#------------------------------------------------------------------------------
#$Date: 2021-07-02 13:01:27 +0300 (Fri, 02 Jul 2021) $
#$Revision: 266910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563900.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563900
loop_
_publ_author_name
'Joseph, Benson'
'Saha, Koushik'
'Prakash, Rini'
'Nandi, Chandan'
'Roisnel, Thierry'
'Ghosh, Sundargopal'
_publ_section_title
;
 Chalcogenolato-bridged dinuclear half sandwich complexes of ruthenium and
 iridium
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              106
_journal_page_last               110
_journal_paper_doi               10.1016/j.ica.2018.08.005
_journal_volume                  483
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H40 Ru2 S4'
_chemical_formula_sum            'C32 H40 Ru2 S4'
_chemical_formula_weight         755.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.986(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4372(9)
_cell_length_b                   21.706(3)
_cell_length_c                   19.622(2)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.48
_cell_measurement_wavelength     0.71073
_cell_volume                     3515.2(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34451
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.009
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+8.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                7202
_reflns_number_total             8032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Compound_2.cif
_cod_data_source_block           M16_SGG16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        3515.1(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563900
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'
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 0.6054(3) 0.42078(13) 0.55784(16) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.5226(4) 0.45469(13) 0.60080(15) 0.0174(6) Uani 1 1 d . . . . .
C3 C 0.3509(3) 0.45339(12) 0.56981(15) 0.0151(5) Uani 1 1 d . . . . .
C4 C 0.3309(4) 0.41974(13) 0.50554(15) 0.0163(6) Uani 1 1 d . . . . .
C5 C 0.4877(4) 0.39759(13) 0.49890(15) 0.0165(6) Uani 1 1 d . . . . .
C6 C 0.7849(4) 0.41046(16) 0.56880(19) 0.0282(7) Uani 1 1 d . . . . .
H6A H 0.8314 0.4397 0.5403 0.042 Uiso 1 1 calc R U . . .
H6B H 0.8057 0.3683 0.5551 0.042 Uiso 1 1 calc R U . . .
H6C H 0.8346 0.4167 0.6181 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5982(4) 0.48721(15) 0.66704(17) 0.0277(7) Uani 1 1 d . . . . .
H7A H 0.6951 0.4647 0.6903 0.041 Uiso 1 1 calc R U . . .
H7B H 0.5204 0.4890 0.6978 0.041 Uiso 1 1 calc R U . . .
H7C H 0.6284 0.5291 0.6563 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2218(4) 0.48640(15) 0.59718(18) 0.0258(7) Uani 1 1 d . . . . .
H8A H 0.2247 0.5303 0.5860 0.039 Uiso 1 1 calc R U . . .
H8B H 0.2405 0.4812 0.6478 0.039 Uiso 1 1 calc R U . . .
H8C H 0.1157 0.4694 0.5756 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1757(4) 0.41142(14) 0.45313(16) 0.0219(6) Uani 1 1 d . . . . .
H9A H 0.1580 0.4470 0.4217 0.033 Uiso 1 1 calc R U . . .
H9B H 0.0854 0.4079 0.4773 0.033 Uiso 1 1 calc R U . . .
H9C H 0.1820 0.3739 0.4261 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5268(4) 0.36188(15) 0.43940(17) 0.0257(7) Uani 1 1 d . . . . .
H10A H 0.4282 0.3422 0.4133 0.038 Uiso 1 1 calc R U . . .
H10B H 0.6076 0.3302 0.4573 0.038 Uiso 1 1 calc R U . . .
H10C H 0.5703 0.3898 0.4086 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5845(4) 0.14043(14) 0.73703(17) 0.0249(7) Uani 1 1 d . . . . .
C12 C 0.4405(4) 0.14660(14) 0.76412(17) 0.0237(7) Uani 1 1 d . . . . .
C13 C 0.4623(4) 0.19679(15) 0.81277(16) 0.0225(6) Uani 1 1 d . . . . .
C14 C 0.6254(4) 0.22002(15) 0.81805(16) 0.0243(7) Uani 1 1 d . . . . .
C15 C 0.6999(4) 0.18508(15) 0.77232(16) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.6196(5) 0.09262(17) 0.6874(2) 0.0379(9) Uani 1 1 d . . . . .
H16A H 0.6908 0.1101 0.6587 0.057 Uiso 1 1 calc R U . . .
H16B H 0.5179 0.0791 0.6572 0.057 Uiso 1 1 calc R U . . .
H16C H 0.6732 0.0573 0.7136 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2939(5) 0.10535(17) 0.7468(2) 0.0357(8) Uani 1 1 d . . . . .
H17A H 0.3140 0.0675 0.7746 0.054 Uiso 1 1 calc R U . . .
H17B H 0.2727 0.0949 0.6972 0.054 Uiso 1 1 calc R U . . .
H17C H 0.1998 0.1268 0.7575 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3481(5) 0.21738(19) 0.85734(19) 0.0364(9) Uani 1 1 d . . . . .
H18A H 0.2376 0.2049 0.8357 0.055 Uiso 1 1 calc R U . . .
H18B H 0.3529 0.2623 0.8620 0.055 Uiso 1 1 calc R U . . .
H18C H 0.3793 0.1984 0.9035 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6989(5) 0.27060(19) 0.86571(19) 0.0381(9) Uani 1 1 d . . . . .
H19A H 0.8026 0.2827 0.8547 0.057 Uiso 1 1 calc R U . . .
H19B H 0.7169 0.2562 0.9141 0.057 Uiso 1 1 calc R U . . .
H19C H 0.6255 0.3061 0.8597 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8699(4) 0.1911(2) 0.7608(2) 0.0355(9) Uani 1 1 d . . . . .
H20A H 0.9324 0.1544 0.7789 0.053 Uiso 1 1 calc R U . . .
H20B H 0.9210 0.2277 0.7852 0.053 Uiso 1 1 calc R U . . .
H20C H 0.8673 0.1951 0.7109 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6597(4) 0.22763(13) 0.56350(15) 0.0169(6) Uani 1 1 d . . . . .
C22 C 0.8197(4) 0.22111(18) 0.55785(19) 0.0313(8) Uani 1 1 d . . . . .
H22 H 0.9025 0.2429 0.5887 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8598(5) 0.1828(2) 0.5071(2) 0.0431(10) Uani 1 1 d . . . . .
H23 H 0.9700 0.1780 0.5041 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7411(5) 0.15183(17) 0.46137(19) 0.0329(8) Uani 1 1 d . . . . .
H24 H 0.7685 0.1262 0.4263 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5824(5) 0.15840(18) 0.4670(2) 0.0349(8) Uani 1 1 d . . . . .
H25 H 0.4999 0.1371 0.4354 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5405(4) 0.19567(17) 0.51780(19) 0.0317(8) Uani 1 1 d . . . . .
H26 H 0.4303 0.1993 0.5213 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2680(4) 0.36717(14) 0.74465(15) 0.0207(6) Uani 1 1 d . . . . .
C32 C 0.1213(4) 0.33579(17) 0.73116(18) 0.0297(7) Uani 1 1 d . . . . .
H32 H 0.1124 0.2976 0.7069 0.036 Uiso 1 1 calc R U . . .
C33 C -0.0131(5) 0.36004(19) 0.75307(19) 0.0360(9) Uani 1 1 d . . . . .
H33 H -0.1136 0.3387 0.7426 0.043 Uiso 1 1 calc R U . . .
C34 C -0.0014(5) 0.41462(18) 0.7898(2) 0.0386(9) Uani 1 1 d . . . . .
H34 H -0.0928 0.4309 0.8048 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1464(6) 0.44545(17) 0.8044(2) 0.0427(10) Uani 1 1 d . . . . .
H35 H 0.1558 0.4828 0.8302 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2800(5) 0.42254(16) 0.7819(2) 0.0334(8) Uani 1 1 d . . . . .
H36 H 0.3796 0.4444 0.7917 0.040 Uiso 1 1 calc R U . . .
S1 S 0.22004(8) 0.29193(3) 0.56324(4) 0.01615(14) Uani 1 1 d . . . . .
S2 S 0.25185(9) 0.21931(3) 0.62888(4) 0.01771(15) Uani 1 1 d . . . . .
S3 S 0.62229(8) 0.27843(3) 0.63037(4) 0.01426(14) Uani 1 1 d . . . . .
S4 S 0.44579(9) 0.34138(3) 0.71610(4) 0.01665(14) Uani 1 1 d . . . . .
Ru1 Ru 0.42417(3) 0.35738(2) 0.59164(2) 0.01192(6) Uani 1 1 d . . . . .
Ru2 Ru 0.47601(3) 0.23096(2) 0.70912(2) 0.01432(6) Uani 1 1 d . . . . .
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'
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
C2 C1 C5 108.5(3) . .
C2 C1 C6 127.1(3) . .
C5 C1 C6 124.5(3) . .
C2 C1 Ru1 72.09(16) . .
C5 C1 Ru1 68.23(15) . .
C6 C1 Ru1 126.3(2) . .
C1 C2 C3 108.4(3) . .
C1 C2 C7 126.1(3) . .
C3 C2 C7 125.5(3) . .
C1 C2 Ru1 71.58(16) . .
C3 C2 Ru1 68.31(15) . .
C7 C2 Ru1 126.2(2) . .
C4 C3 C2 107.6(2) . .
C4 C3 C8 126.7(3) . .
C2 C3 C8 125.4(3) . .
C4 C3 Ru1 70.42(15) . .
C2 C3 Ru1 73.73(15) . .
C8 C3 Ru1 125.7(2) . .
C3 C4 C5 107.9(2) . .
C3 C4 C9 126.2(3) . .
C5 C4 C9 125.9(3) . .
C3 C4 Ru1 71.20(15) . .
C5 C4 Ru1 70.86(15) . .
C9 C4 Ru1 125.5(2) . .
C4 C5 C1 107.6(2) . .
C4 C5 C10 126.9(3) . .
C1 C5 C10 125.3(3) . .
C4 C5 Ru1 70.64(16) . .
C1 C5 Ru1 73.72(16) . .
C10 C5 Ru1 125.2(2) . .
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 107.4(3) . .
C12 C11 C16 127.3(3) . .
C15 C11 C16 125.0(3) . .
C12 C11 Ru2 70.45(17) . .
C15 C11 Ru2 73.91(17) . .
C16 C11 Ru2 126.1(2) . .
C11 C12 C13 108.5(3) . .
C11 C12 C17 125.5(3) . .
C13 C12 C17 125.9(3) . .
C11 C12 Ru2 71.31(17) . .
C13 C12 Ru2 71.31(17) . .
C17 C12 Ru2 125.4(2) . .
C12 C13 C14 107.5(3) . .
C12 C13 C18 127.3(3) . .
C14 C13 C18 124.8(3) . .
C12 C13 Ru2 70.34(17) . .
C14 C13 Ru2 73.50(17) . .
C18 C13 Ru2 127.3(2) . .
C15 C14 C13 107.9(3) . .
C15 C14 C19 127.5(3) . .
C13 C14 C19 124.5(3) . .
C15 C14 Ru2 71.99(17) . .
C13 C14 Ru2 68.51(17) . .
C19 C14 Ru2 126.5(2) . .
C14 C15 C11 108.6(3) . .
C14 C15 C20 127.7(3) . .
C11 C15 C20 123.7(3) . .
C14 C15 Ru2 71.45(17) . .
C11 C15 Ru2 68.28(16) . .
C20 C15 Ru2 126.4(2) . .
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 . .
C22 C21 C26 119.0(3) . .
C22 C21 S3 116.4(2) . .
C26 C21 S3 124.6(2) . .
C21 C22 C23 120.3(3) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 120.5(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 119.2(3) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C24 C25 C26 121.1(3) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C21 119.9(3) . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C32 C31 C36 119.1(3) . .
C32 C31 S4 123.8(2) . .
C36 C31 S4 117.1(3) . .
C31 C32 C33 120.3(3) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 120.6(4) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 119.0(4) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C36 C35 C34 121.0(4) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C35 C36 C31 120.0(4) . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
S2 S1 Ru1 110.32(4) . .
S1 S2 Ru2 110.25(4) . .
C21 S3 Ru2 113.54(10) . .
C21 S3 Ru1 115.08(9) . .
Ru2 S3 Ru1 95.32(3) . .
C31 S4 Ru2 115.55(10) . .
C31 S4 Ru1 112.01(10) . .
Ru2 S4 Ru1 94.09(3) . .
C4 Ru1 C5 38.50(11) . .
C4 Ru1 C3 38.38(10) . .
C5 Ru1 C3 64.20(11) . .
C4 Ru1 S1 93.82(8) . .
C5 Ru1 S1 111.09(8) . .
C3 Ru1 S1 112.84(8) . .
C4 Ru1 C1 63.32(11) . .
C5 Ru1 C1 38.05(11) . .
C3 Ru1 C1 62.82(11) . .
S1 Ru1 C1 148.97(8) . .
C4 Ru1 C2 63.22(11) . .
C5 Ru1 C2 62.83(11) . .
C3 Ru1 C2 37.96(11) . .
S1 Ru1 C2 150.78(8) . .
C1 Ru1 C2 36.32(11) . .
C4 Ru1 S3 143.39(8) . .
C5 Ru1 S3 105.87(8) . .
C3 Ru1 S3 152.79(8) . .
S1 Ru1 S3 94.34(3) . .
C1 Ru1 S3 93.36(8) . .
C2 Ru1 S3 114.88(8) . .
C4 Ru1 S4 143.64(8) . .
C5 Ru1 S4 155.85(8) . .
C3 Ru1 S4 106.92(8) . .
S1 Ru1 S4 93.06(3) . .
C1 Ru1 S4 117.86(8) . .
C2 Ru1 S4 95.95(8) . .
S3 Ru1 S4 71.29(2) . .
C12 Ru2 C11 38.24(12) . .
C12 Ru2 C13 38.36(13) . .
C11 Ru2 C13 64.14(12) . .
C12 Ru2 S2 94.09(9) . .
C11 Ru2 S2 109.10(10) . .
C13 Ru2 S2 114.85(9) . .
C12 Ru2 C14 63.22(12) . .
C11 Ru2 C14 63.03(13) . .
C13 Ru2 C14 37.99(12) . .
S2 Ru2 C14 152.82(9) . .
C12 Ru2 C15 62.85(12) . .
C11 Ru2 C15 37.81(13) . .
C13 Ru2 C15 62.71(11) . .
S2 Ru2 C15 146.44(9) . .
C14 Ru2 C15 36.56(12) . .
C12 Ru2 S3 145.27(9) . .
C11 Ru2 S3 107.58(9) . .
C13 Ru2 S3 151.20(9) . .
S2 Ru2 S3 93.95(3) . .
C14 Ru2 S3 113.21(9) . .
C15 Ru2 S3 93.40(8) . .
C12 Ru2 S4 141.14(9) . .
C11 Ru2 S4 156.86(10) . .
C13 Ru2 S4 104.87(9) . .
S2 Ru2 S4 93.96(3) . .
C14 Ru2 S4 95.47(9) . .
C15 Ru2 S4 119.40(9) . .
S3 Ru2 S4 71.66(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.409(4) .
C1 C5 1.449(4) .
C1 C6 1.502(4) .
C1 Ru1 2.257(3) .
C2 C3 1.450(4) .
C2 C7 1.500(4) .
C2 Ru1 2.263(3) .
C3 C4 1.437(4) .
C3 C8 1.494(4) .
C3 Ru1 2.191(3) .
C4 C5 1.439(4) .
C4 C9 1.499(4) .
C4 Ru1 2.180(3) .
C5 C10 1.494(4) .
C5 Ru1 2.183(3) .
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 1.430(5) .
C11 C15 1.445(5) .
C11 C16 1.495(5) .
C11 Ru2 2.189(3) .
C12 C13 1.435(5) .
C12 C17 1.507(5) .
C12 Ru2 2.178(3) .
C13 C14 1.449(5) .
C13 C18 1.497(5) .
C13 Ru2 2.190(3) .
C14 C15 1.418(5) .
C14 C19 1.491(5) .
C14 Ru2 2.257(3) .
C15 C20 1.503(4) .
C15 Ru2 2.264(3) .
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 .
C21 C22 1.385(4) .
C21 C26 1.386(4) .
C21 S3 1.791(3) .
C22 C23 1.392(5) .
C22 H22 0.9500 .
C23 C24 1.373(5) .
C23 H23 0.9500 .
C24 C25 1.374(5) .
C24 H24 0.9500 .
C25 C26 1.386(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.389(5) .
C31 C36 1.399(5) .
C31 S4 1.796(3) .
C32 C33 1.397(5) .
C32 H32 0.9500 .
C33 C34 1.379(6) .
C33 H33 0.9500 .
C34 C35 1.391(6) .
C34 H34 0.9500 .
C35 C36 1.385(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
S1 S2 2.0180(10) .
S1 Ru1 2.2127(7) .
S2 Ru2 2.2097(8) .
S3 Ru2 2.4010(7) .
S3 Ru1 2.4043(7) .
S4 Ru2 2.4173(8) .
S4 Ru1 2.4356(8) .
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
C5 C1 C2 C3 0.1(3) . . . .
C6 C1 C2 C3 179.0(3) . . . .
Ru1 C1 C2 C3 -58.60(18) . . . .
C5 C1 C2 C7 -179.4(3) . . . .
C6 C1 C2 C7 -0.5(5) . . . .
Ru1 C1 C2 C7 121.9(3) . . . .
C5 C1 C2 Ru1 58.75(19) . . . .
C6 C1 C2 Ru1 -122.3(3) . . . .
C1 C2 C3 C4 -2.0(3) . . . .
C7 C2 C3 C4 177.5(3) . . . .
Ru1 C2 C3 C4 -62.67(18) . . . .
C1 C2 C3 C8 -176.8(3) . . . .
C7 C2 C3 C8 2.7(4) . . . .
Ru1 C2 C3 C8 122.6(3) . . . .
C1 C2 C3 Ru1 60.6(2) . . . .
C7 C2 C3 Ru1 -119.8(3) . . . .
C2 C3 C4 C5 3.1(3) . . . .
C8 C3 C4 C5 177.8(3) . . . .
Ru1 C3 C4 C5 -61.73(19) . . . .
C2 C3 C4 C9 -174.5(3) . . . .
C8 C3 C4 C9 0.2(5) . . . .
Ru1 C3 C4 C9 120.7(3) . . . .
C2 C3 C4 Ru1 64.85(18) . . . .
C8 C3 C4 Ru1 -120.5(3) . . . .
C3 C4 C5 C1 -3.0(3) . . . .
C9 C4 C5 C1 174.6(3) . . . .
Ru1 C4 C5 C1 -64.98(19) . . . .
C3 C4 C5 C10 -178.1(3) . . . .
C9 C4 C5 C10 -0.5(5) . . . .
Ru1 C4 C5 C10 120.0(3) . . . .
C3 C4 C5 Ru1 61.95(19) . . . .
C9 C4 C5 Ru1 -120.5(3) . . . .
C2 C1 C5 C4 1.8(3) . . . .
C6 C1 C5 C4 -177.1(3) . . . .
Ru1 C1 C5 C4 62.95(19) . . . .
C2 C1 C5 C10 176.9(3) . . . .
C6 C1 C5 C10 -2.0(4) . . . .
Ru1 C1 C5 C10 -121.9(3) . . . .
C2 C1 C5 Ru1 -61.2(2) . . . .
C6 C1 C5 Ru1 119.9(3) . . . .
C15 C11 C12 C13 3.2(3) . . . .
C16 C11 C12 C13 177.0(3) . . . .
Ru2 C11 C12 C13 -62.0(2) . . . .
C15 C11 C12 C17 -174.2(3) . . . .
C16 C11 C12 C17 -0.4(5) . . . .
Ru2 C11 C12 C17 120.6(3) . . . .
C15 C11 C12 Ru2 65.2(2) . . . .
C16 C11 C12 Ru2 -121.0(3) . . . .
C11 C12 C13 C14 -2.6(3) . . . .
C17 C12 C13 C14 174.8(3) . . . .
Ru2 C12 C13 C14 -64.6(2) . . . .
C11 C12 C13 C18 -175.6(3) . . . .
C17 C12 C13 C18 1.8(5) . . . .
Ru2 C12 C13 C18 122.5(3) . . . .
C11 C12 C13 Ru2 62.0(2) . . . .
C17 C12 C13 Ru2 -120.6(3) . . . .
C12 C13 C14 C15 1.0(3) . . . .
C18 C13 C14 C15 174.2(3) . . . .
Ru2 C13 C14 C15 -61.5(2) . . . .
C12 C13 C14 C19 -177.2(3) . . . .
C18 C13 C14 C19 -4.0(5) . . . .
Ru2 C13 C14 C19 120.3(3) . . . .
C12 C13 C14 Ru2 62.5(2) . . . .
C18 C13 C14 Ru2 -124.3(3) . . . .
C13 C14 C15 C11 1.0(3) . . . .
C19 C14 C15 C11 179.1(3) . . . .
Ru2 C14 C15 C11 -58.4(2) . . . .
C13 C14 C15 C20 -178.6(3) . . . .
C19 C14 C15 C20 -0.4(5) . . . .
Ru2 C14 C15 C20 122.1(3) . . . .
C13 C14 C15 Ru2 59.3(2) . . . .
C19 C14 C15 Ru2 -122.6(3) . . . .
C12 C11 C15 C14 -2.6(3) . . . .
C16 C11 C15 C14 -176.5(3) . . . .
Ru2 C11 C15 C14 60.3(2) . . . .
C12 C11 C15 C20 177.0(3) . . . .
C16 C11 C15 C20 3.0(5) . . . .
Ru2 C11 C15 C20 -120.1(3) . . . .
C12 C11 C15 Ru2 -62.9(2) . . . .
C16 C11 C15 Ru2 123.1(3) . . . .
C26 C21 C22 C23 -0.2(6) . . . .
S3 C21 C22 C23 -179.7(3) . . . .
C21 C22 C23 C24 1.1(7) . . . .
C22 C23 C24 C25 -1.0(7) . . . .
C23 C24 C25 C26 0.0(6) . . . .
C24 C25 C26 C21 0.8(6) . . . .
C22 C21 C26 C25 -0.7(5) . . . .
S3 C21 C26 C25 178.7(3) . . . .
C36 C31 C32 C33 1.5(5) . . . .
S4 C31 C32 C33 -177.7(3) . . . .
C31 C32 C33 C34 -1.5(6) . . . .
C32 C33 C34 C35 0.3(6) . . . .
C33 C34 C35 C36 0.9(6) . . . .
C34 C35 C36 C31 -0.9(6) . . . .
C32 C31 C36 C35 -0.3(5) . . . .
S4 C31 C36 C35 179.0(3) . . . .
C22 C21 S3 Ru2 -124.9(2) . . . .
C26 C21 S3 Ru2 55.7(3) . . . .
C22 C21 S3 Ru1 126.7(2) . . . .
C26 C21 S3 Ru1 -52.7(3) . . . .
C32 C31 S4 Ru2 -31.8(3) . . . .
C36 C31 S4 Ru2 148.9(2) . . . .
C32 C31 S4 Ru1 74.3(3) . . . .
C36 C31 S4 Ru1 -104.9(3) . . . .
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 -0.025 0.500 0.000 266 45 ' '
2 0.024 1.000 0.500 266 45 ' '
