# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_sgg
_database_code_depnum_ccdc_archive 'CCDC 2208850'
loop_
_audit_author_name
_audit_author_address
'V. Ramkumar'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Cr O6 Ru2 S'
_chemical_formula_weight         724.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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/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                   14.8075(5)
_cell_length_b                   10.2697(3)
_cell_length_c                   18.5633(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.7049(15)
_cell_angle_gamma                90
_cell_volume                     2790.38(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.79

_exptl_crystal_description       Rectangulaar
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.563
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23558
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4917
_reflns_number_gt                4265
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0189P)²+3.9594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00113(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4917
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.031
_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 0.9466(2) 1.1335(4) 0.2411(2) 0.0544(10) Uani 1 1 d . . . . .
C2 C 0.9200(2) 1.1834(4) 0.3062(2) 0.0512(10) Uani 1 1 d . . . . .
C3 C 0.8433(2) 1.2633(3) 0.2874(2) 0.0434(8) Uani 1 1 d . . . . .
C4 C 0.8217(2) 1.2658(3) 0.2103(2) 0.0421(8) Uani 1 1 d . . . . .
C5 C 0.8851(2) 1.1862(3) 0.1812(2) 0.0483(9) Uani 1 1 d . . . . .
C6 C 0.8912(4) 1.1712(5) 0.1020(2) 0.0829(15) Uani 1 1 d . . . . .
H6A H 0.8308 1.1713 0.0744 0.124 Uiso 1 1 calc R U . . .
H6B H 0.9210 1.0905 0.0942 0.124 Uiso 1 1 calc R U . . .
H6C H 0.9256 1.2422 0.0863 0.124 Uiso 1 1 calc R U . . .
C7 C 1.0287(3) 1.0511(5) 0.2353(4) 0.105(2) Uani 1 1 d . . . . .
H7A H 1.0809 1.1062 0.2341 0.157 Uiso 1 1 calc R U . . .
H7B H 1.0178 1.0004 0.1914 0.157 Uiso 1 1 calc R U . . .
H7C H 1.0402 0.9940 0.2766 0.157 Uiso 1 1 calc R U . . .
C8 C 0.9718(3) 1.1638(5) 0.3810(3) 0.0909(18) Uani 1 1 d . . . . .
H8A H 1.0226 1.2229 0.3886 0.136 Uiso 1 1 calc R U . . .
H8B H 0.9938 1.0759 0.3858 0.136 Uiso 1 1 calc R U . . .
H8C H 0.9323 1.1801 0.4165 0.136 Uiso 1 1 calc R U . . .
C9 C 0.7978(3) 1.3442(4) 0.3383(3) 0.0742(13) Uani 1 1 d . . . . .
H9A H 0.8126 1.3106 0.3869 0.111 Uiso 1 1 calc R U . . .
H9B H 0.7328 1.3415 0.3236 0.111 Uiso 1 1 calc R U . . .
H9C H 0.8187 1.4326 0.3370 0.111 Uiso 1 1 calc R U . . .
C10 C 0.7484(3) 1.3484(4) 0.1680(3) 0.0690(12) Uani 1 1 d . . . . .
H10A H 0.7740 1.4305 0.1567 0.104 Uiso 1 1 calc R U . . .
H10B H 0.7006 1.3628 0.1967 0.104 Uiso 1 1 calc R U . . .
H10C H 0.7240 1.3047 0.1236 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7263(3) 0.7854(3) 0.43016(19) 0.0482(9) Uani 1 1 d . . . . .
C12 C 0.6330(3) 0.7820(4) 0.3984(2) 0.0580(11) Uani 1 1 d . . . . .
C13 C 0.5974(2) 0.9105(4) 0.39963(19) 0.0535(10) Uani 1 1 d . . . . .
C14 C 0.6687(2) 0.9930(3) 0.43281(17) 0.0428(8) Uani 1 1 d . . . . .
C15 C 0.7475(2) 0.9155(3) 0.45169(17) 0.0400(8) Uani 1 1 d . . . . .
C16 C 0.7891(4) 0.6710(4) 0.4466(3) 0.0900(17) Uani 1 1 d . . . . .
H16A H 0.8463 0.6891 0.4303 0.135 Uiso 1 1 calc R U . . .
H16B H 0.7618 0.5954 0.4219 0.135 Uiso 1 1 calc R U . . .
H16C H 0.7993 0.6554 0.4982 0.135 Uiso 1 1 calc R U . . .
C17 C 0.5786(4) 0.6615(6) 0.3749(3) 0.115(2) Uani 1 1 d . . . . .
H17A H 0.6180 0.5973 0.3584 0.172 Uiso 1 1 calc R U . . .
H17B H 0.5306 0.6829 0.3359 0.172 Uiso 1 1 calc R U . . .
H17C H 0.5526 0.6275 0.4153 0.172 Uiso 1 1 calc R U . . .
C18 C 0.5002(3) 0.9509(7) 0.3753(3) 0.110(2) Uani 1 1 d . . . . .
H18A H 0.4674 0.9490 0.4162 0.165 Uiso 1 1 calc R U . . .
H18B H 0.4720 0.8919 0.3385 0.165 Uiso 1 1 calc R U . . .
H18C H 0.4988 1.0375 0.3558 0.165 Uiso 1 1 calc R U . . .
C19 C 0.6584(4) 1.1332(4) 0.4513(2) 0.0758(14) Uani 1 1 d . . . . .
H19A H 0.6178 1.1749 0.4130 0.114 Uiso 1 1 calc R U . . .
H19B H 0.7170 1.1750 0.4568 0.114 Uiso 1 1 calc R U . . .
H19C H 0.6337 1.1398 0.4961 0.114 Uiso 1 1 calc R U . . .
C20 C 0.8349(3) 0.9597(5) 0.4948(2) 0.0680(12) Uani 1 1 d . . . . .
H20A H 0.8345 0.9413 0.5455 0.102 Uiso 1 1 calc R U . . .
H20B H 0.8418 1.0517 0.4883 0.102 Uiso 1 1 calc R U . . .
H20C H 0.8849 0.9146 0.4786 0.102 Uiso 1 1 calc R U . . .
C21 C 0.8448(2) 0.9135(3) 0.31945(18) 0.0361(7) Uani 1 1 d . . . . .
C22 C 0.8060(3) 0.9144(3) 0.17413(19) 0.0460(9) Uani 1 1 d . . . . .
C23 C 0.6416(3) 1.0075(4) 0.0958(2) 0.0538(9) Uani 1 1 d . . . . .
C24 C 0.6749(3) 0.7623(4) 0.1246(2) 0.0532(10) Uani 1 1 d . . . . .
C25 C 0.5414(3) 0.8712(3) 0.1762(2) 0.0499(9) Uani 1 1 d . . . . .
C26 C 0.7091(2) 0.7598(3) 0.26137(19) 0.0445(8) Uani 1 1 d . . . . .
Cr1 Cr 0.66539(3) 0.90967(5) 0.18026(3) 0.03376(13) Uani 1 1 d . . . . .
O1 O 0.91201(16) 0.8605(2) 0.34467(15) 0.0556(7) Uani 1 1 d . . . . .
O2 O 0.85992(19) 0.8664(3) 0.14279(16) 0.0709(8) Uani 1 1 d . . . . .
O3 O 0.6273(3) 1.0676(3) 0.04321(17) 0.0879(10) Uani 1 1 d . . . . .
O4 O 0.6825(3) 0.6688(3) 0.09269(17) 0.0850(10) Uani 1 1 d . . . . .
O5 O 0.4655(2) 0.8499(3) 0.1744(2) 0.0845(10) Uani 1 1 d . . . . .
O6 O 0.7228(2) 0.6485(2) 0.26213(14) 0.0662(8) Uani 1 1 d . . . . .
Ru1 Ru 0.80618(2) 1.06230(2) 0.24871(2) 0.03060(8) Uani 1 1 d . . . . .
Ru2 Ru 0.70863(2) 0.90902(2) 0.33086(2) 0.02918(8) Uani 1 1 d . . . . .
S1 S 0.65362(5) 1.07797(7) 0.25591(4) 0.03038(17) Uani 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
C1 C2 1.421(6) . ?
C1 C5 1.432(5) . ?
C1 C7 1.500(5) . ?
C1 Ru1 2.228(3) . ?
C2 C3 1.402(5) . ?
C2 C8 1.494(5) . ?
C2 Ru1 2.232(3) . ?
C3 C4 1.420(5) . ?
C3 C9 1.492(5) . ?
C3 Ru1 2.227(3) . ?
C4 C5 1.411(5) . ?
C4 C10 1.502(5) . ?
C4 Ru1 2.232(3) . ?
C5 C6 1.496(5) . ?
C5 Ru1 2.235(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.415(5) . ?
C11 C12 1.418(5) . ?
C11 C16 1.501(5) . ?
C11 Ru2 2.221(3) . ?
C12 C13 1.423(6) . ?
C12 C17 1.505(6) . ?
C12 Ru2 2.225(3) . ?
C13 C14 1.419(5) . ?
C13 C18 1.501(5) . ?
C13 Ru2 2.231(3) . ?
C14 C15 1.412(5) . ?
C14 C19 1.494(5) . ?
C14 Ru2 2.239(3) . ?
C15 C20 1.487(5) . ?
C15 Ru2 2.231(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.169(4) . ?
C21 Ru1 2.039(3) . ?
C21 Ru2 2.059(3) . ?
C22 O2 1.165(4) . ?
C22 Ru1 2.055(4) . ?
C22 Cr1 2.104(4) . ?
C23 O3 1.148(4) . ?
C23 Cr1 1.850(4) . ?
C24 O4 1.143(4) . ?
C24 Cr1 1.849(4) . ?
C25 O5 1.140(4) . ?
C25 Cr1 1.869(4) . ?
C26 O6 1.160(4) . ?
C26 Ru2 2.004(3) . ?
C26 Cr1 2.182(4) . ?
Cr1 S1 2.2502(9) . ?
Cr1 Ru1 2.7597(6) . ?
Cr1 Ru2 2.7719(6) . ?
Ru1 S1 2.2887(8) . ?
Ru1 Ru2 2.7489(3) . ?
Ru2 S1 2.2949(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
C2 C1 C5 107.4(3) . . ?
C2 C1 C7 126.7(4) . . ?
C5 C1 C7 125.7(4) . . ?
C2 C1 Ru1 71.58(19) . . ?
C5 C1 Ru1 71.54(18) . . ?
C7 C1 Ru1 126.5(3) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 C8 126.3(4) . . ?
C1 C2 C8 124.9(4) . . ?
C3 C2 Ru1 71.49(19) . . ?
C1 C2 Ru1 71.3(2) . . ?
C8 C2 Ru1 127.8(3) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 C9 126.5(4) . . ?
C4 C3 C9 125.0(3) . . ?
C2 C3 Ru1 71.9(2) . . ?
C4 C3 Ru1 71.59(19) . . ?
C9 C3 Ru1 127.4(2) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 C10 126.7(4) . . ?
C3 C4 C10 124.8(3) . . ?
C5 C4 Ru1 71.70(18) . . ?
C3 C4 Ru1 71.26(18) . . ?
C10 C4 Ru1 126.5(2) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 C6 125.3(4) . . ?
C1 C5 C6 126.8(4) . . ?
C4 C5 Ru1 71.46(18) . . ?
C1 C5 Ru1 71.02(19) . . ?
C6 C5 Ru1 127.4(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.6(3) . . ?
C15 C11 C16 125.2(4) . . ?
C12 C11 C16 126.8(4) . . ?
C15 C11 Ru2 71.84(19) . . ?
C12 C11 Ru2 71.6(2) . . ?
C16 C11 Ru2 127.5(3) . . ?
C11 C12 C13 108.1(3) . . ?
C11 C12 C17 125.9(5) . . ?
C13 C12 C17 125.7(5) . . ?
C11 C12 Ru2 71.23(19) . . ?
C13 C12 Ru2 71.6(2) . . ?
C17 C12 Ru2 127.7(3) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 C18 125.6(4) . . ?
C12 C13 C18 126.3(4) . . ?
C14 C13 Ru2 71.78(18) . . ?
C12 C13 Ru2 71.1(2) . . ?
C18 C13 Ru2 126.0(3) . . ?
C15 C14 C13 107.7(3) . . ?
C15 C14 C19 126.6(4) . . ?
C13 C14 C19 125.4(4) . . ?
C15 C14 Ru2 71.27(18) . . ?
C13 C14 Ru2 71.20(19) . . ?
C19 C14 Ru2 128.0(2) . . ?
C11 C15 C14 108.8(3) . . ?
C11 C15 C20 125.3(4) . . ?
C14 C15 C20 125.5(3) . . ?
C11 C15 Ru2 71.08(19) . . ?
C14 C15 Ru2 71.90(19) . . ?
C20 C15 Ru2 128.5(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 . . ?
O1 C21 Ru1 138.2(3) . . ?
O1 C21 Ru2 137.4(3) . . ?
Ru1 C21 Ru2 84.26(12) . . ?
O2 C22 Ru1 135.9(3) . . ?
O2 C22 Cr1 140.8(3) . . ?
Ru1 C22 Cr1 83.14(13) . . ?
O3 C23 Cr1 179.5(4) . . ?
O4 C24 Cr1 177.2(4) . . ?
O5 C25 Cr1 178.6(4) . . ?
O6 C26 Ru2 139.7(3) . . ?
O6 C26 Cr1 137.4(3) . . ?
Ru2 C26 Cr1 82.82(13) . . ?
C24 Cr1 C23 89.54(17) . . ?
C24 Cr1 C25 87.77(17) . . ?
C23 Cr1 C25 91.17(17) . . ?
C24 Cr1 C22 80.18(16) . . ?
C23 Cr1 C22 90.26(16) . . ?
C25 Cr1 C22 167.85(15) . . ?
C24 Cr1 C26 76.61(15) . . ?
C23 Cr1 C26 165.07(15) . . ?
C25 Cr1 C26 93.78(15) . . ?
C22 Cr1 C26 82.01(13) . . ?
C24 Cr1 S1 175.26(12) . . ?
C23 Cr1 S1 95.10(12) . . ?
C25 Cr1 S1 91.12(12) . . ?
C22 Cr1 S1 100.77(10) . . ?
C26 Cr1 S1 98.87(9) . . ?
C24 Cr1 Ru1 127.31(13) . . ?
C23 Cr1 Ru1 96.62(12) . . ?
C25 Cr1 Ru1 143.91(12) . . ?
C22 Cr1 Ru1 47.67(10) . . ?
C26 Cr1 Ru1 87.63(9) . . ?
S1 Cr1 Ru1 53.19(2) . . ?
C24 Cr1 Ru2 122.40(12) . . ?
C23 Cr1 Ru2 147.25(12) . . ?
C25 Cr1 Ru2 96.67(12) . . ?
C22 Cr1 Ru2 88.58(10) . . ?
C26 Cr1 Ru2 45.84(9) . . ?
S1 Cr1 Ru2 53.16(2) . . ?
Ru1 Cr1 Ru2 59.596(13) . . ?
C21 Ru1 C22 81.47(13) . . ?
C21 Ru1 C3 117.09(13) . . ?
C22 Ru1 C3 151.35(13) . . ?
C21 Ru1 C1 96.52(13) . . ?
C22 Ru1 C1 96.08(15) . . ?
C3 Ru1 C1 61.92(14) . . ?
C21 Ru1 C4 151.08(13) . . ?
C22 Ru1 C4 117.79(14) . . ?
C3 Ru1 C4 37.14(13) . . ?
C1 Ru1 C4 61.97(12) . . ?
C21 Ru1 C2 89.54(13) . . ?
C22 Ru1 C2 131.11(15) . . ?
C3 Ru1 C2 36.66(13) . . ?
C1 Ru1 C2 37.15(14) . . ?
C4 Ru1 C2 61.58(13) . . ?
C21 Ru1 C5 131.92(13) . . ?
C22 Ru1 C5 89.45(14) . . ?
C3 Ru1 C5 61.90(13) . . ?
C1 Ru1 C5 37.44(14) . . ?
C4 Ru1 C5 36.84(13) . . ?
C2 Ru1 C5 61.95(14) . . ?
C21 Ru1 S1 101.41(9) . . ?
C22 Ru1 S1 101.01(11) . . ?
C3 Ru1 S1 96.50(9) . . ?
C1 Ru1 S1 156.80(10) . . ?
C4 Ru1 S1 95.93(8) . . ?
C2 Ru1 S1 127.85(11) . . ?
C5 Ru1 S1 126.65(10) . . ?
C21 Ru1 Ru2 48.18(9) . . ?
C22 Ru1 Ru2 90.20(10) . . ?
C3 Ru1 Ru2 118.44(9) . . ?
C1 Ru1 Ru2 142.80(10) . . ?
C4 Ru1 Ru2 143.32(9) . . ?
C2 Ru1 Ru2 118.43(10) . . ?
C5 Ru1 Ru2 179.61(11) . . ?
S1 Ru1 Ru2 53.25(2) . . ?
C21 Ru1 Cr1 89.39(9) . . ?
C22 Ru1 Cr1 49.18(10) . . ?
C3 Ru1 Cr1 143.82(9) . . ?
C1 Ru1 Cr1 143.55(12) . . ?
C4 Ru1 Cr1 119.47(9) . . ?
C2 Ru1 Cr1 178.82(10) . . ?
C5 Ru1 Cr1 119.20(10) . . ?
S1 Ru1 Cr1 51.92(2) . . ?
Ru2 Ru1 Cr1 60.424(13) . . ?
C26 Ru2 C21 81.50(13) . . ?
C26 Ru2 C11 94.92(14) . . ?
C21 Ru2 C11 95.98(14) . . ?
C26 Ru2 C12 88.00(14) . . ?
C21 Ru2 C12 130.92(15) . . ?
C11 Ru2 C12 37.19(14) . . ?
C26 Ru2 C15 130.12(14) . . ?
C21 Ru2 C15 89.73(12) . . ?
C11 Ru2 C15 37.08(13) . . ?
C12 Ru2 C15 61.72(13) . . ?
C26 Ru2 C13 116.63(15) . . ?
C21 Ru2 C13 151.36(13) . . ?
C11 Ru2 C13 62.19(14) . . ?
C12 Ru2 C13 37.24(15) . . ?
C15 Ru2 C13 61.64(13) . . ?
C26 Ru2 C14 149.96(14) . . ?
C21 Ru2 C14 117.79(13) . . ?
C11 Ru2 C14 62.06(13) . . ?
C12 Ru2 C14 61.96(14) . . ?
C15 Ru2 C14 36.83(12) . . ?
C13 Ru2 C14 37.02(13) . . ?
C26 Ru2 S1 102.91(10) . . ?
C21 Ru2 S1 100.59(9) . . ?
C11 Ru2 S1 157.19(10) . . ?
C12 Ru2 S1 128.47(13) . . ?
C15 Ru2 S1 126.95(9) . . ?
C13 Ru2 S1 96.70(11) . . ?
C14 Ru2 S1 96.11(9) . . ?
C26 Ru2 Ru1 91.58(10) . . ?
C21 Ru2 Ru1 47.56(9) . . ?
C11 Ru2 Ru1 141.45(10) . . ?
C12 Ru2 Ru1 178.48(13) . . ?
C15 Ru2 Ru1 117.62(8) . . ?
C13 Ru2 Ru1 143.97(12) . . ?
C14 Ru2 Ru1 118.46(9) . . ?
S1 Ru2 Ru1 53.046(19) . . ?
C26 Ru2 Cr1 51.35(10) . . ?
C21 Ru2 Cr1 88.65(9) . . ?
C11 Ru2 Cr1 144.96(10) . . ?
C12 Ru2 Cr1 120.69(10) . . ?
C15 Ru2 Cr1 177.58(9) . . ?
C13 Ru2 Cr1 119.94(10) . . ?
C14 Ru2 Cr1 143.25(9) . . ?
S1 Ru2 Cr1 51.69(2) . . ?
Ru1 Ru2 Cr1 59.980(13) . . ?
Cr1 S1 Ru1 74.88(3) . . ?
Cr1 S1 Ru2 75.15(3) . . ?
Ru1 S1 Ru2 73.70(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
C5 C1 C2 C3 0.9(4) . . . . ?
C7 C1 C2 C3 175.7(4) . . . . ?
Ru1 C1 C2 C3 -62.1(2) . . . . ?
C5 C1 C2 C8 -173.4(3) . . . . ?
C7 C1 C2 C8 1.4(6) . . . . ?
Ru1 C1 C2 C8 123.6(4) . . . . ?
C5 C1 C2 Ru1 63.0(2) . . . . ?
C7 C1 C2 Ru1 -122.2(4) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C8 C2 C3 C4 173.4(3) . . . . ?
Ru1 C2 C3 C4 -62.8(2) . . . . ?
C1 C2 C3 C9 -174.4(3) . . . . ?
C8 C2 C3 C9 -0.3(6) . . . . ?
Ru1 C2 C3 C9 123.6(3) . . . . ?
C1 C2 C3 Ru1 62.0(2) . . . . ?
C8 C2 C3 Ru1 -123.8(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C9 C3 C4 C5 174.2(3) . . . . ?
Ru1 C3 C4 C5 -62.5(2) . . . . ?
C2 C3 C4 C10 -175.0(3) . . . . ?
C9 C3 C4 C10 -1.3(5) . . . . ?
Ru1 C3 C4 C10 122.0(3) . . . . ?
C2 C3 C4 Ru1 63.0(2) . . . . ?
C9 C3 C4 Ru1 -123.3(3) . . . . ?
C3 C4 C5 C1 0.1(4) . . . . ?
C10 C4 C5 C1 175.5(3) . . . . ?
Ru1 C4 C5 C1 -62.2(2) . . . . ?
C3 C4 C5 C6 -174.6(3) . . . . ?
C10 C4 C5 C6 0.8(6) . . . . ?
Ru1 C4 C5 C6 123.2(4) . . . . ?
C3 C4 C5 Ru1 62.3(2) . . . . ?
C10 C4 C5 Ru1 -122.4(4) . . . . ?
C2 C1 C5 C4 -0.6(4) . . . . ?
C7 C1 C5 C4 -175.4(4) . . . . ?
Ru1 C1 C5 C4 62.4(2) . . . . ?
C2 C1 C5 C6 174.0(4) . . . . ?
C7 C1 C5 C6 -0.9(6) . . . . ?
Ru1 C1 C5 C6 -123.0(4) . . . . ?
C2 C1 C5 Ru1 -63.0(2) . . . . ?
C7 C1 C5 Ru1 122.1(4) . . . . ?
C15 C11 C12 C13 0.7(4) . . . . ?
C16 C11 C12 C13 174.0(3) . . . . ?
Ru2 C11 C12 C13 -62.5(2) . . . . ?
C15 C11 C12 C17 -173.3(4) . . . . ?
C16 C11 C12 C17 0.0(6) . . . . ?
Ru2 C11 C12 C17 123.5(4) . . . . ?
C15 C11 C12 Ru2 63.3(2) . . . . ?
C16 C11 C12 Ru2 -123.5(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C17 C12 C13 C14 173.5(4) . . . . ?
Ru2 C12 C13 C14 -62.8(2) . . . . ?
C11 C12 C13 C18 -176.4(4) . . . . ?
C17 C12 C13 C18 -2.4(6) . . . . ?
Ru2 C12 C13 C18 121.3(4) . . . . ?
C11 C12 C13 Ru2 62.3(2) . . . . ?
C17 C12 C13 Ru2 -123.7(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C18 C13 C14 C15 176.0(3) . . . . ?
Ru2 C13 C14 C15 -62.3(2) . . . . ?
C12 C13 C14 C19 -173.9(3) . . . . ?
C18 C13 C14 C19 2.0(6) . . . . ?
Ru2 C13 C14 C19 123.7(3) . . . . ?
C12 C13 C14 Ru2 62.4(2) . . . . ?
C18 C13 C14 Ru2 -121.7(4) . . . . ?
C12 C11 C15 C14 -0.7(4) . . . . ?
C16 C11 C15 C14 -174.1(3) . . . . ?
Ru2 C11 C15 C14 62.4(2) . . . . ?
C12 C11 C15 C20 172.7(3) . . . . ?
C16 C11 C15 C20 -0.8(6) . . . . ?
Ru2 C11 C15 C20 -124.3(3) . . . . ?
C12 C11 C15 Ru2 -63.1(2) . . . . ?
C16 C11 C15 Ru2 123.5(4) . . . . ?
C13 C14 C15 C11 0.4(4) . . . . ?
C19 C14 C15 C11 174.3(3) . . . . ?
Ru2 C14 C15 C11 -61.9(2) . . . . ?
C13 C14 C15 C20 -172.9(3) . . . . ?
C19 C14 C15 C20 0.9(6) . . . . ?
Ru2 C14 C15 C20 124.8(3) . . . . ?
C13 C14 C15 Ru2 62.3(2) . . . . ?
C19 C14 C15 Ru2 -123.9(3) . . . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_exp_314
_database_code_depnum_ccdc_archive 'CCDC 2253735'
loop_
_audit_author_name
_audit_author_address
'Boniface Fokwa'
;UC Riverside
United States of America
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_date             2023-04-03T11:37:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C27 H32 O6 Ru2 S2 W'
_chemical_formula_weight         902.63

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.2990(7)
_cell_length_b                   15.0695(5)
_cell_length_c                   25.0075(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5765.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7510
_cell_measurement_theta_min      3.042
_cell_measurement_theta_max      33.368

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.156
_exptl_crystal_density_diffrn    2.08
_exptl_crystal_F_000             3488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 4 -30 0.0871
18 -7 16 0.0572
10 -4 31 0.0685
-18 0 -20 0.0851
11 18 4 0.1685
-17 6 20 0.1033
-1 19 16 0.1846
-15 8 -21 0.093
17 -4 -20 0.0498
-8 -19 -5 0.1081
-22 -1 1 0.0826
13 10 23 0.1361
16 5 -22 0.066
5 -15 -23 0.0815


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

_exptl_absorpt_coefficient_mu    5.199
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.41b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.939
_shelx_estimated_absorpt_T_min   0.296
_shelx_estimated_absorpt_T_max   0.498

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0175286
_diffrn_orient_matrix_ub_12      -0.0435431
_diffrn_orient_matrix_ub_13      -0.0004359
_diffrn_orient_matrix_ub_21      -0.0254276
_diffrn_orient_matrix_ub_22      0.009985
_diffrn_orient_matrix_ub_23      0.0229451
_diffrn_orient_matrix_ub_31      -0.0345695
_diffrn_orient_matrix_ub_32      0.0147824
_diffrn_orient_matrix_ub_33      -0.0166895
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_number            22959
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.823
_diffrn_reflns_theta_max         30.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_reflns_Friedel_coverage         0
_reflns_number_total             8692
_reflns_number_gt                6725
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.39.41b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.41b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.41b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8692
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.075
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.152

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
W W -0.849 6.8722 '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
O1 O 0.2748(2) 0.1390(2) 0.06589(13) 0.0488(8) Uani 1 1 d . . . . .
O4 O -0.0476(2) 0.1515(2) 0.18883(13) 0.0449(8) Uani 1 1 d . . . . .
C4 C 0.0112(3) 0.1979(2) 0.17886(16) 0.0299(8) Uani 1 1 d . . . . .
O2 O -0.0007(2) 0.0842(2) 0.07435(15) 0.0592(10) Uani 1 1 d . . . . .
O3 O 0.2273(2) 0.0850(2) 0.18360(15) 0.0575(10) Uani 1 1 d . . . . .
O7 O -0.0900(2) 0.4091(2) 0.17964(15) 0.0508(9) Uani 1 1 d . . . . .
C01 C 0.1210(3) 0.4389(3) 0.12374(16) 0.0314(9) Uani 1 1 d . . . . .
O8 O 0.3195(2) 0.4072(3) 0.06056(16) 0.0620(10) Uani 1 1 d . . . . .
C7 C -0.0304(3) 0.3697(3) 0.19565(16) 0.0328(9) Uani 1 1 d . . . . .
C010 C 0.2626(3) 0.3622(3) 0.04883(17) 0.0350(9) Uani 1 1 d . . . . .
C32 C 0.1177(3) 0.3606(3) 0.30227(17) 0.0352(9) Uani 1 1 d . . . . .
C13 C 0.2157(3) 0.2316(3) -0.05303(16) 0.0337(9) Uani 1 1 d . . . . .
C2 C 0.0440(3) 0.1375(3) 0.09054(17) 0.0337(9) Uani 1 1 d . . . . .
C12 C 0.1105(4) 0.3417(3) -0.05306(17) 0.0442(12) Uani 1 1 d . . . . .
C1 C 0.2182(3) 0.1887(3) 0.07414(17) 0.0332(9) Uani 1 1 d . . . . .
C3 C 0.1844(3) 0.1378(3) 0.16583(17) 0.0342(9) Uani 1 1 d . . . . .
C15 C 0.0697(3) 0.2595(4) -0.04025(18) 0.0408(11) Uani 1 1 d . . . . .
C31 C 0.0858(3) 0.2099(3) 0.29571(17) 0.0374(10) Uani 1 1 d . . . . .
C14 C 0.1330(3) 0.1929(3) -0.04153(16) 0.0349(9) Uani 1 1 d . . . . .
C11 C 0.2011(3) 0.3250(3) -0.06105(16) 0.0404(11) Uani 1 1 d . . . . .
C33 C 0.0252(3) 0.3501(3) 0.30912(16) 0.0352(9) Uani 1 1 d . . . . .
C34 C 0.0054(3) 0.2561(3) 0.30399(17) 0.0371(10) Uani 1 1 d . . . . .
C35 C 0.1555(3) 0.2738(3) 0.29359(17) 0.0360(9) Uani 1 1 d . . . . .
C45 C 0.2510(3) 0.2535(4) 0.2883(2) 0.0514(13) Uani 1 1 d . . . . .
H45A H 0.2836 0.308 0.2878 0.077 Uiso 1 1 calc R U . . .
H45B H 0.2695 0.2179 0.318 0.077 Uiso 1 1 calc R U . . .
H45C H 0.261 0.2218 0.2556 0.077 Uiso 1 1 calc R U . . .
C42 C 0.1692(4) 0.4454(3) 0.3066(2) 0.0529(13) Uani 1 1 d . . . . .
H42A H 0.2299 0.4334 0.3001 0.079 Uiso 1 1 calc R U . . .
H42B H 0.1483 0.4872 0.2806 0.079 Uiso 1 1 calc R U . . .
H42C H 0.1623 0.4698 0.3418 0.079 Uiso 1 1 calc R U . . .
C44 C -0.0819(3) 0.2135(4) 0.3142(2) 0.0566(14) Uani 1 1 d . . . . .
H44A H -0.1255 0.2587 0.3184 0.085 Uiso 1 1 calc R U . . .
H44B H -0.097 0.1762 0.2845 0.085 Uiso 1 1 calc R U . . .
H44C H -0.0788 0.1784 0.3462 0.085 Uiso 1 1 calc R U . . .
C43 C -0.0392(3) 0.4210(3) 0.3240(2) 0.0550(13) Uani 1 1 d . . . . .
H43A H -0.0968 0.3959 0.3258 0.083 Uiso 1 1 calc R U . . .
H43B H -0.0238 0.4455 0.3581 0.083 Uiso 1 1 calc R U . . .
H43C H -0.0382 0.467 0.2974 0.083 Uiso 1 1 calc R U . . .
C41 C 0.0944(4) 0.1114(3) 0.2932(2) 0.0545(14) Uani 1 1 d . . . . .
H41A H 0.1545 0.0959 0.2874 0.082 Uiso 1 1 calc R U . . .
H41B H 0.0749 0.086 0.3263 0.082 Uiso 1 1 calc R U . . .
H41C H 0.0595 0.0889 0.2644 0.082 Uiso 1 1 calc R U . . .
C24 C 0.1184(5) 0.0950(3) -0.0357(2) 0.0672(18) Uani 1 1 d . . . . .
H24A H 0.1734 0.0645 -0.0382 0.101 Uiso 1 1 calc R U . . .
H24B H 0.0921 0.083 -0.0016 0.101 Uiso 1 1 calc R U . . .
H24C H 0.0803 0.0747 -0.0637 0.101 Uiso 1 1 calc R U . . .
C23 C 0.2997(3) 0.1814(4) -0.0628(2) 0.0642(16) Uani 1 1 d . . . . .
H23A H 0.3461 0.2227 -0.0697 0.096 Uiso 1 1 calc R U . . .
H23B H 0.3137 0.1467 -0.0318 0.096 Uiso 1 1 calc R U . . .
H23C H 0.2926 0.1429 -0.0931 0.096 Uiso 1 1 calc R U . . .
C21 C 0.2680(5) 0.3897(4) -0.0802(2) 0.086(2) Uani 1 1 d . . . . .
H21A H 0.324 0.3611 -0.082 0.128 Uiso 1 1 calc R U . . .
H21B H 0.252 0.4108 -0.1151 0.128 Uiso 1 1 calc R U . . .
H21C H 0.271 0.4389 -0.0559 0.128 Uiso 1 1 calc R U . . .
C25 C -0.0274(3) 0.2462(6) -0.0336(2) 0.083(2) Uani 1 1 d . . . . .
H25A H -0.0563 0.3028 -0.0341 0.125 Uiso 1 1 calc R U . . .
H25B H -0.0492 0.2102 -0.0623 0.125 Uiso 1 1 calc R U . . .
H25C H -0.0386 0.2172 -0.0001 0.125 Uiso 1 1 calc R U . . .
C22 C 0.0644(5) 0.4297(4) -0.0597(2) 0.091(3) Uani 1 1 d . . . . .
H22A H 0.0033 0.4226 -0.0519 0.137 Uiso 1 1 calc R U . . .
H22B H 0.0893 0.4724 -0.0357 0.137 Uiso 1 1 calc R U . . .
H22C H 0.0711 0.45 -0.0959 0.137 Uiso 1 1 calc R U . . .
H01B H 0.076(3) 0.482(3) 0.1384(16) 0.028(11) Uiso 1 1 d . . . . .
H01A H 0.161(3) 0.475(3) 0.1049(16) 0.026(11) Uiso 1 1 d . . . . .
W1 W 0.11575(2) 0.23066(2) 0.12655(2) 0.02211(5) Uani 1 1 d . . . . .
Ru2 Ru 0.06046(2) 0.30581(2) 0.22646(2) 0.02433(7) Uani 1 1 d . . . . .
Ru3 Ru 0.16918(2) 0.29378(2) 0.02341(2) 0.02359(7) Uani 1 1 d . . . . .
S4 S 0.17366(7) 0.36570(6) 0.17251(4) 0.02803(19) Uani 1 1 d . . . . .
S5 S 0.06300(7) 0.36511(6) 0.07745(4) 0.02770(19) 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
O1 C1 1.163(5) . ?
O4 C4 1.166(5) . ?
C4 W1 2.124(4) . ?
C4 Ru2 2.152(4) . ?
O2 C2 1.130(5) . ?
O3 C3 1.123(5) . ?
O7 C7 1.160(5) . ?
C01 S4 1.831(4) . ?
C01 S5 1.834(4) . ?
O8 C010 1.142(5) . ?
C7 Ru2 1.858(4) . ?
C010 Ru3 1.873(4) . ?
C32 C33 1.434(6) . ?
C32 C35 1.447(6) . ?
C32 C42 1.505(6) . ?
C32 Ru2 2.246(4) . ?
C13 C14 1.421(6) . ?
C13 C11 1.440(6) . ?
C13 C23 1.511(6) . ?
C13 Ru3 2.245(4) . ?
C2 W1 1.997(4) . ?
C12 C11 1.423(7) . ?
C12 C15 1.423(7) . ?
C12 C22 1.512(6) . ?
C12 Ru3 2.233(4) . ?
C1 W1 2.139(4) . ?
C1 Ru3 2.163(4) . ?
C3 W1 2.007(4) . ?
C15 C14 1.395(7) . ?
C15 C25 1.508(7) . ?
C15 Ru3 2.263(4) . ?
C31 C34 1.428(7) . ?
C31 C35 1.437(7) . ?
C31 C41 1.492(6) . ?
C31 Ru2 2.289(4) . ?
C14 C24 1.500(6) . ?
C14 Ru3 2.292(4) . ?
C11 C21 1.492(7) . ?
C11 Ru3 2.218(4) . ?
C33 C34 1.454(6) . ?
C33 C43 1.501(6) . ?
C33 Ru2 2.238(4) . ?
C34 C44 1.503(7) . ?
C34 Ru2 2.243(4) . ?
C35 C45 1.498(7) . ?
C35 Ru2 2.273(4) . ?
W1 S4 2.4994(9) . ?
W1 S5 2.5029(9) . ?
W1 Ru3 2.8680(3) . ?
W1 Ru2 2.8706(3) . ?
Ru2 S4 2.3735(10) . ?
Ru3 S5 2.3707(10) . ?

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
O4 C4 W1 148.4(3) . . ?
O4 C4 Ru2 127.2(3) . . ?
W1 C4 Ru2 84.34(14) . . ?
S4 C01 S5 105.58(19) . . ?
O7 C7 Ru2 175.4(4) . . ?
O8 C010 Ru3 174.7(4) . . ?
C33 C32 C35 108.2(4) . . ?
C33 C32 C42 127.0(4) . . ?
C35 C32 C42 124.7(4) . . ?
C33 C32 Ru2 71.0(2) . . ?
C35 C32 Ru2 72.3(2) . . ?
C42 C32 Ru2 125.3(3) . . ?
C14 C13 C11 107.0(4) . . ?
C14 C13 C23 125.7(4) . . ?
C11 C13 C23 126.8(5) . . ?
C14 C13 Ru3 73.6(2) . . ?
C11 C13 Ru3 70.2(2) . . ?
C23 C13 Ru3 128.0(3) . . ?
O2 C2 W1 173.8(4) . . ?
C11 C12 C15 107.8(4) . . ?
C11 C12 C22 126.4(5) . . ?
C15 C12 C22 125.7(5) . . ?
C11 C12 Ru3 70.8(3) . . ?
C15 C12 Ru3 72.7(2) . . ?
C22 C12 Ru3 124.5(3) . . ?
O1 C1 W1 147.6(3) . . ?
O1 C1 Ru3 128.7(3) . . ?
W1 C1 Ru3 83.62(15) . . ?
O3 C3 W1 173.6(4) . . ?
C14 C15 C12 108.4(4) . . ?
C14 C15 C25 126.2(5) . . ?
C12 C15 C25 124.9(5) . . ?
C14 C15 Ru3 73.3(2) . . ?
C12 C15 Ru3 70.4(3) . . ?
C25 C15 Ru3 128.0(4) . . ?
C34 C31 C35 108.5(4) . . ?
C34 C31 C41 124.6(5) . . ?
C35 C31 C41 126.8(5) . . ?
C34 C31 Ru2 69.9(2) . . ?
C35 C31 Ru2 71.0(2) . . ?
C41 C31 Ru2 127.7(3) . . ?
C15 C14 C13 109.1(4) . . ?
C15 C14 C24 127.0(5) . . ?
C13 C14 C24 123.8(5) . . ?
C15 C14 Ru3 71.0(2) . . ?
C13 C14 Ru3 69.9(2) . . ?
C24 C14 Ru3 128.3(3) . . ?
C12 C11 C13 107.7(4) . . ?
C12 C11 C21 126.7(5) . . ?
C13 C11 C21 125.3(5) . . ?
C12 C11 Ru3 71.9(2) . . ?
C13 C11 Ru3 72.2(2) . . ?
C21 C11 Ru3 126.5(3) . . ?
C32 C33 C34 107.7(4) . . ?
C32 C33 C43 126.8(4) . . ?
C34 C33 C43 125.3(4) . . ?
C32 C33 Ru2 71.6(2) . . ?
C34 C33 Ru2 71.2(2) . . ?
C43 C33 Ru2 126.8(3) . . ?
C31 C34 C33 107.9(4) . . ?
C31 C34 C44 125.5(4) . . ?
C33 C34 C44 125.9(5) . . ?
C31 C34 Ru2 73.4(2) . . ?
C33 C34 Ru2 70.9(2) . . ?
C44 C34 Ru2 128.5(3) . . ?
C31 C35 C32 107.7(4) . . ?
C31 C35 C45 126.2(4) . . ?
C32 C35 C45 125.9(4) . . ?
C31 C35 Ru2 72.2(2) . . ?
C32 C35 Ru2 70.3(2) . . ?
C45 C35 Ru2 127.0(3) . . ?
C2 W1 C3 91.06(17) . . ?
C2 W1 C4 72.55(16) . . ?
C3 W1 C4 86.02(16) . . ?
C2 W1 C1 85.36(16) . . ?
C3 W1 C1 73.15(17) . . ?
C4 W1 C1 149.36(14) . . ?
C2 W1 S4 167.08(13) . . ?
C3 W1 S4 99.03(12) . . ?
C4 W1 S4 99.97(10) . . ?
C1 W1 S4 105.22(11) . . ?
C2 W1 S5 99.82(12) . . ?
C3 W1 S5 166.77(13) . . ?
C4 W1 S5 104.34(11) . . ?
C1 W1 S5 100.07(11) . . ?
S4 W1 S5 71.39(3) . . ?
C2 W1 Ru3 89.10(12) . . ?
C3 W1 Ru3 121.48(13) . . ?
C4 W1 Ru3 147.73(11) . . ?
C1 W1 Ru3 48.55(11) . . ?
S4 W1 Ru3 92.43(2) . . ?
S5 W1 Ru3 51.84(2) . . ?
C2 W1 Ru2 120.52(12) . . ?
C3 W1 Ru2 90.20(12) . . ?
C4 W1 Ru2 48.24(10) . . ?
C1 W1 Ru2 149.98(11) . . ?
S4 W1 Ru2 51.90(2) . . ?
S5 W1 Ru2 90.72(2) . . ?
Ru3 W1 Ru2 137.379(9) . . ?
C7 Ru2 C4 84.28(16) . . ?
C7 Ru2 C33 92.78(17) . . ?
C4 Ru2 C33 130.69(16) . . ?
C7 Ru2 C34 104.50(18) . . ?
C4 Ru2 C34 95.42(16) . . ?
C33 Ru2 C34 37.86(15) . . ?
C7 Ru2 C32 116.83(17) . . ?
C4 Ru2 C32 151.83(15) . . ?
C33 Ru2 C32 37.31(16) . . ?
C34 Ru2 C32 62.58(16) . . ?
C7 Ru2 C35 153.50(16) . . ?
C4 Ru2 C35 118.16(15) . . ?
C33 Ru2 C35 62.29(16) . . ?
C34 Ru2 C35 62.01(17) . . ?
C32 Ru2 C35 37.34(15) . . ?
C7 Ru2 C31 140.13(18) . . ?
C4 Ru2 C31 90.03(15) . . ?
C33 Ru2 C31 61.96(16) . . ?
C34 Ru2 C31 36.73(17) . . ?
C32 Ru2 C31 61.79(16) . . ?
C35 Ru2 C31 36.74(16) . . ?
C7 Ru2 S4 96.51(13) . . ?
C4 Ru2 S4 103.20(11) . . ?
C33 Ru2 S4 125.97(11) . . ?
C34 Ru2 S4 153.17(13) . . ?
C32 Ru2 S4 93.17(12) . . ?
C35 Ru2 S4 91.94(12) . . ?
C31 Ru2 S4 123.13(13) . . ?
C7 Ru2 W1 93.67(12) . . ?
C4 Ru2 W1 47.42(11) . . ?
C33 Ru2 W1 172.97(11) . . ?
C34 Ru2 W1 137.01(12) . . ?
C32 Ru2 W1 139.89(12) . . ?
C35 Ru2 W1 111.75(12) . . ?
C31 Ru2 W1 111.08(12) . . ?
S4 Ru2 W1 55.97(2) . . ?
C010 Ru3 C1 86.53(18) . . ?
C010 Ru3 C11 92.19(18) . . ?
C1 Ru3 C11 129.61(17) . . ?
C010 Ru3 C12 114.8(2) . . ?
C1 Ru3 C12 151.45(16) . . ?
C11 Ru3 C12 37.27(18) . . ?
C010 Ru3 C13 106.10(17) . . ?
C1 Ru3 C13 94.83(15) . . ?
C11 Ru3 C13 37.63(15) . . ?
C12 Ru3 C13 62.14(16) . . ?
C010 Ru3 C15 151.35(19) . . ?
C1 Ru3 C15 118.62(17) . . ?
C11 Ru3 C15 61.74(17) . . ?
C12 Ru3 C15 36.91(18) . . ?
C13 Ru3 C15 61.22(16) . . ?
C010 Ru3 C14 142.15(17) . . ?
C1 Ru3 C14 90.80(16) . . ?
C11 Ru3 C14 61.27(15) . . ?
C12 Ru3 C14 60.68(17) . . ?
C13 Ru3 C14 36.50(16) . . ?
C15 Ru3 C14 35.68(17) . . ?
C010 Ru3 S5 94.56(13) . . ?
C1 Ru3 S5 103.61(12) . . ?
C11 Ru3 S5 126.66(13) . . ?
C12 Ru3 S5 93.79(12) . . ?
C13 Ru3 S5 153.09(11) . . ?
C15 Ru3 S5 92.49(12) . . ?
C14 Ru3 S5 122.63(12) . . ?
C010 Ru3 W1 95.45(13) . . ?
C1 Ru3 W1 47.83(11) . . ?
C11 Ru3 W1 171.64(11) . . ?
C12 Ru3 W1 139.72(14) . . ?
C13 Ru3 W1 135.87(11) . . ?
C15 Ru3 W1 111.42(12) . . ?
C14 Ru3 W1 110.40(11) . . ?
S5 Ru3 W1 56.12(2) . . ?
C01 S4 Ru2 106.64(15) . . ?
C01 S4 W1 91.59(13) . . ?
Ru2 S4 W1 72.13(3) . . ?
C01 S5 Ru3 107.64(15) . . ?
C01 S5 W1 91.43(13) . . ?
Ru3 S5 W1 72.04(3) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_Rucr
_database_code_depnum_ccdc_archive 'CCDC 2284296'
loop_
_audit_author_name
_audit_author_address
'V. Ramkumar'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H33 B Cr O4 Ru2 S2'
_chemical_formula_weight         726.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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/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                   8.5698(6)
_cell_length_b                   17.7351(15)
_cell_length_c                   18.3033(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.914(4)
_cell_angle_gamma                90
_cell_volume                     2775.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4957
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.42

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.639
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.815
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18867
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4821
_reflns_number_gt                3762
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0578P)²+58.3935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4821
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.2132
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.230(2) 0.5216(10) 0.1283(9) 0.060(5) Uani 1 1 d . . . . .
C2 C 0.082(2) 0.4985(9) 0.1432(9) 0.055(4) Uani 1 1 d . . . . .
C3 C -0.0276(19) 0.5443(11) 0.1053(10) 0.064(5) Uani 1 1 d . . . . .
C4 C 0.060(2) 0.6004(9) 0.0641(8) 0.055(4) Uani 1 1 d . . . . .
C5 C 0.2183(19) 0.5821(9) 0.0796(7) 0.047(4) Uani 1 1 d . . . . .
C6 C 0.382(2) 0.4810(12) 0.1520(11) 0.088(7) Uani 1 1 d . . . . .
H6A H 0.3745 0.4598 0.1999 0.133 Uiso 1 1 calc R U . . .
H6B H 0.4675 0.5162 0.1532 0.133 Uiso 1 1 calc R U . . .
H6C H 0.4004 0.4414 0.1179 0.133 Uiso 1 1 calc R U . . .
C7 C 0.046(4) 0.4284(10) 0.1863(13) 0.135(13) Uani 1 1 d . . . . .
H7A H 0.0753 0.3844 0.1598 0.202 Uiso 1 1 calc R U . . .
H7B H -0.0637 0.4267 0.1934 0.202 Uiso 1 1 calc R U . . .
H7C H 0.1042 0.4296 0.2331 0.202 Uiso 1 1 calc R U . . .
C8 C -0.205(3) 0.532(2) 0.0987(17) 0.169(17) Uani 1 1 d . . . . .
H8A H -0.2305 0.4935 0.0629 0.253 Uiso 1 1 calc R U . . .
H8B H -0.2566 0.5780 0.0839 0.253 Uiso 1 1 calc R U . . .
H8C H -0.2394 0.5163 0.1452 0.253 Uiso 1 1 calc R U . . .
C9 C -0.021(4) 0.6529(14) 0.0118(10) 0.135(13) Uani 1 1 d . . . . .
H9A H 0.0470 0.6943 0.0024 0.203 Uiso 1 1 calc R U . . .
H9B H -0.1137 0.6716 0.0321 0.203 Uiso 1 1 calc R U . . .
H9C H -0.0489 0.6269 -0.0332 0.203 Uiso 1 1 calc R U . . .
C10 C 0.350(2) 0.6176(12) 0.0449(10) 0.088(7) Uani 1 1 d . . . . .
H10A H 0.4293 0.6315 0.0820 0.132 Uiso 1 1 calc R U . . .
H10B H 0.3136 0.6618 0.0187 0.132 Uiso 1 1 calc R U . . .
H10C H 0.3925 0.5826 0.0116 0.132 Uiso 1 1 calc R U . . .
C11 C 0.180(2) 0.5298(9) 0.4063(7) 0.052(4) Uani 1 1 d . . . . .
C12 C 0.2052(19) 0.5997(9) 0.4452(7) 0.048(4) Uani 1 1 d . . . . .
C13 C 0.0618(19) 0.6338(9) 0.4507(7) 0.048(4) Uani 1 1 d . . . . .
C14 C -0.055(2) 0.5902(12) 0.4173(9) 0.065(5) Uani 1 1 d . . . . .
C15 C 0.021(2) 0.5263(11) 0.3899(9) 0.068(5) Uani 1 1 d . . . . .
C16 C -0.063(3) 0.4542(13) 0.3618(11) 0.122(11) Uani 1 1 d . . . . .
H16A H -0.1039 0.4278 0.4023 0.182 Uiso 1 1 calc R U . . .
H16B H 0.0091 0.4223 0.3386 0.182 Uiso 1 1 calc R U . . .
H16C H -0.1480 0.4674 0.3271 0.182 Uiso 1 1 calc R U . . .
C17 C 0.303(3) 0.4725(12) 0.3890(12) 0.113(10) Uani 1 1 d . . . . .
H17A H 0.2835 0.4552 0.3395 0.169 Uiso 1 1 calc R U . . .
H17B H 0.2989 0.4306 0.4219 0.169 Uiso 1 1 calc R U . . .
H17C H 0.4045 0.4955 0.3946 0.169 Uiso 1 1 calc R U . . .
C18 C 0.366(2) 0.6251(13) 0.4758(11) 0.090(7) Uani 1 1 d . . . . .
H18A H 0.3697 0.6792 0.4768 0.135 Uiso 1 1 calc R U . . .
H18B H 0.4438 0.6063 0.4453 0.135 Uiso 1 1 calc R U . . .
H18C H 0.3851 0.6058 0.5245 0.135 Uiso 1 1 calc R U . . .
C19 C 0.046(3) 0.7062(15) 0.4950(10) 0.115(10) Uani 1 1 d . . . . .
H19A H 0.1092 0.7451 0.4755 0.173 Uiso 1 1 calc R U . . .
H19B H 0.0804 0.6971 0.5452 0.173 Uiso 1 1 calc R U . . .
H19C H -0.0614 0.7219 0.4920 0.173 Uiso 1 1 calc R U . . .
C20 C -0.229(2) 0.5993(19) 0.4173(13) 0.136(13) Uani 1 1 d . . . . .
H20A H -0.2742 0.5534 0.4341 0.204 Uiso 1 1 calc R U . . .
H20B H -0.2713 0.6102 0.3686 0.204 Uiso 1 1 calc R U . . .
H20C H -0.2527 0.6399 0.4494 0.204 Uiso 1 1 calc R U . . .
B1 B -0.0671(18) 0.6166(9) 0.2533(8) 0.037(3) Uani 1 1 d . . . . .
H21 H -0.1629 0.5863 0.2520 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3685(19) 0.7283(9) 0.2851(9) 0.057(4) Uani 1 1 d . . . . .
H22A H 0.3825 0.7565 0.2406 0.069 Uiso 1 1 calc R U . . .
H22B H 0.4593 0.7353 0.3190 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1332(18) 0.7298(8) 0.1627(7) 0.046(4) Uani 1 1 d . . . . .
C24 C -0.154(2) 0.7679(10) 0.3185(9) 0.060(4) Uani 1 1 d . . . . .
C25 C -0.058(2) 0.8287(11) 0.2043(10) 0.063(5) Uani 1 1 d . . . . .
C26 C -0.217(2) 0.7090(9) 0.1970(8) 0.054(4) Uani 1 1 d . . . . .
Cr1 Cr -0.0332(3) 0.73547(12) 0.24657(11) 0.0354(5) Uani 1 1 d . . . . .
O1 O 0.1875(15) 0.7681(6) 0.1209(7) 0.069(3) Uani 1 1 d . . . . .
O2 O -0.2407(19) 0.7913(10) 0.3603(8) 0.108(6) Uani 1 1 d . . . . .
O3 O -0.0815(18) 0.8875(8) 0.1749(9) 0.099(5) Uani 1 1 d . . . . .
O4 O -0.3386(15) 0.6973(9) 0.1671(8) 0.085(4) Uani 1 1 d . . . . .
Ru1 Ru 0.12042(12) 0.61768(6) 0.18289(5) 0.0305(3) Uani 1 1 d . . . . .
Ru2 Ru 0.11508(12) 0.62822(6) 0.33425(5) 0.0309(3) Uani 1 1 d . . . . .
S1 S 0.3322(4) 0.62983(19) 0.2661(2) 0.0392(8) Uani 1 1 d . . . . .
S2 S 0.1862(5) 0.7553(2) 0.3266(2) 0.0465(9) Uani 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
C1 C2 1.37(2) . ?
C1 C5 1.39(2) . ?
C1 C6 1.53(2) . ?
C1 Ru1 2.217(14) . ?
C2 C3 1.39(3) . ?
C2 C7 1.52(2) . ?
C2 Ru1 2.252(14) . ?
C3 C4 1.48(2) . ?
C3 C8 1.53(3) . ?
C3 Ru1 2.252(14) . ?
C4 C5 1.40(2) . ?
C4 C9 1.48(2) . ?
C4 Ru1 2.220(14) . ?
C5 C10 1.47(2) . ?
C5 Ru1 2.212(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.38(3) . ?
C11 C12 1.44(2) . ?
C11 C17 1.51(3) . ?
C11 Ru2 2.235(13) . ?
C12 C13 1.38(2) . ?
C12 C18 1.52(2) . ?
C12 Ru2 2.182(13) . ?
C13 C14 1.37(2) . ?
C13 C19 1.53(3) . ?
C13 Ru2 2.213(13) . ?
C14 C15 1.41(3) . ?
C14 C20 1.50(2) . ?
C14 Ru2 2.276(15) . ?
C15 C16 1.54(3) . ?
C15 Ru2 2.252(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 Ru2 2.088(16) . ?
B1 Ru1 2.127(15) . ?
B1 Cr1 2.133(17) . ?
B1 H21 0.9800 . ?
C22 S1 1.803(16) . ?
C22 S2 1.846(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O1 1.146(16) . ?
C23 Ru1 2.026(15) . ?
C23 Cr1 2.168(13) . ?
C24 O2 1.178(19) . ?
C24 Cr1 1.823(16) . ?
C25 O3 1.18(2) . ?
C25 Cr1 1.832(19) . ?
C26 O4 1.17(2) . ?
C26 Cr1 1.822(18) . ?
Cr1 S2 2.330(4) . ?
Cr1 Ru2 2.744(2) . ?
Cr1 Ru1 2.769(2) . ?
Ru1 S1 2.299(4) . ?
Ru1 Ru2 2.7802(14) . ?
Ru2 S1 2.310(3) . ?
Ru2 S2 2.342(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
_geom_angle_publ_flag
C2 C1 C5 109.2(15) . . ?
C2 C1 C6 125.6(19) . . ?
C5 C1 C6 124.6(18) . . ?
C2 C1 Ru1 73.5(9) . . ?
C5 C1 Ru1 71.5(8) . . ?
C6 C1 Ru1 127.9(11) . . ?
C1 C2 C3 109.2(15) . . ?
C1 C2 C7 125(2) . . ?
C3 C2 C7 125.6(19) . . ?
C1 C2 Ru1 70.7(8) . . ?
C3 C2 Ru1 72.0(9) . . ?
C7 C2 Ru1 129.2(12) . . ?
C2 C3 C4 107.1(13) . . ?
C2 C3 C8 126(2) . . ?
C4 C3 C8 126(2) . . ?
C2 C3 Ru1 72.0(9) . . ?
C4 C3 Ru1 69.5(8) . . ?
C8 C3 Ru1 130.2(12) . . ?
C5 C4 C9 133(2) . . ?
C5 C4 C3 105.0(13) . . ?
C9 C4 C3 121(2) . . ?
C5 C4 Ru1 71.3(8) . . ?
C9 C4 Ru1 128.0(12) . . ?
C3 C4 Ru1 71.8(8) . . ?
C1 C5 C4 109.5(14) . . ?
C1 C5 C10 125.5(18) . . ?
C4 C5 C10 124.9(17) . . ?
C1 C5 Ru1 71.8(8) . . ?
C4 C5 Ru1 71.9(8) . . ?
C10 C5 Ru1 126.3(11) . . ?
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 . . ?
C15 C11 C12 105.0(15) . . ?
C15 C11 C17 128.2(19) . . ?
C12 C11 C17 126.8(19) . . ?
C15 C11 Ru2 72.8(9) . . ?
C12 C11 Ru2 69.0(7) . . ?
C17 C11 Ru2 123.4(11) . . ?
C13 C12 C11 108.1(14) . . ?
C13 C12 C18 129.2(17) . . ?
C11 C12 C18 122.7(16) . . ?
C13 C12 Ru2 72.9(8) . . ?
C11 C12 Ru2 73.0(8) . . ?
C18 C12 Ru2 122.0(11) . . ?
C14 C13 C12 110.1(15) . . ?
C14 C13 C19 128.4(18) . . ?
C12 C13 C19 121.2(17) . . ?
C14 C13 Ru2 74.7(8) . . ?
C12 C13 Ru2 70.5(8) . . ?
C19 C13 Ru2 125.4(12) . . ?
C13 C14 C15 105.9(15) . . ?
C13 C14 C20 129(2) . . ?
C15 C14 C20 124(2) . . ?
C13 C14 Ru2 69.7(9) . . ?
C15 C14 Ru2 70.9(9) . . ?
C20 C14 Ru2 130.5(12) . . ?
C11 C15 C14 110.9(16) . . ?
C11 C15 C16 123(2) . . ?
C14 C15 C16 125(2) . . ?
C11 C15 Ru2 71.4(9) . . ?
C14 C15 Ru2 72.7(10) . . ?
C16 C15 Ru2 133.7(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Ru2 B1 Ru1 82.5(6) . . ?
Ru2 B1 Cr1 81.1(6) . . ?
Ru1 B1 Cr1 81.1(6) . . ?
Ru2 B1 H21 131.0 . . ?
Ru1 B1 H21 131.0 . . ?
Cr1 B1 H21 131.0 . . ?
S1 C22 S2 101.0(7) . . ?
S1 C22 H22A 111.6 . . ?
S2 C22 H22A 111.6 . . ?
S1 C22 H22B 111.6 . . ?
S2 C22 H22B 111.6 . . ?
H22A C22 H22B 109.4 . . ?
O1 C23 Ru1 137.2(12) . . ?
O1 C23 Cr1 139.6(12) . . ?
Ru1 C23 Cr1 82.5(5) . . ?
O2 C24 Cr1 174.2(16) . . ?
O3 C25 Cr1 176.5(17) . . ?
O4 C26 Cr1 174.7(15) . . ?
C26 Cr1 C24 85.8(7) . . ?
C26 Cr1 C25 87.1(8) . . ?
C24 Cr1 C25 88.0(8) . . ?
C26 Cr1 B1 70.0(7) . . ?
C24 Cr1 B1 100.6(7) . . ?
C25 Cr1 B1 154.7(7) . . ?
C26 Cr1 C23 102.9(7) . . ?
C24 Cr1 C23 163.7(7) . . ?
C25 Cr1 C23 78.9(7) . . ?
B1 Cr1 C23 95.4(6) . . ?
C26 Cr1 S2 169.6(5) . . ?
C24 Cr1 S2 88.4(6) . . ?
C25 Cr1 S2 101.3(6) . . ?
B1 Cr1 S2 102.7(4) . . ?
C23 Cr1 S2 84.9(4) . . ?
C26 Cr1 Ru2 117.5(5) . . ?
C24 Cr1 Ru2 93.4(5) . . ?
C25 Cr1 Ru2 155.4(6) . . ?
B1 Cr1 Ru2 48.7(4) . . ?
C23 Cr1 Ru2 94.6(4) . . ?
S2 Cr1 Ru2 54.23(10) . . ?
C26 Cr1 Ru1 90.9(5) . . ?
C24 Cr1 Ru1 148.4(6) . . ?
C25 Cr1 Ru1 123.3(6) . . ?
B1 Cr1 Ru1 49.4(4) . . ?
C23 Cr1 Ru1 46.5(4) . . ?
S2 Cr1 Ru1 89.54(11) . . ?
Ru2 Cr1 Ru1 60.57(5) . . ?
C23 Ru1 B1 99.9(6) . . ?
C23 Ru1 C5 95.5(5) . . ?
B1 Ru1 C5 149.4(6) . . ?
C23 Ru1 C1 130.0(6) . . ?
B1 Ru1 C1 128.8(7) . . ?
C5 Ru1 C1 36.7(6) . . ?
C23 Ru1 C4 88.2(6) . . ?
B1 Ru1 C4 117.2(6) . . ?
C5 Ru1 C4 36.9(6) . . ?
C1 Ru1 C4 61.9(6) . . ?
C23 Ru1 C3 119.1(7) . . ?
B1 Ru1 C3 87.7(6) . . ?
C5 Ru1 C3 61.7(5) . . ?
C1 Ru1 C3 60.6(6) . . ?
C4 Ru1 C3 38.7(7) . . ?
C23 Ru1 C2 150.5(6) . . ?
B1 Ru1 C2 95.1(6) . . ?
C5 Ru1 C2 60.7(5) . . ?
C1 Ru1 C2 35.8(6) . . ?
C4 Ru1 C2 62.3(6) . . ?
C3 Ru1 C2 36.0(7) . . ?
C23 Ru1 S1 88.8(5) . . ?
B1 Ru1 S1 101.2(4) . . ?
C5 Ru1 S1 105.4(4) . . ?
C1 Ru1 S1 91.8(4) . . ?
C4 Ru1 S1 141.4(5) . . ?
C3 Ru1 S1 149.0(6) . . ?
C2 Ru1 S1 113.1(5) . . ?
C23 Ru1 Cr1 50.9(4) . . ?
B1 Ru1 Cr1 49.6(4) . . ?
C5 Ru1 Cr1 142.6(4) . . ?
C1 Ru1 Cr1 176.6(5) . . ?
C4 Ru1 Cr1 115.6(4) . . ?
C3 Ru1 Cr1 116.0(5) . . ?
C2 Ru1 Cr1 141.4(4) . . ?
S1 Ru1 Cr1 91.54(10) . . ?
C23 Ru1 Ru2 96.9(4) . . ?
B1 Ru1 Ru2 48.1(4) . . ?
C5 Ru1 Ru2 154.7(5) . . ?
C1 Ru1 Ru2 122.5(4) . . ?
C4 Ru1 Ru2 165.1(5) . . ?
C3 Ru1 Ru2 128.3(5) . . ?
C2 Ru1 Ru2 111.9(4) . . ?
S1 Ru1 Ru2 53.07(9) . . ?
Cr1 Ru1 Ru2 59.28(5) . . ?
B1 Ru2 C12 146.9(6) . . ?
B1 Ru2 C13 119.7(6) . . ?
C12 Ru2 C13 36.6(6) . . ?
B1 Ru2 C11 119.0(7) . . ?
C12 Ru2 C11 38.0(6) . . ?
C13 Ru2 C11 61.7(5) . . ?
B1 Ru2 C15 88.1(7) . . ?
C12 Ru2 C15 60.6(6) . . ?
C13 Ru2 C15 59.8(6) . . ?
C11 Ru2 C15 35.8(7) . . ?
B1 Ru2 C14 87.9(6) . . ?
C12 Ru2 C14 60.8(6) . . ?
C13 Ru2 C14 35.6(6) . . ?
C11 Ru2 C14 61.3(6) . . ?
C15 Ru2 C14 36.4(7) . . ?
B1 Ru2 S1 102.1(4) . . ?
C12 Ru2 S1 104.9(4) . . ?
C13 Ru2 S1 138.3(4) . . ?
C11 Ru2 S1 98.7(4) . . ?
C15 Ru2 S1 125.5(6) . . ?
C14 Ru2 S1 159.9(5) . . ?
B1 Ru2 S2 103.8(5) . . ?
C12 Ru2 S2 101.6(4) . . ?
C13 Ru2 S2 94.9(4) . . ?
C11 Ru2 S2 137.1(5) . . ?
C15 Ru2 S2 154.5(5) . . ?
C14 Ru2 S2 120.4(6) . . ?
S1 Ru2 S2 74.51(13) . . ?
B1 Ru2 Cr1 50.2(4) . . ?
C12 Ru2 Cr1 145.6(4) . . ?
C13 Ru2 Cr1 114.5(4) . . ?
C11 Ru2 Cr1 166.7(5) . . ?
C15 Ru2 Cr1 130.9(6) . . ?
C14 Ru2 Cr1 107.7(4) . . ?
S1 Ru2 Cr1 91.94(10) . . ?
S2 Ru2 Cr1 53.83(11) . . ?
B1 Ru2 Ru1 49.3(4) . . ?
C12 Ru2 Ru1 152.0(4) . . ?
C13 Ru2 Ru1 169.0(4) . . ?
C11 Ru2 Ru1 121.0(4) . . ?
C15 Ru2 Ru1 115.3(5) . . ?
C14 Ru2 Ru1 134.4(5) . . ?
S1 Ru2 Ru1 52.72(9) . . ?
S2 Ru2 Ru1 89.01(10) . . ?
Cr1 Ru2 Ru1 60.15(5) . . ?
C22 S1 Ru1 109.6(6) . . ?
C22 S1 Ru2 92.5(5) . . ?
Ru1 S1 Ru2 74.21(10) . . ?
C22 S2 Cr1 111.8(6) . . ?
C22 S2 Ru2 90.3(5) . . ?
Cr1 S2 Ru2 71.94(12) . . ?

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 -0.9(17) . . . . ?
C6 C1 C2 C3 -172.8(14) . . . . ?
Ru1 C1 C2 C3 62.0(11) . . . . ?
C5 C1 C2 C7 172.1(15) . . . . ?
C6 C1 C2 C7 0(3) . . . . ?
Ru1 C1 C2 C7 -124.9(17) . . . . ?
C5 C1 C2 Ru1 -63.0(10) . . . . ?
C6 C1 C2 Ru1 125.1(16) . . . . ?
C1 C2 C3 C4 -0.3(17) . . . . ?
C7 C2 C3 C4 -173.3(15) . . . . ?
Ru1 C2 C3 C4 61.0(9) . . . . ?
C1 C2 C3 C8 171.6(15) . . . . ?
C7 C2 C3 C8 -1(3) . . . . ?
Ru1 C2 C3 C8 -127.1(16) . . . . ?
C1 C2 C3 Ru1 -61.3(11) . . . . ?
C7 C2 C3 Ru1 125.8(16) . . . . ?
C2 C3 C4 C5 1.4(15) . . . . ?
C8 C3 C4 C5 -170.5(15) . . . . ?
Ru1 C3 C4 C5 64.0(10) . . . . ?
C2 C3 C4 C9 173.4(15) . . . . ?
C8 C3 C4 C9 2(2) . . . . ?
Ru1 C3 C4 C9 -124.0(15) . . . . ?
C2 C3 C4 Ru1 -62.6(10) . . . . ?
C8 C3 C4 Ru1 125.5(16) . . . . ?
C2 C1 C5 C4 1.9(17) . . . . ?
C6 C1 C5 C4 173.8(14) . . . . ?
Ru1 C1 C5 C4 -62.4(10) . . . . ?
C2 C1 C5 C10 -173.6(14) . . . . ?
C6 C1 C5 C10 -2(2) . . . . ?
Ru1 C1 C5 C10 122.1(15) . . . . ?
C2 C1 C5 Ru1 64.3(11) . . . . ?
C6 C1 C5 Ru1 -123.8(16) . . . . ?
C9 C4 C5 C1 -172.7(18) . . . . ?
C3 C4 C5 C1 -2.0(16) . . . . ?
Ru1 C4 C5 C1 62.4(10) . . . . ?
C9 C4 C5 C10 3(3) . . . . ?
C3 C4 C5 C10 173.6(14) . . . . ?
Ru1 C4 C5 C10 -122.1(15) . . . . ?
C9 C4 C5 Ru1 125(2) . . . . ?
C3 C4 C5 Ru1 -64.3(9) . . . . ?
C15 C11 C12 C13 0.6(15) . . . . ?
C17 C11 C12 C13 -178.4(15) . . . . ?
Ru2 C11 C12 C13 65.0(9) . . . . ?
C15 C11 C12 C18 178.1(14) . . . . ?
C17 C11 C12 C18 -1(2) . . . . ?
Ru2 C11 C12 C18 -117.5(15) . . . . ?
C15 C11 C12 Ru2 -64.4(10) . . . . ?
C17 C11 C12 Ru2 116.6(15) . . . . ?
C11 C12 C13 C14 -0.4(16) . . . . ?
C18 C12 C13 C14 -177.7(15) . . . . ?
Ru2 C12 C13 C14 64.7(10) . . . . ?
C11 C12 C13 C19 174.6(14) . . . . ?
C18 C12 C13 C19 -3(2) . . . . ?
Ru2 C12 C13 C19 -120.3(15) . . . . ?
C11 C12 C13 Ru2 -65.1(9) . . . . ?
C18 C12 C13 Ru2 117.6(16) . . . . ?
C12 C13 C14 C15 0.0(17) . . . . ?
C19 C13 C14 C15 -174.5(16) . . . . ?
Ru2 C13 C14 C15 62.1(10) . . . . ?
C12 C13 C14 C20 171.7(17) . . . . ?
C19 C13 C14 C20 -3(3) . . . . ?
Ru2 C13 C14 C20 -126.3(18) . . . . ?
C12 C13 C14 Ru2 -62.0(10) . . . . ?
C19 C13 C14 Ru2 123.4(17) . . . . ?
C12 C11 C15 C14 -0.6(16) . . . . ?
C17 C11 C15 C14 178.3(15) . . . . ?
Ru2 C11 C15 C14 -62.4(11) . . . . ?
C12 C11 C15 C16 -167.6(14) . . . . ?
C17 C11 C15 C16 11(3) . . . . ?
Ru2 C11 C15 C16 130.6(15) . . . . ?
C12 C11 C15 Ru2 61.8(9) . . . . ?
C17 C11 C15 Ru2 -119.2(16) . . . . ?
C13 C14 C15 C11 0.4(17) . . . . ?
C20 C14 C15 C11 -171.8(15) . . . . ?
Ru2 C14 C15 C11 61.6(11) . . . . ?
C13 C14 C15 C16 167.1(15) . . . . ?
C20 C14 C15 C16 -5(3) . . . . ?
Ru2 C14 C15 C16 -131.7(17) . . . . ?
C13 C14 C15 Ru2 -61.3(10) . . . . ?
C20 C14 C15 Ru2 126.6(16) . . . . ?
S2 C22 S1 Ru1 63.0(8) . . . . ?
S2 C22 S1 Ru2 -11.1(7) . . . . ?
S1 C22 S2 Cr1 -59.7(9) . . . . ?
S1 C22 S2 Ru2 10.9(7) . . . . ?

_refine_diff_density_max         3.123
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.197


# start Validation Reply Form
_vrf_PLAT342_Rucr                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.024 Ang.  
RESPONSE: : Limited data quality for challenging crystals and 
a consequence of high thermal disorder.This alert could have been avoided
if the data was subjected to liquid nitrogen.
;
_vrf_PLAT934_Rucr                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check 
RESPONSE: A consequence of weak crystallinity of the sample. 
Different weighting scheme of SHELX and PLATON also can lead 
to some differences.

;
_vrf_PLAT971_Rucr                
;
PROBLEM: Check Calcd Resid. Dens.  0.96Ang From Ru2             3.34 eA-3  
RESPONSE:This alert is due to the heavy atom Ru corresponding to 
this residual density peak. It can be consequence of thermal 
restraints in the refinement.

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2288520'
loop_
_audit_author_name
_audit_author_address
'Dr. P. K. SUDHADEVI ANTHARJANAM'
;Sophisticated Analytical Instrument Facility, IIT Madras
India
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 B2 Cr O4 Ru2 S2'
_chemical_formula_sum            'C25 H34 B2 Cr O4 Ru2 S2'
_chemical_formula_weight         738.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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/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                   8.5920(6)
_cell_length_b                   18.6905(14)
_cell_length_c                   17.8208(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.800(3)
_cell_angle_gamma                90
_cell_volume                     2841.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    9451
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.64
_exptl_crystal_description       plate
_exptl_crystal_colour            brown

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.601
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.910

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99775
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.547
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4999
_reflns_number_gt                4521
_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'

_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)+(0.0182P)²+20.1302P] 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         4999
_refine_ls_number_parameters     333
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_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
Cr1 Cr 0.49979(12) 0.24663(5) 0.24192(6) 0.0359(2) Uani 1 1 d . . . . .
Ru1 Ru 0.57830(6) 0.37136(3) 0.32488(3) 0.03176(14) Uani 1 1 d . . . . .
Ru2 Ru 0.62484(5) 0.36290(2) 0.17286(3) 0.02802(13) Uani 1 1 d . . . . .
C1 C 0.5612(12) 0.4862(4) 0.3666(5) 0.066(2) Uani 1 1 d . . . . .
C2 C 0.4094(11) 0.4548(5) 0.3610(5) 0.067(2) Uani 1 1 d . . . . .
C3 C 0.2583(14) 0.4849(7) 0.3209(7) 0.127(5) Uani 1 1 d . . . . .
H3A H 0.281481 0.524896 0.290336 0.190 Uiso 1 1 calc R U . . .
H3B H 0.205421 0.448614 0.289423 0.190 Uiso 1 1 calc R U . . .
H3C H 0.192197 0.500293 0.357665 0.190 Uiso 1 1 calc R U . . .
C4 C 0.4159(10) 0.3958(4) 0.4103(5) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.5663(12) 0.3916(5) 0.4482(4) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.6574(10) 0.4458(5) 0.4206(5) 0.069(3) Uani 1 1 d . . . . .
C7 C 0.8261(13) 0.4630(8) 0.4500(7) 0.130(6) Uani 1 1 d . . . . .
H7A H 0.861964 0.502205 0.421741 0.195 Uiso 1 1 calc R U . . .
H7B H 0.832618 0.475959 0.502427 0.195 Uiso 1 1 calc R U . . .
H7C H 0.890598 0.421845 0.444524 0.195 Uiso 1 1 calc R U . . .
C8 C 0.6199(19) 0.3444(7) 0.5156(5) 0.129(5) Uani 1 1 d . . . . .
H8A H 0.729650 0.351965 0.530743 0.194 Uiso 1 1 calc R U . . .
H8B H 0.561805 0.356210 0.556684 0.194 Uiso 1 1 calc R U . . .
H8C H 0.602257 0.295124 0.501906 0.194 Uiso 1 1 calc R U . . .
C9 C 0.2765(14) 0.3522(6) 0.4277(7) 0.120(5) Uani 1 1 d . . . . .
H9A H 0.186269 0.365162 0.393352 0.180 Uiso 1 1 calc R U . . .
H9B H 0.298470 0.302256 0.422126 0.180 Uiso 1 1 calc R U . . .
H9C H 0.256248 0.361517 0.478596 0.180 Uiso 1 1 calc R U . . .
C10 C 0.6029(19) 0.5567(5) 0.3338(7) 0.133(6) Uani 1 1 d . . . . .
H10A H 0.517271 0.572957 0.298449 0.200 Uiso 1 1 calc R U . . .
H10B H 0.623535 0.591213 0.373681 0.200 Uiso 1 1 calc R U . . .
H10C H 0.694623 0.551016 0.308436 0.200 Uiso 1 1 calc R U . . .
C11 C 0.7381(8) 0.3956(4) 0.0727(4) 0.0469(17) Uani 1 1 d . . . . .
C12 C 0.5865(8) 0.3674(4) 0.0463(4) 0.0466(16) Uani 1 1 d . . . . .
C13 C 0.4740(8) 0.4124(4) 0.0731(4) 0.0505(18) Uani 1 1 d . . . . .
C14 C 0.5521(10) 0.4683(4) 0.1140(4) 0.0530(19) Uani 1 1 d . . . . .
C15 C 0.7170(9) 0.4579(4) 0.1148(4) 0.0519(18) Uani 1 1 d . . . . .
C16 C 0.8463(13) 0.5070(5) 0.1482(6) 0.095(4) Uani 1 1 d . . . . .
H16A H 0.802066 0.545578 0.174271 0.142 Uiso 1 1 calc R U . . .
H16B H 0.918402 0.480689 0.183148 0.142 Uiso 1 1 calc R U . . .
H16C H 0.900608 0.525947 0.108560 0.142 Uiso 1 1 calc R U . . .
C17 C 0.4746(16) 0.5338(5) 0.1401(6) 0.109(4) Uani 1 1 d . . . . .
H17A H 0.552071 0.564302 0.166918 0.164 Uiso 1 1 calc R U . . .
H17B H 0.423153 0.558925 0.097128 0.164 Uiso 1 1 calc R U . . .
H17C H 0.398742 0.520273 0.172926 0.164 Uiso 1 1 calc R U . . .
C18 C 0.3011(9) 0.4075(7) 0.0500(5) 0.093(4) Uani 1 1 d . . . . .
H18A H 0.277727 0.363858 0.022492 0.140 Uiso 1 1 calc R U . . .
H18B H 0.247127 0.407874 0.094181 0.140 Uiso 1 1 calc R U . . .
H18C H 0.267466 0.447537 0.018444 0.140 Uiso 1 1 calc R U . . .
C19 C 0.5523(13) 0.3058(5) -0.0076(5) 0.086(3) Uani 1 1 d . . . . .
H19A H 0.648961 0.283727 -0.017072 0.129 Uiso 1 1 calc R U . . .
H19B H 0.488008 0.271357 0.014147 0.129 Uiso 1 1 calc R U . . .
H19C H 0.498171 0.323118 -0.054322 0.129 Uiso 1 1 calc R U . . .
C20 C 0.8922(10) 0.3680(6) 0.0517(6) 0.091(3) Uani 1 1 d . . . . .
H20A H 0.874545 0.324704 0.022975 0.137 Uiso 1 1 calc R U . . .
H20B H 0.938314 0.403244 0.022013 0.137 Uiso 1 1 calc R U . . .
H20C H 0.961682 0.358420 0.096854 0.137 Uiso 1 1 calc R U . . .
C21 C 0.6728(8) 0.2635(4) 0.1578(4) 0.0440(15) Uani 1 1 d . . . . .
C22 C 0.3027(9) 0.2606(4) 0.1927(5) 0.0566(19) Uani 1 1 d . . . . .
C23 C 0.4906(9) 0.1636(5) 0.1855(5) 0.068(2) Uani 1 1 d . . . . .
C24 C 0.3861(12) 0.1999(5) 0.3070(5) 0.077(3) Uani 1 1 d . . . . .
O1 O 0.7418(7) 0.2230(3) 0.1243(3) 0.0701(16) Uani 1 1 d . . . . .
O2 O 0.1749(7) 0.2604(4) 0.1627(5) 0.095(2) Uani 1 1 d . . . . .
O3 O 0.4847(9) 0.1122(4) 0.1502(5) 0.119(3) Uani 1 1 d . . . . .
O4 O 0.3005(12) 0.1703(5) 0.3427(4) 0.137(4) Uani 1 1 d . . . . .
S1 S 0.81220(17) 0.36521(9) 0.27687(9) 0.0392(4) Uani 1 1 d . . . . .
B1 B 0.4168(8) 0.3560(4) 0.2293(4) 0.0342(15) Uani 1 1 d D . . . .
S2 S 0.7495(3) 0.20886(11) 0.31188(14) 0.0680(6) Uani 1 1 d . . . . .
C25 C 0.8932(8) 0.2746(4) 0.2929(5) 0.059(2) Uani 1 1 d . . . . .
H25A H 0.940699 0.259865 0.248608 0.071 Uiso 1 1 calc R U . . .
H25B H 0.975243 0.275972 0.335239 0.071 Uiso 1 1 calc R U . . .
B2 B 0.6066(12) 0.2668(5) 0.3592(5) 0.057(2) Uani 1 1 d D . . . .
H2 H 0.623(9) 0.243(4) 0.416(2) 0.069 Uiso 1 1 d D U . . .
H1 H 0.299(4) 0.378(4) 0.214(4) 0.06(2) Uiso 1 1 d 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
Cr1 C24 1.826(8) . ?
Cr1 C22 1.831(8) . ?
Cr1 C23 1.845(8) . ?
Cr1 B1 2.168(7) . ?
Cr1 B2 2.213(8) . ?
Cr1 C21 2.255(7) . ?
Cr1 S2 2.454(2) . ?
Cr1 Ru2 2.7759(11) . ?
Cr1 Ru1 2.8000(11) . ?
Ru1 B2 2.053(9) . ?
Ru1 B1 2.086(7) . ?
Ru1 C4 2.230(7) . ?
Ru1 C6 2.242(7) . ?
Ru1 C5 2.244(7) . ?
Ru1 C2 2.275(7) . ?
Ru1 S1 2.2783(17) . ?
Ru1 C1 2.282(7) . ?
Ru1 Ru2 2.7893(7) . ?
Ru2 C21 1.930(7) . ?
Ru2 B1 2.156(7) . ?
Ru2 C11 2.217(6) . ?
Ru2 C12 2.243(6) . ?
Ru2 C15 2.246(7) . ?
Ru2 C13 2.269(6) . ?
Ru2 C14 2.283(6) . ?
Ru2 S1 2.3070(16) . ?
C1 C6 1.411(13) . ?
C1 C2 1.423(12) . ?
C1 C10 1.502(12) . ?
C2 C4 1.407(12) . ?
C2 C3 1.514(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.387(12) . ?
C4 C9 1.511(11) . ?
C5 C6 1.404(12) . ?
C5 C8 1.518(13) . ?
C6 C7 1.517(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.407(10) . ?
C11 C12 1.432(10) . ?
C11 C20 1.509(10) . ?
C12 C13 1.407(10) . ?
C12 C19 1.505(11) . ?
C13 C14 1.399(11) . ?
C13 C18 1.497(10) . ?
C14 C15 1.429(11) . ?
C14 C17 1.494(11) . ?
C15 C16 1.508(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.166(8) . ?
C22 O2 1.163(9) . ?
C23 O3 1.147(10) . ?
C24 O4 1.166(10) . ?
S1 C25 1.841(7) . ?
B1 H1 1.10(2) . ?
S2 C25 1.802(8) . ?
S2 B2 1.908(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
B2 H2 1.10(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
C24 Cr1 C22 80.7(4) . . ?
C24 Cr1 C23 87.3(4) . . ?
C22 Cr1 C23 83.2(4) . . ?
C24 Cr1 B1 108.9(4) . . ?
C22 Cr1 B1 62.7(3) . . ?
C23 Cr1 B1 138.1(4) . . ?
C24 Cr1 B2 71.0(4) . . ?
C22 Cr1 B2 133.2(4) . . ?
C23 Cr1 B2 130.1(4) . . ?
B1 Cr1 B2 91.8(3) . . ?
C24 Cr1 C21 159.1(4) . . ?
C22 Cr1 C21 107.9(3) . . ?
C23 Cr1 C21 75.2(3) . . ?
B1 Cr1 C21 91.9(2) . . ?
B2 Cr1 C21 111.8(3) . . ?
C24 Cr1 S2 92.4(3) . . ?
C22 Cr1 S2 171.0(3) . . ?
C23 Cr1 S2 90.7(3) . . ?
B1 Cr1 S2 125.51(19) . . ?
B2 Cr1 S2 47.9(3) . . ?
C21 Cr1 S2 76.84(19) . . ?
C24 Cr1 Ru2 157.1(3) . . ?
C22 Cr1 Ru2 93.5(3) . . ?
C23 Cr1 Ru2 114.2(3) . . ?
B1 Cr1 Ru2 49.87(18) . . ?
B2 Cr1 Ru2 98.4(2) . . ?
C21 Cr1 Ru2 43.59(17) . . ?
S2 Cr1 Ru2 95.12(6) . . ?
C24 Cr1 Ru1 100.2(3) . . ?
C22 Cr1 Ru1 106.6(2) . . ?
C23 Cr1 Ru1 168.5(3) . . ?
B1 Cr1 Ru1 47.57(18) . . ?
B2 Cr1 Ru1 46.6(2) . . ?
C21 Cr1 Ru1 95.64(17) . . ?
S2 Cr1 Ru1 80.20(6) . . ?
Ru2 Cr1 Ru1 60.03(2) . . ?
B2 Ru1 B1 99.0(3) . . ?
B2 Ru1 C4 93.0(4) . . ?
B1 Ru1 C4 100.1(3) . . ?
B2 Ru1 C6 110.4(4) . . ?
B1 Ru1 C6 145.0(3) . . ?
C4 Ru1 C6 60.8(3) . . ?
B2 Ru1 C5 83.5(3) . . ?
B1 Ru1 C5 136.0(3) . . ?
C4 Ru1 C5 36.1(3) . . ?
C6 Ru1 C5 36.5(3) . . ?
B2 Ru1 C2 128.7(4) . . ?
B1 Ru1 C2 86.6(3) . . ?
C4 Ru1 C2 36.4(3) . . ?
C6 Ru1 C2 60.4(3) . . ?
C5 Ru1 C2 60.1(3) . . ?
B2 Ru1 S1 89.2(3) . . ?
B1 Ru1 S1 102.56(19) . . ?
C4 Ru1 S1 156.6(2) . . ?
C6 Ru1 S1 96.6(2) . . ?
C5 Ru1 S1 121.4(3) . . ?
C2 Ru1 S1 139.6(3) . . ?
B2 Ru1 C1 143.9(3) . . ?
B1 Ru1 C1 109.5(3) . . ?
C4 Ru1 C1 61.0(3) . . ?
C6 Ru1 C1 36.3(3) . . ?
C5 Ru1 C1 60.6(3) . . ?
C2 Ru1 C1 36.4(3) . . ?
S1 Ru1 C1 105.3(2) . . ?
B2 Ru1 Ru2 102.1(3) . . ?
B1 Ru1 Ru2 49.98(19) . . ?
C4 Ru1 Ru2 147.9(3) . . ?
C6 Ru1 Ru2 135.1(2) . . ?
C5 Ru1 Ru2 171.5(2) . . ?
C2 Ru1 Ru2 118.9(2) . . ?
S1 Ru1 Ru2 53.00(4) . . ?
C1 Ru1 Ru2 113.1(2) . . ?
B2 Ru1 Cr1 51.5(2) . . ?
B1 Ru1 Cr1 50.1(2) . . ?
C4 Ru1 Cr1 113.6(2) . . ?
C6 Ru1 Cr1 161.8(3) . . ?
C5 Ru1 Cr1 128.4(2) . . ?
C2 Ru1 Cr1 126.8(2) . . ?
S1 Ru1 Cr1 85.86(5) . . ?
C1 Ru1 Cr1 159.1(3) . . ?
Ru2 Ru1 Cr1 59.56(2) . . ?
C21 Ru2 B1 102.1(3) . . ?
C21 Ru2 C11 91.9(3) . . ?
B1 Ru2 C11 149.2(3) . . ?
C21 Ru2 C12 84.5(3) . . ?
B1 Ru2 C12 116.1(3) . . ?
C11 Ru2 C12 37.5(3) . . ?
C21 Ru2 C15 127.2(3) . . ?
B1 Ru2 C15 128.3(3) . . ?
C11 Ru2 C15 36.7(3) . . ?
C12 Ru2 C15 61.6(3) . . ?
C21 Ru2 C13 113.3(3) . . ?
B1 Ru2 C13 87.8(3) . . ?
C11 Ru2 C13 61.4(2) . . ?
C12 Ru2 C13 36.3(3) . . ?
C15 Ru2 C13 61.1(3) . . ?
C21 Ru2 C14 144.9(3) . . ?
B1 Ru2 C14 93.9(3) . . ?
C11 Ru2 C14 61.0(3) . . ?
C12 Ru2 C14 60.4(3) . . ?
C15 Ru2 C14 36.8(3) . . ?
C13 Ru2 C14 35.8(3) . . ?
C21 Ru2 S1 89.4(2) . . ?
B1 Ru2 S1 99.47(19) . . ?
C11 Ru2 S1 108.10(19) . . ?
C12 Ru2 S1 144.39(19) . . ?
C15 Ru2 S1 96.02(19) . . ?
C13 Ru2 S1 154.3(2) . . ?
C14 Ru2 S1 118.7(2) . . ?
C21 Ru2 Cr1 53.7(2) . . ?
B1 Ru2 Cr1 50.26(19) . . ?
C11 Ru2 Cr1 143.4(2) . . ?
C12 Ru2 Cr1 117.19(18) . . ?
C15 Ru2 Cr1 177.9(2) . . ?
C13 Ru2 Cr1 116.82(18) . . ?
C14 Ru2 Cr1 141.2(2) . . ?
S1 Ru2 Cr1 85.89(5) . . ?
C21 Ru2 Ru1 104.3(2) . . ?
B1 Ru2 Ru1 47.80(18) . . ?
C11 Ru2 Ru1 153.3(2) . . ?
C12 Ru2 Ru1 162.56(19) . . ?
C15 Ru2 Ru1 120.11(19) . . ?
C13 Ru2 Ru1 127.11(19) . . ?
C14 Ru2 Ru1 109.52(18) . . ?
S1 Ru2 Ru1 52.07(4) . . ?
Cr1 Ru2 Ru1 60.41(2) . . ?
C6 C1 C2 106.6(7) . . ?
C6 C1 C10 126.0(10) . . ?
C2 C1 C10 126.4(11) . . ?
C6 C1 Ru1 70.3(4) . . ?
C2 C1 Ru1 71.5(4) . . ?
C10 C1 Ru1 132.1(6) . . ?
C4 C2 C1 108.1(8) . . ?
C4 C2 C3 123.7(10) . . ?
C1 C2 C3 127.4(10) . . ?
C4 C2 Ru1 70.1(4) . . ?
C1 C2 Ru1 72.1(4) . . ?
C3 C2 Ru1 131.4(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 108.3(8) . . ?
C5 C4 C9 125.8(10) . . ?
C2 C4 C9 125.2(10) . . ?
C5 C4 Ru1 72.5(5) . . ?
C2 C4 Ru1 73.5(4) . . ?
C9 C4 Ru1 127.2(6) . . ?
C4 C5 C6 108.4(8) . . ?
C4 C5 C8 126.6(10) . . ?
C6 C5 C8 124.5(10) . . ?
C4 C5 Ru1 71.4(4) . . ?
C6 C5 Ru1 71.7(4) . . ?
C8 C5 Ru1 129.2(7) . . ?
C5 C6 C1 108.6(8) . . ?
C5 C6 C7 125.6(11) . . ?
C1 C6 C7 125.5(10) . . ?
C5 C6 Ru1 71.8(4) . . ?
C1 C6 Ru1 73.4(4) . . ?
C7 C6 Ru1 125.9(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 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 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.1(6) . . ?
C15 C11 C20 126.0(8) . . ?
C12 C11 C20 125.6(8) . . ?
C15 C11 Ru2 72.7(4) . . ?
C12 C11 Ru2 72.2(4) . . ?
C20 C11 Ru2 125.9(5) . . ?
C13 C12 C11 107.6(6) . . ?
C13 C12 C19 125.7(7) . . ?
C11 C12 C19 126.4(8) . . ?
C13 C12 Ru2 72.8(4) . . ?
C11 C12 Ru2 70.3(4) . . ?
C19 C12 Ru2 127.4(5) . . ?
C14 C13 C12 108.5(6) . . ?
C14 C13 C18 126.1(8) . . ?
C12 C13 C18 124.7(8) . . ?
C14 C13 Ru2 72.7(4) . . ?
C12 C13 Ru2 70.8(4) . . ?
C18 C13 Ru2 130.3(5) . . ?
C13 C14 C15 108.5(6) . . ?
C13 C14 C17 124.8(9) . . ?
C15 C14 C17 125.9(9) . . ?
C13 C14 Ru2 71.5(4) . . ?
C15 C14 Ru2 70.2(4) . . ?
C17 C14 Ru2 132.2(5) . . ?
C11 C15 C14 107.3(6) . . ?
C11 C15 C16 125.3(8) . . ?
C14 C15 C16 127.2(8) . . ?
C11 C15 Ru2 70.5(4) . . ?
C14 C15 Ru2 73.1(4) . . ?
C16 C15 Ru2 125.6(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 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 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Ru2 145.6(6) . . ?
O1 C21 Cr1 131.6(5) . . ?
Ru2 C21 Cr1 82.7(2) . . ?
O2 C22 Cr1 171.6(7) . . ?
O3 C23 Cr1 179.7(11) . . ?
O4 C24 Cr1 172.9(9) . . ?
C25 S1 Ru1 108.8(3) . . ?
C25 S1 Ru2 108.8(3) . . ?
Ru1 S1 Ru2 74.93(5) . . ?
Ru1 B1 Ru2 82.2(2) . . ?
Ru1 B1 Cr1 82.3(3) . . ?
Ru2 B1 Cr1 79.9(2) . . ?
Ru1 B1 H1 131(4) . . ?
Ru2 B1 H1 131(4) . . ?
Cr1 B1 H1 131(4) . . ?
C25 S2 B2 100.8(4) . . ?
C25 S2 Cr1 106.6(2) . . ?
B2 S2 Cr1 59.4(3) . . ?
S2 C25 S1 113.7(4) . . ?
S2 C25 H25A 108.8 . . ?
S1 C25 H25A 108.8 . . ?
S2 C25 H25B 108.8 . . ?
S1 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
S2 B2 Ru1 117.9(5) . . ?
S2 B2 Cr1 72.7(3) . . ?
Ru1 B2 Cr1 81.9(3) . . ?
S2 B2 H2 99(4) . . ?
Ru1 B2 H2 131(4) . . ?
Cr1 B2 H2 143(4) . . ?

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 C4 -0.8(8) . . . . ?
C10 C1 C2 C4 -169.6(8) . . . . ?
Ru1 C1 C2 C4 61.2(5) . . . . ?
C6 C1 C2 C3 169.2(8) . . . . ?
C10 C1 C2 C3 0.3(14) . . . . ?
Ru1 C1 C2 C3 -128.9(9) . . . . ?
C6 C1 C2 Ru1 -61.9(5) . . . . ?
C10 C1 C2 Ru1 129.2(8) . . . . ?
C1 C2 C4 C5 2.2(9) . . . . ?
C3 C2 C4 C5 -168.2(8) . . . . ?
Ru1 C2 C4 C5 64.6(5) . . . . ?
C1 C2 C4 C9 173.3(8) . . . . ?
C3 C2 C4 C9 2.9(13) . . . . ?
Ru1 C2 C4 C9 -124.3(8) . . . . ?
C1 C2 C4 Ru1 -62.4(5) . . . . ?
C3 C2 C4 Ru1 127.2(8) . . . . ?
C2 C4 C5 C6 -2.8(9) . . . . ?
C9 C4 C5 C6 -173.8(8) . . . . ?
Ru1 C4 C5 C6 62.6(6) . . . . ?
C2 C4 C5 C8 169.2(8) . . . . ?
C9 C4 C5 C8 -1.8(14) . . . . ?
Ru1 C4 C5 C8 -125.5(9) . . . . ?
C2 C4 C5 Ru1 -65.3(5) . . . . ?
C9 C4 C5 Ru1 123.7(8) . . . . ?
C4 C5 C6 C1 2.3(9) . . . . ?
C8 C5 C6 C1 -169.9(8) . . . . ?
Ru1 C5 C6 C1 64.7(5) . . . . ?
C4 C5 C6 C7 176.0(8) . . . . ?
C8 C5 C6 C7 3.8(14) . . . . ?
Ru1 C5 C6 C7 -121.6(9) . . . . ?
C4 C5 C6 Ru1 -62.4(5) . . . . ?
C8 C5 C6 Ru1 125.4(9) . . . . ?
C2 C1 C6 C5 -0.9(9) . . . . ?
C10 C1 C6 C5 168.0(8) . . . . ?
Ru1 C1 C6 C5 -63.7(5) . . . . ?
C2 C1 C6 C7 -174.7(8) . . . . ?
C10 C1 C6 C7 -5.8(14) . . . . ?
Ru1 C1 C6 C7 122.6(9) . . . . ?
C2 C1 C6 Ru1 62.8(5) . . . . ?
C10 C1 C6 Ru1 -128.3(8) . . . . ?
C15 C11 C12 C13 -0.6(7) . . . . ?
C20 C11 C12 C13 -174.4(7) . . . . ?
Ru2 C11 C12 C13 63.8(5) . . . . ?
C15 C11 C12 C19 173.1(7) . . . . ?
C20 C11 C12 C19 -0.7(12) . . . . ?
Ru2 C11 C12 C19 -122.5(7) . . . . ?
C15 C11 C12 Ru2 -64.3(5) . . . . ?
C20 C11 C12 Ru2 121.9(8) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C19 C12 C13 C14 -172.6(7) . . . . ?
Ru2 C12 C13 C14 63.3(5) . . . . ?
C11 C12 C13 C18 171.6(7) . . . . ?
C19 C12 C13 C18 -2.2(11) . . . . ?
Ru2 C12 C13 C18 -126.3(7) . . . . ?
C11 C12 C13 Ru2 -62.1(4) . . . . ?
C19 C12 C13 Ru2 124.1(7) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C18 C13 C14 C15 -171.6(7) . . . . ?
Ru2 C13 C14 C15 60.8(5) . . . . ?
C12 C13 C14 C17 168.7(7) . . . . ?
C18 C13 C14 C17 -1.5(12) . . . . ?
Ru2 C13 C14 C17 -129.1(7) . . . . ?
C12 C13 C14 Ru2 -62.1(5) . . . . ?
C18 C13 C14 Ru2 127.7(7) . . . . ?
C12 C11 C15 C14 -0.3(7) . . . . ?
C20 C11 C15 C14 173.5(7) . . . . ?
Ru2 C11 C15 C14 -64.3(5) . . . . ?
C12 C11 C15 C16 -175.5(7) . . . . ?
C20 C11 C15 C16 -1.8(12) . . . . ?
Ru2 C11 C15 C16 120.4(7) . . . . ?
C12 C11 C15 Ru2 64.0(4) . . . . ?
C20 C11 C15 Ru2 -122.2(8) . . . . ?
C13 C14 C15 C11 1.0(7) . . . . ?
C17 C14 C15 C11 -169.0(7) . . . . ?
Ru2 C14 C15 C11 62.6(4) . . . . ?
C13 C14 C15 C16 176.2(7) . . . . ?
C17 C14 C15 C16 6.2(12) . . . . ?
Ru2 C14 C15 C16 -122.2(7) . . . . ?
C13 C14 C15 Ru2 -61.6(5) . . . . ?
C17 C14 C15 Ru2 128.4(8) . . . . ?
B2 S2 C25 S1 -29.8(5) . . . . ?
Cr1 S2 C25 S1 31.3(5) . . . . ?
Ru1 S1 C25 S2 18.9(5) . . . . ?
Ru2 S1 C25 S2 -61.0(5) . . . . ?

_refine_diff_density_max         2.450
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_RuMoPink
_database_code_depnum_ccdc_archive 'CCDC 2311785'
loop_
_audit_author_name
_audit_author_address
'P. K. Sudhadevi Antharjanam'
;Sophisticated Analytical Instrument Facility, IIT Madras
India
;
_audit_update_record             
;
2023-12-03 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H32 Mo O6 Ru2 S2'
_chemical_formula_weight         814.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

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

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

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

_cell_length_a                   15.288(8)
_cell_length_b                   15.103(7)
_cell_length_c                   24.967(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5765(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9363
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.57
_exptl_crystal_description       Block
_exptl_crystal_colour            pink


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.647
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.850

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'

_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_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150205
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         26.651
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6051
_reflns_number_gt                4977
_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'

_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+14.5097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6051
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.66974(2) 0.70612(2) 0.52311(2) 0.02506(7) Uani 1 1 d . . . . .
Ru2 Ru 0.55995(2) 0.69447(2) 0.72632(2) 0.02605(7) Uani 1 1 d . . . . .
Mo1 Mo 0.61564(2) 0.76929(2) 0.62629(2) 0.02353(7) Uani 1 1 d . . . . .
S1 S 0.56319(6) 0.63500(6) 0.57679(3) 0.02922(19) Uani 1 1 d . . . . .
S2 S 0.67312(6) 0.63434(6) 0.67266(3) 0.02988(19) Uani 1 1 d . . . . .
C1 C 0.6125(3) 0.6579(3) 0.44681(15) 0.0473(11) Uani 1 1 d . . . . .
C2 C 0.5698(3) 0.7400(3) 0.45920(15) 0.0437(10) Uani 1 1 d . . . . .
C3 C 0.6333(3) 0.8069(3) 0.45826(14) 0.0366(9) Uani 1 1 d . . . . .
C4 C 0.7161(2) 0.7686(3) 0.44646(15) 0.0359(9) Uani 1 1 d . . . . .
C5 C 0.7022(3) 0.6758(3) 0.43838(15) 0.0438(10) Uani 1 1 d . . . . .
C6 C 0.7690(5) 0.6108(4) 0.4197(2) 0.092(2) Uani 1 1 d . . . . .
H6A H 0.824890 0.639435 0.417183 0.138 Uiso 1 1 calc R U . . .
H6B H 0.772492 0.562662 0.444685 0.138 Uiso 1 1 calc R U . . .
H6C H 0.752520 0.588478 0.385111 0.138 Uiso 1 1 calc R U . . .
C7 C 0.5667(5) 0.5698(4) 0.4406(2) 0.103(3) Uani 1 1 d . . . . .
H7A H 0.505785 0.576594 0.448893 0.154 Uiso 1 1 calc R U . . .
H7B H 0.573026 0.549323 0.404451 0.154 Uiso 1 1 calc R U . . .
H7C H 0.592381 0.527513 0.464684 0.154 Uiso 1 1 calc R U . . .
C8 C 0.4733(3) 0.7529(5) 0.4664(2) 0.085(2) Uani 1 1 d . . . . .
H8A H 0.444438 0.696447 0.465533 0.127 Uiso 1 1 calc R U . . .
H8B H 0.462433 0.780972 0.500274 0.127 Uiso 1 1 calc R U . . .
H8C H 0.451146 0.789556 0.438082 0.127 Uiso 1 1 calc R U . . .
C9 C 0.6178(4) 0.9045(3) 0.46376(19) 0.0713(17) Uani 1 1 d . . . . .
H9A H 0.672613 0.935287 0.461695 0.107 Uiso 1 1 calc R U . . .
H9B H 0.580128 0.924281 0.435407 0.107 Uiso 1 1 calc R U . . .
H9C H 0.590677 0.916417 0.497682 0.107 Uiso 1 1 calc R U . . .
C10 C 0.7991(3) 0.8184(4) 0.43702(19) 0.0699(16) Uani 1 1 d . . . . .
H10A H 0.845595 0.777429 0.429866 0.105 Uiso 1 1 calc R U . . .
H10B H 0.791809 0.857213 0.406874 0.105 Uiso 1 1 calc R U . . .
H10C H 0.813087 0.852715 0.468237 0.105 Uiso 1 1 calc R U . . .
C11 C 0.5856(3) 0.7894(3) 0.79537(14) 0.0389(9) Uani 1 1 d . . . . .
C12 C 0.5054(3) 0.7442(3) 0.80414(15) 0.0381(9) Uani 1 1 d . . . . .
C13 C 0.5246(3) 0.6512(3) 0.80901(14) 0.0386(9) Uani 1 1 d . . . . .
C14 C 0.6163(3) 0.6399(3) 0.80201(14) 0.0356(9) Uani 1 1 d . . . . .
C15 C 0.6547(3) 0.7260(3) 0.79335(14) 0.0372(9) Uani 1 1 d . . . . .
C16 C 0.7499(3) 0.7451(3) 0.78783(18) 0.0554(12) Uani 1 1 d . . . . .
H16A H 0.781935 0.690459 0.787534 0.083 Uiso 1 1 calc R U . . .
H16B H 0.760085 0.776394 0.754955 0.083 Uiso 1 1 calc R U . . .
H16C H 0.768887 0.780755 0.817457 0.083 Uiso 1 1 calc R U . . .
C17 C 0.6663(3) 0.5547(3) 0.80630(18) 0.0521(11) Uani 1 1 d . . . . .
H17A H 0.727187 0.565689 0.799743 0.078 Uiso 1 1 calc R U . . .
H17B H 0.659082 0.530514 0.841584 0.078 Uiso 1 1 calc R U . . .
H17C H 0.644530 0.513335 0.780305 0.078 Uiso 1 1 calc R U . . .
C18 C 0.4601(3) 0.5799(3) 0.82322(18) 0.0595(13) Uani 1 1 d . . . . .
H18A H 0.402517 0.604946 0.825518 0.089 Uiso 1 1 calc R U . . .
H18B H 0.460895 0.534802 0.796118 0.089 Uiso 1 1 calc R U . . .
H18C H 0.475673 0.554334 0.857118 0.089 Uiso 1 1 calc R U . . .
C19 C 0.4185(3) 0.7869(4) 0.81409(18) 0.0600(13) Uani 1 1 d . . . . .
H19A H 0.374771 0.742040 0.818762 0.090 Uiso 1 1 calc R U . . .
H19B H 0.421831 0.822692 0.845818 0.090 Uiso 1 1 calc R U . . .
H19C H 0.403373 0.823555 0.784056 0.090 Uiso 1 1 calc R U . . .
C20 C 0.5957(4) 0.8882(3) 0.79260(18) 0.0576(13) Uani 1 1 d . . . . .
H20A H 0.656027 0.902723 0.786367 0.086 Uiso 1 1 calc R U . . .
H20B H 0.560655 0.910991 0.763851 0.086 Uiso 1 1 calc R U . . .
H20C H 0.577026 0.914029 0.825808 0.086 Uiso 1 1 calc R U . . .
C21 C 0.7621(3) 0.6368(3) 0.54871(15) 0.0379(9) Uani 1 1 d . . . . .
C22 C 0.4692(3) 0.6300(2) 0.69535(15) 0.0333(8) Uani 1 1 d . . . . .
C23 C 0.5111(2) 0.8016(2) 0.67975(14) 0.0316(8) Uani 1 1 d . . . . .
C24 C 0.6842(3) 0.8618(3) 0.66438(15) 0.0361(9) Uani 1 1 d . . . . .
C25 C 0.5446(3) 0.8621(3) 0.59102(15) 0.0363(9) Uani 1 1 d . . . . .
C26 C 0.7181(2) 0.8104(3) 0.57301(15) 0.0338(8) Uani 1 1 d . . . . .
C27 C 0.6207(3) 0.5622(2) 0.62337(14) 0.0333(8) Uani 1 1 d . . . . .
H27A H 0.664171 0.527248 0.604575 0.040 Uiso 1 1 calc R U . . .
H27B H 0.579891 0.522366 0.640801 0.040 Uiso 1 1 calc R U . . .
O1 O 0.8194(2) 0.5923(2) 0.56032(14) 0.0640(9) Uani 1 1 d . . . . .
O2 O 0.4104(2) 0.5906(2) 0.67920(13) 0.0524(8) Uani 1 1 d . . . . .
O3 O 0.45284(19) 0.84918(19) 0.68873(12) 0.0481(7) Uani 1 1 d . . . . .
O4 O 0.77430(19) 0.8608(2) 0.56526(12) 0.0524(8) Uani 1 1 d . . . . .
O5 O 0.5001(2) 0.9168(2) 0.57509(13) 0.0612(9) Uani 1 1 d . . . . .
O6 O 0.7272(2) 0.9159(2) 0.68236(13) 0.0604(9) Uani 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 C21 1.871(4) . ?
Ru1 C26 2.139(4) . ?
Ru1 C1 2.220(4) . ?
Ru1 C5 2.221(4) . ?
Ru1 C4 2.248(4) . ?
Ru1 C2 2.268(4) . ?
Ru1 C3 2.291(4) . ?
Ru1 S1 2.3671(11) . ?
Ru1 Mo1 2.8689(12) . ?
Ru2 C22 1.862(4) . ?
Ru2 C23 2.127(4) . ?
Ru2 C13 2.232(4) . ?
Ru2 C14 2.234(4) . ?
Ru2 C12 2.244(4) . ?
Ru2 C15 2.264(4) . ?
Ru2 C11 2.276(4) . ?
Ru2 S2 2.3692(12) . ?
Ru2 Mo1 2.8703(11) . ?
Mo1 C25 1.980(4) . ?
Mo1 C24 1.989(4) . ?
Mo1 C23 2.138(4) . ?
Mo1 C26 2.146(4) . ?
Mo1 S2 2.5032(12) . ?
Mo1 S1 2.5067(12) . ?
S1 C27 1.826(4) . ?
S2 C27 1.828(4) . ?
C1 C5 1.414(6) . ?
C1 C2 1.435(6) . ?
C1 C7 1.510(6) . ?
C2 C3 1.402(6) . ?
C2 C8 1.499(6) . ?
C3 C4 1.423(6) . ?
C3 C9 1.499(6) . ?
C4 C5 1.431(6) . ?
C4 C10 1.493(6) . ?
C5 C6 1.492(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.421(6) . ?
C11 C15 1.425(6) . ?
C11 C20 1.502(6) . ?
C12 C13 1.440(6) . ?
C12 C19 1.497(6) . ?
C13 C14 1.423(6) . ?
C13 C18 1.502(6) . ?
C14 C15 1.443(5) . ?
C14 C17 1.500(5) . ?
C15 C16 1.490(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.141(5) . ?
C22 O2 1.152(5) . ?
C23 O3 1.167(4) . ?
C24 O6 1.140(5) . ?
C25 O5 1.140(5) . ?
C26 O4 1.165(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
C21 Ru1 C26 87.28(16) . . ?
C21 Ru1 C1 114.03(18) . . ?
C26 Ru1 C1 151.35(15) . . ?
C21 Ru1 C5 92.37(16) . . ?
C26 Ru1 C5 129.00(16) . . ?
C1 Ru1 C5 37.14(17) . . ?
C21 Ru1 C4 106.71(16) . . ?
C26 Ru1 C4 94.47(15) . . ?
C1 Ru1 C4 62.07(15) . . ?
C5 Ru1 C4 37.35(15) . . ?
C21 Ru1 C2 151.07(17) . . ?
C26 Ru1 C2 118.46(16) . . ?
C1 Ru1 C2 37.27(17) . . ?
C5 Ru1 C2 61.75(16) . . ?
C4 Ru1 C2 61.25(14) . . ?
C21 Ru1 C3 142.85(16) . . ?
C26 Ru1 C3 90.37(15) . . ?
C1 Ru1 C3 61.03(15) . . ?
C5 Ru1 C3 61.19(14) . . ?
C4 Ru1 C3 36.53(14) . . ?
C2 Ru1 C3 35.82(15) . . ?
C21 Ru1 S1 94.13(13) . . ?
C26 Ru1 S1 103.99(11) . . ?
C1 Ru1 S1 93.76(12) . . ?
C5 Ru1 S1 126.85(13) . . ?
C4 Ru1 S1 152.79(10) . . ?
C2 Ru1 S1 92.12(11) . . ?
C3 Ru1 S1 122.29(11) . . ?
C21 Ru1 Mo1 95.57(12) . . ?
C26 Ru1 Mo1 48.08(10) . . ?
C1 Ru1 Mo1 140.01(13) . . ?
C5 Ru1 Mo1 171.26(11) . . ?
C4 Ru1 Mo1 135.70(11) . . ?
C2 Ru1 Mo1 111.26(12) . . ?
C3 Ru1 Mo1 110.08(10) . . ?
S1 Ru1 Mo1 56.23(3) . . ?
C22 Ru2 C23 84.77(15) . . ?
C22 Ru2 C13 92.90(16) . . ?
C23 Ru2 C13 130.04(14) . . ?
C22 Ru2 C14 116.46(15) . . ?
C23 Ru2 C14 151.40(14) . . ?
C13 Ru2 C14 37.16(14) . . ?
C22 Ru2 C12 104.91(16) . . ?
C23 Ru2 C12 95.08(14) . . ?
C13 Ru2 C12 37.53(15) . . ?
C14 Ru2 C12 62.25(14) . . ?
C22 Ru2 C15 153.29(15) . . ?
C23 Ru2 C15 117.94(14) . . ?
C13 Ru2 C15 62.15(15) . . ?
C14 Ru2 C15 37.42(14) . . ?
C12 Ru2 C15 61.79(15) . . ?
C22 Ru2 C11 140.53(16) . . ?
C23 Ru2 C11 89.76(14) . . ?
C13 Ru2 C11 61.68(15) . . ?
C14 Ru2 C11 61.65(14) . . ?
C12 Ru2 C11 36.64(15) . . ?
C15 Ru2 C11 36.59(15) . . ?
C22 Ru2 S2 96.25(12) . . ?
C23 Ru2 S2 103.80(10) . . ?
C13 Ru2 S2 125.99(11) . . ?
C14 Ru2 S2 93.17(11) . . ?
C12 Ru2 S2 152.80(10) . . ?
C15 Ru2 S2 91.81(11) . . ?
C11 Ru2 S2 122.93(12) . . ?
C22 Ru2 Mo1 93.75(12) . . ?
C23 Ru2 Mo1 47.87(10) . . ?
C13 Ru2 Mo1 172.72(11) . . ?
C14 Ru2 Mo1 140.06(11) . . ?
C12 Ru2 Mo1 137.06(11) . . ?
C15 Ru2 Mo1 111.75(10) . . ?
C11 Ru2 Mo1 111.10(11) . . ?
S2 Ru2 Mo1 56.10(3) . . ?
C25 Mo1 C24 90.22(16) . . ?
C25 Mo1 C23 72.93(15) . . ?
C24 Mo1 C23 86.28(15) . . ?
C25 Mo1 C26 85.39(15) . . ?
C24 Mo1 C26 73.08(15) . . ?
C23 Mo1 C26 150.02(14) . . ?
C25 Mo1 S2 167.10(12) . . ?
C24 Mo1 S2 99.56(12) . . ?
C23 Mo1 S2 99.16(10) . . ?
C26 Mo1 S2 105.42(11) . . ?
C25 Mo1 S1 100.27(12) . . ?
C24 Mo1 S1 166.61(12) . . ?
C23 Mo1 S1 104.66(10) . . ?
C26 Mo1 S1 99.30(10) . . ?
S2 Mo1 S1 71.43(4) . . ?
C25 Mo1 Ru1 89.67(11) . . ?
C24 Mo1 Ru1 120.74(11) . . ?
C23 Mo1 Ru1 148.40(10) . . ?
C26 Mo1 Ru1 47.87(10) . . ?
S2 Mo1 Ru1 92.48(4) . . ?
S1 Mo1 Ru1 51.72(3) . . ?
C25 Mo1 Ru2 120.20(11) . . ?
C24 Mo1 Ru2 90.97(11) . . ?
C23 Mo1 Ru2 47.54(10) . . ?
C26 Mo1 Ru2 150.41(10) . . ?
S2 Mo1 Ru2 51.77(3) . . ?
S1 Mo1 Ru2 90.89(4) . . ?
Ru1 Mo1 Ru2 137.38(3) . . ?
C27 S1 Ru1 107.60(13) . . ?
C27 S1 Mo1 91.09(12) . . ?
Ru1 S1 Mo1 72.06(4) . . ?
C27 S2 Ru2 106.78(13) . . ?
C27 S2 Mo1 91.14(12) . . ?
Ru2 S2 Mo1 72.13(3) . . ?
C5 C1 C2 107.9(4) . . ?
C5 C1 C7 127.1(5) . . ?
C2 C1 C7 124.9(5) . . ?
C5 C1 Ru1 71.5(2) . . ?
C2 C1 Ru1 73.2(2) . . ?
C7 C1 Ru1 124.0(3) . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 C8 126.1(5) . . ?
C1 C2 C8 125.9(5) . . ?
C3 C2 Ru1 73.0(2) . . ?
C1 C2 Ru1 69.5(2) . . ?
C8 C2 Ru1 127.4(3) . . ?
C2 C3 C4 109.0(4) . . ?
C2 C3 C9 126.7(4) . . ?
C4 C3 C9 124.0(4) . . ?
C2 C3 Ru1 71.2(2) . . ?
C4 C3 Ru1 70.1(2) . . ?
C9 C3 Ru1 128.8(3) . . ?
C3 C4 C5 107.2(4) . . ?
C3 C4 C10 125.7(4) . . ?
C5 C4 C10 126.7(4) . . ?
C3 C4 Ru1 73.4(2) . . ?
C5 C4 Ru1 70.3(2) . . ?
C10 C4 Ru1 127.9(3) . . ?
C1 C5 C4 108.1(4) . . ?
C1 C5 C6 125.8(5) . . ?
C4 C5 C6 125.9(5) . . ?
C1 C5 Ru1 71.4(2) . . ?
C4 C5 Ru1 72.4(2) . . ?
C6 C5 Ru1 125.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.8(3) . . ?
C12 C11 C20 125.0(4) . . ?
C15 C11 C20 126.1(4) . . ?
C12 C11 Ru2 70.4(2) . . ?
C15 C11 Ru2 71.2(2) . . ?
C20 C11 Ru2 127.5(3) . . ?
C11 C12 C13 107.8(3) . . ?
C11 C12 C19 125.7(4) . . ?
C13 C12 C19 126.0(4) . . ?
C11 C12 Ru2 72.9(2) . . ?
C13 C12 Ru2 70.8(2) . . ?
C19 C12 Ru2 128.2(3) . . ?
C14 C13 C12 107.9(4) . . ?
C14 C13 C18 126.2(4) . . ?
C12 C13 C18 125.8(4) . . ?
C14 C13 Ru2 71.5(2) . . ?
C12 C13 Ru2 71.7(2) . . ?
C18 C13 Ru2 126.0(3) . . ?
C13 C14 C15 108.1(3) . . ?
C13 C14 C17 126.5(4) . . ?
C15 C14 C17 125.2(4) . . ?
C13 C14 Ru2 71.3(2) . . ?
C15 C14 Ru2 72.4(2) . . ?
C17 C14 Ru2 125.0(3) . . ?
C11 C15 C14 107.4(4) . . ?
C11 C15 C16 126.6(4) . . ?
C14 C15 C16 125.8(4) . . ?
C11 C15 Ru2 72.2(2) . . ?
C14 C15 Ru2 70.2(2) . . ?
C16 C15 Ru2 126.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 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 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Ru1 174.7(4) . . ?
O2 C22 Ru2 175.7(3) . . ?
O3 C23 Ru2 129.2(3) . . ?
O3 C23 Mo1 146.2(3) . . ?
Ru2 C23 Mo1 84.59(13) . . ?
O6 C24 Mo1 174.3(4) . . ?
O5 C25 Mo1 173.8(3) . . ?
O4 C26 Ru1 129.7(3) . . ?
O4 C26 Mo1 146.1(3) . . ?
Ru1 C26 Mo1 84.05(14) . . ?
S1 C27 S2 106.32(18) . . ?
S1 C27 H27A 110.5 . . ?
S2 C27 H27A 110.5 . . ?
S1 C27 H27B 110.5 . . ?
S2 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?

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 0.0(4) . . . . ?
C7 C1 C2 C3 -176.5(4) . . . . ?
Ru1 C1 C2 C3 63.5(3) . . . . ?
C5 C1 C2 C8 174.5(4) . . . . ?
C7 C1 C2 C8 -2.0(7) . . . . ?
Ru1 C1 C2 C8 -122.1(4) . . . . ?
C5 C1 C2 Ru1 -63.5(3) . . . . ?
C7 C1 C2 Ru1 120.1(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C8 C2 C3 C4 -175.5(4) . . . . ?
Ru1 C2 C3 C4 60.1(3) . . . . ?
C1 C2 C3 C9 173.9(4) . . . . ?
C8 C2 C3 C9 -0.6(7) . . . . ?
Ru1 C2 C3 C9 -124.9(4) . . . . ?
C1 C2 C3 Ru1 -61.2(3) . . . . ?
C8 C2 C3 Ru1 124.3(4) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C9 C3 C4 C5 -173.4(4) . . . . ?
Ru1 C3 C4 C5 62.6(3) . . . . ?
C2 C3 C4 C10 174.2(4) . . . . ?
C9 C3 C4 C10 -1.0(6) . . . . ?
Ru1 C3 C4 C10 -125.0(4) . . . . ?
C2 C3 C4 Ru1 -60.8(3) . . . . ?
C9 C3 C4 Ru1 124.1(4) . . . . ?
C2 C1 C5 C4 1.1(4) . . . . ?
C7 C1 C5 C4 177.5(4) . . . . ?
Ru1 C1 C5 C4 -63.5(3) . . . . ?
C2 C1 C5 C6 -174.0(4) . . . . ?
C7 C1 C5 C6 2.3(7) . . . . ?
Ru1 C1 C5 C6 121.4(4) . . . . ?
C2 C1 C5 Ru1 64.6(3) . . . . ?
C7 C1 C5 Ru1 -119.1(4) . . . . ?
C3 C4 C5 C1 -1.8(4) . . . . ?
C10 C4 C5 C1 -174.1(4) . . . . ?
Ru1 C4 C5 C1 62.9(3) . . . . ?
C3 C4 C5 C6 173.4(4) . . . . ?
C10 C4 C5 C6 1.1(7) . . . . ?
Ru1 C4 C5 C6 -122.0(4) . . . . ?
C3 C4 C5 Ru1 -64.6(3) . . . . ?
C10 C4 C5 Ru1 123.1(4) . . . . ?
C15 C11 C12 C13 1.4(4) . . . . ?
C20 C11 C12 C13 -174.7(4) . . . . ?
Ru2 C11 C12 C13 62.6(3) . . . . ?
C15 C11 C12 C19 173.7(4) . . . . ?
C20 C11 C12 C19 -2.5(6) . . . . ?
Ru2 C11 C12 C19 -125.1(4) . . . . ?
C15 C11 C12 Ru2 -61.2(3) . . . . ?
C20 C11 C12 Ru2 122.6(4) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C19 C12 C13 C14 -173.5(4) . . . . ?
Ru2 C12 C13 C14 62.7(3) . . . . ?
C11 C12 C13 C18 174.4(4) . . . . ?
C19 C12 C13 C18 2.2(6) . . . . ?
Ru2 C12 C13 C18 -121.6(4) . . . . ?
C11 C12 C13 Ru2 -64.0(3) . . . . ?
C19 C12 C13 Ru2 123.7(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C18 C13 C14 C15 -175.0(4) . . . . ?
Ru2 C13 C14 C15 63.5(2) . . . . ?
C12 C13 C14 C17 177.0(4) . . . . ?
C18 C13 C14 C17 1.3(6) . . . . ?
Ru2 C13 C14 C17 -120.2(4) . . . . ?
C12 C13 C14 Ru2 -62.8(3) . . . . ?
C18 C13 C14 Ru2 121.5(4) . . . . ?
C12 C11 C15 C14 -1.0(4) . . . . ?
C20 C11 C15 C14 175.1(4) . . . . ?
Ru2 C11 C15 C14 -61.7(2) . . . . ?
C12 C11 C15 C16 -176.4(4) . . . . ?
C20 C11 C15 C16 -0.3(6) . . . . ?
Ru2 C11 C15 C16 122.9(4) . . . . ?
C12 C11 C15 Ru2 60.7(3) . . . . ?
C20 C11 C15 Ru2 -123.2(4) . . . . ?
C13 C14 C15 C11 0.2(4) . . . . ?
C17 C14 C15 C11 -176.2(4) . . . . ?
Ru2 C14 C15 C11 63.0(3) . . . . ?
C13 C14 C15 C16 175.7(4) . . . . ?
C17 C14 C15 C16 -0.7(6) . . . . ?
Ru2 C14 C15 C16 -121.5(4) . . . . ?
C13 C14 C15 Ru2 -62.8(3) . . . . ?
C17 C14 C15 Ru2 120.8(4) . . . . ?
Ru1 S1 C27 S2 72.45(18) . . . . ?
Mo1 S1 C27 S2 0.94(17) . . . . ?
Ru2 S2 C27 S1 70.72(18) . . . . ?
Mo1 S2 C27 S1 -0.94(17) . . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_Ru2MoS
_database_code_depnum_ccdc_archive 'CCDC 2284867'
loop_
_audit_author_name
_audit_author_address
'SUBHASH BAIRAGI'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C26 H30 Mo O6 Ru2 S'
_chemical_formula_sum            'C26 H30 Mo O6 Ru2 S'
_chemical_formula_weight         768.65
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   14.7381(11)
_cell_length_b                   10.2541(8)
_cell_length_c                   18.4167(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.879(2)
_cell_angle_gamma                90
_cell_volume                     2757.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.25
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.8518
_exptl_crystal_description       block
_exptl_crystal_F_000             1504.2020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85551
_diffrn_reflns_theta_full        24.9973
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_device_type  'Bruker APEXII CCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4470
_reflns_number_total             4849
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.8542
_refine_diff_density_min         -0.5206
_refine_diff_density_rms         0.2019
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             9.1214
_refine_ls_goodness_of_fit_ref   0.7951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      0.7951
_refine_ls_shift/su_max          0.0138
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+5.1014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0475
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c),
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c)
;
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_refinement_flags_posn
C1 C 0.33070(14) 0.4899(2) 0.55873(12) 0.0152(4) Uani 1.000000 .
C2 C 0.25299(14) 0.5718(2) 0.54003(12) 0.0139(4) Uani 1.000000 .
C3 C 0.27807(16) 0.7023(2) 0.56107(12) 0.0179(5) Uani 1.000000 .
C4 C 0.37257(16) 0.7010(2) 0.59203(13) 0.0217(5) Uani 1.000000 .
C5 C 0.40467(15) 0.5703(2) 0.59134(13) 0.0193(5) Uani 1.000000 .
C6 C 0.3376(2) 0.3483(2) 0.54114(14) 0.0284(6) Uani 1.000000 .
H6a H 0.2760(2) 0.3105(5) 0.5319(10) 0.0426(9) Uiso 1.000000 GR
H6b H 0.3681(12) 0.3382(3) 0.4974(6) 0.0426(9) Uiso 1.000000 GR
H6c H 0.3732(11) 0.3033(4) 0.5826(4) 0.0426(9) Uiso 1.000000 GR
C7 C 0.16319(16) 0.5329(3) 0.49807(13) 0.0263(5) Uani 1.000000 .
H7a H 0.1623(5) 0.5554(17) 0.4463(2) 0.0395(8) Uiso 1.000000 GR
H7b H 0.1547(6) 0.4386(4) 0.5027(9) 0.0395(8) Uiso 1.000000 GR
H7c H 0.11360(18) 0.5790(14) 0.5177(7) 0.0395(8) Uiso 1.000000 GR
C8 C 0.2178(2) 0.8195(3) 0.54555(15) 0.0338(6) Uani 1.000000 .
H8a H 0.2093(12) 0.8377(12) 0.4928(2) 0.0508(10) Uiso 1.000000 GR
H8b H 0.1581(5) 0.8024(8) 0.5615(11) 0.0508(10) Uiso 1.000000 GR
H8c H 0.2464(7) 0.8949(5) 0.5722(9) 0.0508(10) Uiso 1.000000 GR
C9 C 0.4301(2) 0.8179(3) 0.61502(17) 0.0443(8) Uani 1.000000 .
H9a H 0.4777(10) 0.7940(6) 0.6553(9) 0.0665(12) Uiso 1.000000 GR
H9b H 0.4587(13) 0.8496(14) 0.5734(4) 0.0665(12) Uiso 1.000000 GR
H9c H 0.3914(4) 0.8866(9) 0.6314(12) 0.0665(12) Uiso 1.000000 GR
C10 C 0.50073(16) 0.5229(4) 0.61493(16) 0.0390(7) Uani 1.000000 .
H10a H 0.5347(5) 0.523(2) 0.5728(3) 0.0585(11) Uiso 1.000000 GR
H10b H 0.5312(6) 0.5805(14) 0.6532(9) 0.0585(11) Uiso 1.000000 GR
H10c H 0.49887(17) 0.4340(9) 0.6342(12) 0.0585(11) Uiso 1.000000 GR
C11 C 0.07784(14) 0.3076(2) 0.68687(13) 0.0170(5) Uani 1.000000 .
C12 C 0.15548(14) 0.2249(2) 0.70582(13) 0.0152(4) Uani 1.000000 .
C13 C 0.17627(14) 0.2241(2) 0.78406(13) 0.0151(4) Uani 1.000000 .
C14 C 0.11181(14) 0.3056(2) 0.81322(13) 0.0171(5) Uani 1.000000 .
C15 C 0.05079(14) 0.3582(2) 0.75270(13) 0.0178(5) Uani 1.000000 .
C16 C -0.03115(16) 0.4422(3) 0.75793(17) 0.0307(6) Uani 1.000000 .
H16a H -0.0406(8) 0.5013(14) 0.7158(6) 0.0460(9) Uiso 1.000000 GR
H16b H -0.0854(3) 0.3870(3) 0.7581(11) 0.0460(9) Uiso 1.000000 GR
H16c H -0.0211(6) 0.4933(15) 0.8033(6) 0.0460(9) Uiso 1.000000 GR
C17 C 0.02838(16) 0.3280(3) 0.61126(14) 0.0276(6) Uani 1.000000 .
H17a H 0.0696(4) 0.3082(18) 0.57524(15) 0.0414(9) Uiso 1.000000 GR
H17b H -0.0250(8) 0.2703(14) 0.6033(4) 0.0414(9) Uiso 1.000000 GR
H17c H 0.0082(11) 0.4190(5) 0.6057(4) 0.0414(9) Uiso 1.000000 GR
C18 C 0.20088(16) 0.1419(2) 0.65469(14) 0.0236(5) Uani 1.000000 .
H18a H 0.1789(9) 0.0519(4) 0.6568(7) 0.0354(8) Uiso 1.000000 GR
H18b H 0.1861(10) 0.1752(11) 0.6046(2) 0.0354(8) Uiso 1.000000 GR
H18c H 0.26737(19) 0.1440(14) 0.6692(6) 0.0354(8) Uiso 1.000000 GR
C19 C 0.24921(16) 0.1425(2) 0.82714(15) 0.0240(5) Uani 1.000000 .
H19a H 0.2229(3) 0.0589(8) 0.8395(9) 0.0360(8) Uiso 1.000000 GR
H19b H 0.2988(6) 0.1268(15) 0.7978(4) 0.0360(8) Uiso 1.000000 GR
H19c H 0.2736(9) 0.1884(8) 0.8723(5) 0.0360(8) Uiso 1.000000 GR
C20 C 0.10384(17) 0.3224(3) 0.89242(14) 0.0264(5) Uani 1.000000 .
H20a H 0.0676(11) 0.2507(10) 0.9088(3) 0.0395(8) Uiso 1.000000 GR
H20b H 0.16509(19) 0.3221(18) 0.92090(17) 0.0395(8) Uiso 1.000000 GR
H20c H 0.0735(11) 0.4056(9) 0.8997(2) 0.0395(8) Uiso 1.000000 GR
C21 C 0.15579(14) 0.5758(2) 0.67464(12) 0.0140(4) Uani 1.000000 .
C22 C 0.18965(15) 0.5765(2) 0.82142(13) 0.0169(5) Uani 1.000000 .
C23 C 0.35745(15) 0.4854(2) 0.91403(13) 0.0190(5) Uani 1.000000 .
C24 C 0.32377(15) 0.7457(2) 0.87259(12) 0.0180(5) Uani 1.000000 .
C25 C 0.47316(16) 0.6161(2) 0.82555(13) 0.0193(5) Uani 1.000000 .
C26 C 0.29330(15) 0.7330(2) 0.72834(12) 0.0168(4) Uani 1.000000 .
Ru1 Ru 0.293441(10) 0.579042(15) 0.661525(9) 0.00984(5) Uani 1.000000 .
Ru2 Ru 0.193203(10) 0.426326(15) 0.744478(9) 0.01009(5) Uani 1.000000 .
Mo3 Mo 0.337701(12) 0.580172(16) 0.818505(10) 0.01092(6) Uani 1.000000 .
O1 O 0.08932(10) 0.63120(15) 0.64920(9) 0.0190(3) Uani 1.000000 .
O2 O 0.13057(11) 0.62398(17) 0.84886(10) 0.0249(4) Uani 1.000000 .
O3 O 0.36765(14) 0.43209(17) 0.96888(10) 0.0333(4) Uani 1.000000 .
O4 O 0.31237(13) 0.84430(16) 0.89923(10) 0.0266(4) Uani 1.000000 .
O5 O 0.55026(11) 0.63246(17) 0.82916(12) 0.0334(5) Uani 1.000000 .
O6 O 0.27954(12) 0.84506(15) 0.72599(9) 0.0240(4) Uani 1.000000 .
S1 S 0.34680(3) 0.40400(5) 0.73488(3) 0.01085(11) Uani 1.000000 .


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 C2 1.424(3) . ?
C1 C5 1.431(3) . ?
C1 C6 1.495(3) . ?
C1 Ru1 2.237(2) . ?
C2 C3 1.428(3) . ?
C2 C7 1.493(3) . ?
C2 Ru1 2.236(2) . ?
C3 C4 1.431(3) . ?
C3 C8 1.498(3) . ?
C3 Ru1 2.227(2) . ?
C4 C5 1.422(3) . ?
C4 C9 1.495(3) . ?
C4 Ru1 2.229(2) . ?
C5 C10 1.503(3) . ?
C5 Ru1 2.224(2) . ?
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 1.429(3) . ?
C11 C15 1.425(3) . ?
C11 C17 1.495(3) . ?
C11 Ru2 2.237(2) . ?
C12 C13 1.431(3) . ?
C12 C18 1.494(3) . ?
C12 Ru2 2.230(2) . ?
C13 C14 1.425(3) . ?
C13 C19 1.500(3) . ?
C13 Ru2 2.224(2) . ?
C14 C15 1.437(3) . ?
C14 C20 1.489(3) . ?
C14 Ru2 2.234(2) . ?
C15 C16 1.497(3) . ?
C15 Ru2 2.237(2) . ?
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 Ru1 2.076(2) . ?
C21 Ru2 2.028(2) . ?
C21 O1 1.173(3) . ?
C22 Ru2 2.098(2) . ?
C22 Mo3 2.190(2) . ?
C22 O2 1.171(3) . ?
C23 Mo3 1.996(2) . ?
C23 O3 1.140(3) . ?
C24 Mo3 1.993(2) . ?
C24 O4 1.146(3) . ?
C25 Mo3 2.017(2) . ?
C25 O5 1.142(3) . ?
C26 Ru1 2.002(2) . ?
C26 Mo3 2.312(2) . ?
C26 O6 1.166(3) . ?
Ru1 Ru2 2.7545(3) . ?
Ru1 Mo3 2.8752(3) . ?
Ru1 S1 2.3181(5) . ?
Ru2 Mo3 2.8437(3) . ?
Ru2 S1 2.3061(5) . ?
Mo3 S1 2.3895(5) . ?

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 107.66(19) . . ?
C6 C1 C2 126.6(2) . . ?
C6 C1 C5 125.4(2) . . ?
Ru1 C1 C2 71.41(12) . . ?
Ru1 C1 C5 70.80(13) . . ?
Ru1 C1 C6 127.74(16) . . ?
C3 C2 C1 108.51(19) . . ?
C7 C2 C1 126.5(2) . . ?
C7 C2 C3 124.7(2) . . ?
Ru1 C2 C1 71.48(12) . . ?
Ru1 C2 C3 70.97(12) . . ?
Ru1 C2 C7 128.51(15) . . ?
C4 C3 C2 107.49(19) . . ?
C8 C3 C2 125.1(2) . . ?
C8 C3 C4 127.1(2) . . ?
Ru1 C3 C2 71.72(12) . . ?
Ru1 C3 C4 71.38(13) . . ?
Ru1 C3 C8 127.15(16) . . ?
C5 C4 C3 108.2(2) . . ?
C9 C4 C3 126.0(2) . . ?
C9 C4 C5 125.6(2) . . ?
Ru1 C4 C3 71.16(12) . . ?
Ru1 C4 C5 71.19(13) . . ?
Ru1 C4 C9 127.42(18) . . ?
C4 C5 C1 108.11(19) . . ?
C10 C5 C1 124.6(2) . . ?
C10 C5 C4 127.1(2) . . ?
Ru1 C5 C1 71.78(12) . . ?
Ru1 C5 C4 71.58(13) . . ?
Ru1 C5 C10 125.80(17) . . ?
H6a C6 C1 109.5 . . ?
H6b C6 C1 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C1 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 C2 109.5 . . ?
H7b C7 C2 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C2 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 C3 109.5 . . ?
H8b C8 C3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C4 109.5 . . ?
H9b C9 C4 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C4 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C5 109.5 . . ?
H10b C10 C5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C15 C11 C12 108.4(2) . . ?
C17 C11 C12 125.6(2) . . ?
C17 C11 C15 125.7(2) . . ?
Ru2 C11 C12 71.09(12) . . ?
Ru2 C11 C15 71.44(12) . . ?
Ru2 C11 C17 127.42(15) . . ?
C13 C12 C11 107.65(19) . . ?
C18 C12 C11 126.7(2) . . ?
C18 C12 C13 125.3(2) . . ?
Ru2 C12 C11 71.60(12) . . ?
Ru2 C12 C13 71.02(12) . . ?
Ru2 C12 C18 127.99(15) . . ?
C14 C13 C12 108.30(19) . . ?
C19 C13 C12 125.1(2) . . ?
C19 C13 C14 126.5(2) . . ?
Ru2 C13 C12 71.49(12) . . ?
Ru2 C13 C14 71.74(12) . . ?
Ru2 C13 C19 126.08(15) . . ?
C15 C14 C13 107.8(2) . . ?
C20 C14 C13 125.7(2) . . ?
C20 C14 C15 126.2(2) . . ?
Ru2 C14 C13 70.98(12) . . ?
Ru2 C14 C15 71.36(12) . . ?
Ru2 C14 C20 127.70(16) . . ?
C14 C15 C11 107.76(19) . . ?
C16 C15 C11 125.9(2) . . ?
C16 C15 C14 126.2(2) . . ?
Ru2 C15 C11 71.42(12) . . ?
Ru2 C15 C14 71.12(12) . . ?
Ru2 C15 C16 126.67(16) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C11 109.5 . . ?
H17b C17 C11 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C11 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C12 109.5 . . ?
H18b C18 C12 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C12 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C13 109.5 . . ?
H19b C19 C13 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C13 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 C14 109.5 . . ?
H20b C20 C14 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C14 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
Ru2 C21 Ru1 84.31(8) . . ?
O1 C21 Ru1 136.20(17) . . ?
O1 C21 Ru2 139.36(17) . . ?
Mo3 C22 Ru2 83.04(8) . . ?
O2 C22 Ru2 133.26(18) . . ?
O2 C22 Mo3 143.69(18) . . ?
O3 C23 Mo3 179.0(2) . . ?
O4 C24 Mo3 175.2(2) . . ?
O5 C25 Mo3 177.9(2) . . ?
Mo3 C26 Ru1 83.26(8) . . ?
O6 C26 Ru1 140.25(19) . . ?
O6 C26 Mo3 136.48(18) . . ?
C2 Ru1 C1 37.11(8) . . ?
C3 Ru1 C1 62.46(8) . . ?
C3 Ru1 C2 37.32(8) . . ?
C4 Ru1 C1 62.28(8) . . ?
C4 Ru1 C2 62.15(8) . . ?
C4 Ru1 C3 37.46(9) . . ?
C5 Ru1 C1 37.42(8) . . ?
C5 Ru1 C2 62.22(8) . . ?
C5 Ru1 C3 62.57(8) . . ?
C5 Ru1 C4 37.24(9) . . ?
C21 Ru1 C1 116.68(8) . . ?
C21 Ru1 C2 89.15(8) . . ?
C21 Ru1 C3 96.66(8) . . ?
C21 Ru1 C4 132.24(9) . . ?
C21 Ru1 C5 151.26(9) . . ?
C26 Ru1 C1 149.68(9) . . ?
C26 Ru1 C2 128.20(8) . . ?
C26 Ru1 C3 93.11(9) . . ?
C26 Ru1 C4 87.44(9) . . ?
C26 Ru1 C5 116.88(9) . . ?
C26 Ru1 C21 81.82(8) . . ?
Ru2 Ru1 C1 116.72(6) . . ?
Ru2 Ru1 C2 116.51(5) . . ?
Ru2 Ru1 C3 141.48(6) . . ?
Ru2 Ru1 C4 178.66(6) . . ?
Ru2 Ru1 C5 142.50(6) . . ?
Ru2 Ru1 C21 47.11(6) . . ?
Ru2 Ru1 C26 93.54(6) . . ?
Mo3 Ru1 C1 143.55(6) . . ?
Mo3 Ru1 C2 177.14(5) . . ?
Mo3 Ru1 C3 144.73(6) . . ?
Mo3 Ru1 C4 120.70(6) . . ?
Mo3 Ru1 C5 120.05(6) . . ?
Mo3 Ru1 C21 88.49(6) . . ?
Mo3 Ru1 C26 52.99(6) . . ?
Mo3 Ru1 Ru2 60.634(6) . . ?
S1 Ru1 C1 94.24(6) . . ?
S1 Ru1 C2 125.45(6) . . ?
S1 Ru1 C3 155.73(6) . . ?
S1 Ru1 C4 127.33(7) . . ?
S1 Ru1 C5 95.11(6) . . ?
S1 Ru1 C21 100.29(6) . . ?
S1 Ru1 C26 106.34(7) . . ?
S1 Ru1 Ru2 53.238(13) . . ?
S1 Ru1 Mo3 53.492(13) . . ?
C12 Ru2 C11 37.31(8) . . ?
C13 Ru2 C11 62.34(8) . . ?
C13 Ru2 C12 37.50(8) . . ?
C14 Ru2 C11 62.29(8) . . ?
C14 Ru2 C12 62.49(8) . . ?
C14 Ru2 C13 37.29(8) . . ?
C15 Ru2 C11 37.14(9) . . ?
C15 Ru2 C12 62.43(8) . . ?
C15 Ru2 C13 62.48(8) . . ?
C15 Ru2 C14 37.51(8) . . ?
C21 Ru2 C11 89.28(8) . . ?
C21 Ru2 C12 117.60(8) . . ?
C21 Ru2 C13 151.61(8) . . ?
C21 Ru2 C14 131.12(8) . . ?
C21 Ru2 C15 95.91(8) . . ?
C22 Ru2 C11 129.20(9) . . ?
C22 Ru2 C12 150.14(8) . . ?
C22 Ru2 C13 116.68(8) . . ?
C22 Ru2 C14 87.65(9) . . ?
C22 Ru2 C15 94.19(9) . . ?
C22 Ru2 C21 81.01(8) . . ?
Ru1 Ru2 C11 118.48(6) . . ?
Ru1 Ru2 C12 118.60(6) . . ?
Ru1 Ru2 C13 143.60(6) . . ?
Ru1 Ru2 C14 178.91(6) . . ?
Ru1 Ru2 C15 142.63(6) . . ?
Ru1 Ru2 C21 48.58(6) . . ?
Ru1 Ru2 C22 91.27(6) . . ?
Mo3 Ru2 C11 179.04(6) . . ?
Mo3 Ru2 C12 143.55(5) . . ?
Mo3 Ru2 C13 118.07(5) . . ?
Mo3 Ru2 C14 117.43(6) . . ?
Mo3 Ru2 C15 142.08(6) . . ?
Mo3 Ru2 C21 90.31(6) . . ?
Mo3 Ru2 C22 49.87(6) . . ?
Mo3 Ru2 Ru1 61.782(6) . . ?
S1 Ru2 C11 126.87(6) . . ?
S1 Ru2 C12 95.05(5) . . ?
S1 Ru2 C13 95.05(5) . . ?
S1 Ru2 C14 126.70(6) . . ?
S1 Ru2 C15 156.10(6) . . ?
S1 Ru2 C21 102.17(6) . . ?
S1 Ru2 C22 103.90(6) . . ?
S1 Ru2 Ru1 53.641(13) . . ?
S1 Ru2 Mo3 54.078(13) . . ?
C23 Mo3 C22 89.74(9) . . ?
C24 Mo3 C22 80.27(9) . . ?
C24 Mo3 C23 89.23(9) . . ?
C25 Mo3 C22 169.18(9) . . ?
C25 Mo3 C23 90.50(9) . . ?
C25 Mo3 C24 88.92(9) . . ?
C26 Mo3 C22 81.04(8) . . ?
C26 Mo3 C23 162.92(9) . . ?
C26 Mo3 C24 75.11(8) . . ?
C26 Mo3 C25 95.89(8) . . ?
Ru1 Mo3 C22 86.28(6) . . ?
Ru1 Mo3 C23 150.45(6) . . ?
Ru1 Mo3 C24 118.77(6) . . ?
Ru1 Mo3 C25 98.72(7) . . ?
Ru1 Mo3 C26 43.75(6) . . ?
Ru2 Mo3 C22 47.10(6) . . ?
Ru2 Mo3 C23 99.31(6) . . ?
Ru2 Mo3 C24 126.19(6) . . ?
Ru2 Mo3 C25 143.31(7) . . ?
Ru2 Mo3 C26 84.96(5) . . ?
Ru2 Mo3 Ru1 57.584(6) . . ?
S1 Mo3 C22 98.46(6) . . ?
S1 Mo3 C23 100.71(6) . . ?
S1 Mo3 C24 169.99(7) . . ?
S1 Mo3 C25 92.12(7) . . ?
S1 Mo3 C26 94.88(6) . . ?
S1 Mo3 Ru1 51.238(13) . . ?
S1 Mo3 Ru2 51.400(12) . . ?
Ru2 S1 Ru1 73.122(15) . . ?
Mo3 S1 Ru1 75.271(16) . . ?
Mo3 S1 Ru2 74.522(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
