . ?
Ru1 C3 2.203(2) . ?
Ru1 C2 2.211(2) . ?
Ru1 C5 2.224(2) . ?
Ru1 C4 2.258(2) . ?
Ru1 S1 2.3202(6) . ?
Ru1 Cl1 2.4225(6) . ?
Ru1 Ru2 2.9392(3) . ?
C1 C6 1.421(4) . ?
C1 C2 1.429(4) . ?
C1 C7 1.503(4) . ?
C2 C3 1.404(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.438(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 C8 1.507(3) . ?
C5 C6 1.431(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.519(4) . ?
C8 C9 1.535(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Ru2 C13 2.149(2) . ?
Ru2 C12 2.181(2) . ?
Ru2 C15 2.220(2) . ?
Ru2 C16 2.234(2) . ?
Ru2 C14 2.256(2) . ?
Ru2 C11 2.273(2) . ?
Ru2 S1 2.3350(6) . ?
Ru2 Cl2 2.4366(7) . ?
C11 C16 1.412(4) . ?
C11 C12 1.418(4) . ?
C11 C17 1.502(4) . ?
C12 C13 1.418(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.430(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(4) . ?
C14 C18 1.514(4) . ?
C15 C16 1.429(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.520(4) . ?
C18 C20 1.533(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Ru3 C33 2.145(3) . ?
Ru3 C32 2.173(2) . ?
Ru3 C35 2.211(3) . ?
Ru3 C36 2.216(3) . ?
Ru3 C34 2.228(3) . ?
Ru3 C31 2.262(2) . ?
Ru3 S2 2.3299(6) . ?
Ru3 Cl3 2.4209(6) . ?
Ru3 Ru4 2.9395(4) . ?
C21 C22 1.414(3) . ?
C21 C26 1.430(3) . ?
C21 C27 1.502(3) . ?
C21 Ru4 2.201(2) . ?
C22 C23 1.423(3) . ?
C22 Ru4 2.159(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(3) . ?
C23 Ru4 2.240(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.441(4) . ?
C24 C28 1.514(3) . ?
C24 Ru4 2.277(2) . ?
C25 C26 1.398(3) . ?
C25 Ru4 2.199(2) . ?
C25 H25 0.9500 . ?
C26 Ru4 2.209(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.519(4) . ?
C28 C29 1.537(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ru4 S2 2.3150(6) . ?
Ru4 Cl4 2.4224(6) . ?
C31 C36 1.399(4) . ?
C31 C32 1.423(4) . ?
C31 C37 1.499(4) . ?
C32 C33 1.411(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.437(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(5) . ?
C34 C38 1.509(5) . ?
C35 C36 1.417(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.417(7) . ?
C38 C40 1.522(6) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S1 S2 2.1089(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ru1 C1 38.07(9) . . ?
C6 Ru1 C3 80.27(9) . . ?
C1 Ru1 C3 67.92(9) . . ?
C6 Ru1 C2 68.06(9) . . ?
C1 Ru1 C2 37.82(9) . . ?
C3 Ru1 C2 37.10(9) . . ?
C6 Ru1 C5 38.12(9) . . ?
C1 Ru1 C5 68.36(9) . . ?
C3 Ru1 C5 66.88(9) . . ?
C2 Ru1 C5 79.53(9) . . ?
C6 Ru1 C4 67.70(9) . . ?
C1 Ru1 C4 80.44(9) . . ?
C3 Ru1 C4 37.60(9) . . ?
C2 Ru1 C4 67.38(9) . . ?
C5 Ru1 C4 36.48(9) . . ?
C6 Ru1 S1 110.69(7) . . ?
C1 Ru1 S1 89.21(7) . . ?
C3 Ru1 S1 127.01(7) . . ?
C2 Ru1 S1 97.12(7) . . ?
C5 Ru1 S1 147.70(7) . . ?
C4 Ru1 S1 164.14(7) . . ?
C6 Ru1 Cl1 150.64(7) . . ?
C1 Ru1 Cl1 156.79(7) . . ?
C3 Ru1 Cl1 90.78(7) . . ?
C2 Ru1 Cl1 119.00(7) . . ?
C5 Ru1 Cl1 112.76(7) . . ?
C4 Ru1 Cl1 88.17(6) . . ?
S1 Ru1 Cl1 97.08(2) . . ?
C6 Ru1 Ru2 103.63(7) . . ?
C1 Ru1 Ru2 114.66(7) . . ?
C3 Ru1 Ru2 176.02(7) . . ?
C2 Ru1 Ru2 143.56(7) . . ?
C5 Ru1 Ru2 116.69(7) . . ?
C4 Ru1 Ru2 144.59(7) . . ?
S1 Ru1 Ru2 51.072(15) . . ?
Cl1 Ru1 Ru2 86.154(18) . . ?
C6 C1 C2 118.1(2) . . ?
C6 C1 C7 121.5(2) . . ?
C2 C1 C7 120.4(2) . . ?
C6 C1 Ru1 69.25(14) . . ?
C2 C1 Ru1 71.53(14) . . ?
C7 C1 Ru1 129.01(17) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 Ru1 71.13(14) . . ?
C1 C2 Ru1 70.66(14) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
Ru1 C2 H2 131.2 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 Ru1 71.76(14) . . ?
C4 C3 Ru1 73.26(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
Ru1 C3 H3 127.9 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 C8 124.2(2) . . ?
C3 C4 C8 117.5(2) . . ?
C5 C4 Ru1 70.47(14) . . ?
C3 C4 Ru1 69.14(13) . . ?
C8 C4 Ru1 130.20(18) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 Ru1 73.05(14) . . ?
C6 C5 Ru1 68.30(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
Ru1 C5 H5 131.7 . . ?
C1 C6 C5 121.3(2) . . ?
C1 C6 Ru1 72.69(14) . . ?
C5 C6 Ru1 73.58(14) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
Ru1 C6 H6 126.3 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C10 113.6(2) . . ?
C4 C8 C9 109.0(2) . . ?
C10 C8 C9 111.7(3) . . ?
C4 C8 H8 107.4 . . ?
C10 C8 H8 107.4 . . ?
C9 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 Ru2 C12 38.22(9) . . ?
C13 Ru2 C15 66.91(9) . . ?
C12 Ru2 C15 78.91(9) . . ?
C13 Ru2 C16 79.85(9) . . ?
C12 Ru2 C16 66.64(10) . . ?
C15 Ru2 C16 37.42(10) . . ?
C13 Ru2 C14 37.80(9) . . ?
C12 Ru2 C14 67.99(9) . . ?
C15 Ru2 C14 36.45(9) . . ?
C16 Ru2 C14 67.09(9) . . ?
C13 Ru2 C11 67.81(9) . . ?
C12 Ru2 C11 37.04(10) . . ?
C15 Ru2 C11 66.43(9) . . ?
C16 Ru2 C11 36.50(10) . . ?
C14 Ru2 C11 79.33(9) . . ?
C13 Ru2 S1 127.37(7) . . ?
C12 Ru2 S1 103.35(7) . . ?
C15 Ru2 S1 158.77(7) . . ?
C16 Ru2 S1 123.68(7) . . ?
C14 Ru2 S1 163.47(7) . . ?
C11 Ru2 S1 102.42(7) . . ?
C13 Ru2 Cl2 143.89(7) . . ?
C12 Ru2 Cl2 164.36(7) . . ?
C15 Ru2 Cl2 89.23(7) . . ?
C16 Ru2 Cl2 97.75(7) . . ?
C14 Ru2 Cl2 107.93(6) . . ?
C11 Ru2 Cl2 128.33(7) . . ?
S1 Ru2 Cl2 84.09(2) . . ?
C13 Ru2 Ru1 96.61(7) . . ?
C12 Ru2 Ru1 104.03(7) . . ?
C15 Ru2 Ru1 150.01(7) . . ?
C16 Ru2 Ru1 168.79(7) . . ?
C14 Ru2 Ru1 116.25(7) . . ?
C11 Ru2 Ru1 132.35(7) . . ?
S1 Ru2 Ru1 50.624(14) . . ?
Cl2 Ru2 Ru1 91.350(19) . . ?
C16 C11 C12 118.0(2) . . ?
C16 C11 C17 121.4(3) . . ?
C12 C11 C17 120.6(2) . . ?
C16 C11 Ru2 70.24(14) . . ?
C12 C11 Ru2 67.94(13) . . ?
C17 C11 Ru2 134.15(18) . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 Ru2 75.02(14) . . ?
C13 C12 Ru2 69.67(13) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
Ru2 C12 H12 128.0 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 Ru2 72.11(14) . . ?
C14 C13 Ru2 75.16(14) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
Ru2 C13 H13 125.0 . . ?
C15 C14 C13 116.7(2) . . ?
C15 C14 C18 120.7(2) . . ?
C13 C14 C18 122.7(2) . . ?
C15 C14 Ru2 70.40(14) . . ?
C13 C14 Ru2 67.04(13) . . ?
C18 C14 Ru2 133.24(18) . . ?
C14 C15 C16 122.5(2) . . ?
C14 C15 Ru2 73.15(14) . . ?
C16 C15 Ru2 71.80(14) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
Ru2 C15 H15 128.8 . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 Ru2 73.26(14) . . ?
C15 C16 Ru2 70.77(14) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
Ru2 C16 H16 128.2 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 114.1(2) . . ?
C14 C18 C20 108.2(2) . . ?
C19 C18 C20 111.4(3) . . ?
C14 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 Ru3 C32 38.13(11) . . ?
C33 Ru3 C35 67.42(12) . . ?
C32 Ru3 C35 79.65(10) . . ?
C33 Ru3 C36 79.60(11) . . ?
C32 Ru3 C36 66.78(10) . . ?
C35 Ru3 C36 37.33(12) . . ?
C33 Ru3 C34 38.31(12) . . ?
C32 Ru3 C34 68.54(10) . . ?
C35 Ru3 C34 36.54(13) . . ?
C36 Ru3 C34 66.84(12) . . ?
C33 Ru3 C31 67.81(10) . . ?
C32 Ru3 C31 37.35(10) . . ?
C35 Ru3 C31 66.69(10) . . ?
C36 Ru3 C31 36.40(10) . . ?
C34 Ru3 C31 79.59(10) . . ?
C33 Ru3 S2 123.71(8) . . ?
C32 Ru3 S2 101.09(7) . . ?
C35 Ru3 S2 162.09(10) . . ?
C36 Ru3 S2 126.40(9) . . ?
C34 Ru3 S2 159.80(9) . . ?
C31 Ru3 S2 102.95(7) . . ?
C33 Ru3 Cl3 148.92(8) . . ?
C32 Ru3 Cl3 159.69(7) . . ?
C35 Ru3 Cl3 89.05(8) . . ?
C36 Ru3 Cl3 94.06(7) . . ?
C34 Ru3 Cl3 111.27(8) . . ?
C31 Ru3 Cl3 122.47(7) . . ?
S2 Ru3 Cl3 84.57(2) . . ?
C33 Ru3 Ru4 98.76(8) . . ?
C32 Ru3 Ru4 108.88(7) . . ?
C35 Ru3 Ru4 146.42(9) . . ?
C36 Ru3 Ru4 174.77(8) . . ?
C34 Ru3 Ru4 114.86(9) . . ?
C31 Ru3 Ru4 138.40(7) . . ?
S2 Ru3 Ru4 50.514(14) . . ?
Cl3 Ru3 Ru4 89.860(18) . . ?
C22 C21 C26 118.0(2) . . ?
C22 C21 C27 121.0(2) . . ?
C26 C21 C27 121.0(2) . . ?
C22 C21 Ru4 69.47(13) . . ?
C26 C21 Ru4 71.38(13) . . ?
C27 C21 Ru4 130.18(16) . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 Ru4 72.71(13) . . ?
C23 C22 Ru4 74.24(13) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
Ru4 C22 H22 125.6 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 Ru4 73.32(14) . . ?
C22 C23 Ru4 68.07(13) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
Ru4 C23 H23 131.8 . . ?
C23 C24 C25 117.5(2) . . ?
C23 C24 C28 123.7(2) . . ?
C25 C24 C28 118.8(2) . . ?
C23 C24 Ru4 70.44(14) . . ?
C25 C24 Ru4 68.32(13) . . ?
C28 C24 Ru4 131.39(17) . . ?
C26 C25 C24 121.9(2) . . ?
C26 C25 Ru4 71.89(14) . . ?
C24 C25 Ru4 74.18(14) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
Ru4 C25 H25 127.0 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 Ru4 71.14(14) . . ?
C21 C26 Ru4 70.80(13) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
Ru4 C26 H26 130.8 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 113.9(2) . . ?
C24 C28 C29 109.2(2) . . ?
C30 C28 C29 110.6(2) . . ?
C24 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 Ru4 C25 79.81(9) . . ?
C22 Ru4 C21 37.82(9) . . ?
C25 Ru4 C21 67.68(9) . . ?
C22 Ru4 C26 67.82(9) . . ?
C25 Ru4 C26 36.97(9) . . ?
C21 Ru4 C26 37.83(9) . . ?
C22 Ru4 C23 37.70(9) . . ?
C25 Ru4 C23 66.47(9) . . ?
C21 Ru4 C23 67.75(9) . . ?
C26 Ru4 C23 79.03(9) . . ?
C22 Ru4 C24 67.21(9) . . ?
C25 Ru4 C24 37.50(9) . . ?
C21 Ru4 C24 80.02(9) . . ?
C26 Ru4 C24 67.16(9) . . ?
C23 Ru4 C24 36.24(9) . . ?
C22 Ru4 S2 107.78(7) . . ?
C25 Ru4 S2 128.10(7) . . ?
C21 Ru4 S2 87.27(6) . . ?
C26 Ru4 S2 96.95(7) . . ?
C23 Ru4 S2 144.33(6) . . ?
C24 Ru4 S2 164.11(7) . . ?
C22 Ru4 Cl4 153.82(7) . . ?
C25 Ru4 Cl4 91.00(7) . . ?
C21 Ru4 Cl4 155.31(7) . . ?
C26 Ru4 Cl4 117.51(6) . . ?
C23 Ru4 Cl4 116.24(6) . . ?
C24 Ru4 Cl4 90.60(6) . . ?
S2 Ru4 Cl4 97.22(2) . . ?
C22 Ru4 Ru3 102.09(7) . . ?
C25 Ru4 Ru3 178.04(6) . . ?
C21 Ru4 Ru3 113.51(6) . . ?
C26 Ru4 Ru3 143.29(7) . . ?
C23 Ru4 Ru3 115.34(7) . . ?
C24 Ru4 Ru3 143.70(7) . . ?
S2 Ru4 Ru3 50.964(15) . . ?
Cl4 Ru4 Ru3 87.485(18) . . ?
C36 C31 C32 117.8(3) . . ?
C36 C31 C37 121.7(3) . . ?
C32 C31 C37 120.6(3) . . ?
C36 C31 Ru3 70.03(15) . . ?
C32 C31 Ru3 67.94(14) . . ?
C37 C31 Ru3 133.61(18) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 Ru3 69.87(14) . . ?
C31 C32 Ru3 74.71(14) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
Ru3 C32 H32 127.8 . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 Ru3 72.00(15) . . ?
C34 C33 Ru3 73.95(16) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
Ru3 C33 H33 126.5 . . ?
C35 C34 C33 117.5(3) . . ?
C35 C34 C38 118.2(4) . . ?
C33 C34 C38 124.3(4) . . ?
C35 C34 Ru3 71.06(16) . . ?
C33 C34 Ru3 67.74(15) . . ?
C38 C34 Ru3 133.7(2) . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 Ru3 72.40(16) . . ?
C36 C35 Ru3 71.55(15) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
Ru3 C35 H35 129.1 . . ?
C31 C36 C35 121.6(3) . . ?
C31 C36 Ru3 73.58(15) . . ?
C35 C36 Ru3 71.11(16) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
Ru3 C36 H36 128.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C34 117.0(4) . . ?
C39 C38 C40 110.9(4) . . ?
C34 C38 C40 109.8(3) . . ?
C39 C38 H38 106.2 . . ?
C34 C38 H38 106.2 . . ?
C40 C38 H38 106.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S2 S1 Ru1 112.35(3) . . ?
S2 S1 Ru2 110.24(3) . . ?
Ru1 S1 Ru2 78.30(2) . . ?
S1 S2 Ru4 115.03(3) . . ?
S1 S2 Ru3 110.03(3) . . ?
Ru4 S2 Ru3 78.52(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(3) . . . . ?
C7 C1 C2 C3 -177.9(2) . . . . ?
Ru1 C1 C2 C3 -52.9(2) . . . . ?
C6 C1 C2 Ru1 53.03(19) . . . . ?
C7 C1 C2 Ru1 -125.0(2) . . . . ?
C1 C2 C3 C4 -3.5(4) . . . . ?
Ru1 C2 C3 C4 -56.2(2) . . . . ?
C1 C2 C3 Ru1 52.7(2) . . . . ?
C2 C3 C4 C5 3.2(3) . . . . ?
Ru1 C3 C4 C5 -52.3(2) . . . . ?
C2 C3 C4 C8 -179.0(2) . . . . ?
Ru1 C3 C4 C8 125.5(2) . . . . ?
C2 C3 C4 Ru1 55.5(2) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C8 C4 C5 C6 -177.2(2) . . . . ?
Ru1 C4 C5 C6 -51.2(2) . . . . ?
C3 C4 C5 Ru1 51.65(19) . . . . ?
C8 C4 C5 Ru1 -125.9(2) . . . . ?
C2 C1 C6 C5 3.5(3) . . . . ?
C7 C1 C6 C5 -178.5(2) . . . . ?
Ru1 C1 C6 C5 57.6(2) . . . . ?
C2 C1 C6 Ru1 -54.13(19) . . . . ?
C7 C1 C6 Ru1 123.9(2) . . . . ?
C4 C5 C6 C1 -3.8(4) . . . . ?
Ru1 C5 C6 C1 -57.2(2) . . . . ?
C4 C5 C6 Ru1 53.4(2) . . . . ?
C5 C4 C8 C10 20.1(4) . . . . ?
C3 C4 C8 C10 -157.5(2) . . . . ?
Ru1 C4 C8 C10 -72.4(3) . . . . ?
C5 C4 C8 C9 -105.2(3) . . . . ?
C3 C4 C8 C9 77.2(3) . . . . ?
Ru1 C4 C8 C9 162.3(2) . . . . ?
C16 C11 C12 C13 3.4(3) . . . . ?
C17 C11 C12 C13 -176.2(2) . . . . ?
Ru2 C11 C12 C13 54.5(2) . . . . ?
C16 C11 C12 Ru2 -51.0(2) . . . . ?
C17 C11 C12 Ru2 129.3(2) . . . . ?
C11 C12 C13 C14 2.4(4) . . . . ?
Ru2 C12 C13 C14 59.3(2) . . . . ?
C11 C12 C13 Ru2 -57.0(2) . . . . ?
C12 C13 C14 C15 -6.2(3) . . . . ?
Ru2 C13 C14 C15 51.6(2) . . . . ?
C12 C13 C14 C18 174.4(2) . . . . ?
Ru2 C13 C14 C18 -127.7(2) . . . . ?
C12 C13 C14 Ru2 -57.9(2) . . . . ?
C13 C14 C15 C16 4.5(4) . . . . ?
C18 C14 C15 C16 -176.1(2) . . . . ?
Ru2 C14 C15 C16 54.5(2) . . . . ?
C13 C14 C15 Ru2 -50.03(19) . . . . ?
C18 C14 C15 Ru2 129.4(2) . . . . ?
C12 C11 C16 C15 -5.1(3) . . . . ?
C17 C11 C16 C15 174.5(2) . . . . ?
Ru2 C11 C16 C15 -55.1(2) . . . . ?
C12 C11 C16 Ru2 50.0(2) . . . . ?
C17 C11 C16 Ru2 -130.4(2) . . . . ?
C14 C15 C16 C11 1.2(4) . . . . ?
Ru2 C15 C16 C11 56.3(2) . . . . ?
C14 C15 C16 Ru2 -55.1(2) . . . . ?
C15 C14 C18 C19 -123.7(3) . . . . ?
C13 C14 C18 C19 55.7(4) . . . . ?
Ru2 C14 C18 C19 -32.4(4) . . . . ?
C15 C14 C18 C20 111.7(3) . . . . ?
C13 C14 C18 C20 -68.9(3) . . . . ?
Ru2 C14 C18 C20 -157.0(2) . . . . ?
C26 C21 C22 C23 4.2(3) . . . . ?
C27 C21 C22 C23 -176.3(2) . . . . ?
Ru4 C21 C22 C23 58.4(2) . . . . ?
C26 C21 C22 Ru4 -54.18(19) . . . . ?
C27 C21 C22 Ru4 125.4(2) . . . . ?
C21 C22 C23 C24 -4.3(4) . . . . ?
Ru4 C22 C23 C24 53.3(2) . . . . ?
C21 C22 C23 Ru4 -57.6(2) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
Ru4 C23 C24 C25 51.18(19) . . . . ?
C22 C23 C24 C28 -178.3(2) . . . . ?
Ru4 C23 C24 C28 -127.3(2) . . . . ?
C22 C23 C24 Ru4 -50.9(2) . . . . ?
C23 C24 C25 C26 3.9(3) . . . . ?
C28 C24 C25 C26 -177.5(2) . . . . ?
Ru4 C24 C25 C26 56.1(2) . . . . ?
C23 C24 C25 Ru4 -52.2(2) . . . . ?
C28 C24 C25 Ru4 126.4(2) . . . . ?
C24 C25 C26 C21 -4.1(4) . . . . ?
Ru4 C25 C26 C21 53.1(2) . . . . ?
C24 C25 C26 Ru4 -57.2(2) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C27 C21 C26 C25 -179.5(2) . . . . ?
Ru4 C21 C26 C25 -53.2(2) . . . . ?
C22 C21 C26 Ru4 53.25(19) . . . . ?
C27 C21 C26 Ru4 -126.3(2) . . . . ?
C23 C24 C28 C30 10.7(4) . . . . ?
C25 C24 C28 C30 -167.8(2) . . . . ?
Ru4 C24 C28 C30 -82.3(3) . . . . ?
C23 C24 C28 C29 -113.5(3) . . . . ?
C25 C24 C28 C29 68.0(3) . . . . ?
Ru4 C24 C28 C29 153.6(2) . . . . ?
C36 C31 C32 C33 3.9(4) . . . . ?
C37 C31 C32 C33 -176.4(2) . . . . ?
Ru3 C31 C32 C33 54.9(2) . . . . ?
C36 C31 C32 Ru3 -50.9(2) . . . . ?
C37 C31 C32 Ru3 128.7(2) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
Ru3 C32 C33 C34 57.7(2) . . . . ?
C31 C32 C33 Ru3 -57.2(2) . . . . ?
C32 C33 C34 C35 -4.2(4) . . . . ?
Ru3 C33 C34 C35 52.5(2) . . . . ?
C32 C33 C34 C38 174.6(3) . . . . ?
Ru3 C33 C34 C38 -128.6(3) . . . . ?
C32 C33 C34 Ru3 -56.8(2) . . . . ?
C33 C34 C35 C36 3.5(4) . . . . ?
C38 C34 C35 C36 -175.4(3) . . . . ?
Ru3 C34 C35 C36 54.5(2) . . . . ?
C33 C34 C35 Ru3 -50.9(2) . . . . ?
C38 C34 C35 Ru3 130.2(3) . . . . ?
C32 C31 C36 C35 -4.7(4) . . . . ?
C37 C31 C36 C35 175.7(2) . . . . ?
Ru3 C31 C36 C35 -54.7(2) . . . . ?
C32 C31 C36 Ru3 50.0(2) . . . . ?
C37 C31 C36 Ru3 -129.6(2) . . . . ?
C34 C35 C36 C31 1.0(4) . . . . ?
Ru3 C35 C36 C31 55.8(2) . . . . ?
C34 C35 C36 Ru3 -54.9(2) . . . . ?
C35 C34 C38 C39 -127.8(5) . . . . ?
C33 C34 C38 C39 53.4(6) . . . . ?
Ru3 C34 C38 C39 -37.6(7) . . . . ?
C35 C34 C38 C40 104.7(5) . . . . ?
C33 C34 C38 C40 -74.1(5) . . . . ?
Ru3 C34 C38 C40 -165.1(3) . . . . ?

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#                                EMBEDDED FILES                                #
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#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGK25                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
