# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_h2oclbs
_database_code_depnum_ccdc_archive 'CCDC 2035266'
loop_
_audit_author_name
_audit_author_address
'Jacqueline M. Cole'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT051_h2oclbs             
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      11.99 %
RESPONSE: This structure was determined from synchrotron data whose x-ray wavelength was 0.41328 A. The model was corrected for dispersion (DISP command in Shelx). This is a common cause of discrepancy between Mu(calc) and  Mu(CIF).
;
# Added during the CSD deposition process: Friday 20 November 2020 01:10 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Cl4 N8 O18 Ru2 S6'
_chemical_formula_weight         1260.91

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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1495 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.1866 2.2043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.8340(5)
_cell_length_b                   11.7432(7)
_cell_length_c                   12.8374(7)
_cell_angle_alpha                77.3930(10)
_cell_angle_beta                 87.0520(10)
_cell_angle_gamma                82.229(2)
_cell_volume                     1141.64(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9378
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      20.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Photon Source'
_diffrn_radiation_monochromator  'Si crystal'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70570
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.042
_diffrn_reflns_theta_max         22.109
_diffrn_reflns_theta_full        14.357
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             12187
_reflns_number_gt                8830
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12187
_refine_ls_number_parameters     337
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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 -0.25422(2) 0.25682(2) 0.47655(2) 0.01715(4) Uani 1 1 d . . . . .
S1 S -0.12085(8) 0.22607(5) 0.33856(5) 0.02219(15) Uani 0.878(3) 1 d . . P A 1
O1 O 0.0611(3) 0.18155(17) 0.34049(17) 0.0296(4) Uani 0.878(3) 1 d . . P A 1
O2 O -0.1993(3) 0.24664(17) 0.23619(15) 0.0331(4) Uani 0.878(3) 1 d . . P A 1
S1A S -0.0138(8) 0.2156(5) 0.2762(5) 0.0410(16) Uani 0.122(3) 1 d . . P A 2
O1A O 0.133(3) 0.1902(17) 0.3455(16) 0.042(4) Uiso 0.122(3) 1 d . . P A 2
O2A O -0.185(4) 0.253(2) 0.308(2) 0.069(7) Uiso 0.122(3) 1 d . . P A 2
O3 O -0.38366(19) 0.28789(13) 0.61821(12) 0.0232(3) Uani 1 1 d D . . . .
H2W H -0.481(3) 0.262(2) 0.635(2) 0.028 Uiso 1 1 d D U . . .
H1W H -0.320(3) 0.298(2) 0.6754(19) 0.028 Uiso 1 1 d D U . . .
N1 N -0.3166(2) 0.44168(14) 0.42168(14) 0.0214(3) Uani 1 1 d . . . . .
H1N1 H -0.417346 0.456769 0.385975 0.041(8) Uiso 1 1 calc R . . . .
H2N1 H -0.230934 0.470259 0.377122 0.031(7) Uiso 1 1 calc R . . . .
H3N1 H -0.328271 0.477071 0.478494 0.021(6) Uiso 1 1 calc R . . . .
N2 N -0.0204(2) 0.28923(16) 0.53390(15) 0.0248(3) Uani 1 1 d . . . . .
H1N2 H 0.054154 0.221479 0.546580 0.069(12) Uiso 1 1 calc R . . . .
H2N2 H -0.041849 0.315445 0.595552 0.047(9) Uiso 1 1 calc R . . . .
H3N2 H 0.026927 0.344677 0.484196 0.043(9) Uiso 1 1 calc R . . . .
N3 N -0.2097(2) 0.07678(14) 0.55379(13) 0.0206(3) Uani 1 1 d . . . . .
H1N3 H -0.113135 0.063962 0.593356 0.048(9) Uiso 1 1 calc R . . . .
H2N3 H -0.195240 0.031635 0.503921 0.025(7) Uiso 1 1 calc R . . . .
H3N3 H -0.301553 0.057471 0.597232 0.019(6) Uiso 1 1 calc R . . . .
N4 N -0.4957(2) 0.22644(15) 0.42676(13) 0.0215(3) Uani 1 1 d . . . . .
H1N4 H -0.479534 0.165215 0.392906 0.042(9) Uiso 1 1 calc R . . . .
H2N4 H -0.544214 0.292178 0.381272 0.049(10) Uiso 1 1 calc R . . . .
H3N4 H -0.566673 0.208939 0.484805 0.032(7) Uiso 1 1 calc R . . . .
Cl1 Cl 0.78564(10) 1.02897(10) -0.17823(5) 0.0605(3) Uani 1 1 d . . . . .
S2 S 0.69105(6) 0.93664(4) 0.31761(4) 0.01933(8) Uani 1 1 d . . . . .
O4 O 0.53598(19) 1.01128(14) 0.34021(12) 0.0242(3) Uani 1 1 d . . . . .
O5 O 0.67263(19) 0.81088(13) 0.34967(12) 0.0250(3) Uani 1 1 d . . . . .
O6 O 0.84532(18) 0.96215(14) 0.36372(11) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.7227(2) 0.96576(18) 0.17752(15) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.6404(3) 1.0673(2) 0.11557(17) 0.0323(5) Uani 1 1 d . . . . .
H2A H 0.569778 1.122697 0.148222 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6613(3) 1.0884(3) 0.00462(19) 0.0387(6) Uani 1 1 d . . . . .
H3A H 0.605656 1.157939 -0.039217 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7648(3) 1.0056(3) -0.04000(18) 0.0358(5) Uani 1 1 d . . . . .
C5 C 0.8496(3) 0.9062(3) 0.0208(2) 0.0370(5) Uani 1 1 d . . . . .
H5B H 0.922180 0.852067 -0.012256 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8295(3) 0.8842(2) 0.13204(18) 0.0290(4) Uani 1 1 d . . . . .
H6B H 0.887368 0.815175 0.175481 0.035 Uiso 1 1 calc R U . . .
Cl2 Cl 0.36008(11) 0.37934(6) -0.15939(5) 0.04394(15) Uani 1 1 d . . . . .
S3 S 0.17700(6) 0.51663(4) 0.28155(4) 0.02070(9) Uani 1 1 d . . . . .
O7 O 0.0170(2) 0.47014(16) 0.31966(14) 0.0330(3) Uani 1 1 d . . . . .
O8 O 0.1610(2) 0.64528(13) 0.26144(13) 0.0275(3) Uani 1 1 d . . . . .
O9 O 0.3190(2) 0.46190(13) 0.35207(12) 0.0256(3) Uani 1 1 d . . . . .
C11 C 0.2286(3) 0.47878(18) 0.15665(16) 0.0239(3) Uani 1 1 d . . . . .
C12 C 0.2269(5) 0.5668(3) 0.0647(2) 0.0379(7) Uani 0.818(4) 1 d . . P B 1
H12A H 0.199962 0.647009 0.069075 0.045 Uiso 0.818(4) 1 calc R U P B 1
C12' C 0.1374(18) 0.5242(12) 0.0684(11) 0.033(3) Uiso 0.182(4) 1 d . . P B 2
H12B H 0.038591 0.579394 0.073734 0.039 Uiso 0.182(4) 1 calc R U P B 2
C13 C 0.2646(6) 0.5372(3) -0.0336(2) 0.0438(9) Uani 0.818(4) 1 d . . P B 1
C13' C 0.1780(18) 0.4955(13) -0.0318(11) 0.032(3) Uiso 0.182(4) 1 d . . P B 2
H13B H 0.111806 0.532174 -0.092796 0.039 Uiso 0.182(4) 1 calc R U P B 2
C14 C 0.3076(4) 0.4182(2) -0.03707(18) 0.0329(5) Uani 1 1 d . . . . .
C15 C 0.3037(4) 0.3308(2) 0.0547(2) 0.0282(5) Uani 0.818(4) 1 d . . P B 1
H15 H 0.328912 0.250405 0.050913 0.034 Uiso 0.818(4) 1 calc R U P B 1
C15' C 0.4301(16) 0.3668(11) 0.0456(10) 0.028(2) Uiso 0.182(4) 1 d . . P B 2
H15' H 0.532221 0.317047 0.034217 0.034 Uiso 0.182(4) 1 calc R U P B 2
C16 C 0.2627(4) 0.3614(2) 0.1522(2) 0.0252(5) Uani 0.818(4) 1 d . . P B 1
H16A H 0.258119 0.302069 0.215453 0.030 Uiso 0.818(4) 1 calc R U P B 1
C16' C 0.3850(16) 0.3970(11) 0.1453(10) 0.029(2) Uiso 0.182(4) 1 d . . P B 2
H16B H 0.455943 0.364317 0.205085 0.034 Uiso 0.182(4) 1 calc R U P B 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
Ru1 S1 2.0849(6) . ?
Ru1 O3 2.1139(15) . ?
Ru1 N2 2.1195(17) . ?
Ru1 N3 2.1204(16) . ?
Ru1 N4 2.1261(16) . ?
Ru1 N1 2.1280(16) . ?
Ru1 O2A 2.22(3) . ?
S1 O2 1.438(2) . ?
S1 O1 1.450(2) . ?
S1A O2A 1.42(3) . ?
S1A O1A 1.45(2) . ?
O3 H2W 0.86(2) . ?
O3 H1W 0.95(2) . ?
N1 H1N1 0.9100 . ?
N1 H2N1 0.9100 . ?
N1 H3N1 0.9100 . ?
N2 H1N2 0.9100 . ?
N2 H2N2 0.9100 . ?
N2 H3N2 0.9100 . ?
N3 H1N3 0.9100 . ?
N3 H2N3 0.9100 . ?
N3 H3N3 0.9100 . ?
N4 H1N4 0.9100 . ?
N4 H2N4 0.9100 . ?
N4 H3N4 0.9100 . ?
Cl1 C4 1.738(2) . ?
S2 O4 1.4543(15) . ?
S2 O6 1.4662(15) . ?
S2 O5 1.4689(15) . ?
S2 C1 1.767(2) . ?
C1 C2 1.379(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.396(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.364(4) . ?
C5 C6 1.399(3) . ?
C5 H5B 0.9500 . ?
C6 H6B 0.9500 . ?
Cl2 C14 1.743(2) . ?
S3 O7 1.4542(16) . ?
S3 O9 1.4582(15) . ?
S3 O8 1.4652(15) . ?
S3 C11 1.768(2) . ?
C11 C12' 1.340(14) . ?
C11 C16 1.381(3) . ?
C11 C12 1.388(3) . ?
C11 C16' 1.473(13) . ?
C12 C13 1.388(4) . ?
C12 H12A 0.9500 . ?
C12' C13' 1.410(19) . ?
C12' H12B 0.9500 . ?
C13 C14 1.403(4) . ?
C13' C14 1.277(14) . ?
C13' H13B 0.9500 . ?
C14 C15 1.385(3) . ?
C14 C15' 1.442(13) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C15' C16' 1.416(18) . ?
C15' H15' 0.9500 . ?
C16 H16A 0.9500 . ?
C16' H16B 0.9500 . ?

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
S1 Ru1 O3 178.60(5) . . ?
S1 Ru1 N2 88.65(5) . . ?
O3 Ru1 N2 89.99(6) . . ?
S1 Ru1 N3 92.38(5) . . ?
O3 Ru1 N3 87.37(6) . . ?
N2 Ru1 N3 91.17(7) . . ?
S1 Ru1 N4 94.50(5) . . ?
O3 Ru1 N4 86.87(6) . . ?
N2 Ru1 N4 176.85(7) . . ?
N3 Ru1 N4 88.80(6) . . ?
S1 Ru1 N1 96.39(5) . . ?
O3 Ru1 N1 83.85(6) . . ?
N2 Ru1 N1 88.35(7) . . ?
N3 Ru1 N1 171.21(6) . . ?
N4 Ru1 N1 91.20(6) . . ?
O3 Ru1 O2A 164.0(8) . . ?
N2 Ru1 O2A 102.0(7) . . ?
N3 Ru1 O2A 102.9(7) . . ?
N4 Ru1 O2A 81.1(7) . . ?
N1 Ru1 O2A 85.8(7) . . ?
O2 S1 O1 115.30(13) . . ?
O2 S1 Ru1 123.57(9) . . ?
O1 S1 Ru1 121.13(9) . . ?
O2A S1A O1A 124.6(15) . . ?
S1A O2A Ru1 121.2(18) . . ?
Ru1 O3 H2W 119.0(18) . . ?
Ru1 O3 H1W 119.9(17) . . ?
H2W O3 H1W 116(2) . . ?
Ru1 N1 H1N1 109.5 . . ?
Ru1 N1 H2N1 109.5 . . ?
H1N1 N1 H2N1 109.5 . . ?
Ru1 N1 H3N1 109.5 . . ?
H1N1 N1 H3N1 109.5 . . ?
H2N1 N1 H3N1 109.5 . . ?
Ru1 N2 H1N2 109.5 . . ?
Ru1 N2 H2N2 109.5 . . ?
H1N2 N2 H2N2 109.5 . . ?
Ru1 N2 H3N2 109.5 . . ?
H1N2 N2 H3N2 109.5 . . ?
H2N2 N2 H3N2 109.5 . . ?
Ru1 N3 H1N3 109.5 . . ?
Ru1 N3 H2N3 109.5 . . ?
H1N3 N3 H2N3 109.5 . . ?
Ru1 N3 H3N3 109.5 . . ?
H1N3 N3 H3N3 109.5 . . ?
H2N3 N3 H3N3 109.5 . . ?
Ru1 N4 H1N4 109.5 . . ?
Ru1 N4 H2N4 109.5 . . ?
H1N4 N4 H2N4 109.5 . . ?
Ru1 N4 H3N4 109.5 . . ?
H1N4 N4 H3N4 109.5 . . ?
H2N4 N4 H3N4 109.5 . . ?
O4 S2 O6 112.81(9) . . ?
O4 S2 O5 112.48(9) . . ?
O6 S2 O5 110.75(9) . . ?
O4 S2 C1 107.12(9) . . ?
O6 S2 C1 107.39(9) . . ?
O5 S2 C1 105.84(9) . . ?
C2 C1 C6 121.4(2) . . ?
C2 C1 S2 119.79(17) . . ?
C6 C1 S2 118.80(17) . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C3 122.2(2) . . ?
C5 C4 Cl1 119.1(2) . . ?
C3 C4 Cl1 118.7(2) . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5B 120.1 . . ?
C6 C5 H5B 120.1 . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 H6B 120.8 . . ?
C5 C6 H6B 120.8 . . ?
O7 S3 O9 111.61(10) . . ?
O7 S3 O8 113.09(10) . . ?
O9 S3 O8 111.75(9) . . ?
O7 S3 C11 106.86(10) . . ?
O9 S3 C11 107.00(10) . . ?
O8 S3 C11 106.06(10) . . ?
C16 C11 C12 121.3(2) . . ?
C12' C11 C16' 116.7(8) . . ?
C12' C11 S3 123.9(6) . . ?
C16 C11 S3 119.03(16) . . ?
C12 C11 S3 119.63(18) . . ?
C16' C11 S3 119.3(5) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C11 C12' C13' 124.4(12) . . ?
C11 C12' H12B 117.8 . . ?
C13' C12' H12B 117.8 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13' C12' 117.2(12) . . ?
C14 C13' H13B 121.4 . . ?
C12' C13' H13B 121.4 . . ?
C15 C14 C13 121.0(2) . . ?
C13' C14 C15' 126.6(8) . . ?
C13' C14 Cl2 118.4(7) . . ?
C15 C14 Cl2 119.52(19) . . ?
C13 C14 Cl2 119.47(19) . . ?
C15' C14 Cl2 114.6(5) . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16' C15' C14 114.3(10) . . ?
C16' C15' H15' 122.9 . . ?
C14 C15' H15' 122.9 . . ?
C11 C16 C15 119.5(2) . . ?
C11 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C15' C16' C11 120.3(10) . . ?
C15' C16' H16B 119.9 . . ?
C11 C16' H16B 119.9 . . ?

_refine_diff_density_max         1.534
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_h2oclbslight
_database_code_depnum_ccdc_archive 'CCDC 2035267'
loop_
_audit_author_name
_audit_author_address
'Jacqueline M. Cole'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_h2oclbslight        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.916 Why?
RESPONSE: These data were acquired at a synchrotron where  time and degrees of freedom were restricted.
;
_vrf_PLAT051_h2oclbslight        
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      12.06 %
RESPONSE: This structure was determined from synchrotron data whose x-ray wavelength was 0.41328 A. The model was corrected for dispersion (DISP command in Shelx). This is a common cause of discrepancy between Mu(calc) and  Mu(CIF).
;
_vrf_PLAT315_h2oclbslight        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C14 Check
RESPONSE: C14 is a carbon atom that neighbours disordered atoms (C13 and C15) in an arene ring that rotates in  response to the light contamination. The disorder affords  bond lengths that are not resolved well; so connectivity  to C14 is poorly resolved. C14 is fully connected to C13 and C15 but this test fails owing to poor resolution of  the bond lengths that it uses in the calculation of the  test.
;
# Added during the CSD deposition process: Friday 20 November 2020 01:16 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H44 Cl4 N8 O18 Ru2 S6'
_chemical_formula_weight         1268.97

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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1495 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.1866 2.2043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.8469(8)
_cell_length_b                   11.8085(13)
_cell_length_c                   12.8063(13)
_cell_angle_alpha                77.427(2)
_cell_angle_beta                 87.258(2)
_cell_angle_gamma                82.259(2)
_cell_volume                     1147.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      15.61

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Photon Source'
_diffrn_radiation_monochromator  'Si crystal'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110681
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         19.554
_diffrn_reflns_theta_full        14.357
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             9351
_reflns_number_gt                5746
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9351
_refine_ls_number_parameters     347
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.876
_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 0.25640(2) 0.74226(2) 0.52427(2) 0.03193(6) Uani 1 1 d . . . . .
S1 S 0.12282(16) 0.77356(9) 0.66159(8) 0.0405(3) Uani 0.741(3) 1 d . . P A 1
O1 O -0.0606(6) 0.8192(4) 0.6602(4) 0.0487(10) Uani 0.741(3) 1 d . . P A 1
O2 O 0.1981(5) 0.7528(3) 0.7639(3) 0.0568(9) Uani 0.741(3) 1 d . . P A 1
S1A S 0.0176(5) 0.7886(4) 0.7239(3) 0.0614(13) Uani 0.259(3) 1 d . . P A 2
O1A O -0.1312(18) 0.8163(17) 0.6511(16) 0.070(5) Uani 0.259(3) 1 d . . P A 2
O2A O 0.1987(16) 0.7394(14) 0.6876(15) 0.106(6) Uani 0.259(3) 1 d . . P A 2
O3 O 0.3822(3) 0.71330(17) 0.38271(17) 0.0395(4) Uani 1 1 d D . . . .
H2W H 0.485(3) 0.742(3) 0.361(3) 0.047 Uiso 1 1 d D U . . .
H1W H 0.322(4) 0.691(3) 0.332(2) 0.047 Uiso 1 1 d D U . . .
N1 N 0.3171(3) 0.55815(19) 0.5790(2) 0.0391(5) Uani 1 1 d . . . . .
H1N1 H 0.420837 0.542367 0.611537 0.040(8) Uiso 1 1 calc R . . . .
H2N1 H 0.321899 0.522683 0.522415 0.044(9) Uiso 1 1 calc R . . . .
H3N1 H 0.234558 0.530726 0.626577 0.041(8) Uiso 1 1 calc R . . . .
N2 N 0.0223(3) 0.7098(2) 0.4683(2) 0.0432(6) Uani 1 1 d . . . . .
H1N2 H -0.053922 0.776332 0.458722 0.079(14) Uiso 1 1 calc R . . . .
H2N2 H -0.021640 0.652361 0.517135 0.059(11) Uiso 1 1 calc R . . . .
H3N2 H 0.041705 0.686820 0.404952 0.052(10) Uiso 1 1 calc R . . . .
N3 N 0.2107(3) 0.92160(18) 0.44855(19) 0.0348(5) Uani 1 1 d . . . . .
H1N3 H 0.115906 0.934153 0.407280 0.041(8) Uiso 1 1 calc R . . . .
H2N3 H 0.303377 0.942025 0.406717 0.056(10) Uiso 1 1 calc R . . . .
H3N3 H 0.193089 0.965656 0.499134 0.054(10) Uiso 1 1 calc R . . . .
N4 N 0.4967(3) 0.7728(2) 0.57432(19) 0.0378(5) Uani 1 1 d . . . . .
H1N4 H 0.481083 0.835977 0.605290 0.049(9) Uiso 1 1 calc R . . . .
H2N4 H 0.569141 0.786757 0.516636 0.051(10) Uiso 1 1 calc R . . . .
H3N4 H 0.542959 0.708832 0.622506 0.074(13) Uiso 1 1 calc R . . . .
Cl1 Cl 0.78586(14) 1.02942(15) -0.17765(8) 0.0918(4) Uani 1 1 d . . . . .
S2 S 0.69169(8) 0.93481(6) 0.31880(5) 0.03491(13) Uani 1 1 d . . . . .
O4 O 0.5392(2) 1.00959(18) 0.34212(17) 0.0417(4) Uani 1 1 d . . . . .
O5 O 0.6715(3) 0.80991(18) 0.34995(17) 0.0446(5) Uani 1 1 d . . . . .
O6 O 0.8463(2) 0.95877(19) 0.36462(16) 0.0422(4) Uani 1 1 d . . . . .
C1 C 0.7226(3) 0.9639(3) 0.1775(2) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.6419(4) 1.0658(3) 0.1167(3) 0.0532(8) Uani 1 1 d . . . . .
H2A H 0.572700 1.121072 0.149742 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6633(5) 1.0865(4) 0.0063(3) 0.0612(10) Uani 1 1 d . . . . .
H3A H 0.608394 1.156265 -0.037150 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7640(4) 1.0058(4) -0.0396(3) 0.0572(9) Uani 1 1 d . . . . .
C5 C 0.8482(4) 0.9063(3) 0.0209(3) 0.0565(9) Uani 1 1 d . . . . .
H5B H 0.920007 0.852362 -0.012421 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8280(4) 0.8843(3) 0.1321(3) 0.0468(7) Uani 1 1 d . . . . .
H6B H 0.886016 0.815666 0.175585 0.056 Uiso 1 1 calc R U . . .
Cl2 Cl 0.36039(15) 0.37814(9) -0.15916(8) 0.0693(3) Uani 1 1 d . . . . .
S3 S 0.17692(8) 0.51771(6) 0.28164(6) 0.03823(15) Uani 1 1 d . . . . .
O7 O 0.0170(3) 0.4722(2) 0.3185(2) 0.0584(6) Uani 1 1 d . . . . .
O8 O 0.1626(3) 0.64497(18) 0.26056(19) 0.0486(5) Uani 1 1 d . . . . .
O9 O 0.3171(3) 0.46308(17) 0.35296(17) 0.0440(5) Uani 1 1 d . . . . .
C11 C 0.2288(4) 0.4792(2) 0.1574(2) 0.0410(6) Uani 1 1 d . . . . .
C12 C 0.2261(8) 0.5664(4) 0.0637(4) 0.0619(14) Uani 0.775(5) 1 d . . P B 1
H12 H 0.198865 0.646403 0.066999 0.074 Uiso 0.775(5) 1 calc R U P B 1
C12' C 0.139(2) 0.5196(15) 0.0631(14) 0.056(4) Uiso 0.225(5) 1 d . . P B 2
H12' H 0.051118 0.569352 0.058149 0.068 Uiso 0.225(5) 1 calc R U P B 2
C13 C 0.2626(9) 0.5358(4) -0.0321(4) 0.0748(18) Uani 0.775(5) 1 d . . P B 1
H13 H 0.252985 0.596197 -0.081357 0.090 Uiso 0.775(5) 1 calc R U P B 1
C13' C 0.173(2) 0.4908(15) -0.0289(15) 0.056(4) Uiso 0.225(5) 1 d . . P B 2
H13' H 0.124168 0.511393 -0.088120 0.067 Uiso 0.225(5) 1 calc R U P B 2
C14 C 0.3075(5) 0.4172(3) -0.0367(3) 0.0556(8) Uani 1 1 d . . . B 2
C15 C 0.3038(5) 0.3325(3) 0.0555(3) 0.0462(10) Uani 0.775(5) 1 d . . P B 1
H15 H 0.323506 0.259317 0.065101 0.055 Uiso 0.775(5) 1 calc R U P B 1
C15' C 0.4288(19) 0.3677(12) 0.0462(12) 0.048(3) Uiso 0.225(5) 1 d . . P B 2
H15' H 0.522184 0.322987 0.051148 0.058 Uiso 0.225(5) 1 calc R U P B 2
C16 C 0.2633(5) 0.3638(3) 0.1523(3) 0.0443(9) Uani 0.775(5) 1 d . . P B 1
H16 H 0.254744 0.321843 0.213933 0.053 Uiso 0.775(5) 1 calc R U P B 1
C16' C 0.3868(19) 0.3994(13) 0.1456(13) 0.050(3) Uiso 0.225(5) 1 d . . P B 2
H16' H 0.463283 0.366898 0.189935 0.060 Uiso 0.225(5) 1 calc R U P B 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
Ru1 S1 2.0809(11) . ?
Ru1 O3 2.094(2) . ?
Ru1 O2A 2.113(19) . ?
Ru1 N2 2.114(2) . ?
Ru1 N3 2.119(2) . ?
Ru1 N4 2.120(2) . ?
Ru1 N1 2.129(2) . ?
S1 O2 1.422(4) . ?
S1 O1 1.467(5) . ?
S1A O1A 1.486(13) . ?
S1A O2A 1.551(14) . ?
O3 H2W 0.93(2) . ?
O3 H1W 0.92(2) . ?
N1 H1N1 0.9100 . ?
N1 H2N1 0.9100 . ?
N1 H3N1 0.9100 . ?
N2 H1N2 0.9100 . ?
N2 H2N2 0.9100 . ?
N2 H3N2 0.9100 . ?
N3 H1N3 0.9100 . ?
N3 H2N3 0.9100 . ?
N3 H3N3 0.9100 . ?
N4 H1N4 0.9100 . ?
N4 H2N4 0.9100 . ?
N4 H3N4 0.9100 . ?
Cl1 C4 1.733(3) . ?
S2 O4 1.448(2) . ?
S2 O6 1.459(2) . ?
S2 O5 1.470(2) . ?
S2 C1 1.778(3) . ?
C1 C6 1.374(4) . ?
C1 C2 1.374(4) . ?
C2 C3 1.387(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.365(5) . ?
C5 C6 1.397(5) . ?
C5 H5B 0.9500 . ?
C6 H6B 0.9500 . ?
Cl2 C14 1.745(4) . ?
S3 O7 1.449(2) . ?
S3 O9 1.452(2) . ?
S3 O8 1.458(2) . ?
S3 C11 1.763(3) . ?
C11 C16 1.368(5) . ?
C11 C12' 1.385(18) . ?
C11 C12 1.400(5) . ?
C11 C16' 1.476(15) . ?
C12 C13 1.360(7) . ?
C12 H12 0.9500 . ?
C12' C13' 1.30(2) . ?
C12' H12' 0.8400 . ?
C13 H13 0.8400 . ?
C13' C14 1.287(16) . ?
C13' H13' 0.8400 . ?
C14 C15' 1.432(15) . ?
C15 C16 1.381(6) . ?
C15 H15 0.8400 . ?
C15' C16' 1.41(2) . ?
C15' H15' 0.8400 . ?
C16 H16 0.8400 . ?
C16' H16' 0.8400 . ?

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
S1 Ru1 O3 177.79(7) . . ?
O3 Ru1 O2A 162.3(3) . . ?
S1 Ru1 N2 87.87(8) . . ?
O3 Ru1 N2 90.24(10) . . ?
O2A Ru1 N2 102.4(4) . . ?
S1 Ru1 N3 91.46(7) . . ?
O3 Ru1 N3 87.42(8) . . ?
O2A Ru1 N3 104.3(4) . . ?
N2 Ru1 N3 91.46(9) . . ?
S1 Ru1 N4 94.64(8) . . ?
O3 Ru1 N4 87.25(9) . . ?
O2A Ru1 N4 80.0(4) . . ?
N2 Ru1 N4 177.48(10) . . ?
N3 Ru1 N4 88.63(9) . . ?
S1 Ru1 N1 96.60(7) . . ?
O3 Ru1 N1 84.48(9) . . ?
O2A Ru1 N1 83.7(4) . . ?
N2 Ru1 N1 87.82(9) . . ?
N3 Ru1 N1 171.87(10) . . ?
N4 Ru1 N1 91.73(9) . . ?
O2 S1 O1 114.1(3) . . ?
O2 S1 Ru1 123.99(16) . . ?
O1 S1 Ru1 121.9(2) . . ?
O1A S1A O2A 121.8(11) . . ?
S1A O2A Ru1 120.8(8) . . ?
Ru1 O3 H2W 121(2) . . ?
Ru1 O3 H1W 120(2) . . ?
H2W O3 H1W 117(3) . . ?
Ru1 N1 H1N1 109.5 . . ?
Ru1 N1 H2N1 109.5 . . ?
H1N1 N1 H2N1 109.5 . . ?
Ru1 N1 H3N1 109.5 . . ?
H1N1 N1 H3N1 109.5 . . ?
H2N1 N1 H3N1 109.5 . . ?
Ru1 N2 H1N2 109.5 . . ?
Ru1 N2 H2N2 109.5 . . ?
H1N2 N2 H2N2 109.5 . . ?
Ru1 N2 H3N2 109.5 . . ?
H1N2 N2 H3N2 109.5 . . ?
H2N2 N2 H3N2 109.5 . . ?
Ru1 N3 H1N3 109.5 . . ?
Ru1 N3 H2N3 109.5 . . ?
H1N3 N3 H2N3 109.5 . . ?
Ru1 N3 H3N3 109.5 . . ?
H1N3 N3 H3N3 109.5 . . ?
H2N3 N3 H3N3 109.5 . . ?
Ru1 N4 H1N4 109.5 . . ?
Ru1 N4 H2N4 109.5 . . ?
H1N4 N4 H2N4 109.5 . . ?
Ru1 N4 H3N4 109.5 . . ?
H1N4 N4 H3N4 109.5 . . ?
H2N4 N4 H3N4 109.5 . . ?
O4 S2 O6 112.63(13) . . ?
O4 S2 O5 112.62(12) . . ?
O6 S2 O5 110.98(12) . . ?
O4 S2 C1 107.45(13) . . ?
O6 S2 C1 107.29(12) . . ?
O5 S2 C1 105.39(13) . . ?
C6 C1 C2 121.8(3) . . ?
C6 C1 S2 119.0(2) . . ?
C2 C1 S2 119.2(2) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 Cl1 118.7(3) . . ?
C3 C4 Cl1 119.7(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5B 120.3 . . ?
C6 C5 H5B 120.3 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 H6B 120.6 . . ?
C5 C6 H6B 120.6 . . ?
O7 S3 O9 111.64(14) . . ?
O7 S3 O8 113.46(14) . . ?
O9 S3 O8 111.89(13) . . ?
O7 S3 C11 106.48(15) . . ?
O9 S3 C11 107.00(13) . . ?
O8 S3 C11 105.83(14) . . ?
C16 C11 C12 120.2(4) . . ?
C12' C11 C16' 113.2(10) . . ?
C16 C11 S3 119.8(2) . . ?
C12' C11 S3 127.1(7) . . ?
C12 C11 S3 119.9(3) . . ?
C16' C11 S3 119.7(7) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C13' C12' C11 128.1(15) . . ?
C13' C12' H12' 109.5 . . ?
C11 C12' H12' 122.4 . . ?
C12 C13 H13 109.5 . . ?
C14 C13' C12' 118.0(16) . . ?
C14 C13' H13' 109.5 . . ?
C12' C13' H13' 132.6 . . ?
C13' C14 C15' 125.5(11) . . ?
C13' C14 Cl2 119.5(9) . . ?
C15' C14 Cl2 114.9(7) . . ?
C16 C15 H15 109.5 . . ?
C16' C15' C14 115.1(12) . . ?
C16' C15' H15' 109.5 . . ?
C14 C15' H15' 135.4 . . ?
C11 C16 C15 120.3(3) . . ?
C11 C16 H16 109.5 . . ?
C15 C16 H16 130.2 . . ?
C15' C16' C11 120.0(13) . . ?
C15' C16' H16' 109.5 . . ?
C11 C16' H16' 130.5 . . ?

_refine_diff_density_max         1.047
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.098

