# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2161596'
loop_
_audit_author_name
_audit_author_address
'yahui li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H19 Br2 Mo S2'
_chemical_formula_sum            'C16 H19 Br2 Mo S2'
_chemical_formula_weight         531.19
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.4098(18)
_cell_length_b                   9.3502(6)
_cell_length_c                   29.2033(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.3411(10)
_cell_angle_gamma                90
_cell_volume                     7199.1(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    5.392
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0739 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.7293.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      222.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5840
_reflns_number_total             6341
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.000127(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+41.0360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C19(H19), C20(H20), C22(H22), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.98969(2) 0.61537(3) 0.88655(2) 0.02131(8) Uani 1 1 d . . . . .
Mo2 Mo 1.22975(2) 0.90570(3) 0.86296(2) 0.02209(8) Uani 1 1 d . . . . .
Br3 Br 0.96818(2) 0.50638(5) 0.80838(2) 0.03451(11) Uani 1 1 d . . . . .
Br4 Br 1.25798(2) 0.65801(5) 0.83752(2) 0.04307(12) Uani 1 1 d . . . . .
Br5 Br 1.21324(2) 0.78863(5) 0.93891(2) 0.03901(11) Uani 1 1 d . . . . .
Br1 Br 1.00698(2) 0.36154(4) 0.91338(2) 0.03481(11) Uani 1 1 d . . . . .
S7 S 0.95256(4) 0.62481(10) 0.95771(3) 0.0288(2) Uani 1 1 d . . . . .
S8 S 0.91502(4) 0.74175(11) 0.86361(3) 0.0300(2) Uani 1 1 d . . . . .
S9 S 1.15072(4) 1.01187(12) 0.87559(3) 0.0319(2) Uani 1 1 d . . . . .
S10 S 1.19321(3) 0.89500(11) 0.78760(3) 0.0287(2) Uani 1 1 d . . . . .
C1 C 1.30082(14) 1.0132(4) 0.83379(14) 0.0304(9) Uani 1 1 d . . . . .
C2 C 1.26646(14) 1.1229(4) 0.84524(14) 0.0327(9) Uani 1 1 d . . . . .
C3 C 1.03170(15) 0.8292(4) 0.89908(14) 0.0310(9) Uani 1 1 d . . . . .
C4 C 0.90982(14) 0.7661(4) 0.95546(13) 0.0271(8) Uani 1 1 d . . . . .
C5 C 1.12655(14) 1.0774(4) 0.82306(14) 0.0293(8) Uani 1 1 d . . . . .
C6 C 1.05975(14) 0.7267(4) 0.92598(13) 0.0288(8) Uani 1 1 d . . . . .
C7 C 0.89226(14) 0.8184(4) 0.91248(14) 0.0294(8) Uani 1 1 d . . . . .
C8 C 1.14537(14) 1.0213(4) 0.78280(13) 0.0282(8) Uani 1 1 d . . . . .
C9 C 1.03684(16) 0.7915(5) 0.85155(14) 0.0359(10) Uani 1 1 d . . . . .
C10 C 1.08766(15) 1.1785(4) 0.81969(16) 0.0379(10) Uani 1 1 d . . . . .
H10 H 1.075397 1.218608 0.846405 0.045 Uiso 1 1 calc R . . . .
C11 C 0.85595(16) 0.9278(5) 0.90987(16) 0.0384(10) Uani 1 1 d . . . . .
H11 H 0.843778 0.963182 0.881169 0.046 Uiso 1 1 calc R . . . .
C12 C 1.31952(14) 0.9472(5) 0.87541(15) 0.0383(10) Uani 1 1 d . . . . .
C13 C 1.12359(16) 1.0630(5) 0.74016(15) 0.0377(10) Uani 1 1 d . . . . .
H13 H 1.135434 1.024167 0.713087 0.045 Uiso 1 1 calc R . . . .
C14 C 0.89111(16) 0.8242(4) 0.99537(14) 0.0357(9) Uani 1 1 d . . . . .
H14 H 0.902440 0.789101 1.024350 0.043 Uiso 1 1 calc R . . . .
C15 C 1.29648(17) 1.0157(6) 0.91212(15) 0.0455(12) Uani 1 1 d . . . . .
C16 C 1.00900(18) 0.9635(5) 0.9166(2) 0.0530(13) Uani 1 1 d . . . . .
H16A H 0.991830 1.014712 0.891344 0.080 Uiso 1 1 calc R . . . .
H16B H 0.984815 0.939633 0.939183 0.080 Uiso 1 1 calc R . . . .
H16C H 1.035605 1.023148 0.930703 0.080 Uiso 1 1 calc R . . . .
C17 C 1.26354(17) 1.1225(5) 0.89381(16) 0.0431(12) Uani 1 1 d . . . . .
C18 C 1.08214(15) 0.6306(4) 0.89601(17) 0.0386(10) Uani 1 1 d . . . . .
C19 C 1.06738(16) 1.2194(5) 0.77758(17) 0.0426(11) Uani 1 1 d . . . . .
H19 H 1.041295 1.287926 0.775520 0.051 Uiso 1 1 calc R . . . .
C20 C 0.83817(17) 0.9834(5) 0.94964(17) 0.0432(11) Uani 1 1 d . . . . .
H20 H 0.813657 1.056442 0.948012 0.052 Uiso 1 1 calc R . . . .
C21 C 1.31943(17) 0.9841(6) 0.78738(15) 0.0460(11) Uani 1 1 d . . . . .
H21A H 1.342512 0.903311 0.789125 0.069 Uiso 1 1 calc R . . . .
H21B H 1.290855 0.962315 0.766148 0.069 Uiso 1 1 calc R . . . .
H21C H 1.337021 1.067710 0.776718 0.069 Uiso 1 1 calc R . . . .
C22 C 1.08489(17) 1.1608(5) 0.73795(17) 0.0429(11) Uani 1 1 d . . . . .
H22 H 1.070098 1.188424 0.709246 0.051 Uiso 1 1 calc R . . . .
C23 C 1.07045(19) 0.7313(6) 0.97672(15) 0.0522(13) Uani 1 1 d . . . . .
H23A H 1.050447 0.806492 0.989717 0.078 Uiso 1 1 calc R . . . .
H23B H 1.061635 0.640052 0.989910 0.078 Uiso 1 1 calc R . . . .
H23C H 1.106208 0.750292 0.983492 0.078 Uiso 1 1 calc R . . . .
C24 C 1.06861(16) 0.6704(5) 0.85091(15) 0.0398(11) Uani 1 1 d . . . . .
C25 C 0.85621(17) 0.9323(5) 0.99177(16) 0.0420(11) Uani 1 1 d . . . . .
H25 H 0.844276 0.972602 1.018591 0.050 Uiso 1 1 calc R . . . .
C26 C 1.0165(2) 0.8709(6) 0.81035(17) 0.0666(18) Uani 1 1 d . . . . .
H26A H 0.995672 0.949827 0.819809 0.100 Uiso 1 1 calc R . . . .
H26B H 1.044402 0.907628 0.793671 0.100 Uiso 1 1 calc R . . . .
H26C H 0.996088 0.806939 0.790695 0.100 Uiso 1 1 calc R . . . .
C27 C 1.36009(17) 0.8371(6) 0.8803(2) 0.0686(18) Uani 1 1 d . . . . .
H27A H 1.369423 0.807078 0.850127 0.103 Uiso 1 1 calc R . . . .
H27B H 1.389521 0.877118 0.897120 0.103 Uiso 1 1 calc R . . . .
H27C H 1.347808 0.755338 0.896808 0.103 Uiso 1 1 calc R . . . .
C28 C 1.24377(18) 1.2322(5) 0.81302(19) 0.0505(12) Uani 1 1 d . . . . .
H28A H 1.221639 1.294560 0.829338 0.076 Uiso 1 1 calc R . . . .
H28B H 1.270583 1.288414 0.800522 0.076 Uiso 1 1 calc R . . . .
H28C H 1.224320 1.184798 0.788234 0.076 Uiso 1 1 calc R . . . .
C29 C 1.3096(2) 0.9903(9) 0.96175(17) 0.091(3) Uani 1 1 d . . . . .
H29A H 1.333026 0.910483 0.965158 0.136 Uiso 1 1 calc R . . . .
H29B H 1.325397 1.075324 0.975199 0.136 Uiso 1 1 calc R . . . .
H29C H 1.279042 0.968457 0.977222 0.136 Uiso 1 1 calc R . . . .
C31 C 1.0894(2) 0.6074(7) 0.8089(2) 0.076(2) Uani 1 1 d . . . . .
H31A H 1.073816 0.653711 0.781852 0.114 Uiso 1 1 calc R . . . .
H31B H 1.125819 0.621918 0.809777 0.114 Uiso 1 1 calc R . . . .
H31C H 1.082070 0.505808 0.807664 0.114 Uiso 1 1 calc R . . . .
C32 C 1.11897(18) 0.5128(6) 0.9099(3) 0.0725(19) Uani 1 1 d . . . . .
H32A H 1.122046 0.505759 0.943071 0.109 Uiso 1 1 calc R . . . .
H32B H 1.106648 0.422798 0.897057 0.109 Uiso 1 1 calc R . . . .
H32C H 1.151877 0.534268 0.898454 0.109 Uiso 1 1 calc R . . . .
C33 C 1.2355(2) 1.2303(6) 0.9208(2) 0.076(2) Uani 1 1 d . . . . .
H33A H 1.215436 1.291443 0.899868 0.113 Uiso 1 1 calc R . . . .
H33B H 1.213236 1.181102 0.940861 0.113 Uiso 1 1 calc R . . . .
H33C H 1.259561 1.288131 0.938990 0.113 Uiso 1 1 calc R . . . .


_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
Mo1 Br3 2.5340(5) . ?
Mo1 Br1 2.5325(5) . ?
Mo1 S7 2.3507(10) . ?
Mo1 S8 2.3621(10) . ?
Mo1 C3 2.306(4) . ?
Mo1 C6 2.364(4) . ?
Mo1 C9 2.336(4) . ?
Mo1 C18 2.445(4) . ?
Mo1 C24 2.438(4) . ?
Mo2 Br4 2.5566(5) . ?
Mo2 Br5 2.5339(5) . ?
Mo2 S9 2.3595(10) . ?
Mo2 S10 2.3533(10) . ?
Mo2 C1 2.334(4) . ?
Mo2 C2 2.322(4) . ?
Mo2 C12 2.409(4) . ?
Mo2 C15 2.435(4) . ?
Mo2 C17 2.372(4) . ?
S7 C4 1.737(4) . ?
S8 C7 1.735(4) . ?
S9 C5 1.739(4) . ?
S10 C8 1.729(4) . ?
C1 C2 1.422(6) . ?
C1 C12 1.426(6) . ?
C1 C21 1.493(6) . ?
C2 C17 1.425(6) . ?
C2 C28 1.491(6) . ?
C3 C6 1.420(6) . ?
C3 C9 1.446(6) . ?
C3 C16 1.494(6) . ?
C4 C7 1.401(5) . ?
C4 C14 1.401(5) . ?
C5 C8 1.405(5) . ?
C5 C10 1.395(6) . ?
C6 C18 1.408(6) . ?
C6 C23 1.493(6) . ?
C7 C11 1.401(6) . ?
C8 C13 1.397(6) . ?
C9 C24 1.410(6) . ?
C9 C26 1.487(6) . ?
C10 C19 1.367(6) . ?
C11 C20 1.380(6) . ?
C12 C15 1.416(7) . ?
C12 C27 1.487(7) . ?
C13 C22 1.370(6) . ?
C14 C25 1.368(6) . ?
C15 C17 1.410(7) . ?
C15 C29 1.490(6) . ?
C17 C33 1.501(7) . ?
C18 C24 1.395(6) . ?
C18 C32 1.509(7) . ?
C19 C22 1.384(7) . ?
C20 C25 1.379(7) . ?
C24 C31 1.495(6) . ?

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
Br1 Mo1 Br3 85.915(17) . . ?
S7 Mo1 Br3 136.76(3) . . ?
S7 Mo1 Br1 80.71(3) . . ?
S7 Mo1 S8 81.23(3) . . ?
S7 Mo1 C6 84.70(10) . . ?
S7 Mo1 C18 111.28(12) . . ?
S7 Mo1 C24 141.29(11) . . ?
S8 Mo1 Br3 78.83(3) . . ?
S8 Mo1 Br1 133.55(3) . . ?
S8 Mo1 C6 122.32(10) . . ?
S8 Mo1 C18 144.53(11) . . ?
S8 Mo1 C24 119.58(12) . . ?
C3 Mo1 Br3 124.91(10) . . ?
C3 Mo1 Br1 133.41(10) . . ?
C3 Mo1 S7 92.79(11) . . ?
C3 Mo1 S8 89.84(11) . . ?
C3 Mo1 C6 35.38(14) . . ?
C3 Mo1 C9 36.30(14) . . ?
C3 Mo1 C18 57.55(14) . . ?
C3 Mo1 C24 57.94(14) . . ?
C6 Mo1 Br3 138.09(10) . . ?
C6 Mo1 Br1 98.06(10) . . ?
C6 Mo1 C18 34.01(14) . . ?
C6 Mo1 C24 56.67(14) . . ?
C9 Mo1 Br3 89.23(10) . . ?
C9 Mo1 Br1 134.84(12) . . ?
C9 Mo1 S7 128.37(11) . . ?
C9 Mo1 S8 88.89(12) . . ?
C9 Mo1 C6 58.69(13) . . ?
C9 Mo1 C18 56.92(15) . . ?
C9 Mo1 C24 34.27(16) . . ?
C18 Mo1 Br3 107.17(11) . . ?
C18 Mo1 Br1 81.89(10) . . ?
C24 Mo1 Br3 81.53(10) . . ?
C24 Mo1 Br1 100.76(12) . . ?
C24 Mo1 C18 33.20(15) . . ?
Br5 Mo2 Br4 86.046(19) . . ?
S9 Mo2 Br4 134.60(3) . . ?
S9 Mo2 Br5 81.15(3) . . ?
S9 Mo2 C12 141.30(12) . . ?
S9 Mo2 C15 110.28(14) . . ?
S9 Mo2 C17 84.13(12) . . ?
S10 Mo2 Br4 78.48(3) . . ?
S10 Mo2 Br5 135.91(3) . . ?
S10 Mo2 S9 81.13(3) . . ?
S10 Mo2 C12 119.63(11) . . ?
S10 Mo2 C15 144.35(10) . . ?
S10 Mo2 C17 121.08(13) . . ?
C1 Mo2 Br4 91.70(10) . . ?
C1 Mo2 Br5 133.53(10) . . ?
C1 Mo2 S9 127.84(11) . . ?
C1 Mo2 S10 88.37(10) . . ?
C1 Mo2 C12 34.94(14) . . ?
C1 Mo2 C15 57.55(14) . . ?
C1 Mo2 C17 58.50(14) . . ?
C2 Mo2 Br4 126.51(10) . . ?
C2 Mo2 Br5 131.94(11) . . ?
C2 Mo2 S9 92.95(10) . . ?
C2 Mo2 S10 88.99(11) . . ?
C2 Mo2 C1 35.57(14) . . ?
C2 Mo2 C12 58.18(14) . . ?
C2 Mo2 C15 57.64(15) . . ?
C2 Mo2 C17 35.33(15) . . ?
C12 Mo2 Br4 83.60(12) . . ?
C12 Mo2 Br5 98.94(10) . . ?
C12 Mo2 C15 33.99(16) . . ?
C15 Mo2 Br4 109.91(14) . . ?
C15 Mo2 Br5 79.74(10) . . ?
C17 Mo2 Br4 140.82(12) . . ?
C17 Mo2 Br5 96.72(11) . . ?
C17 Mo2 C12 57.30(16) . . ?
C17 Mo2 C15 34.07(17) . . ?
C4 S7 Mo1 107.39(13) . . ?
C7 S8 Mo1 107.28(14) . . ?
C5 S9 Mo2 107.05(13) . . ?
C8 S10 Mo2 107.73(13) . . ?
C2 C1 Mo2 71.8(2) . . ?
C2 C1 C12 107.8(4) . . ?
C2 C1 C21 126.4(4) . . ?
C12 C1 Mo2 75.4(2) . . ?
C12 C1 C21 125.4(4) . . ?
C21 C1 Mo2 124.5(3) . . ?
C1 C2 Mo2 72.7(2) . . ?
C1 C2 C17 107.7(4) . . ?
C1 C2 C28 125.8(4) . . ?
C17 C2 Mo2 74.2(2) . . ?
C17 C2 C28 125.9(4) . . ?
C28 C2 Mo2 125.6(3) . . ?
C6 C3 Mo1 74.5(2) . . ?
C6 C3 C9 106.9(4) . . ?
C6 C3 C16 125.7(4) . . ?
C9 C3 Mo1 73.0(2) . . ?
C9 C3 C16 126.6(4) . . ?
C16 C3 Mo1 125.7(3) . . ?
C7 C4 S7 118.7(3) . . ?
C7 C4 C14 119.7(4) . . ?
C14 C4 S7 121.5(3) . . ?
C8 C5 S9 118.5(3) . . ?
C10 C5 S9 122.2(3) . . ?
C10 C5 C8 119.3(4) . . ?
C3 C6 Mo1 70.1(2) . . ?
C3 C6 C23 126.3(4) . . ?
C18 C6 Mo1 76.2(2) . . ?
C18 C6 C3 108.1(4) . . ?
C18 C6 C23 125.0(4) . . ?
C23 C6 Mo1 126.4(3) . . ?
C4 C7 S8 118.7(3) . . ?
C4 C7 C11 119.6(4) . . ?
C11 C7 S8 121.7(3) . . ?
C5 C8 S10 118.7(3) . . ?
C13 C8 S10 121.6(3) . . ?
C13 C8 C5 119.6(4) . . ?
C3 C9 Mo1 70.7(2) . . ?
C3 C9 C26 127.2(5) . . ?
C24 C9 Mo1 76.8(2) . . ?
C24 C9 C3 107.3(4) . . ?
C24 C9 C26 125.3(4) . . ?
C26 C9 Mo1 121.9(3) . . ?
C19 C10 C5 120.1(4) . . ?
C20 C11 C7 119.7(4) . . ?
C1 C12 Mo2 69.6(2) . . ?
C1 C12 C27 126.4(5) . . ?
C15 C12 Mo2 74.0(2) . . ?
C15 C12 C1 107.9(4) . . ?
C15 C12 C27 125.4(4) . . ?
C27 C12 Mo2 126.9(3) . . ?
C22 C13 C8 119.7(4) . . ?
C25 C14 C4 119.4(4) . . ?
C12 C15 Mo2 72.0(2) . . ?
C12 C15 C29 125.3(5) . . ?
C17 C15 Mo2 70.5(2) . . ?
C17 C15 C12 108.4(4) . . ?
C17 C15 C29 125.9(5) . . ?
C29 C15 Mo2 128.8(3) . . ?
C2 C17 Mo2 70.4(2) . . ?
C2 C17 C33 125.3(5) . . ?
C15 C17 Mo2 75.4(3) . . ?
C15 C17 C2 108.1(4) . . ?
C15 C17 C33 126.1(5) . . ?
C33 C17 Mo2 125.9(3) . . ?
C6 C18 Mo1 69.8(2) . . ?
C6 C18 C32 125.9(5) . . ?
C24 C18 Mo1 73.1(2) . . ?
C24 C18 C6 108.8(4) . . ?
C24 C18 C32 125.0(5) . . ?
C32 C18 Mo1 127.7(3) . . ?
C10 C19 C22 120.6(4) . . ?
C25 C20 C11 120.2(4) . . ?
C13 C22 C19 120.6(4) . . ?
C9 C24 Mo1 68.9(2) . . ?
C9 C24 C31 125.1(5) . . ?
C18 C24 Mo1 73.7(2) . . ?
C18 C24 C9 108.8(4) . . ?
C18 C24 C31 125.8(5) . . ?
C31 C24 Mo1 129.2(3) . . ?
C14 C25 C20 121.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2161650'
loop_
_audit_author_name
_audit_author_address
'yahui li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 Mo N2 Ru S2'
_chemical_formula_sum            'C26 H36 Mo N2 Ru S2'
_chemical_formula_weight         637.70
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.1999(11)
_cell_length_b                   10.4937(9)
_cell_length_c                   19.7054(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.836(2)
_cell_angle_gamma                90
_cell_volume                     2726.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.234
_cell_measurement_theta_min      2.481
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1016 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.8461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.457
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      294.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4542
_reflns_number_total             6858
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+10.0340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N005(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00c), C00I(H00I), C00M(H00M), C00R(H00u)
2.c Idealised Me refined as rotating group:
 C00J(H00d,H00e,H00f), C00K(H00g,H00h,H00j), C00O(H00k,H00l,H00n), C00P(H00o,
 H00p,H00q), C00Q(H00r,H00s,H00t), C00S(H00v,H00w,H00x), C00T(H00y,H,Ha),
 C00U(H00z,Hb,Hc), C00V(H00,Hd,He), C00W(H0aa,Hf,Hg)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ru01 Ru 0.55120(3) 0.19076(4) 0.67058(2) 0.03274(11) Uani 1 1 d . . . . .
Mo02 Mo 0.46865(3) 0.11991(4) 0.78903(2) 0.03206(11) Uani 1 1 d . . . . .
S003 S 0.40898(9) 0.28435(11) 0.71141(6) 0.0345(3) Uani 1 1 d . . . . .
S004 S 0.64384(10) 0.36430(14) 0.72027(7) 0.0496(3) Uani 1 1 d . . . . .
N005 N 0.6095(3) 0.0809(4) 0.75172(19) 0.0447(11) Uani 1 1 d . . . . .
H00A H 0.620243 -0.000679 0.741943 0.054 Uiso 1 1 calc R . . . .
H00B H 0.661876 0.115305 0.775246 0.054 Uiso 1 1 calc R . . . .
N006 N 0.3963(3) 0.0008(4) 0.7594(2) 0.0449(10) Uani 1 1 d . . . . .
C007 C 0.4467(4) 0.4409(5) 0.7370(2) 0.0388(11) Uani 1 1 d . . . . .
C008 C 0.5486(4) 0.4740(5) 0.7382(2) 0.0433(12) Uani 1 1 d . . . . .
C009 C 0.5608(4) 0.1658(5) 0.9025(2) 0.0456(13) Uani 1 1 d . . . . .
C00A C 0.5104(4) 0.0439(5) 0.9010(2) 0.0445(13) Uani 1 1 d . . . . .
C00B C 0.3721(5) 0.5293(5) 0.7512(3) 0.0532(15) Uani 1 1 d . . . . .
H00C H 0.304385 0.504772 0.750162 0.064 Uiso 1 1 calc R . . . .
C00C C 0.4934(4) 0.2234(5) 0.5646(2) 0.0454(13) Uani 1 1 d . . . . .
C00D C 0.5982(4) 0.2316(5) 0.5652(2) 0.0467(13) Uani 1 1 d . . . . .
C00E C 0.4035(4) 0.0659(5) 0.8977(2) 0.0400(12) Uani 1 1 d . . . . .
C00F C 0.3902(4) 0.1994(5) 0.8892(2) 0.0409(12) Uani 1 1 d . . . . .
C00G C 0.4884(4) 0.2599(5) 0.8963(2) 0.0473(13) Uani 1 1 d . . . . .
C00H C 0.6398(4) 0.1172(6) 0.5882(3) 0.0547(15) Uani 1 1 d . . . . .
C00I C 0.5736(5) 0.6016(5) 0.7541(3) 0.0573(15) Uani 1 1 d . . . . .
H00I H 0.641226 0.627025 0.755646 0.069 Uiso 1 1 calc R . . . .
C00J C 0.3236(5) -0.0328(6) 0.9007(3) 0.0652(18) Uani 1 1 d . . . . .
H00D H 0.260528 0.000880 0.882103 0.098 Uiso 1 1 calc GR . . . .
H00E H 0.316061 -0.057471 0.947055 0.098 Uiso 1 1 calc GR . . . .
H00F H 0.342420 -0.105772 0.874740 0.098 Uiso 1 1 calc GR . . . .
C00K C 0.5607(5) -0.0834(6) 0.9130(3) 0.0688(18) Uani 1 1 d . . . . .
H00G H 0.513296 -0.150186 0.901217 0.103 Uiso 1 1 calc GR . . . .
H00H H 0.582438 -0.090933 0.960020 0.103 Uiso 1 1 calc GR . . . .
H00J H 0.618313 -0.090252 0.885362 0.103 Uiso 1 1 calc GR . . . .
C00L C 0.5591(7) 0.0322(5) 0.6001(3) 0.073(2) Uani 1 1 d . . . . .
C00M C 0.3987(6) 0.6533(6) 0.7667(3) 0.0686(19) Uani 1 1 d . . . . .
H00M H 0.349223 0.712619 0.776740 0.082 Uiso 1 1 calc R . . . .
C00N C 0.4663(5) 0.0987(7) 0.5853(3) 0.0653(19) Uani 1 1 d . . . . .
C00O C 0.2910(5) 0.2683(7) 0.8844(3) 0.0713(19) Uani 1 1 d . . . . .
H00K H 0.294805 0.337556 0.852817 0.107 Uiso 1 1 calc GR . . . .
H00L H 0.276073 0.300971 0.928304 0.107 Uiso 1 1 calc GR . . . .
H00N H 0.238333 0.210527 0.868987 0.107 Uiso 1 1 calc GR . . . .
C00P C 0.5061(6) 0.4005(6) 0.9030(3) 0.077(2) Uani 1 1 d . . . . .
H00O H 0.561088 0.425055 0.875695 0.116 Uiso 1 1 calc GR . . . .
H00P H 0.522870 0.421080 0.949733 0.116 Uiso 1 1 calc GR . . . .
H00Q H 0.445790 0.445478 0.888010 0.116 Uiso 1 1 calc GR . . . .
C00Q C 0.6735(4) 0.1848(7) 0.9110(3) 0.078(2) Uani 1 1 d . . . . .
H00R H 0.707040 0.104023 0.907518 0.117 Uiso 1 1 calc GR . . . .
H00S H 0.690027 0.221560 0.954723 0.117 Uiso 1 1 calc GR . . . .
H00T H 0.695378 0.240789 0.876087 0.117 Uiso 1 1 calc GR . . . .
C00R C 0.4997(6) 0.6887(6) 0.7673(3) 0.0704(19) Uani 1 1 d . . . . .
H00U H 0.517779 0.772728 0.776824 0.085 Uiso 1 1 calc R . . . .
C00S C 0.6571(6) 0.3466(7) 0.5433(4) 0.101(3) Uani 1 1 d . . . . .
H00V H 0.635359 0.420454 0.567396 0.151 Uiso 1 1 calc GR . . . .
H00W H 0.645332 0.359571 0.495384 0.151 Uiso 1 1 calc GR . . . .
H00X H 0.728204 0.332812 0.553375 0.151 Uiso 1 1 calc GR . . . .
C00T C 0.4228(6) 0.3299(8) 0.5398(3) 0.104(3) Uani 1 1 d . . . . .
H00Y H 0.354698 0.310434 0.551351 0.156 Uiso 1 1 calc GR . . . .
H H 0.425331 0.338058 0.491406 0.156 Uiso 1 1 calc GR . . . .
HA H 0.443782 0.408571 0.561059 0.156 Uiso 1 1 calc GR . . . .
C00U C 0.3597(7) 0.0497(11) 0.5867(4) 0.155(5) Uani 1 1 d . . . . .
H00Z H 0.359552 -0.030684 0.609937 0.232 Uiso 1 1 calc GR . . . .
HB H 0.332381 0.038729 0.540976 0.232 Uiso 1 1 calc GR . . . .
HC H 0.318830 0.109651 0.609956 0.232 Uiso 1 1 calc GR . . . .
C00V C 0.7514(6) 0.0834(10) 0.5928(3) 0.131(4) Uani 1 1 d . . . . .
H00 H 0.790176 0.156406 0.607826 0.196 Uiso 1 1 calc GR . . . .
HD H 0.772211 0.057239 0.548957 0.196 Uiso 1 1 calc GR . . . .
HE H 0.762638 0.014953 0.624673 0.196 Uiso 1 1 calc GR . . . .
C00W C 0.5643(11) -0.1062(7) 0.6197(4) 0.188(7) Uani 1 1 d . . . . .
H0AA H 0.623013 -0.120445 0.649507 0.282 Uiso 1 1 calc GR . . . .
HF H 0.568917 -0.157480 0.579668 0.282 Uiso 1 1 calc GR . . . .
HG H 0.504380 -0.128958 0.642598 0.282 Uiso 1 1 calc GR . . . .


_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
Ru01 Mo02 2.7277(6) . ?
Ru01 S003 2.2991(12) . ?
Ru01 S004 2.3774(14) . ?
Ru01 N005 2.087(4) . ?
Ru01 C00C 2.215(5) . ?
Ru01 C00D 2.238(5) . ?
Ru01 C00H 2.188(5) . ?
Ru01 C00L 2.174(5) . ?
Ru01 C00N 2.196(5) . ?
Mo02 S003 2.4122(12) . ?
Mo02 N005 2.074(4) . ?
Mo02 N006 1.661(4) . ?
Mo02 C009 2.538(5) . ?
Mo02 C00A 2.385(5) . ?
Mo02 C00E 2.415(5) . ?
Mo02 C00F 2.423(5) . ?
Mo02 C00G 2.577(5) . ?
S003 C007 1.782(5) . ?
S004 C008 1.754(5) . ?
C007 C008 1.388(7) . ?
C007 C00B 1.391(7) . ?
C008 C00I 1.411(7) . ?
C009 C00A 1.441(7) . ?
C009 C00G 1.375(7) . ?
C009 C00Q 1.502(7) . ?
C00A C00E 1.428(7) . ?
C00A C00K 1.505(7) . ?
C00B C00M 1.378(8) . ?
C00C C00D 1.385(7) . ?
C00C C00N 1.421(8) . ?
C00C C00T 1.520(8) . ?
C00D C00H 1.386(8) . ?
C00D C00S 1.510(8) . ?
C00E C00F 1.421(7) . ?
C00E C00J 1.481(7) . ?
C00F C00G 1.444(7) . ?
C00F C00O 1.495(7) . ?
C00G C00P 1.499(7) . ?
C00H C00L 1.418(9) . ?
C00H C00V 1.514(8) . ?
C00I C00R 1.371(9) . ?
C00L C00N 1.427(9) . ?
C00L C00W 1.503(9) . ?
C00M C00R 1.384(9) . ?
C00N C00U 1.500(9) . ?

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
S003 Ru01 Mo02 56.58(3) . . ?
S003 Ru01 S004 86.61(5) . . ?
S004 Ru01 Mo02 94.33(4) . . ?
N005 Ru01 Mo02 48.82(11) . . ?
N005 Ru01 S003 104.14(11) . . ?
N005 Ru01 S004 86.86(13) . . ?
N005 Ru01 C00C 154.77(19) . . ?
N005 Ru01 C00D 135.08(18) . . ?
N005 Ru01 C00H 100.57(18) . . ?
N005 Ru01 C00L 92.2(2) . . ?
N005 Ru01 C00N 119.8(2) . . ?
C00C Ru01 Mo02 135.69(14) . . ?
C00C Ru01 S003 90.85(13) . . ?
C00C Ru01 S004 114.61(16) . . ?
C00C Ru01 C00D 36.25(19) . . ?
C00D Ru01 Mo02 170.76(14) . . ?
C00D Ru01 S003 120.76(15) . . ?
C00D Ru01 S004 94.31(15) . . ?
C00H Ru01 Mo02 142.16(17) . . ?
C00H Ru01 S003 152.38(15) . . ?
C00H Ru01 S004 107.03(18) . . ?
C00H Ru01 C00C 61.74(19) . . ?
C00H Ru01 C00D 36.5(2) . . ?
C00H Ru01 C00N 63.2(2) . . ?
C00L Ru01 Mo02 111.85(17) . . ?
C00L Ru01 S003 128.1(2) . . ?
C00L Ru01 S004 144.1(2) . . ?
C00L Ru01 C00C 62.7(2) . . ?
C00L Ru01 C00D 61.9(2) . . ?
C00L Ru01 C00H 37.9(2) . . ?
C00L Ru01 C00N 38.1(3) . . ?
C00N Ru01 Mo02 108.93(15) . . ?
C00N Ru01 S003 93.51(19) . . ?
C00N Ru01 S004 152.18(19) . . ?
C00N Ru01 C00C 37.6(2) . . ?
C00N Ru01 C00D 61.9(2) . . ?
S003 Mo02 Ru01 52.71(3) . . ?
S003 Mo02 C009 123.37(13) . . ?
S003 Mo02 C00E 127.65(13) . . ?
S003 Mo02 C00F 97.54(13) . . ?
S003 Mo02 C00G 97.42(13) . . ?
N005 Mo02 Ru01 49.25(11) . . ?
N005 Mo02 S003 100.77(11) . . ?
N005 Mo02 C009 87.20(17) . . ?
N005 Mo02 C00A 95.27(17) . . ?
N005 Mo02 C00E 129.28(16) . . ?
N005 Mo02 C00F 141.61(16) . . ?
N005 Mo02 C00G 110.32(18) . . ?
N006 Mo02 Ru01 98.70(14) . . ?
N006 Mo02 S003 98.69(15) . . ?
N006 Mo02 N005 103.69(19) . . ?
N006 Mo02 C009 133.99(19) . . ?
N006 Mo02 C00A 100.15(19) . . ?
N006 Mo02 C00E 84.90(18) . . ?
N006 Mo02 C00F 106.51(19) . . ?
N006 Mo02 C00G 138.62(18) . . ?
C009 Mo02 Ru01 120.53(12) . . ?
C009 Mo02 C00G 31.17(17) . . ?
C00A Mo02 Ru01 143.04(13) . . ?
C00A Mo02 S003 151.53(13) . . ?
C00A Mo02 C009 33.86(17) . . ?
C00A Mo02 C00E 34.62(17) . . ?
C00A Mo02 C00F 56.60(17) . . ?
C00A Mo02 C00G 54.70(17) . . ?
C00E Mo02 Ru01 176.32(12) . . ?
C00E Mo02 C009 55.90(16) . . ?
C00E Mo02 C00F 34.17(17) . . ?
C00E Mo02 C00G 55.42(17) . . ?
C00F Mo02 Ru01 143.95(13) . . ?
C00F Mo02 C009 54.69(17) . . ?
C00F Mo02 C00G 33.39(17) . . ?
C00G Mo02 Ru01 121.20(12) . . ?
Ru01 S003 Mo02 70.71(4) . . ?
C007 S003 Ru01 105.74(17) . . ?
C007 S003 Mo02 113.69(15) . . ?
C008 S004 Ru01 103.09(18) . . ?
Mo02 N005 Ru01 81.92(14) . . ?
C008 C007 S003 119.5(4) . . ?
C008 C007 C00B 121.6(5) . . ?
C00B C007 S003 118.7(4) . . ?
C007 C008 S004 122.4(4) . . ?
C007 C008 C00I 117.2(5) . . ?
C00I C008 S004 120.4(5) . . ?
C00A C009 Mo02 67.2(3) . . ?
C00A C009 C00Q 125.0(6) . . ?
C00G C009 Mo02 76.0(3) . . ?
C00G C009 C00A 108.6(5) . . ?
C00G C009 C00Q 126.5(6) . . ?
C00Q C009 Mo02 123.5(4) . . ?
C009 C00A Mo02 78.9(3) . . ?
C009 C00A C00K 125.8(5) . . ?
C00E C00A Mo02 73.8(3) . . ?
C00E C00A C009 108.2(5) . . ?
C00E C00A C00K 125.3(5) . . ?
C00K C00A Mo02 121.5(3) . . ?
C00M C00B C007 120.0(6) . . ?
C00D C00C Ru01 72.8(3) . . ?
C00D C00C C00N 108.6(5) . . ?
C00D C00C C00T 123.6(6) . . ?
C00N C00C Ru01 70.5(3) . . ?
C00N C00C C00T 127.6(6) . . ?
C00T C00C Ru01 126.4(4) . . ?
C00C C00D Ru01 71.0(3) . . ?
C00C C00D C00H 109.2(5) . . ?
C00C C00D C00S 125.2(6) . . ?
C00H C00D Ru01 69.8(3) . . ?
C00H C00D C00S 125.7(6) . . ?
C00S C00D Ru01 126.0(4) . . ?
C00A C00E Mo02 71.5(3) . . ?
C00A C00E C00J 126.1(5) . . ?
C00F C00E Mo02 73.2(3) . . ?
C00F C00E C00A 106.2(5) . . ?
C00F C00E C00J 127.6(5) . . ?
C00J C00E Mo02 119.0(3) . . ?
C00E C00F Mo02 72.6(3) . . ?
C00E C00F C00G 108.5(5) . . ?
C00E C00F C00O 125.9(5) . . ?
C00G C00F Mo02 79.2(3) . . ?
C00G C00F C00O 125.0(5) . . ?
C00O C00F Mo02 121.5(3) . . ?
C009 C00G Mo02 72.8(3) . . ?
C009 C00G C00F 108.0(5) . . ?
C009 C00G C00P 126.5(6) . . ?
C00F C00G Mo02 67.4(3) . . ?
C00F C00G C00P 125.2(6) . . ?
C00P C00G Mo02 130.0(4) . . ?
C00D C00H Ru01 73.7(3) . . ?
C00D C00H C00L 108.1(5) . . ?
C00D C00H C00V 126.3(7) . . ?
C00L C00H Ru01 70.5(3) . . ?
C00L C00H C00V 125.4(7) . . ?
C00V C00H Ru01 126.3(4) . . ?
C00R C00I C008 120.9(6) . . ?
C00H C00L Ru01 71.6(3) . . ?
C00H C00L C00N 107.6(5) . . ?
C00H C00L C00W 128.7(9) . . ?
C00N C00L Ru01 71.8(3) . . ?
C00N C00L C00W 123.5(9) . . ?
C00W C00L Ru01 125.3(4) . . ?
C00B C00M C00R 119.3(6) . . ?
C00C C00N Ru01 71.9(3) . . ?
C00C C00N C00L 106.5(5) . . ?
C00C C00N C00U 124.7(8) . . ?
C00L C00N Ru01 70.1(3) . . ?
C00L C00N C00U 128.7(8) . . ?
C00U C00N Ru01 125.5(4) . . ?
C00I C00R C00M 121.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2161603'
loop_
_audit_author_name
_audit_author_address
'yahui li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H34 Br2 Mo Ru S2, F6 P'
_chemical_formula_sum            'C26 H34 Br2 F6 Mo P Ru S2'
_chemical_formula_weight         912.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   28.2657(16)
_cell_length_b                   8.3531(5)
_cell_length_c                   27.0412(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6384.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      27.384
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0923 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.7889.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38817
_diffrn_reflns_point_group_measured_fraction_full 0.809
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      230.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.583
_reflns_Friedel_fraction_full    0.610
_reflns_Friedel_fraction_max     0.610
_reflns_number_gt                8010
_reflns_number_total             9073
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.562(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9073
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+12.4120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.438(12)
 0.562(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C56, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C3(H3A,H3B,H3C), C2(H2A,H2B,
 H2C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C1(H1A,
 H1B,H1C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C104(H10A,H10B,H10C), C103(H10D,H10E,H10F), C102(H10G,H10H,H10I), C101(H10J,
 H10K,H10L), C100(H10M,H10N,H10O)
5.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C61(H61), C69(H69), C76(H76), C110(H110), C109(H109), C106(H106),
 C105(H105)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Mo2 Mo 0.34167(3) -0.52629(9) 0.77733(4) 0.0292(2) Uani 1 1 d . . . . .
Ru3 Ru 0.09570(3) 0.97661(8) 0.50910(3) 0.0282(2) Uani 1 1 d . . . . .
Mo1 Mo 0.00066(3) 0.99098(8) 0.49938(4) 0.0257(2) Uani 1 1 d . . . . .
Ru2 Ru 0.24664(3) -0.50533(7) 0.78252(3) 0.0265(2) Uani 1 1 d . . . . .
Br5 Br 0.05476(4) 0.97355(15) 0.42546(5) 0.0478(3) Uani 1 1 d . . . . .
Br3 Br 0.29827(4) -0.49574(15) 0.85878(5) 0.0507(4) Uani 1 1 d . . . . .
Br2 Br 0.01183(4) 1.29381(11) 0.48936(7) 0.0602(4) Uani 1 1 d . . . . .
Br1 Br 0.32831(4) -0.82619(13) 0.79051(7) 0.0638(4) Uani 1 1 d . . . . .
S4 S 0.04684(8) 0.7399(3) 0.51333(12) 0.0362(6) Uani 1 1 d . . . . .
S1 S 0.28808(9) -0.5742(3) 0.71079(11) 0.0395(6) Uani 1 1 d . . . . .
S2 S 0.04373(9) 1.0407(3) 0.57377(11) 0.0383(6) Uani 1 1 d . . . . .
S3 S 0.29525(8) -0.2723(3) 0.76921(12) 0.0362(6) Uani 1 1 d . . . . .
P2 P 0.29309(11) 0.2464(5) 0.51390(17) 0.0698(11) Uani 1 1 d . . . . .
P1 P -0.04975(11) 0.7783(6) 0.26774(16) 0.0681(11) Uani 1 1 d . . . . .
C11 C 0.1809(4) -0.5013(12) 0.8276(5) 0.039(3) Uani 1 1 d . . . . .
C12 C -0.0710(4) 0.9988(12) 0.4553(5) 0.039(3) Uani 1 1 d . . . . .
C14 C -0.0729(3) 0.9750(12) 0.5402(5) 0.034(3) Uani 1 1 d . . . . .
C15 C 0.1799(4) -0.5202(12) 0.7431(5) 0.037(3) Uani 1 1 d . . . . .
C17 C 0.1726(3) -0.4153(11) 0.7836(5) 0.042(3) Uani 1 1 d . . . . .
C18 C 0.1667(4) 0.9891(15) 0.4735(5) 0.046(3) Uani 1 1 d . . . . .
C19 C -0.0628(3) 0.8223(11) 0.5194(4) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.1910(4) -0.6748(12) 0.7632(5) 0.040(3) Uani 1 1 d . . . . .
C21 C -0.0797(3) 1.0820(10) 0.5010(4) 0.037(3) Uani 1 1 d . . . . .
C23 C -0.0547(4) 0.7048(14) 0.4311(5) 0.052(3) Uani 1 1 d . . . . .
H23A H -0.047805 0.606429 0.448731 0.078 Uiso 1 1 calc R . . . .
H23B H -0.083579 0.691653 0.412126 0.078 Uiso 1 1 calc R . . . .
H23C H -0.028750 0.729396 0.408834 0.078 Uiso 1 1 calc R . . . .
C24 C 0.1922(4) -0.6632(12) 0.8135(5) 0.040(3) Uani 1 1 d . . . . .
C25 C -0.0607(3) 0.8377(11) 0.4670(4) 0.036(2) Uani 1 1 d . . . . .
C26 C 0.1541(3) 1.1417(13) 0.4915(5) 0.041(3) Uani 1 1 d . . . . .
C28 C 0.1580(4) -0.2433(13) 0.7783(6) 0.065(4) Uani 1 1 d . . . . .
H28A H 0.154943 -0.217008 0.743507 0.098 Uiso 1 1 calc R . . . .
H28B H 0.127888 -0.226825 0.794716 0.098 Uiso 1 1 calc R . . . .
H28C H 0.181772 -0.174947 0.793267 0.098 Uiso 1 1 calc R . . . .
C29 C -0.1001(4) 1.2482(11) 0.5053(6) 0.058(4) Uani 1 1 d . . . . .
H29A H -0.101143 1.297714 0.472878 0.087 Uiso 1 1 calc R . . . .
H29B H -0.131937 1.241950 0.518687 0.087 Uiso 1 1 calc R . . . .
H29C H -0.080494 1.311994 0.527154 0.087 Uiso 1 1 calc R . . . .
C30 C -0.0812(4) 1.0085(13) 0.5932(6) 0.049(3) Uani 1 1 d . . . . .
H30A H -0.073720 0.913965 0.612515 0.073 Uiso 1 1 calc R . . . .
H30B H -0.061157 1.096520 0.603636 0.073 Uiso 1 1 calc R . . . .
H30C H -0.114108 1.036980 0.598193 0.073 Uiso 1 1 calc R . . . .
C31 C 0.1974(4) -0.8279(13) 0.7344(6) 0.058(4) Uani 1 1 d . . . . .
H31A H 0.195165 -0.805384 0.699322 0.086 Uiso 1 1 calc R . . . .
H31B H 0.228203 -0.873304 0.741731 0.086 Uiso 1 1 calc R . . . .
H31C H 0.172911 -0.903500 0.743725 0.086 Uiso 1 1 calc R . . . .
C32 C -0.0631(4) 0.6691(12) 0.5477(5) 0.046(3) Uani 1 1 d . . . . .
H32A H -0.055179 0.581279 0.525755 0.068 Uiso 1 1 calc R . . . .
H32B H -0.039970 0.674771 0.574175 0.068 Uiso 1 1 calc R . . . .
H32C H -0.094284 0.651581 0.561655 0.068 Uiso 1 1 calc R . . . .
C35 C 0.1488(3) 1.1369(12) 0.5419(5) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.1999(5) -0.8020(14) 0.8492(6) 0.064(4) Uani 1 1 d . . . . .
H3A H 0.199175 -0.762662 0.882913 0.096 Uiso 1 1 calc R . . . .
H3B H 0.175146 -0.880988 0.844645 0.096 Uiso 1 1 calc R . . . .
H3C H 0.230441 -0.850859 0.842652 0.096 Uiso 1 1 calc R . . . .
C37 C 0.1561(3) 0.9761(15) 0.5583(5) 0.047(3) Uani 1 1 d . . . . .
C38 C 0.0429(3) 0.7175(14) 0.5789(5) 0.047(3) Uani 1 1 d . . . . .
C39 C 0.1682(3) 0.8861(13) 0.5154(7) 0.060(4) Uani 1 1 d . . . . .
C2 C 0.1713(5) -0.4840(17) 0.6885(6) 0.060(4) Uani 1 1 d . . . . .
H2A H 0.179245 -0.577483 0.668850 0.090 Uiso 1 1 calc R . . . .
H2B H 0.138311 -0.456890 0.683439 0.090 Uiso 1 1 calc R . . . .
H2C H 0.191027 -0.394678 0.678382 0.090 Uiso 1 1 calc R . . . .
F45 F 0.2523(4) 0.258(4) 0.5499(5) 0.288(14) Uani 1 1 d . . . . .
C47 C -0.0767(5) 1.0682(17) 0.4036(5) 0.066(4) Uani 1 1 d . . . . .
H47A H -0.083692 1.181623 0.405897 0.099 Uiso 1 1 calc R . . . .
H47B H -0.047592 1.053070 0.385150 0.099 Uiso 1 1 calc R . . . .
H47C H -0.102411 1.014023 0.386712 0.099 Uiso 1 1 calc R . . . .
C50 C 0.1799(5) 0.948(2) 0.4211(7) 0.092(6) Uani 1 1 d . . . . .
H50A H 0.187027 0.834251 0.418870 0.138 Uiso 1 1 calc R . . . .
H50B H 0.153761 0.973001 0.399243 0.138 Uiso 1 1 calc R . . . .
H50C H 0.207550 1.009016 0.411341 0.138 Uiso 1 1 calc R . . . .
C52 C 0.1404(5) 1.2759(17) 0.5753(7) 0.088(5) Uani 1 1 d . . . . .
H52A H 0.137984 1.238622 0.609169 0.132 Uiso 1 1 calc R . . . .
H52B H 0.166504 1.350651 0.572495 0.132 Uiso 1 1 calc R . . . .
H52C H 0.111190 1.328881 0.565931 0.132 Uiso 1 1 calc R . . . .
F53 F -0.0106(3) 0.741(3) 0.2345(6) 0.272(13) Uani 1 1 d . . . . .
C56 C 0.0426(4) 0.5638(16) 0.5994(6) 0.064(4) Uani 1 1 d . U . . .
H56 H 0.043395 0.471791 0.579453 0.077 Uiso 1 1 calc R . . . .
F57 F -0.0809(4) 0.759(2) 0.2238(5) 0.175(7) Uani 1 1 d . . . . .
C1 C 0.1754(4) -0.4368(18) 0.8780(5) 0.063(4) Uani 1 1 d . . . . .
H1A H 0.183216 -0.519108 0.901910 0.094 Uiso 1 1 calc R . . . .
H1B H 0.196452 -0.346093 0.882326 0.094 Uiso 1 1 calc R . . . .
H1C H 0.142954 -0.402538 0.882844 0.094 Uiso 1 1 calc R . . . .
C59 C 0.0419(3) 0.8516(16) 0.6055(5) 0.048(3) Uani 1 1 d . . . . .
F60 F 0.3249(4) 0.2384(19) 0.5606(5) 0.153(6) Uani 1 1 d . . . . .
C61 C 0.0409(4) 0.687(3) 0.6776(6) 0.085(6) Uani 1 1 d . . . . .
H61 H 0.041077 0.675585 0.712212 0.102 Uiso 1 1 calc R . . . .
F62 F -0.0898(4) 0.794(3) 0.3035(6) 0.212(10) Uani 1 1 d . . . . .
F64 F -0.0179(4) 0.795(3) 0.3126(5) 0.211(10) Uani 1 1 d . . . . .
F66 F 0.2610(3) 0.246(2) 0.4677(4) 0.171(7) Uani 1 1 d . . . . .
C69 C 0.0403(4) 0.844(2) 0.6572(5) 0.072(4) Uani 1 1 d . . . . .
H69 H 0.038988 0.936419 0.677056 0.087 Uiso 1 1 calc R . . . .
F70 F 0.2955(12) 0.423(2) 0.5145(9) 0.327(16) Uani 1 1 d . . . . .
F74 F 0.2871(13) 0.081(2) 0.5176(9) 0.353(19) Uani 1 1 d . . . . .
C75 C 0.1574(5) 0.915(2) 0.6106(6) 0.098(7) Uani 1 1 d . . . . .
H75A H 0.147547 0.998875 0.633023 0.148 Uiso 1 1 calc R . . . .
H75B H 0.136073 0.824106 0.613712 0.148 Uiso 1 1 calc R . . . .
H75C H 0.189300 0.881183 0.618710 0.148 Uiso 1 1 calc R . . . .
C76 C 0.0413(6) 0.553(3) 0.6498(9) 0.107(8) Uani 1 1 d . U . . .
H76 H 0.040553 0.452202 0.665058 0.129 Uiso 1 1 calc R . . . .
C77 C 0.1482(5) 1.2909(19) 0.4601(7) 0.103(7) Uani 1 1 d . . . . .
H77A H 0.153691 1.264528 0.425648 0.154 Uiso 1 1 calc R . . . .
H77B H 0.116327 1.332184 0.463978 0.154 Uiso 1 1 calc R . . . .
H77C H 0.170784 1.371464 0.470603 0.154 Uiso 1 1 calc R . . . .
C78 C 0.1814(5) 0.7113(15) 0.5169(8) 0.101(7) Uani 1 1 d . . . . .
H78A H 0.188303 0.674322 0.483681 0.152 Uiso 1 1 calc R . . . .
H78B H 0.209157 0.697150 0.537592 0.152 Uiso 1 1 calc R . . . .
H78C H 0.155317 0.649923 0.530432 0.152 Uiso 1 1 calc R . . . .
F80 F -0.0539(14) 0.605(3) 0.2765(10) 0.37(2) Uani 1 1 d . . . . .
C115 C 0.2917(3) -0.2508(13) 0.7051(5) 0.044(3) Uani 1 1 d . . . . .
C114 C 0.4212(4) -0.6138(12) 0.7874(7) 0.060(4) Uani 1 1 d . . . . .
C113 C 0.4068(3) -0.3562(13) 0.7809(7) 0.063(4) Uani 1 1 d . . . . .
C112 C 0.4117(4) -0.5982(19) 0.7388(5) 0.061(4) Uani 1 1 d . . . . .
C111 C 0.2886(3) -0.3902(16) 0.6767(4) 0.047(3) Uani 1 1 d . . . . .
C110 C 0.2915(5) -0.089(2) 0.6329(9) 0.086(6) Uani 1 1 d . . . . .
H110 H 0.293086 0.013310 0.618298 0.103 Uiso 1 1 calc R . . . .
C109 C 0.2870(4) -0.386(2) 0.6256(6) 0.084(5) Uani 1 1 d . . . . .
H109 H 0.285302 -0.479350 0.606104 0.101 Uiso 1 1 calc R . . . .
C108 C 0.4168(4) -0.4765(16) 0.8116(6) 0.055(4) Uani 1 1 d . . . . .
C107 C 0.4037(4) -0.429(2) 0.7315(6) 0.080(6) Uani 1 1 d . . . . .
C106 C 0.2925(4) -0.1052(16) 0.6799(7) 0.066(4) Uani 1 1 d . . . . .
H106 H 0.294009 -0.011397 0.699042 0.079 Uiso 1 1 calc R . . . .
C105 C 0.2881(5) -0.225(3) 0.6043(7) 0.107(8) Uani 1 1 d . . . . .
H105 H 0.286415 -0.213383 0.569779 0.128 Uiso 1 1 calc R . . . .
C104 C 0.4395(5) -0.7664(17) 0.8128(9) 0.121(9) Uani 1 1 d . . . . .
H10A H 0.440144 -0.853622 0.789151 0.181 Uiso 1 1 calc R . . . .
H10B H 0.471187 -0.747669 0.825305 0.181 Uiso 1 1 calc R . . . .
H10C H 0.418714 -0.794060 0.840053 0.181 Uiso 1 1 calc R . . . .
C103 C 0.4247(6) -0.446(3) 0.8668(8) 0.157(11) Uani 1 1 d . . . . .
H10D H 0.431533 -0.546461 0.883255 0.235 Uiso 1 1 calc R . . . .
H10E H 0.451157 -0.373299 0.871036 0.235 Uiso 1 1 calc R . . . .
H10F H 0.396443 -0.398798 0.880950 0.235 Uiso 1 1 calc R . . . .
C102 C 0.4048(5) -0.1809(17) 0.7933(10) 0.128(7) Uani 1 1 d . U . . .
H10G H 0.396711 -0.120419 0.763852 0.191 Uiso 1 1 calc R . . . .
H10H H 0.381000 -0.162946 0.818524 0.191 Uiso 1 1 calc R . . . .
H10I H 0.435405 -0.146139 0.805473 0.191 Uiso 1 1 calc R . . . .
C101 C 0.4145(6) -0.719(3) 0.6982(9) 0.172(14) Uani 1 1 d . . . . .
H10J H 0.405235 -0.669316 0.667197 0.259 Uiso 1 1 calc R . . . .
H10K H 0.446664 -0.758260 0.695502 0.259 Uiso 1 1 calc R . . . .
H10L H 0.393370 -0.807386 0.705387 0.259 Uiso 1 1 calc R . . . .
C100 C 0.4031(6) -0.360(3) 0.6829(9) 0.154(9) Uani 1 1 d . U . . .
H10M H 0.397330 -0.246112 0.685406 0.231 Uiso 1 1 calc R . . . .
H10N H 0.433450 -0.378384 0.667067 0.231 Uiso 1 1 calc R . . . .
H10O H 0.378288 -0.409769 0.663511 0.231 Uiso 1 1 calc R . . . .
F2 F 0.3341(3) 0.247(2) 0.4774(5) 0.185(8) Uani 1 1 d . . . . .
F1 F -0.0458(13) 0.947(2) 0.2662(8) 0.326(19) 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
Mo2 Ru2 2.6954(11) . ?
Mo2 Br3 2.5341(18) . ?
Mo2 Br1 2.5583(13) . ?
Mo2 S1 2.386(3) . ?
Mo2 S3 2.504(2) . ?
Mo2 C114 2.379(10) . ?
Mo2 C113 2.328(10) . ?
Mo2 C112 2.315(12) . ?
Mo2 C108 2.355(12) . ?
Mo2 C107 2.295(11) . ?
Ru3 Mo1 2.7020(11) . ?
Ru3 Br5 2.5407(17) . ?
Ru3 S4 2.414(2) . ?
Ru3 S2 2.346(3) . ?
Ru3 C18 2.228(12) . ?
Ru3 C26 2.203(9) . ?
Ru3 C35 2.198(10) . ?
Ru3 C37 2.165(11) . ?
Ru3 C39 2.191(10) . ?
Mo1 Br5 2.5211(17) . ?
Mo1 Br2 2.5636(11) . ?
Mo1 S4 2.499(2) . ?
Mo1 S2 2.388(3) . ?
Mo1 C12 2.351(11) . ?
Mo1 C14 2.358(10) . ?
Mo1 C19 2.345(9) . ?
Mo1 C21 2.397(9) . ?
Mo1 C25 2.327(9) . ?
Ru2 Br3 2.5278(16) . ?
Ru2 S1 2.338(3) . ?
Ru2 S3 2.409(2) . ?
Ru2 C11 2.222(11) . ?
Ru2 C15 2.171(11) . ?
Ru2 C17 2.224(9) . ?
Ru2 C20 2.178(10) . ?
Ru2 C24 2.194(10) . ?
S4 C38 1.786(13) . ?
S1 C111 1.792(12) . ?
S2 C59 1.799(13) . ?
S3 C115 1.746(13) . ?
P2 F45 1.512(13) . ?
P2 F60 1.552(11) . ?
P2 F66 1.545(11) . ?
P2 F70 1.473(17) . ?
P2 F74 1.395(17) . ?
P2 F2 1.522(12) . ?
P1 F53 1.458(12) . ?
P1 F57 1.487(12) . ?
P1 F62 1.495(13) . ?
P1 F64 1.518(13) . ?
P1 F80 1.47(2) . ?
P1 F1 1.414(17) . ?
C11 C17 1.410(18) . ?
C11 C24 1.440(14) . ?
C11 C1 1.473(19) . ?
C12 C21 1.438(17) . ?
C12 C25 1.413(14) . ?
C12 C47 1.524(18) . ?
C14 C19 1.423(13) . ?
C14 C21 1.400(16) . ?
C14 C30 1.478(19) . ?
C15 C17 1.417(18) . ?
C15 C20 1.437(15) . ?
C15 C2 1.53(2) . ?
C17 C28 1.502(13) . ?
C18 C26 1.410(17) . ?
C18 C39 1.424(19) . ?
C18 C50 1.51(2) . ?
C19 C25 1.424(15) . ?
C19 C32 1.491(14) . ?
C20 C24 1.364(16) . ?
C20 C31 1.508(15) . ?
C21 C29 1.508(12) . ?
C23 C25 1.485(15) . ?
C24 C3 1.524(15) . ?
C26 C35 1.372(17) . ?
C26 C77 1.517(17) . ?
C35 C37 1.430(15) . ?
C35 C52 1.489(17) . ?
C37 C39 1.42(2) . ?
C37 C75 1.504(19) . ?
C38 C56 1.399(16) . ?
C38 C59 1.332(17) . ?
C39 C78 1.507(16) . ?
C56 C76 1.36(3) . ?
C59 C69 1.399(18) . ?
C61 C69 1.43(2) . ?
C61 C76 1.35(3) . ?
C115 C111 1.398(17) . ?
C115 C106 1.394(15) . ?
C114 C112 1.35(2) . ?
C114 C108 1.328(18) . ?
C114 C104 1.538(17) . ?
C113 C108 1.33(2) . ?
C113 C107 1.47(2) . ?
C113 C102 1.503(18) . ?
C112 C107 1.44(2) . ?
C112 C101 1.49(2) . ?
C111 C109 1.384(19) . ?
C110 C106 1.28(2) . ?
C110 C105 1.38(3) . ?
C109 C105 1.47(3) . ?
C108 C103 1.53(3) . ?
C107 C100 1.43(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
Br3 Mo2 Ru2 57.71(4) . . ?
Br3 Mo2 Br1 84.61(6) . . ?
Br1 Mo2 Ru2 84.79(4) . . ?
S1 Mo2 Ru2 54.37(7) . . ?
S1 Mo2 Br3 111.42(8) . . ?
S1 Mo2 Br1 81.21(8) . . ?
S1 Mo2 S3 75.12(10) . . ?
S3 Mo2 Ru2 55.06(5) . . ?
S3 Mo2 Br3 74.76(8) . . ?
S3 Mo2 Br1 139.86(7) . . ?
C114 Mo2 Ru2 162.8(3) . . ?
C114 Mo2 Br3 112.9(4) . . ?
C114 Mo2 Br1 79.8(3) . . ?
C114 Mo2 S1 129.4(4) . . ?
C114 Mo2 S3 140.0(3) . . ?
C113 Mo2 Ru2 138.3(3) . . ?
C113 Mo2 Br3 106.6(5) . . ?
C113 Mo2 Br1 135.1(3) . . ?
C113 Mo2 S1 129.5(5) . . ?
C113 Mo2 S3 84.3(3) . . ?
C113 Mo2 C114 55.6(4) . . ?
C113 Mo2 C108 33.1(5) . . ?
C112 Mo2 Ru2 153.1(3) . . ?
C112 Mo2 Br3 146.2(4) . . ?
C112 Mo2 Br1 86.3(4) . . ?
C112 Mo2 S1 99.2(3) . . ?
C112 Mo2 S3 128.9(4) . . ?
C112 Mo2 C114 33.3(5) . . ?
C112 Mo2 C113 60.1(5) . . ?
C112 Mo2 C108 56.8(5) . . ?
C108 Mo2 Ru2 150.1(4) . . ?
C108 Mo2 Br3 94.4(4) . . ?
C108 Mo2 Br1 104.5(3) . . ?
C108 Mo2 S1 154.1(4) . . ?
C108 Mo2 S3 110.9(3) . . ?
C108 Mo2 C114 32.6(4) . . ?
C107 Mo2 Ru2 140.0(3) . . ?
C107 Mo2 Br3 143.4(6) . . ?
C107 Mo2 Br1 122.3(5) . . ?
C107 Mo2 S1 97.9(4) . . ?
C107 Mo2 S3 93.1(5) . . ?
C107 Mo2 C114 56.5(5) . . ?
C107 Mo2 C113 37.1(6) . . ?
C107 Mo2 C112 36.5(6) . . ?
C107 Mo2 C108 57.4(5) . . ?
Br5 Ru3 Mo1 57.39(4) . . ?
S4 Ru3 Mo1 58.14(6) . . ?
S4 Ru3 Br5 76.90(8) . . ?
S2 Ru3 Mo1 55.92(7) . . ?
S2 Ru3 Br5 112.38(8) . . ?
S2 Ru3 S4 78.07(10) . . ?
C18 Ru3 Mo1 148.4(4) . . ?
C18 Ru3 Br5 91.5(4) . . ?
C18 Ru3 S4 125.0(3) . . ?
C18 Ru3 S2 151.1(3) . . ?
C26 Ru3 Mo1 134.1(3) . . ?
C26 Ru3 Br5 98.9(3) . . ?
C26 Ru3 S4 162.1(3) . . ?
C26 Ru3 S2 119.2(3) . . ?
C26 Ru3 C18 37.1(4) . . ?
C35 Ru3 Mo1 133.7(3) . . ?
C35 Ru3 Br5 132.6(3) . . ?
C35 Ru3 S4 150.5(3) . . ?
C35 Ru3 S2 89.3(3) . . ?
C35 Ru3 C18 62.0(4) . . ?
C35 Ru3 C26 36.3(4) . . ?
C37 Ru3 Mo1 147.6(4) . . ?
C37 Ru3 Br5 155.0(3) . . ?
C37 Ru3 S4 114.9(3) . . ?
C37 Ru3 S2 92.1(4) . . ?
C37 Ru3 C18 63.6(5) . . ?
C37 Ru3 C26 62.8(4) . . ?
C37 Ru3 C35 38.3(4) . . ?
C37 Ru3 C39 38.1(5) . . ?
C39 Ru3 Mo1 162.3(3) . . ?
C39 Ru3 Br5 119.5(5) . . ?
C39 Ru3 S4 104.4(3) . . ?
C39 Ru3 S2 127.3(5) . . ?
C39 Ru3 C18 37.6(5) . . ?
C39 Ru3 C26 62.1(4) . . ?
C39 Ru3 C35 62.6(4) . . ?
Br5 Mo1 Ru3 58.09(4) . . ?
Br5 Mo1 Br2 84.17(5) . . ?
Br2 Mo1 Ru3 86.08(4) . . ?
S4 Mo1 Ru3 55.15(6) . . ?
S4 Mo1 Br5 75.78(8) . . ?
S4 Mo1 Br2 141.23(7) . . ?
S2 Mo1 Ru3 54.46(7) . . ?
S2 Mo1 Br5 111.63(8) . . ?
S2 Mo1 Br2 81.64(8) . . ?
S2 Mo1 S4 75.67(10) . . ?
S2 Mo1 C21 114.4(3) . . ?
C12 Mo1 Ru3 155.1(3) . . ?
C12 Mo1 Br5 97.1(3) . . ?
C12 Mo1 Br2 91.4(2) . . ?
C12 Mo1 S4 123.4(3) . . ?
C12 Mo1 S2 149.5(3) . . ?
C12 Mo1 C14 58.6(4) . . ?
C12 Mo1 C21 35.2(4) . . ?
C14 Mo1 Ru3 146.0(3) . . ?
C14 Mo1 Br5 154.5(3) . . ?
C14 Mo1 Br2 102.4(2) . . ?
C14 Mo1 S4 110.0(3) . . ?
C14 Mo1 S2 93.7(3) . . ?
C14 Mo1 C21 34.2(4) . . ?
C19 Mo1 Ru3 135.4(2) . . ?
C19 Mo1 Br5 127.8(3) . . ?
C19 Mo1 Br2 135.4(2) . . ?
C19 Mo1 S4 82.0(2) . . ?
C19 Mo1 S2 107.5(3) . . ?
C19 Mo1 C12 58.3(4) . . ?
C19 Mo1 C14 35.2(3) . . ?
C19 Mo1 C21 57.4(3) . . ?
C21 Mo1 Ru3 162.7(2) . . ?
C21 Mo1 Br5 127.4(3) . . ?
C21 Mo1 Br2 78.8(2) . . ?
C21 Mo1 S4 139.4(2) . . ?
C25 Mo1 Ru3 138.9(2) . . ?
C25 Mo1 Br5 97.0(3) . . ?
C25 Mo1 Br2 126.5(3) . . ?
C25 Mo1 S4 89.1(2) . . ?
C25 Mo1 S2 142.4(3) . . ?
C25 Mo1 C12 35.2(3) . . ?
C25 Mo1 C14 59.2(4) . . ?
C25 Mo1 C19 35.5(4) . . ?
C25 Mo1 C21 58.3(3) . . ?
Br3 Ru2 Mo2 57.94(4) . . ?
S1 Ru2 Mo2 56.05(7) . . ?
S1 Ru2 Br3 113.29(8) . . ?
S1 Ru2 S3 77.82(10) . . ?
S3 Ru2 Mo2 58.43(6) . . ?
S3 Ru2 Br3 76.52(8) . . ?
C11 Ru2 Mo2 149.6(4) . . ?
C11 Ru2 Br3 92.0(4) . . ?
C11 Ru2 S1 151.4(3) . . ?
C11 Ru2 S3 123.1(3) . . ?
C11 Ru2 C17 37.0(5) . . ?
C15 Ru2 Mo2 146.8(4) . . ?
C15 Ru2 Br3 154.7(4) . . ?
C15 Ru2 S1 90.8(4) . . ?
C15 Ru2 S3 117.9(3) . . ?
C15 Ru2 C11 62.8(5) . . ?
C15 Ru2 C17 37.6(5) . . ?
C15 Ru2 C20 38.6(4) . . ?
C15 Ru2 C24 62.8(4) . . ?
C17 Ru2 Mo2 163.8(2) . . ?
C17 Ru2 Br3 121.5(4) . . ?
C17 Ru2 S1 124.4(4) . . ?
C17 Ru2 S3 105.4(2) . . ?
C20 Ru2 Mo2 131.6(3) . . ?
C20 Ru2 Br3 129.2(3) . . ?
C20 Ru2 S1 90.2(3) . . ?
C20 Ru2 S3 154.2(3) . . ?
C20 Ru2 C11 62.5(4) . . ?
C20 Ru2 C17 62.9(4) . . ?
C20 Ru2 C24 36.4(4) . . ?
C24 Ru2 Mo2 132.9(3) . . ?
C24 Ru2 Br3 96.4(3) . . ?
C24 Ru2 S1 121.4(3) . . ?
C24 Ru2 S3 160.5(3) . . ?
C24 Ru2 C11 38.1(4) . . ?
C24 Ru2 C17 62.5(4) . . ?
Mo1 Br5 Ru3 64.52(5) . . ?
Ru2 Br3 Mo2 64.35(5) . . ?
Ru3 S4 Mo1 66.70(6) . . ?
C38 S4 Ru3 99.7(4) . . ?
C38 S4 Mo1 101.8(4) . . ?
Ru2 S1 Mo2 69.58(9) . . ?
C111 S1 Mo2 103.8(4) . . ?
C111 S1 Ru2 102.7(4) . . ?
Ru3 S2 Mo1 69.61(9) . . ?
C59 S2 Ru3 100.0(4) . . ?
C59 S2 Mo1 103.6(4) . . ?
Ru2 S3 Mo2 66.51(6) . . ?
C115 S3 Mo2 101.8(4) . . ?
C115 S3 Ru2 101.5(4) . . ?
F45 P2 F60 85.4(8) . . ?
F45 P2 F66 94.2(6) . . ?
F45 P2 F2 175.9(14) . . ?
F66 P2 F60 177.2(9) . . ?
F70 P2 F45 87.8(14) . . ?
F70 P2 F60 90.4(12) . . ?
F70 P2 F66 92.3(12) . . ?
F70 P2 F2 88.2(13) . . ?
F74 P2 F45 85.8(15) . . ?
F74 P2 F60 88.2(12) . . ?
F74 P2 F66 89.1(13) . . ?
F74 P2 F70 173.6(17) . . ?
F74 P2 F2 98.2(15) . . ?
F2 P2 F60 95.0(6) . . ?
F2 P2 F66 85.6(7) . . ?
F53 P1 F57 86.2(8) . . ?
F53 P1 F62 172.6(15) . . ?
F53 P1 F64 93.5(7) . . ?
F53 P1 F80 87.2(15) . . ?
F57 P1 F62 94.5(7) . . ?
F57 P1 F64 178.9(12) . . ?
F62 P1 F64 85.6(7) . . ?
F80 P1 F57 88.4(15) . . ?
F80 P1 F62 85.4(14) . . ?
F80 P1 F64 90.5(16) . . ?
F1 P1 F53 97.6(17) . . ?
F1 P1 F57 97.7(14) . . ?
F1 P1 F62 89.6(14) . . ?
F1 P1 F64 83.4(13) . . ?
F1 P1 F80 172.4(15) . . ?
C17 C11 Ru2 71.6(6) . . ?
C17 C11 C24 107.0(11) . . ?
C17 C11 C1 125.2(10) . . ?
C24 C11 Ru2 69.9(6) . . ?
C24 C11 C1 127.7(12) . . ?
C1 C11 Ru2 126.9(8) . . ?
C21 C12 Mo1 74.1(6) . . ?
C21 C12 C47 126.0(10) . . ?
C25 C12 Mo1 71.5(6) . . ?
C25 C12 C21 107.7(11) . . ?
C25 C12 C47 126.1(12) . . ?
C47 C12 Mo1 124.5(8) . . ?
C19 C14 Mo1 71.9(6) . . ?
C19 C14 C30 125.8(11) . . ?
C21 C14 Mo1 74.4(6) . . ?
C21 C14 C19 107.5(10) . . ?
C21 C14 C30 126.2(9) . . ?
C30 C14 Mo1 125.6(7) . . ?
C17 C15 Ru2 73.2(6) . . ?
C17 C15 C20 107.1(11) . . ?
C17 C15 C2 127.0(10) . . ?
C20 C15 Ru2 71.0(6) . . ?
C20 C15 C2 125.4(12) . . ?
C2 C15 Ru2 126.9(9) . . ?
C11 C17 Ru2 71.4(6) . . ?
C11 C17 C15 108.3(9) . . ?
C11 C17 C28 127.8(12) . . ?
C15 C17 Ru2 69.2(6) . . ?
C15 C17 C28 123.9(12) . . ?
C28 C17 Ru2 125.5(7) . . ?
C26 C18 Ru3 70.5(6) . . ?
C26 C18 C39 106.2(11) . . ?
C26 C18 C50 126.5(14) . . ?
C39 C18 Ru3 69.8(6) . . ?
C39 C18 C50 127.1(13) . . ?
C50 C18 Ru3 128.2(9) . . ?
C14 C19 Mo1 72.9(5) . . ?
C14 C19 C25 108.7(9) . . ?
C14 C19 C32 124.4(10) . . ?
C25 C19 Mo1 71.6(6) . . ?
C25 C19 C32 126.0(9) . . ?
C32 C19 Mo1 129.6(7) . . ?
C15 C20 Ru2 70.4(6) . . ?
C15 C20 C31 126.4(12) . . ?
C24 C20 Ru2 72.5(6) . . ?
C24 C20 C15 108.6(10) . . ?
C24 C20 C31 124.9(11) . . ?
C31 C20 Ru2 126.1(7) . . ?
C12 C21 Mo1 70.7(5) . . ?
C12 C21 C29 125.2(11) . . ?
C14 C21 Mo1 71.4(5) . . ?
C14 C21 C12 108.5(8) . . ?
C14 C21 C29 125.6(11) . . ?
C29 C21 Mo1 131.0(6) . . ?
C11 C24 Ru2 72.0(6) . . ?
C11 C24 C3 125.4(12) . . ?
C20 C24 Ru2 71.2(6) . . ?
C20 C24 C11 109.0(10) . . ?
C20 C24 C3 125.4(11) . . ?
C3 C24 Ru2 126.7(8) . . ?
C12 C25 Mo1 73.4(6) . . ?
C12 C25 C19 107.4(10) . . ?
C12 C25 C23 126.1(11) . . ?
C19 C25 Mo1 72.9(6) . . ?
C19 C25 C23 126.1(10) . . ?
C23 C25 Mo1 124.9(7) . . ?
C18 C26 Ru3 72.4(6) . . ?
C18 C26 C77 125.3(13) . . ?
C35 C26 Ru3 71.7(6) . . ?
C35 C26 C18 110.1(10) . . ?
C35 C26 C77 124.6(13) . . ?
C77 C26 Ru3 123.6(8) . . ?
C26 C35 Ru3 72.0(6) . . ?
C26 C35 C37 108.6(10) . . ?
C26 C35 C52 126.6(12) . . ?
C37 C35 Ru3 69.6(6) . . ?
C37 C35 C52 124.6(13) . . ?
C52 C35 Ru3 127.6(8) . . ?
C35 C37 Ru3 72.1(6) . . ?
C35 C37 C75 128.0(15) . . ?
C39 C37 Ru3 72.0(7) . . ?
C39 C37 C35 106.2(12) . . ?
C39 C37 C75 125.4(13) . . ?
C75 C37 Ru3 126.7(8) . . ?
C56 C38 S4 119.4(12) . . ?
C59 C38 S4 116.7(9) . . ?
C59 C38 C56 123.8(13) . . ?
C18 C39 Ru3 72.6(7) . . ?
C18 C39 C78 127.9(16) . . ?
C37 C39 Ru3 69.9(6) . . ?
C37 C39 C18 108.8(10) . . ?
C37 C39 C78 123.3(16) . . ?
C78 C39 Ru3 124.6(8) . . ?
C76 C56 C38 117.1(17) . . ?
C38 C59 S2 118.6(9) . . ?
C38 C59 C69 120.2(13) . . ?
C69 C59 S2 121.1(12) . . ?
C76 C61 C69 123.2(15) . . ?
C59 C69 C61 115.3(16) . . ?
C61 C76 C56 120.3(18) . . ?
C111 C115 S3 117.6(8) . . ?
C106 C115 S3 125.1(12) . . ?
C106 C115 C111 117.4(13) . . ?
C112 C114 Mo2 70.8(7) . . ?
C112 C114 C104 125.7(15) . . ?
C108 C114 Mo2 72.7(7) . . ?
C108 C114 C112 112.3(13) . . ?
C108 C114 C104 121.7(17) . . ?
C104 C114 Mo2 128.6(9) . . ?
C108 C113 Mo2 74.6(7) . . ?
C108 C113 C107 105.4(12) . . ?
C108 C113 C102 127.1(19) . . ?
C107 C113 Mo2 70.2(6) . . ?
C107 C113 C102 127.1(18) . . ?
C102 C113 Mo2 125.0(8) . . ?
C114 C112 Mo2 76.0(8) . . ?
C114 C112 C107 105.0(13) . . ?
C114 C112 C101 129.9(18) . . ?
C107 C112 Mo2 71.0(7) . . ?
C107 C112 C101 124.6(18) . . ?
C101 C112 Mo2 123.5(9) . . ?
C115 C111 S1 115.6(9) . . ?
C109 C111 S1 122.3(13) . . ?
C109 C111 C115 122.1(14) . . ?
C106 C110 C105 118.1(17) . . ?
C111 C109 C105 114.3(18) . . ?
C114 C108 Mo2 74.7(7) . . ?
C114 C108 C103 127.8(18) . . ?
C113 C108 Mo2 72.3(7) . . ?
C113 C108 C114 111.3(15) . . ?
C113 C108 C103 120.8(17) . . ?
C103 C108 Mo2 123.0(10) . . ?
C113 C107 Mo2 72.7(7) . . ?
C112 C107 Mo2 72.5(7) . . ?
C112 C107 C113 105.8(11) . . ?
C100 C107 Mo2 128.9(10) . . ?
C100 C107 C113 132(2) . . ?
C100 C107 C112 121(2) . . ?
C110 C106 C115 125.4(18) . . ?
C110 C105 C109 122.7(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.438(12)
2 0.562(12)

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2161605'
loop_
_audit_author_name
_audit_author_address
'yahui li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H34 Br2 Mo Ru S2'
_chemical_formula_sum            'C26 H34 Br2 Mo Ru S2'
_chemical_formula_weight         767.48
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
Ru Ru -1.2594 0.8363 '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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8970(6)
_cell_length_b                   31.824(2)
_cell_length_c                   19.9124(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.4661(12)
_cell_angle_gamma                90
_cell_volume                     5627.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.422
_cell_measurement_theta_min      2.381
_shelx_estimated_absorpt_T_max   0.503
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    3.984
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.6918.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8967
_reflns_number_total             9959
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.618
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+75.1030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C17(H17), C22(H22), C27(H27), C29(H29), C32(H32), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.02910(7) 0.76069(2) 0.14261(3) 0.01750(16) Uani 1 1 d . . . . .
Mo2 Mo -0.17611(7) 0.98468(2) -0.19958(3) 0.01746(16) Uani 1 1 d . . . . .
Ru3 Ru -0.10812(7) 0.80121(2) 0.25990(3) 0.01945(16) Uani 1 1 d . . . . .
Ru4 Ru -0.35410(7) 0.96029(2) -0.32782(3) 0.02152(16) Uani 1 1 d . . . . .
Br5 Br 0.28879(9) 0.75934(3) 0.21146(4) 0.0264(2) Uani 1 1 d . . . . .
Br6 Br -0.22779(10) 1.06342(3) -0.22700(4) 0.0278(2) Uani 1 1 d . . . . .
Br7 Br 0.06412(9) 0.99670(3) -0.26686(4) 0.0279(2) Uani 1 1 d . . . . .
Br8 Br -0.01845(10) 0.68760(3) 0.19667(5) 0.0290(2) Uani 1 1 d . . . . .
S9 S -0.2254(2) 0.76748(6) 0.16614(10) 0.0204(4) Uani 1 1 d . . . . .
S10 S 0.0447(2) 0.83075(6) 0.18027(10) 0.0208(4) Uani 1 1 d . . . . .
S11 S -0.1770(2) 0.92164(6) -0.26140(11) 0.0242(4) Uani 1 1 d . . . . .
S12 S -0.4376(2) 0.98198(6) -0.22426(10) 0.0216(4) Uani 1 1 d . . . . .
C1 C -0.0665(10) 0.7382(3) 0.0394(4) 0.029(2) Uani 1 1 d . . . . .
C2 C -0.4816(9) 0.9295(3) -0.2461(4) 0.0260(18) Uani 1 1 d . . . . .
C3 C -0.3640(9) 0.9028(3) -0.2628(4) 0.0255(18) Uani 1 1 d . . . . .
C4 C -0.1428(9) 0.8506(2) 0.1799(4) 0.0224(17) Uani 1 1 d . . . . .
C5 C 0.0231(10) 0.8097(3) 0.3550(4) 0.0291(19) Uani 1 1 d . . . . .
C6 C -0.0300(9) 0.7825(3) 0.0384(4) 0.0251(18) Uani 1 1 d . . . . .
C7 C -0.3983(11) 0.8603(3) -0.2822(5) 0.036(2) Uani 1 1 d . . . . .
H7 H -0.320669 0.841807 -0.294484 0.044 Uiso 1 1 calc R . . . .
C8 C -0.2371(10) 0.8080(3) 0.3475(4) 0.030(2) Uani 1 1 d . . . . .
C9 C -0.2629(9) 0.8223(3) 0.1714(4) 0.0218(17) Uani 1 1 d . . . . .
C10 C 0.0808(11) 0.7303(3) 0.3600(5) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.023095 0.704159 0.354232 0.060 Uiso 1 1 calc R . . . .
H10B H 0.157698 0.731376 0.326832 0.060 Uiso 1 1 calc R . . . .
H10C H 0.129663 0.731160 0.405464 0.060 Uiso 1 1 calc R . . . .
C11 C -0.4129(9) 0.8370(3) 0.1738(4) 0.0277(19) Uani 1 1 d . . . . .
H11 H -0.495074 0.817900 0.169558 0.033 Uiso 1 1 calc R . . . .
C12 C -0.2152(10) 0.9495(3) -0.1051(4) 0.030(2) Uani 1 1 d . . . . .
C13 C -0.0583(9) 0.9443(3) -0.1163(4) 0.0270(19) Uani 1 1 d . . . . .
C14 C -0.1847(10) 0.7661(3) 0.3463(4) 0.0267(19) Uani 1 1 d . . . . .
C15 C 0.0128(9) 0.9838(3) -0.1052(4) 0.0284(19) Uani 1 1 d . . . . .
C16 C 0.2238(12) 0.8243(3) 0.0414(5) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.157537 0.848882 0.039297 0.060 Uiso 1 1 calc R . . . .
H16B H 0.295627 0.826659 0.080508 0.060 Uiso 1 1 calc R . . . .
H16C H 0.278790 0.822734 0.000283 0.060 Uiso 1 1 calc R . . . .
C17 C -0.5432(12) 0.8466(3) -0.2827(6) 0.047(3) Uani 1 1 d . . . . .
H17 H -0.565855 0.818210 -0.293754 0.056 Uiso 1 1 calc R . . . .
C18 C 0.1795(10) 0.9922(3) -0.1037(5) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.198336 1.022106 -0.095044 0.063 Uiso 1 1 calc R . . . .
H18B H 0.230766 0.975459 -0.067861 0.063 Uiso 1 1 calc R . . . .
H18C H 0.217880 0.984455 -0.147072 0.063 Uiso 1 1 calc R . . . .
C19 C 0.0217(12) 0.9037(3) -0.1239(5) 0.046(3) Uani 1 1 d . . . . .
H19A H -0.052176 0.881052 -0.131103 0.069 Uiso 1 1 calc R . . . .
H19B H 0.084556 0.905327 -0.162556 0.069 Uiso 1 1 calc R . . . .
H19C H 0.085323 0.897970 -0.083032 0.069 Uiso 1 1 calc R . . . .
C20 C -0.2611(10) 0.9639(3) -0.4268(4) 0.033(2) Uani 1 1 d . . . . .
C21 C -0.2397(10) 0.9935(3) -0.0926(4) 0.030(2) Uani 1 1 d . . . . .
C22 C -0.4373(10) 0.8787(3) 0.1822(5) 0.038(2) Uani 1 1 d . . . . .
H22 H -0.537658 0.888933 0.181307 0.046 Uiso 1 1 calc R . . . .
C23 C -0.2796(12) 0.7272(3) 0.3414(5) 0.042(2) Uani 1 1 d . . . . .
H23A H -0.214247 0.702422 0.341682 0.063 Uiso 1 1 calc R . . . .
H23B H -0.343288 0.725946 0.379832 0.063 Uiso 1 1 calc R . . . .
H23C H -0.343280 0.727850 0.299521 0.063 Uiso 1 1 calc R . . . .
C24 C 0.1318(10) 0.7855(3) 0.0476(4) 0.0275(19) Uani 1 1 d . . . . .
C25 C -0.1098(9) 0.8356(3) 0.3536(4) 0.0275(19) Uani 1 1 d . . . . .
C26 C 0.1820(10) 0.8253(4) 0.3630(5) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.181887 0.856076 0.365010 0.061 Uiso 1 1 calc R . . . .
H26B H 0.230508 0.814019 0.404676 0.061 Uiso 1 1 calc R . . . .
H26C H 0.237459 0.816061 0.324621 0.061 Uiso 1 1 calc R . . . .
C27 C -0.3175(10) 0.9067(3) 0.1921(5) 0.037(2) Uani 1 1 d . . . . .
H27 H -0.337816 0.935554 0.199846 0.044 Uiso 1 1 calc R . . . .
C28 C -0.4579(12) 1.0057(3) -0.3987(4) 0.041(2) Uani 1 1 d . . . . .
C29 C -0.1736(10) 0.8938(3) 0.1910(4) 0.0282(19) Uani 1 1 d . . . . .
H29 H -0.093387 0.913307 0.197554 0.034 Uiso 1 1 calc R . . . .
C30 C -0.3999(10) 0.8212(4) 0.3481(5) 0.043(3) Uani 1 1 d . . . . .
H30A H -0.406268 0.851928 0.348881 0.065 Uiso 1 1 calc R . . . .
H30B H -0.455483 0.810470 0.307712 0.065 Uiso 1 1 calc R . . . .
H30C H -0.443733 0.809713 0.388218 0.065 Uiso 1 1 calc R . . . .
C31 C -0.0233(10) 0.7672(3) 0.3502(4) 0.030(2) Uani 1 1 d . . . . .
C32 C -0.6333(10) 0.9141(3) -0.2496(5) 0.035(2) Uani 1 1 d . . . . .
H32 H -0.714380 0.932017 -0.239639 0.042 Uiso 1 1 calc R . . . .
C33 C -0.3968(12) 0.9390(3) -0.4305(4) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.1909(10) 0.7440(3) 0.0520(4) 0.032(2) Uani 1 1 d . . . . .
C35 C -0.0982(9) 1.0141(3) -0.0904(4) 0.0250(18) Uani 1 1 d . . . . .
C36 C -0.2996(11) 1.0050(3) -0.4068(4) 0.034(2) Uani 1 1 d . . . . .
C37 C -0.5169(10) 0.9656(4) -0.4129(4) 0.039(2) Uani 1 1 d . . . . .
C38 C -0.1322(10) 0.8180(3) 0.0167(4) 0.036(2) Uani 1 1 d . . . . .
H38A H -0.236752 0.808107 0.014095 0.054 Uiso 1 1 calc R . . . .
H38B H -0.120836 0.840886 0.049506 0.054 Uiso 1 1 calc R . . . .
H38C H -0.105995 0.828082 -0.027530 0.054 Uiso 1 1 calc R . . . .
C39 C -0.1143(12) 0.8821(3) 0.3613(5) 0.043(3) Uani 1 1 d . . . . .
H39A H -0.011317 0.893132 0.364332 0.065 Uiso 1 1 calc R . . . .
H39B H -0.170255 0.894421 0.322220 0.065 Uiso 1 1 calc R . . . .
H39C H -0.164212 0.889213 0.402274 0.065 Uiso 1 1 calc R . . . .
C40 C -0.3255(12) 0.9147(3) -0.0939(5) 0.045(3) Uani 1 1 d . . . . .
H40A H -0.425039 0.926733 -0.087495 0.068 Uiso 1 1 calc R . . . .
H40B H -0.331660 0.896046 -0.133133 0.068 Uiso 1 1 calc R . . . .
H40C H -0.291710 0.898631 -0.053794 0.068 Uiso 1 1 calc R . . . .
C41 C 0.0695(11) 0.7156(3) 0.0466(4) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.3551(11) 0.7328(4) 0.0539(5) 0.049(3) Uani 1 1 d . . . . .
H42A H 0.415654 0.758474 0.057835 0.074 Uiso 1 1 calc R . . . .
H42B H 0.379948 0.714572 0.092681 0.074 Uiso 1 1 calc R . . . .
H42C H 0.376739 0.717973 0.012422 0.074 Uiso 1 1 calc R . . . .
C43 C -0.0684(12) 1.0588(3) -0.0713(5) 0.046(3) Uani 1 1 d . . . . .
H43A H 0.039014 1.064853 -0.074036 0.068 Uiso 1 1 calc R . . . .
H43B H -0.127424 1.077287 -0.102072 0.068 Uiso 1 1 calc R . . . .
H43C H -0.097215 1.063496 -0.025152 0.068 Uiso 1 1 calc R . . . .
C44 C -0.1957(15) 1.0419(3) -0.4017(5) 0.059(3) Uani 1 1 d . . . . .
H44A H -0.250535 1.066593 -0.386682 0.088 Uiso 1 1 calc R . . . .
H44B H -0.111457 1.035804 -0.369125 0.088 Uiso 1 1 calc R . . . .
H44C H -0.156948 1.047632 -0.445788 0.088 Uiso 1 1 calc R . . . .
C45 C -0.2192(12) 0.7196(4) 0.0257(5) 0.046(3) Uani 1 1 d . . . . .
H45A H -0.294564 0.742106 0.023043 0.069 Uiso 1 1 calc R . . . .
H45B H -0.222204 0.704297 -0.017028 0.069 Uiso 1 1 calc R . . . .
H45C H -0.241070 0.700258 0.062128 0.069 Uiso 1 1 calc R . . . .
C46 C -0.6587(12) 0.8738(3) -0.2673(6) 0.051(3) Uani 1 1 d . . . . .
H46 H -0.759154 0.863505 -0.269340 0.062 Uiso 1 1 calc R . . . .
C47 C -0.3824(11) 1.0145(4) -0.0718(5) 0.045(3) Uani 1 1 d . . . . .
H47A H -0.466675 0.994713 -0.077200 0.067 Uiso 1 1 calc R . . . .
H47B H -0.369252 1.023164 -0.024532 0.067 Uiso 1 1 calc R . . . .
H47C H -0.403686 1.039255 -0.100040 0.067 Uiso 1 1 calc R . . . .
C48 C -0.1088(13) 0.9486(4) -0.4427(6) 0.060(3) Uani 1 1 d . . . . .
H48A H -0.114854 0.918787 -0.455136 0.090 Uiso 1 1 calc R . . . .
H48B H -0.072525 0.964827 -0.480233 0.090 Uiso 1 1 calc R . . . .
H48C H -0.038917 0.951970 -0.403087 0.090 Uiso 1 1 calc R . . . .
C49 C 0.0820(15) 0.6682(3) 0.0441(6) 0.056(3) Uani 1 1 d . . . . .
H49A H 0.188059 0.660045 0.050348 0.084 Uiso 1 1 calc R . . . .
H49B H 0.025493 0.655919 0.080000 0.084 Uiso 1 1 calc R . . . .
H49C H 0.040418 0.658089 0.000386 0.084 Uiso 1 1 calc R . . . .
C50 C -0.5489(17) 1.0428(4) -0.3783(6) 0.076(4) Uani 1 1 d . . . . .
H50A H -0.482631 1.067242 -0.371128 0.114 Uiso 1 1 calc R . . . .
H50B H -0.626462 1.049160 -0.413862 0.114 Uiso 1 1 calc R . . . .
H50C H -0.596844 1.036328 -0.336485 0.114 Uiso 1 1 calc R . . . .
C51 C -0.6785(13) 0.9527(6) -0.4116(6) 0.087(5) Uani 1 1 d . . . . .
H51A H -0.688353 0.922921 -0.423583 0.131 Uiso 1 1 calc R . . . .
H51B H -0.713308 0.957116 -0.366391 0.131 Uiso 1 1 calc R . . . .
H51C H -0.739681 0.969623 -0.444053 0.131 Uiso 1 1 calc R . . . .
C52 C -0.4087(18) 0.8938(4) -0.4512(6) 0.074(4) Uani 1 1 d . . . . .
H52A H -0.308603 0.883213 -0.460487 0.110 Uiso 1 1 calc R . . . .
H52B H -0.449140 0.877356 -0.414857 0.110 Uiso 1 1 calc R . . . .
H52C H -0.475940 0.891355 -0.491842 0.110 Uiso 1 1 calc R . . . .


_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
Mo1 Ru3 2.9921(9) . ?
Mo1 Br5 2.6146(10) . ?
Mo1 Br8 2.6083(10) . ?
Mo1 S9 2.350(2) . ?
Mo1 S10 2.354(2) . ?
Mo1 C1 2.290(8) . ?
Mo1 C6 2.222(8) . ?
Mo1 C24 2.290(8) . ?
Mo1 C34 2.434(8) . ?
Mo1 C41 2.434(8) . ?
Mo2 Ru4 3.0236(9) . ?
Mo2 Br6 2.5998(11) . ?
Mo2 Br7 2.6183(10) . ?
Mo2 S11 2.353(2) . ?
Mo2 S12 2.350(2) . ?
Mo2 C12 2.235(8) . ?
Mo2 C13 2.300(8) . ?
Mo2 C15 2.445(8) . ?
Mo2 C21 2.254(8) . ?
Mo2 C35 2.430(8) . ?
Ru3 S9 2.343(2) . ?
Ru3 S10 2.347(2) . ?
Ru3 C4 2.247(8) . ?
Ru3 C5 2.180(8) . ?
Ru3 C8 2.155(9) . ?
Ru3 C9 2.271(7) . ?
Ru3 C14 2.194(8) . ?
Ru3 C25 2.163(8) . ?
Ru3 C31 2.192(9) . ?
Ru4 S11 2.344(2) . ?
Ru4 S12 2.338(2) . ?
Ru4 C2 2.263(8) . ?
Ru4 C3 2.246(8) . ?
Ru4 C20 2.187(8) . ?
Ru4 C28 2.186(9) . ?
Ru4 C33 2.167(9) . ?
Ru4 C36 2.196(9) . ?
Ru4 C37 2.168(8) . ?
S9 C9 1.780(8) . ?
S10 C4 1.783(8) . ?
S11 C3 1.767(8) . ?
S12 C2 1.764(9) . ?
C1 C6 1.448(12) . ?
C1 C41 1.407(13) . ?
C1 C45 1.492(12) . ?
C2 C3 1.404(12) . ?
C2 C32 1.433(11) . ?
C3 C7 1.435(12) . ?
C4 C9 1.401(11) . ?
C4 C29 1.420(11) . ?
C5 C25 1.440(12) . ?
C5 C26 1.498(12) . ?
C5 C31 1.414(13) . ?
C6 C24 1.443(12) . ?
C6 C38 1.495(12) . ?
C7 C17 1.359(13) . ?
C8 C14 1.414(12) . ?
C8 C25 1.431(12) . ?
C8 C30 1.509(12) . ?
C9 C11 1.417(11) . ?
C10 C31 1.503(12) . ?
C11 C22 1.357(13) . ?
C12 C13 1.437(12) . ?
C12 C21 1.439(13) . ?
C12 C40 1.506(12) . ?
C13 C15 1.420(12) . ?
C13 C19 1.486(13) . ?
C14 C23 1.499(12) . ?
C14 C31 1.434(12) . ?
C15 C18 1.505(12) . ?
C15 C35 1.424(12) . ?
C16 C24 1.490(12) . ?
C17 C46 1.391(15) . ?
C20 C33 1.443(13) . ?
C20 C36 1.414(13) . ?
C20 C48 1.492(13) . ?
C21 C35 1.418(12) . ?
C21 C47 1.516(13) . ?
C22 C27 1.395(14) . ?
C24 C34 1.423(12) . ?
C25 C39 1.488(13) . ?
C27 C29 1.346(12) . ?
C28 C36 1.427(14) . ?
C28 C37 1.402(15) . ?
C28 C50 1.501(15) . ?
C32 C46 1.346(14) . ?
C33 C37 1.424(14) . ?
C33 C52 1.497(14) . ?
C34 C41 1.407(13) . ?
C34 C42 1.502(13) . ?
C35 C43 1.491(13) . ?
C36 C44 1.496(14) . ?
C37 C51 1.497(14) . ?
C41 C49 1.512(13) . ?

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
Br5 Mo1 Ru3 89.26(3) . . ?
Br8 Mo1 Ru3 88.74(3) . . ?
Br8 Mo1 Br5 85.94(3) . . ?
S9 Mo1 Ru3 50.29(5) . . ?
S9 Mo1 Br5 136.76(6) . . ?
S9 Mo1 Br8 79.48(5) . . ?
S9 Mo1 S10 83.59(7) . . ?
S9 Mo1 C34 142.0(2) . . ?
S9 Mo1 C41 113.6(2) . . ?
S10 Mo1 Ru3 50.36(5) . . ?
S10 Mo1 Br5 79.36(5) . . ?
S10 Mo1 Br8 136.15(6) . . ?
S10 Mo1 C34 114.6(2) . . ?
S10 Mo1 C41 143.1(2) . . ?
C1 Mo1 Ru3 133.5(2) . . ?
C1 Mo1 Br5 137.2(2) . . ?
C1 Mo1 Br8 91.8(2) . . ?
C1 Mo1 S9 84.1(2) . . ?
C1 Mo1 S10 126.4(2) . . ?
C1 Mo1 C34 58.1(3) . . ?
C1 Mo1 C41 34.5(3) . . ?
C6 Mo1 Ru3 120.6(2) . . ?
C6 Mo1 Br5 130.3(2) . . ?
C6 Mo1 Br8 129.0(2) . . ?
C6 Mo1 S9 88.9(2) . . ?
C6 Mo1 S10 90.4(2) . . ?
C6 Mo1 C1 37.4(3) . . ?
C6 Mo1 C24 37.3(3) . . ?
C6 Mo1 C34 59.5(3) . . ?
C6 Mo1 C41 59.2(3) . . ?
C24 Mo1 Ru3 134.3(2) . . ?
C24 Mo1 Br5 93.1(2) . . ?
C24 Mo1 Br8 137.0(2) . . ?
C24 Mo1 S9 124.8(2) . . ?
C24 Mo1 S10 85.3(2) . . ?
C24 Mo1 C1 60.8(3) . . ?
C24 Mo1 C34 34.9(3) . . ?
C24 Mo1 C41 58.0(3) . . ?
C34 Mo1 Ru3 163.8(2) . . ?
C34 Mo1 Br5 80.9(2) . . ?
C34 Mo1 Br8 103.2(2) . . ?
C41 Mo1 Ru3 162.5(2) . . ?
C41 Mo1 Br5 103.6(2) . . ?
C41 Mo1 Br8 80.4(2) . . ?
C41 Mo1 C34 33.6(3) . . ?
Br6 Mo2 Ru4 89.60(3) . . ?
Br6 Mo2 Br7 83.75(3) . . ?
Br7 Mo2 Ru4 90.42(3) . . ?
S11 Mo2 Ru4 49.79(5) . . ?
S11 Mo2 Br6 135.79(6) . . ?
S11 Mo2 Br7 80.43(6) . . ?
S11 Mo2 C15 111.9(2) . . ?
S11 Mo2 C35 142.0(2) . . ?
S12 Mo2 Ru4 49.67(5) . . ?
S12 Mo2 Br6 80.27(6) . . ?
S12 Mo2 Br7 136.61(6) . . ?
S12 Mo2 S11 83.55(7) . . ?
S12 Mo2 C15 141.8(2) . . ?
S12 Mo2 C35 115.2(2) . . ?
C12 Mo2 Ru4 118.9(2) . . ?
C12 Mo2 Br6 128.7(2) . . ?
C12 Mo2 Br7 132.7(2) . . ?
C12 Mo2 S11 91.0(2) . . ?
C12 Mo2 S12 87.4(2) . . ?
C12 Mo2 C13 36.9(3) . . ?
C12 Mo2 C15 58.8(3) . . ?
C12 Mo2 C21 37.4(3) . . ?
C12 Mo2 C35 59.3(3) . . ?
C13 Mo2 Ru4 131.1(2) . . ?
C13 Mo2 Br6 139.2(2) . . ?
C13 Mo2 Br7 95.7(2) . . ?
C13 Mo2 S11 83.5(2) . . ?
C13 Mo2 S12 122.2(2) . . ?
C13 Mo2 C15 34.6(3) . . ?
C13 Mo2 C35 58.5(3) . . ?
C15 Mo2 Ru4 161.3(2) . . ?
C15 Mo2 Br6 106.1(2) . . ?
C15 Mo2 Br7 81.4(2) . . ?
C21 Mo2 Ru4 132.9(2) . . ?
C21 Mo2 Br6 91.6(2) . . ?
C21 Mo2 Br7 136.4(2) . . ?
C21 Mo2 S11 127.4(2) . . ?
C21 Mo2 S12 84.3(2) . . ?
C21 Mo2 C13 61.2(3) . . ?
C21 Mo2 C15 58.3(3) . . ?
C21 Mo2 C35 35.0(3) . . ?
C35 Mo2 Ru4 164.0(2) . . ?
C35 Mo2 Br6 81.6(2) . . ?
C35 Mo2 Br7 101.8(2) . . ?
C35 Mo2 C15 34.0(3) . . ?
S9 Ru3 Mo1 50.49(5) . . ?
S9 Ru3 S10 83.89(7) . . ?
S10 Ru3 Mo1 50.57(5) . . ?
C4 Ru3 Mo1 78.0(2) . . ?
C4 Ru3 S9 73.7(2) . . ?
C4 Ru3 S10 45.6(2) . . ?
C4 Ru3 C9 36.1(3) . . ?
C5 Ru3 Mo1 120.6(2) . . ?
C5 Ru3 S9 159.7(2) . . ?
C5 Ru3 S10 103.6(2) . . ?
C5 Ru3 C4 124.9(3) . . ?
C5 Ru3 C9 154.8(3) . . ?
C5 Ru3 C14 63.7(3) . . ?
C5 Ru3 C31 37.7(3) . . ?
C8 Ru3 Mo1 159.6(2) . . ?
C8 Ru3 S9 117.2(2) . . ?
C8 Ru3 S10 149.8(3) . . ?
C8 Ru3 C4 116.5(3) . . ?
C8 Ru3 C5 64.4(3) . . ?
C8 Ru3 C9 105.7(3) . . ?
C8 Ru3 C14 37.9(3) . . ?
C8 Ru3 C25 38.7(3) . . ?
C8 Ru3 C31 63.9(3) . . ?
C9 Ru3 Mo1 77.2(2) . . ?
C9 Ru3 S9 45.3(2) . . ?
C9 Ru3 S10 72.9(2) . . ?
C14 Ru3 Mo1 123.6(2) . . ?
C14 Ru3 S9 104.3(2) . . ?
C14 Ru3 S10 162.5(2) . . ?
C14 Ru3 C4 151.3(3) . . ?
C14 Ru3 C9 123.8(3) . . ?
C25 Ru3 Mo1 156.3(2) . . ?
C25 Ru3 S9 153.2(2) . . ?
C25 Ru3 S10 114.5(2) . . ?
C25 Ru3 C4 104.5(3) . . ?
C25 Ru3 C5 38.7(3) . . ?
C25 Ru3 C9 119.0(3) . . ?
C25 Ru3 C14 64.0(3) . . ?
C25 Ru3 C31 64.0(3) . . ?
C31 Ru3 Mo1 106.9(2) . . ?
C31 Ru3 S9 122.8(2) . . ?
C31 Ru3 S10 124.5(2) . . ?
C31 Ru3 C4 162.3(3) . . ?
C31 Ru3 C9 160.8(3) . . ?
C31 Ru3 C14 38.2(3) . . ?
S11 Ru4 Mo2 50.07(5) . . ?
S12 Ru4 Mo2 50.02(5) . . ?
S12 Ru4 S11 84.03(7) . . ?
C2 Ru4 Mo2 76.3(2) . . ?
C2 Ru4 S11 73.5(2) . . ?
C2 Ru4 S12 45.1(2) . . ?
C3 Ru4 Mo2 76.1(2) . . ?
C3 Ru4 S11 45.2(2) . . ?
C3 Ru4 S12 73.0(2) . . ?
C3 Ru4 C2 36.3(3) . . ?
C20 Ru4 Mo2 122.7(2) . . ?
C20 Ru4 S11 105.0(3) . . ?
C20 Ru4 S12 159.6(3) . . ?
C20 Ru4 C2 154.8(3) . . ?
C20 Ru4 C3 126.3(3) . . ?
C20 Ru4 C36 37.6(3) . . ?
C28 Ru4 Mo2 123.7(3) . . ?
C28 Ru4 S11 162.7(3) . . ?
C28 Ru4 S12 103.3(3) . . ?
C28 Ru4 C2 122.7(4) . . ?
C28 Ru4 C3 151.8(4) . . ?
C28 Ru4 C20 63.3(4) . . ?
C28 Ru4 C36 38.0(4) . . ?
C33 Ru4 Mo2 158.5(3) . . ?
C33 Ru4 S11 116.2(3) . . ?
C33 Ru4 S12 151.4(3) . . ?
C33 Ru4 C2 118.5(3) . . ?
C33 Ru4 C3 106.2(3) . . ?
C33 Ru4 C20 38.7(3) . . ?
C33 Ru4 C28 63.5(4) . . ?
C33 Ru4 C36 63.9(3) . . ?
C33 Ru4 C37 38.4(4) . . ?
C36 Ru4 Mo2 108.2(2) . . ?
C36 Ru4 S11 125.0(3) . . ?
C36 Ru4 S12 122.4(2) . . ?
C36 Ru4 C2 159.7(3) . . ?
C36 Ru4 C3 163.4(3) . . ?
C37 Ru4 Mo2 158.6(3) . . ?
C37 Ru4 S11 151.3(3) . . ?
C37 Ru4 S12 115.7(3) . . ?
C37 Ru4 C2 104.8(3) . . ?
C37 Ru4 C3 117.8(4) . . ?
C37 Ru4 C20 64.1(3) . . ?
C37 Ru4 C28 37.6(4) . . ?
C37 Ru4 C36 63.6(4) . . ?
Ru3 S9 Mo1 79.21(6) . . ?
C9 S9 Mo1 106.7(3) . . ?
C9 S9 Ru3 65.2(3) . . ?
Ru3 S10 Mo1 79.07(6) . . ?
C4 S10 Mo1 107.3(3) . . ?
C4 S10 Ru3 64.2(3) . . ?
Ru4 S11 Mo2 80.13(7) . . ?
C3 S11 Mo2 105.7(3) . . ?
C3 S11 Ru4 64.5(3) . . ?
Ru4 S12 Mo2 80.32(6) . . ?
C2 S12 Mo2 106.7(3) . . ?
C2 S12 Ru4 65.2(3) . . ?
C6 C1 Mo1 68.7(4) . . ?
C6 C1 C45 125.9(9) . . ?
C41 C1 Mo1 78.4(5) . . ?
C41 C1 C6 107.9(8) . . ?
C41 C1 C45 125.7(9) . . ?
C45 C1 Mo1 125.0(6) . . ?
S12 C2 Ru4 69.7(3) . . ?
C3 C2 Ru4 71.2(5) . . ?
C3 C2 S12 118.3(6) . . ?
C3 C2 C32 119.6(8) . . ?
C32 C2 Ru4 128.6(6) . . ?
C32 C2 S12 122.0(7) . . ?
S11 C3 Ru4 70.3(3) . . ?
C2 C3 Ru4 72.5(5) . . ?
C2 C3 S11 120.3(6) . . ?
C2 C3 C7 119.0(8) . . ?
C7 C3 Ru4 129.0(6) . . ?
C7 C3 S11 120.6(7) . . ?
S10 C4 Ru3 70.2(3) . . ?
C9 C4 Ru3 72.9(4) . . ?
C9 C4 S10 118.6(6) . . ?
C9 C4 C29 119.2(7) . . ?
C29 C4 Ru3 125.8(6) . . ?
C29 C4 S10 122.1(6) . . ?
C25 C5 Ru3 70.0(5) . . ?
C25 C5 C26 125.5(9) . . ?
C26 C5 Ru3 125.9(6) . . ?
C31 C5 Ru3 71.6(5) . . ?
C31 C5 C25 108.0(8) . . ?
C31 C5 C26 126.5(8) . . ?
C1 C6 Mo1 73.8(5) . . ?
C1 C6 C38 127.3(8) . . ?
C24 C6 Mo1 73.9(5) . . ?
C24 C6 C1 106.5(7) . . ?
C24 C6 C38 124.9(8) . . ?
C38 C6 Mo1 127.6(6) . . ?
C17 C7 C3 119.3(9) . . ?
C14 C8 Ru3 72.5(5) . . ?
C14 C8 C25 108.6(8) . . ?
C14 C8 C30 125.4(8) . . ?
C25 C8 Ru3 70.9(5) . . ?
C25 C8 C30 125.8(9) . . ?
C30 C8 Ru3 126.4(6) . . ?
S9 C9 Ru3 69.5(3) . . ?
C4 C9 Ru3 71.0(4) . . ?
C4 C9 S9 119.6(6) . . ?
C4 C9 C11 119.8(7) . . ?
C11 C9 Ru3 126.8(6) . . ?
C11 C9 S9 120.4(6) . . ?
C22 C11 C9 119.0(8) . . ?
C13 C12 Mo2 74.0(5) . . ?
C13 C12 C21 107.4(8) . . ?
C13 C12 C40 125.9(9) . . ?
C21 C12 Mo2 72.0(5) . . ?
C21 C12 C40 125.7(9) . . ?
C40 C12 Mo2 129.0(6) . . ?
C12 C13 Mo2 69.1(4) . . ?
C12 C13 C19 126.3(8) . . ?
C15 C13 Mo2 78.3(5) . . ?
C15 C13 C12 107.5(8) . . ?
C15 C13 C19 125.1(8) . . ?
C19 C13 Mo2 127.8(6) . . ?
C8 C14 Ru3 69.6(5) . . ?
C8 C14 C23 126.6(8) . . ?
C8 C14 C31 107.8(8) . . ?
C23 C14 Ru3 124.7(6) . . ?
C31 C14 Ru3 70.8(5) . . ?
C31 C14 C23 125.6(8) . . ?
C13 C15 Mo2 67.1(4) . . ?
C13 C15 C18 126.1(8) . . ?
C13 C15 C35 108.9(7) . . ?
C18 C15 Mo2 130.1(6) . . ?
C35 C15 Mo2 72.4(4) . . ?
C35 C15 C18 124.8(8) . . ?
C7 C17 C46 120.9(9) . . ?
C33 C20 Ru4 69.9(5) . . ?
C33 C20 C48 125.2(10) . . ?
C36 C20 Ru4 71.5(5) . . ?
C36 C20 C33 107.8(8) . . ?
C36 C20 C48 126.9(10) . . ?
C48 C20 Ru4 124.9(7) . . ?
C12 C21 Mo2 70.6(5) . . ?
C12 C21 C47 127.9(9) . . ?
C35 C21 Mo2 79.3(5) . . ?
C35 C21 C12 108.2(8) . . ?
C35 C21 C47 122.9(9) . . ?
C47 C21 Mo2 125.2(6) . . ?
C11 C22 C27 121.1(8) . . ?
C6 C24 Mo1 68.8(4) . . ?
C6 C24 C16 126.3(8) . . ?
C16 C24 Mo1 127.1(6) . . ?
C34 C24 Mo1 78.1(5) . . ?
C34 C24 C6 108.0(8) . . ?
C34 C24 C16 124.8(8) . . ?
C5 C25 Ru3 71.3(5) . . ?
C5 C25 C39 126.4(8) . . ?
C8 C25 Ru3 70.4(5) . . ?
C8 C25 C5 107.2(8) . . ?
C8 C25 C39 126.2(8) . . ?
C39 C25 Ru3 126.4(6) . . ?
C29 C27 C22 121.4(9) . . ?
C36 C28 Ru4 71.4(5) . . ?
C36 C28 C50 126.6(11) . . ?
C37 C28 Ru4 70.5(5) . . ?
C37 C28 C36 108.7(9) . . ?
C37 C28 C50 124.7(11) . . ?
C50 C28 Ru4 124.0(7) . . ?
C27 C29 C4 119.5(8) . . ?
C5 C31 Ru3 70.7(5) . . ?
C5 C31 C10 124.3(8) . . ?
C5 C31 C14 108.3(8) . . ?
C10 C31 Ru3 132.2(6) . . ?
C14 C31 Ru3 71.0(5) . . ?
C14 C31 C10 126.5(8) . . ?
C46 C32 C2 118.8(9) . . ?
C20 C33 Ru4 71.4(5) . . ?
C20 C33 C52 125.9(11) . . ?
C37 C33 Ru4 70.9(5) . . ?
C37 C33 C20 107.3(8) . . ?
C37 C33 C52 126.7(10) . . ?
C52 C33 Ru4 124.4(7) . . ?
C24 C34 Mo1 67.0(5) . . ?
C24 C34 C42 125.3(9) . . ?
C41 C34 Mo1 73.2(5) . . ?
C41 C34 C24 108.2(8) . . ?
C41 C34 C42 126.2(9) . . ?
C42 C34 Mo1 130.6(6) . . ?
C15 C35 Mo2 73.6(5) . . ?
C15 C35 C43 125.7(8) . . ?
C21 C35 Mo2 65.7(4) . . ?
C21 C35 C15 107.8(8) . . ?
C21 C35 C43 126.4(8) . . ?
C43 C35 Mo2 129.3(6) . . ?
C20 C36 Ru4 70.8(5) . . ?
C20 C36 C28 107.8(8) . . ?
C20 C36 C44 125.9(10) . . ?
C28 C36 Ru4 70.6(5) . . ?
C28 C36 C44 126.1(10) . . ?
C44 C36 Ru4 128.5(6) . . ?
C28 C37 Ru4 71.9(5) . . ?
C28 C37 C33 108.3(8) . . ?
C28 C37 C51 126.5(11) . . ?
C33 C37 Ru4 70.8(5) . . ?
C33 C37 C51 125.2(11) . . ?
C51 C37 Ru4 124.2(7) . . ?
C1 C41 Mo1 67.1(4) . . ?
C1 C41 C34 109.3(8) . . ?
C1 C41 C49 124.8(9) . . ?
C34 C41 Mo1 73.2(5) . . ?
C34 C41 C49 125.8(9) . . ?
C49 C41 Mo1 128.9(7) . . ?
C32 C46 C17 122.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2161653'
loop_
_audit_author_name
_audit_author_address
'yahui li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 Mo N2 Ru S2'
_chemical_formula_sum            'C26 H38 Mo N2 Ru S2'
_chemical_formula_weight         639.71
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_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.
;
_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'
loop_
_space_group_symop_operation_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                   14.8725(14)
_cell_length_b                   16.2572(16)
_cell_length_c                   22.557(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5454.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      29.522
_cell_measurement_theta_min      2.739
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1368 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.7373.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35336
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4132
_reflns_number_total             5575
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     1034
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+13.3480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mo02-S004 \\sim Mo-S0
 with sigma of 0.02
 S003-C00E \\sim S1-C7AA
 with sigma of 0.02
 S004-C00K \\sim S0-C7BA
 with sigma of 0.02
 C007-C00G \\sim C0-C8AA
 with sigma of 0.02
 C008-C00J \\sim C1-C9AA
 with sigma of 0.02
 C009-C00N \\sim C2-C0BA
 with sigma of 0.02
 C00A-C00L \\sim C0AA-C1BA
 with sigma of 0.02
 C00B-C00O \\sim C1AA-C2BA
 with sigma of 0.02
 C00C-C00R \\sim C2AA-C3BA
 with sigma of 0.02
 C00D-C00W \\sim C3AA-C00X
 with sigma of 0.02
 C00E-C00K \\sim C7AA-C7BA
 with sigma of 0.02
 C00E-C00M \\sim C7AA-C8BA
 with sigma of 0.02
 C00F-C00T \\sim C4AA-C4BA
 with sigma of 0.02
 C00H-C00S \\sim C5AA-C5BA
 with sigma of 0.02
 C00I-C00U \\sim C6AA-C6BA
 with sigma of 0.02
 C00K-C00Q \\sim C7BA-C9BA
 with sigma of 0.02
 C00M-C00V \\sim C8BA-C0CA
 with sigma of 0.02
 C00P-C00Q \\sim C1CA-C9BA
 with sigma of 0.02
 C00P-C00V \\sim C1CA-C0CA
 with sigma of 0.02
 Ru01-Mo02 \\sim Ru-Mo
 with sigma of 0.04
 Ru01-S003 \\sim Ru-S1
 with sigma of 0.04
 Ru01-S004 \\sim Ru-S0
 with sigma of 0.04
 Ru01-N005 \\sim Ru-N0
 with sigma of 0.04
 Ru01-N006 \\sim Ru-N1
 with sigma of 0.04
 Ru01-C007 \\sim Ru-C0
 with sigma of 0.04
 Ru01-C008 \\sim Ru-C1
 with sigma of 0.04
 Ru01-C009 \\sim Ru-C2
 with sigma of 0.04
 Ru01-C00A \\sim Ru-C0AA
 with sigma of 0.04
 Ru01-C00B \\sim Ru-C1AA
 with sigma of 0.04
 Ru01-C00C \\sim Ru-C2AA
 with sigma of 0.04
 Ru01-C00D \\sim Ru-C3AA
 with sigma of 0.04
 Ru01-C00E \\sim Ru-C7AA
 with sigma of 0.04
 Ru01-C00F \\sim Ru-C4AA
 with sigma of 0.04
 Ru01-C00G \\sim Ru-C8AA
 with sigma of 0.04
 Ru01-C00H \\sim Ru-C5AA
 with sigma of 0.04
 Ru01-C00I \\sim Ru-C6AA
 with sigma of 0.04
 Ru01-C00J \\sim Ru-C9AA
 with sigma of 0.04
 Ru01-C00L \\sim Ru-C1BA
 with sigma of 0.04
 Ru01-C00N \\sim Ru-C0BA
 with sigma of 0.04
 Ru01-C00O \\sim Ru-C2BA
 with sigma of 0.04
 Mo02-S003 \\sim Mo-S1
 with sigma of 0.04
 Mo02-N005 \\sim Mo-N0
 with sigma of 0.04
 Mo02-N006 \\sim Mo-N1
 with sigma of 0.04
 Mo02-C007 \\sim Mo-C0
 with sigma of 0.04
 Mo02-C008 \\sim Mo-C1
 with sigma of 0.04
 Mo02-C009 \\sim Mo-C2
 with sigma of 0.04
 Mo02-C00A \\sim Mo-C0AA
 with sigma of 0.04
 Mo02-C00B \\sim Mo-C1AA
 with sigma of 0.04
 Mo02-C00C \\sim Mo-C2AA
 with sigma of 0.04
 Mo02-C00D \\sim Mo-C3AA
 with sigma of 0.04
 Mo02-C00E \\sim Mo-C7AA
 with sigma of 0.04
 Mo02-C00F \\sim Mo-C4AA
 with sigma of 0.04
 Mo02-C00H \\sim Mo-C5AA
 with sigma of 0.04
 Mo02-C00I \\sim Mo-C6AA
 with sigma of 0.04
 Mo02-C00K \\sim Mo-C7BA
 with sigma of 0.04
 Mo02-C00R \\sim Mo-C3BA
 with sigma of 0.04
 Mo02-C00S \\sim Mo-C5BA
 with sigma of 0.04
 Mo02-C00T \\sim Mo-C4BA
 with sigma of 0.04
 Mo02-C00U \\sim Mo-C6BA
 with sigma of 0.04
 Mo02-C00W \\sim Mo-C00X
 with sigma of 0.04
 S003-S004 \\sim S1-S0
 with sigma of 0.04
 S003-N005 \\sim S1-N0
 with sigma of 0.04
 S003-N006 \\sim S1-N1
 with sigma of 0.04
 S003-C007 \\sim S1-C0
 with sigma of 0.04
 S003-C008 \\sim S1-C1
 with sigma of 0.04
 S003-C009 \\sim S1-C2
 with sigma of 0.04
 S003-C00A \\sim S1-C0AA
 with sigma of 0.04
 S003-C00B \\sim S1-C1AA
 with sigma of 0.04
 S003-C00C \\sim S1-C2AA
 with sigma of 0.04
 S003-C00D \\sim S1-C3AA
 with sigma of 0.04
 S003-C00F \\sim S1-C4AA
 with sigma of 0.04
 S003-C00H \\sim S1-C5AA
 with sigma of 0.04
 S003-C00I \\sim S1-C6AA
 with sigma of 0.04
 S003-C00K \\sim S1-C7BA
 with sigma of 0.04
 S003-C00M \\sim S1-C8BA
 with sigma of 0.04
 S004-N005 \\sim S0-N0
 with sigma of 0.04
 S004-N006 \\sim S0-N1
 with sigma of 0.04
 S004-C00C \\sim S0-C2AA
 with sigma of 0.04
 S004-C00D \\sim S0-C3AA
 with sigma of 0.04
 S004-C00E \\sim S0-C7AA
 with sigma of 0.04
 S004-C00F \\sim S0-C4AA
 with sigma of 0.04
 S004-C00H \\sim S0-C5AA
 with sigma of 0.04
 S004-C00I \\sim S0-C6AA
 with sigma of 0.04
 S004-C00Q \\sim S0-C9BA
 with sigma of 0.04
 N005-N006 \\sim N0-N1
 with sigma of 0.04
 N005-C007 \\sim N0-C0
 with sigma of 0.04
 N005-C008 \\sim N0-C1
 with sigma of 0.04
 N005-C009 \\sim N0-C2
 with sigma of 0.04
 N005-C00A \\sim N0-C0AA
 with sigma of 0.04
 N005-C00B \\sim N0-C1AA
 with sigma of 0.04
 N005-C00C \\sim N0-C2AA
 with sigma of 0.04
 N005-C00D \\sim N0-C3AA
 with sigma of 0.04
 N005-C00F \\sim N0-C4AA
 with sigma of 0.04
 N005-C00H \\sim N0-C5AA
 with sigma of 0.04
 N005-C00I \\sim N0-C6AA
 with sigma of 0.04
 N006-C007 \\sim N1-C0
 with sigma of 0.04
 N006-C008 \\sim N1-C1
 with sigma of 0.04
 N006-C009 \\sim N1-C2
 with sigma of 0.04
 N006-C00A \\sim N1-C0AA
 with sigma of 0.04
 N006-C00B \\sim N1-C1AA
 with sigma of 0.04
 N006-C00C \\sim N1-C2AA
 with sigma of 0.04
 N006-C00D \\sim N1-C3AA
 with sigma of 0.04
 N006-C00F \\sim N1-C4AA
 with sigma of 0.04
 N006-C00H \\sim N1-C5AA
 with sigma of 0.04
 N006-C00I \\sim N1-C6AA
 with sigma of 0.04
 C007-C008 \\sim C0-C1
 with sigma of 0.04
 C007-C009 \\sim C0-C2
 with sigma of 0.04
 C007-C00A \\sim C0-C0AA
 with sigma of 0.04
 C007-C00B \\sim C0-C1AA
 with sigma of 0.04
 C007-C00J \\sim C0-C9AA
 with sigma of 0.04
 C007-C00O \\sim C0-C2BA
 with sigma of 0.04
 C008-C009 \\sim C1-C2
 with sigma of 0.04
 C008-C00A \\sim C1-C0AA
 with sigma of 0.04
 C008-C00B \\sim C1-C1AA
 with sigma of 0.04
 C008-C00G \\sim C1-C8AA
 with sigma of 0.04
 C008-C00L \\sim C1-C1BA
 with sigma of 0.04
 C009-C00A \\sim C2-C0AA
 with sigma of 0.04
 C009-C00B \\sim C2-C1AA
 with sigma of 0.04
 C009-C00L \\sim C2-C1BA
 with sigma of 0.04
 C009-C00O \\sim C2-C2BA
 with sigma of 0.04
 C00A-C00B \\sim C0AA-C1AA
 with sigma of 0.04
 C00A-C00J \\sim C0AA-C9AA
 with sigma of 0.04
 C00A-C00N \\sim C0AA-C0BA
 with sigma of 0.04
 C00B-C00G \\sim C1AA-C8AA
 with sigma of 0.04
 C00B-C00N \\sim C1AA-C0BA
 with sigma of 0.04
 C00C-C00D \\sim C2AA-C3AA
 with sigma of 0.04
 C00C-C00F \\sim C2AA-C4AA
 with sigma of 0.04
 C00C-C00H \\sim C2AA-C5AA
 with sigma of 0.04
 C00C-C00I \\sim C2AA-C6AA
 with sigma of 0.04
 C00C-C00T \\sim C2AA-C4BA
 with sigma of 0.04
 C00C-C00W \\sim C2AA-C00X
 with sigma of 0.04
 C00D-C00F \\sim C3AA-C4AA
 with sigma of 0.04
 C00D-C00H \\sim C3AA-C5AA
 with sigma of 0.04
 C00D-C00I \\sim C3AA-C6AA
 with sigma of 0.04
 C00D-C00R \\sim C3AA-C3BA
 with sigma of 0.04
 C00D-C00S \\sim C3AA-C5BA
 with sigma of 0.04
 C00E-C00Q \\sim C7AA-C9BA
 with sigma of 0.04
 C00E-C00V \\sim C7AA-C0CA
 with sigma of 0.04
 C00F-C00H \\sim C4AA-C5AA
 with sigma of 0.04
 C00F-C00I \\sim C4AA-C6AA
 with sigma of 0.04
 C00F-C00R \\sim C4AA-C3BA
 with sigma of 0.04
 C00F-C00U \\sim C4AA-C6BA
 with sigma of 0.04
 C00H-C00I \\sim C5AA-C6AA
 with sigma of 0.04
 C00H-C00U \\sim C5AA-C6BA
 with sigma of 0.04
 C00H-C00W \\sim C5AA-C00X
 with sigma of 0.04
 C00I-C00S \\sim C6AA-C5BA
 with sigma of 0.04
 C00I-C00T \\sim C6AA-C4BA
 with sigma of 0.04
 C00K-C00M \\sim C7BA-C8BA
 with sigma of 0.04
 C00K-C00P \\sim C7BA-C1CA
 with sigma of 0.04
 C00M-C00P \\sim C8BA-C1CA
 with sigma of 0.04
 C00Q-C00V \\sim C9BA-C0CA
 with sigma of 0.04
3. Rigid bond restraints
 Mo02, S003
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Mo02 \\sim S003: within 2A with sigma of 0.007 and sigma for terminal atoms of
0.001
S004 \\sim Ru01 \\sim Mo02 \\sim S003 \\sim N005 \\sim N006 \\sim C007 \\sim
C008 \\sim C009 \\sim C00A \\sim C00B \\sim C00C \\sim C00D \\sim C00F \\sim
C00H \\sim C00I \\sim C00E \\sim C00G \\sim C00J \\sim C00N \\sim C00L \\sim
C00O \\sim C00R \\sim C00W \\sim C00T \\sim C00S \\sim C00U \\sim C00K \\sim
C00M \\sim C00Q \\sim C00V \\sim C00P \\sim S1 \\sim S0 \\sim Mo \\sim C7BA
\\sim N0 \\sim N1 \\sim C2AA \\sim C3AA \\sim C5AA \\sim C6AA \\sim C4AA \\sim
Ru \\sim C7AA \\sim C9BA \\sim C3BA \\sim C00X \\sim C5BA \\sim C6BA \\sim C4BA
\\sim C0 \\sim C1 \\sim C2 \\sim C0AA \\sim C1AA \\sim C8BA \\sim C1CA \\sim
C8AA \\sim C9AA \\sim C0BA \\sim C1BA \\sim C2BA \\sim C0CA: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(S0)=Sof(Ru)=Sof(Mo)=Sof(S1)=Sof(N0)=Sof(H0A)=Sof(H0B)=Sof(N1)=Sof(H1A)=
 Sof(H1B)=Sof(C0)=Sof(C1)=Sof(C2)=Sof(C0AA)=Sof(C1AA)=Sof(C2AA)=Sof(C3AA)=
 Sof(C4AA)=Sof(C5AA)=Sof(C6AA)=Sof(C7AA)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C0BA)=Sof(H0BA)=
 Sof(H0BB)=Sof(H0BC)=Sof(C1BA)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2BA)=
 Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3BA)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=
 Sof(C00X)=Sof(H3AA)=Sof(HH)=Sof(HI)=Sof(C4BA)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=
 Sof(C5BA)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C6BA)=Sof(H6BA)=Sof(H6BB)=
 Sof(H6BC)=Sof(C7BA)=Sof(C8BA)=Sof(H8BA)=Sof(C9BA)=Sof(H9BA)=Sof(C0CA)=
 Sof(H0CA)=Sof(C1CA)=Sof(H1CA)=1-FVAR(1)
 Sof(Ru01)=Sof(Mo02)=Sof(S003)=Sof(S004)=Sof(N005)=Sof(H00A)=Sof(H00B)=
 Sof(N006)=Sof(H00C)=Sof(H00D)=Sof(C007)=Sof(C008)=Sof(C009)=Sof(C00A)=
 Sof(C00B)=Sof(C00C)=Sof(C00D)=Sof(C00E)=Sof(C00F)=Sof(C00G)=Sof(H00E)=
 Sof(H00F)=Sof(H00G)=Sof(C00H)=Sof(C00I)=Sof(C00J)=Sof(H00H)=Sof(H00I)=
 Sof(H00J)=Sof(C00K)=Sof(C00L)=Sof(H00K)=Sof(H00L)=Sof(H00M)=Sof(C00M)=
 Sof(H00N)=Sof(C00N)=Sof(H00O)=Sof(H00P)=Sof(H00Q)=Sof(C00O)=Sof(H00R)=
 Sof(H00S)=Sof(H00T)=Sof(C00P)=Sof(H00U)=Sof(C00Q)=Sof(H00V)=Sof(C00R)=
 Sof(H00W)=Sof(H00X)=Sof(H00Y)=Sof(C00S)=Sof(H00Z)=Sof(H)=Sof(HA)=Sof(C00T)=
 Sof(H00)=Sof(HB)=Sof(HC)=Sof(C00U)=Sof(H0AA)=Sof(HD)=Sof(HE)=Sof(C00V)=
 Sof(H1AA)=Sof(C00W)=Sof(H2AA)=Sof(HF)=Sof(HG)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N005(H00A,H00B), N006(H00C,H00D), N0(H0A,H0B), N1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C00M(H00N), C00P(H00U), C00Q(H00V), C00V(H1AA), C8BA(H8BA), C9BA(H9BA),
 C0CA(H0CA), C1CA(H1CA)
6.c Idealised Me refined as rotating group:
 C00G(H00E,H00F,H00G), C00J(H00H,H00I,H00J), C00L(H00K,H00L,H00M), C00N(H00O,
 H00P,H00Q), C00O(H00R,H00S,H00T), C00R(H00W,H00X,H00Y), C00S(H00Z,H,HA),
 C00T(H00,HB,HC), C00U(H0AA,HD,HE), C00W(H2AA,HF,HG), C8AA(H8AA,H8AB,H8AC),
 C9AA(H9AA,H9AB,H9AC), C0BA(H0BA,H0BB,H0BC), C1BA(H1BA,H1BB,H1BC), C2BA(H2BA,
 H2BB,H2BC), C3BA(H3BA,H3BB,H3BC), C00X(H3AA,HH,HI), C4BA(H4BA,H4BB,H4BC),
 C5BA(H5BA,H5BB,H5BC), C6BA(H6BA,H6BB,H6BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ru01 Ru 0.33706(9) 0.72196(7) 0.54531(6) 0.0382(2) Uani 0.866(2) 1 d D U P A 1
Mo02 Mo 0.4280(2) 0.67481(19) 0.64039(12) 0.0394(4) Uani 0.866(2) 1 d D U P A 1
S003 S 0.45902(9) 0.79761(8) 0.58950(6) 0.0449(4) Uani 0.866(2) 1 d D U P A 1
S004 S 0.32533(10) 0.76333(10) 0.69597(7) 0.0580(4) Uani 0.866(2) 1 d D U P A 1
N005 N 0.4445(3) 0.6356(3) 0.54948(19) 0.0506(11) Uani 0.866(2) 1 d D U P A 1
H00A H 0.495442 0.650901 0.531964 0.061 Uiso 0.866(2) 1 calc R . P A 1
H00B H 0.429900 0.583578 0.541882 0.061 Uiso 0.866(2) 1 calc R . P A 1
N006 N 0.3043(3) 0.6302(3) 0.6102(2) 0.0512(12) Uani 0.866(2) 1 d D U P A 1
H00C H 0.257214 0.641443 0.633154 0.061 Uiso 0.866(2) 1 calc R . P A 1
H00D H 0.304431 0.578506 0.597298 0.061 Uiso 0.866(2) 1 calc R . P A 1
C007 C 0.2458(4) 0.8217(3) 0.5201(3) 0.0425(11) Uani 0.866(2) 1 d D U P A 1
C008 C 0.3132(4) 0.8129(3) 0.4745(3) 0.0416(11) Uani 0.866(2) 1 d D U P A 1
C009 C 0.2344(4) 0.6908(3) 0.4808(2) 0.0420(12) Uani 0.866(2) 1 d D U P A 1
C00A C 0.3056(4) 0.7315(3) 0.4511(2) 0.0418(12) Uani 0.866(2) 1 d D U P A 1
C00B C 0.1969(4) 0.7472(4) 0.5231(3) 0.0458(12) Uani 0.866(2) 1 d D U P A 1
C00C C 0.4517(4) 0.6072(4) 0.7260(3) 0.0500(13) Uani 0.866(2) 1 d D U P A 1
C00D C 0.4850(4) 0.5568(3) 0.6802(3) 0.0519(13) Uani 0.866(2) 1 d D U P A 1
C00E C 0.4186(4) 0.8801(3) 0.6327(3) 0.0530(13) Uani 0.866(2) 1 d D U P A 1
C00F C 0.5082(5) 0.6802(4) 0.7280(3) 0.0537(14) Uani 0.866(2) 1 d D U P A 1
C00G C 0.2245(7) 0.9005(4) 0.5528(3) 0.065(2) Uani 0.866(2) 1 d D U P A 1
H00E H 0.210521 0.888144 0.593397 0.097 Uiso 0.866(2) 1 calc GR . P A 1
H00F H 0.173931 0.926954 0.534528 0.097 Uiso 0.866(2) 1 calc GR . P A 1
H00G H 0.275684 0.936481 0.551320 0.097 Uiso 0.866(2) 1 calc GR . P A 1
C00H C 0.5597(4) 0.5968(4) 0.6544(3) 0.0539(14) Uani 0.866(2) 1 d D U P A 1
C00I C 0.5743(4) 0.6711(4) 0.6825(3) 0.0515(13) Uani 0.866(2) 1 d D U P A 1
C00J C 0.3753(6) 0.8794(4) 0.4525(3) 0.0599(19) Uani 0.866(2) 1 d D U P A 1
H00H H 0.394831 0.912425 0.485338 0.090 Uiso 0.866(2) 1 calc GR . P A 1
H00I H 0.344083 0.913318 0.424429 0.090 Uiso 0.866(2) 1 calc GR . P A 1
H00J H 0.426604 0.854730 0.433743 0.090 Uiso 0.866(2) 1 calc GR . P A 1
C00K C 0.3593(4) 0.8639(4) 0.6793(3) 0.0585(14) Uani 0.866(2) 1 d D U P A 1
C00L C 0.3605(5) 0.6958(4) 0.4008(3) 0.063(2) Uani 0.866(2) 1 d D U P A 1
H00K H 0.416587 0.724784 0.397854 0.095 Uiso 0.866(2) 1 calc GR . P A 1
H00L H 0.327876 0.701414 0.364309 0.095 Uiso 0.866(2) 1 calc GR . P A 1
H00M H 0.371925 0.638665 0.408369 0.095 Uiso 0.866(2) 1 calc GR . P A 1
C00M C 0.4456(5) 0.9600(4) 0.6208(3) 0.0689(15) Uani 0.866(2) 1 d D U P A 1
H00N H 0.485162 0.970715 0.589871 0.083 Uiso 0.866(2) 1 calc R . P A 1
C00N C 0.1984(5) 0.6071(4) 0.4664(3) 0.068(2) Uani 0.866(2) 1 d D U P A 1
H00O H 0.246638 0.572340 0.453311 0.102 Uiso 0.866(2) 1 calc GR . P A 1
H00P H 0.154219 0.611572 0.435493 0.102 Uiso 0.866(2) 1 calc GR . P A 1
H00Q H 0.171124 0.583755 0.501096 0.102 Uiso 0.866(2) 1 calc GR . P A 1
C00O C 0.1178(5) 0.7325(5) 0.5625(4) 0.073(2) Uani 0.866(2) 1 d D U P A 1
H00R H 0.114831 0.675187 0.572581 0.109 Uiso 0.866(2) 1 calc GR . P A 1
H00S H 0.063777 0.748275 0.542214 0.109 Uiso 0.866(2) 1 calc GR . P A 1
H00T H 0.124046 0.764531 0.598013 0.109 Uiso 0.866(2) 1 calc GR . P A 1
C00P C 0.3544(5) 1.0083(5) 0.7009(4) 0.084(2) Uani 0.866(2) 1 d D U P A 1
H00U H 0.332291 1.051599 0.723629 0.101 Uiso 0.866(2) 1 calc R . P A 1
C00Q C 0.3279(5) 0.9304(4) 0.7133(3) 0.0748(16) Uani 0.866(2) 1 d D U P A 1
H00V H 0.288538 0.920868 0.744569 0.090 Uiso 0.866(2) 1 calc R . P A 1
C00R C 0.3802(5) 0.5861(5) 0.7711(3) 0.082(2) Uani 0.866(2) 1 d D U P A 1
H00W H 0.345814 0.634423 0.780251 0.123 Uiso 0.866(2) 1 calc GR . P A 1
H00X H 0.408166 0.565764 0.806544 0.123 Uiso 0.866(2) 1 calc GR . P A 1
H00Y H 0.341069 0.544602 0.755161 0.123 Uiso 0.866(2) 1 calc GR . P A 1
C00S C 0.6185(5) 0.5611(5) 0.6069(3) 0.088(2) Uani 0.866(2) 1 d D U P A 1
H00Z H 0.582937 0.527324 0.581039 0.132 Uiso 0.866(2) 1 calc GR . P A 1
H H 0.664871 0.528341 0.624755 0.132 Uiso 0.866(2) 1 calc GR . P A 1
HA H 0.645436 0.604833 0.584424 0.132 Uiso 0.866(2) 1 calc GR . P A 1
C00T C 0.5079(7) 0.7469(5) 0.7740(3) 0.093(3) Uani 0.866(2) 1 d D U P A 1
H00 H 0.509144 0.799614 0.754850 0.140 Uiso 0.866(2) 1 calc GR . P A 1
HB H 0.559857 0.741256 0.798929 0.140 Uiso 0.866(2) 1 calc GR . P A 1
HC H 0.454475 0.742507 0.797708 0.140 Uiso 0.866(2) 1 calc GR . P A 1
C00U C 0.6477(5) 0.7323(5) 0.6699(4) 0.084(3) Uani 0.866(2) 1 d D U P A 1
H0AA H 0.659546 0.733683 0.628096 0.125 Uiso 0.866(2) 1 calc GR . P A 1
HD H 0.701362 0.716452 0.690670 0.125 Uiso 0.866(2) 1 calc GR . P A 1
HE H 0.629172 0.785902 0.682981 0.125 Uiso 0.866(2) 1 calc GR . P A 1
C00V C 0.4130(5) 1.0246(4) 0.6558(4) 0.0841(19) Uani 0.866(2) 1 d D U P A 1
H1AA H 0.431102 1.078301 0.648266 0.101 Uiso 0.866(2) 1 calc R . P A 1
C00W C 0.4535(6) 0.4707(4) 0.6669(4) 0.090(2) Uani 0.866(2) 1 d D U P A 1
H2AA H 0.389795 0.467090 0.673299 0.135 Uiso 0.866(2) 1 calc GR . P A 1
HF H 0.483831 0.432592 0.692475 0.135 Uiso 0.866(2) 1 calc GR . P A 1
HG H 0.466746 0.457571 0.626302 0.135 Uiso 0.866(2) 1 calc GR . P A 1
S0 S 0.4290(7) 0.8576(6) 0.5775(5) 0.067(2) Uani 0.134(2) 1 d D U P A 2
Ru Ru 0.4325(12) 0.6638(11) 0.6398(6) 0.033(2) Uani 0.134(2) 1 d D U P A 2
Mo Mo 0.3325(7) 0.7334(6) 0.5586(4) 0.059(3) Uani 0.134(2) 1 d D U P A 2
S1 S 0.3005(6) 0.7473(6) 0.6554(4) 0.049(2) Uani 0.134(2) 1 d D U P A 2
N0 N 0.3278(15) 0.6102(11) 0.5856(10) 0.053(4) Uani 0.134(2) 1 d D U P A 2
H0A H 0.345885 0.573401 0.558891 0.064 Uiso 0.134(2) 1 calc R . P A 2
H0B H 0.278214 0.594827 0.604649 0.064 Uiso 0.134(2) 1 calc R . P A 2
N1 N 0.4637(12) 0.6849(14) 0.5490(8) 0.049(4) Uani 0.134(2) 1 d D U P A 2
H1A H 0.506951 0.721465 0.541974 0.059 Uiso 0.134(2) 1 calc R . P A 2
H1B H 0.468406 0.640161 0.526433 0.059 Uiso 0.134(2) 1 calc R . P A 2
C0 C 0.5137(18) 0.6916(18) 0.7174(11) 0.055(3) Uani 0.134(2) 1 d D U P A 2
C1 C 0.451(2) 0.6286(17) 0.7335(9) 0.054(3) Uani 0.134(2) 1 d D U P A 2
C2 C 0.5397(17) 0.5767(16) 0.6593(12) 0.054(3) Uani 0.134(2) 1 d D U P A 2
C0AA C 0.4683(19) 0.5585(14) 0.6975(11) 0.053(3) Uani 0.134(2) 1 d D U P A 2
C1AA C 0.5686(14) 0.6592(19) 0.6710(13) 0.054(3) Uani 0.134(2) 1 d D U P A 2
C2AA C 0.308(2) 0.8001(16) 0.4700(10) 0.043(3) Uani 0.134(2) 1 d D U P A 2
C3AA C 0.2891(19) 0.7159(16) 0.4607(9) 0.043(3) Uani 0.134(2) 1 d D U P A 2
C4AA C 0.2419(18) 0.8314(14) 0.5118(12) 0.044(3) Uani 0.134(2) 1 d D U P A 2
C5AA C 0.2145(15) 0.6946(16) 0.4958(11) 0.045(3) Uani 0.134(2) 1 d D U P A 2
C6AA C 0.1853(14) 0.7639(17) 0.5263(13) 0.046(3) Uani 0.134(2) 1 d D U P A 2
C7AA C 0.332(3) 0.8458(15) 0.6819(14) 0.060(2) Uani 0.134(2) 1 d D U P A 2
C8AA C 0.530(4) 0.768(2) 0.7539(18) 0.073(7) Uani 0.134(2) 1 d D U P A 2
H8AA H 0.560528 0.808588 0.730132 0.109 Uiso 0.134(2) 1 calc GR . P A 2
H8AB H 0.566593 0.754755 0.787653 0.109 Uiso 0.134(2) 1 calc GR . P A 2
H8AC H 0.473620 0.790190 0.767156 0.109 Uiso 0.134(2) 1 calc GR . P A 2
C9AA C 0.392(3) 0.627(3) 0.7876(14) 0.067(6) Uani 0.134(2) 1 d D U P A 2
H9AA H 0.377976 0.682065 0.799484 0.101 Uiso 0.134(2) 1 calc GR . P A 2
H9AB H 0.422623 0.599142 0.819277 0.101 Uiso 0.134(2) 1 calc GR . P A 2
H9AC H 0.337122 0.598009 0.778641 0.101 Uiso 0.134(2) 1 calc GR . P A 2
C0BA C 0.581(3) 0.518(2) 0.6159(18) 0.070(6) Uani 0.134(2) 1 d D U P A 2
H0BA H 0.534585 0.491138 0.593822 0.105 Uiso 0.134(2) 1 calc GR . P A 2
H0BB H 0.616174 0.478085 0.636806 0.105 Uiso 0.134(2) 1 calc GR . P A 2
H0BC H 0.619301 0.548142 0.589095 0.105 Uiso 0.134(2) 1 calc GR . P A 2
C1BA C 0.419(3) 0.4765(17) 0.6992(19) 0.065(6) Uani 0.134(2) 1 d D U P A 2
H1BA H 0.366426 0.481532 0.723874 0.097 Uiso 0.134(2) 1 calc GR . P A 2
H1BB H 0.457777 0.434966 0.715159 0.097 Uiso 0.134(2) 1 calc GR . P A 2
H1BC H 0.400933 0.461420 0.659826 0.097 Uiso 0.134(2) 1 calc GR . P A 2
C2BA C 0.654(2) 0.699(3) 0.652(2) 0.063(7) Uani 0.134(2) 1 d D U P A 2
H2BA H 0.642056 0.734685 0.619072 0.095 Uiso 0.134(2) 1 calc GR . P A 2
H2BB H 0.696615 0.658189 0.641353 0.095 Uiso 0.134(2) 1 calc GR . P A 2
H2BC H 0.676973 0.731498 0.684605 0.095 Uiso 0.134(2) 1 calc GR . P A 2
C3BA C 0.374(3) 0.855(2) 0.4387(18) 0.051(6) Uani 0.134(2) 1 d D U P A 2
H3BA H 0.394392 0.896972 0.465439 0.077 Uiso 0.134(2) 1 calc GR . P A 2
H3BB H 0.345220 0.880238 0.405162 0.077 Uiso 0.134(2) 1 calc GR . P A 2
H3BC H 0.424292 0.823014 0.425437 0.077 Uiso 0.134(2) 1 calc GR . P A 2
C00X C 0.335(3) 0.672(2) 0.4108(15) 0.053(6) Uani 0.134(2) 1 d D U P A 2
H3AA H 0.395564 0.691687 0.406936 0.079 Uiso 0.134(2) 1 calc GR . P A 2
HH H 0.302990 0.681103 0.374589 0.079 Uiso 0.134(2) 1 calc GR . P A 2
HI H 0.336388 0.613709 0.419152 0.079 Uiso 0.134(2) 1 calc GR . P A 2
C4BA C 0.226(4) 0.9161(18) 0.536(2) 0.048(6) Uani 0.134(2) 1 d D U P A 2
H4BA H 0.163407 0.921927 0.546588 0.072 Uiso 0.134(2) 1 calc GR . P A 2
H4BB H 0.241623 0.956471 0.507210 0.072 Uiso 0.134(2) 1 calc GR . P A 2
H4BC H 0.261943 0.923871 0.571228 0.072 Uiso 0.134(2) 1 calc GR . P A 2
C5BA C 0.167(2) 0.6131(19) 0.4883(19) 0.053(6) Uani 0.134(2) 1 d D U P A 2
H5BA H 0.210894 0.570471 0.482540 0.080 Uiso 0.134(2) 1 calc GR . P A 2
H5BB H 0.128047 0.615670 0.454520 0.080 Uiso 0.134(2) 1 calc GR . P A 2
H5BC H 0.132413 0.601473 0.523200 0.080 Uiso 0.134(2) 1 calc GR . P A 2
C6BA C 0.104(2) 0.764(3) 0.566(2) 0.057(6) Uani 0.134(2) 1 d D U P A 2
H6BA H 0.062822 0.721522 0.553226 0.086 Uiso 0.134(2) 1 calc GR . P A 2
H6BB H 0.074144 0.816332 0.563480 0.086 Uiso 0.134(2) 1 calc GR . P A 2
H6BC H 0.121608 0.753687 0.606049 0.086 Uiso 0.134(2) 1 calc GR . P A 2
C7BA C 0.393(3) 0.8900(19) 0.6468(14) 0.065(2) Uani 0.134(2) 1 d D U P A 2
C8BA C 0.297(2) 0.8840(18) 0.7317(13) 0.068(3) Uani 0.134(2) 1 d D U P A 2
H8BA H 0.257581 0.855983 0.756378 0.081 Uiso 0.134(2) 1 calc R . P A 2
C9BA C 0.412(3) 0.9727(17) 0.6591(15) 0.072(2) Uani 0.134(2) 1 d D U P A 2
H9BA H 0.446054 1.003645 0.632596 0.087 Uiso 0.134(2) 1 calc R . P A 2
C0CA C 0.322(3) 0.9661(18) 0.7448(16) 0.076(3) Uani 0.134(2) 1 d D U P A 2
H0CA H 0.298342 0.992105 0.777903 0.091 Uiso 0.134(2) 1 calc R . P A 2
C1CA C 0.381(3) 1.007(2) 0.7095(19) 0.079(3) Uani 0.134(2) 1 d D U P A 2
H1CA H 0.400293 1.059603 0.720205 0.095 Uiso 0.134(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 Mo02 2.649(2) . ?
Ru01 S003 2.4074(18) . ?
Ru01 N005 2.129(4) . ?
Ru01 N006 2.146(4) . ?
Ru01 C007 2.190(5) . ?
Ru01 C008 2.205(5) . ?
Ru01 C009 2.169(5) . ?
Ru01 C00A 2.183(5) . ?
Ru01 C00B 2.182(6) . ?
Mo02 S003 2.349(3) . ?
Mo02 S004 2.445(3) . ?
Mo02 N005 2.161(5) . ?
Mo02 N006 2.091(5) . ?
Mo02 C00C 2.250(6) . ?
Mo02 C00D 2.281(6) . ?
Mo02 C00F 2.310(6) . ?
Mo02 C00H 2.354(6) . ?
Mo02 C00I 2.374(6) . ?
S003 C00E 1.763(6) . ?
S004 C00K 1.752(7) . ?
N005 H00A 0.8900 . ?
N005 H00B 0.8900 . ?
N006 H00C 0.8900 . ?
N006 H00D 0.8900 . ?
C007 C008 1.444(8) . ?
C007 C00B 1.414(8) . ?
C007 C00G 1.511(8) . ?
C008 C00A 1.429(7) . ?
C008 C00J 1.506(8) . ?
C009 C00A 1.416(7) . ?
C009 C00B 1.437(8) . ?
C009 C00N 1.499(8) . ?
C00A C00L 1.513(8) . ?
C00B C00O 1.493(8) . ?
C00C C00D 1.408(8) . ?
C00C C00F 1.456(8) . ?
C00C C00R 1.511(8) . ?
C00D C00H 1.413(8) . ?
C00D C00W 1.507(8) . ?
C00E C00K 1.398(8) . ?
C00E C00M 1.386(8) . ?
C00F C00I 1.429(9) . ?
C00F C00T 1.501(9) . ?
C00G H00E 0.9600 . ?
C00G H00F 0.9600 . ?
C00G H00G 0.9600 . ?
C00H C00I 1.381(8) . ?
C00H C00S 1.501(8) . ?
C00I C00U 1.505(9) . ?
C00J H00H 0.9600 . ?
C00J H00I 0.9600 . ?
C00J H00J 0.9600 . ?
C00K C00Q 1.406(8) . ?
C00L H00K 0.9600 . ?
C00L H00L 0.9600 . ?
C00L H00M 0.9600 . ?
C00M H00N 0.9300 . ?
C00M C00V 1.398(9) . ?
C00N H00O 0.9600 . ?
C00N H00P 0.9600 . ?
C00N H00Q 0.9600 . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00O H00T 0.9600 . ?
C00P H00U 0.9300 . ?
C00P C00Q 1.356(11) . ?
C00P C00V 1.366(12) . ?
C00Q H00V 0.9300 . ?
C00R H00W 0.9600 . ?
C00R H00X 0.9600 . ?
C00R H00Y 0.9600 . ?
C00S H00Z 0.9600 . ?
C00S H 0.9600 . ?
C00S HA 0.9600 . ?
C00T H00 0.9600 . ?
C00T HB 0.9600 . ?
C00T HC 0.9600 . ?
C00U H0AA 0.9600 . ?
C00U HD 0.9600 . ?
C00U HE 0.9600 . ?
C00V H1AA 0.9300 . ?
C00W H2AA 0.9600 . ?
C00W HF 0.9600 . ?
C00W HG 0.9600 . ?
S0 Mo 2.513(12) . ?
S0 C7BA 1.736(18) . ?
Ru Mo 2.617(13) . ?
Ru S1 2.412(17) . ?
Ru N0 2.16(2) . ?
Ru N1 2.13(2) . ?
Ru C0 2.17(2) . ?
Ru C1 2.21(2) . ?
Ru C2 2.18(2) . ?
Ru C0AA 2.22(2) . ?
Ru C1AA 2.14(2) . ?
Mo S1 2.247(12) . ?
Mo N0 2.095(19) . ?
Mo N1 2.116(18) . ?
Mo C2AA 2.30(2) . ?
Mo C3AA 2.32(2) . ?
Mo C4AA 2.34(2) . ?
Mo C5AA 2.34(2) . ?
Mo C6AA 2.36(2) . ?
S1 C7AA 1.774(17) . ?
N0 H0A 0.8900 . ?
N0 H0B 0.8900 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C0 C1 1.43(3) . ?
C0 C1AA 1.43(3) . ?
C0 C8AA 1.52(2) . ?
C1 C0AA 1.42(3) . ?
C1 C9AA 1.51(2) . ?
C2 C0AA 1.40(3) . ?
C2 C1AA 1.43(3) . ?
C2 C0BA 1.50(2) . ?
C0AA C1BA 1.52(2) . ?
C1AA C2BA 1.48(2) . ?
C2AA C3AA 1.41(3) . ?
C2AA C4AA 1.45(3) . ?
C2AA C3BA 1.50(2) . ?
C3AA C5AA 1.41(3) . ?
C3AA C00X 1.50(2) . ?
C4AA C6AA 1.42(3) . ?
C4AA C4BA 1.50(2) . ?
C5AA C6AA 1.39(3) . ?
C5AA C5BA 1.51(2) . ?
C6AA C6BA 1.51(2) . ?
C7AA C7BA 1.398(19) . ?
C7AA C8BA 1.385(19) . ?
C8AA H8AA 0.9600 . ?
C8AA H8AB 0.9600 . ?
C8AA H8AC 0.9600 . ?
C9AA H9AA 0.9600 . ?
C9AA H9AB 0.9600 . ?
C9AA H9AC 0.9600 . ?
C0BA H0BA 0.9600 . ?
C0BA H0BB 0.9600 . ?
C0BA H0BC 0.9600 . ?
C1BA H1BA 0.9600 . ?
C1BA H1BB 0.9600 . ?
C1BA H1BC 0.9600 . ?
C2BA H2BA 0.9600 . ?
C2BA H2BB 0.9600 . ?
C2BA H2BC 0.9600 . ?
C3BA H3BA 0.9600 . ?
C3BA H3BB 0.9600 . ?
C3BA H3BC 0.9600 . ?
C00X H3AA 0.9600 . ?
C00X HH 0.9600 . ?
C00X HI 0.9600 . ?
C4BA H4BA 0.9600 . ?
C4BA H4BB 0.9600 . ?
C4BA H4BC 0.9600 . ?
C5BA H5BA 0.9600 . ?
C5BA H5BB 0.9600 . ?
C5BA H5BC 0.9600 . ?
C6BA H6BA 0.9600 . ?
C6BA H6BB 0.9600 . ?
C6BA H6BC 0.9600 . ?
C7BA C9BA 1.40(2) . ?
C8BA H8BA 0.9300 . ?
C8BA C0CA 1.42(2) . ?
C9BA H9BA 0.9300 . ?
C9BA C1CA 1.35(2) . ?
C0CA H0CA 0.9300 . ?
C0CA C1CA 1.36(2) . ?
C1CA H1CA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S003 Ru01 Mo02 55.10(8) . . ?
N005 Ru01 Mo02 52.42(13) . . ?
N005 Ru01 S003 75.71(14) . . ?
N005 Ru01 N006 71.45(19) . . ?
N005 Ru01 C007 164.8(2) . . ?
N005 Ru01 C008 126.5(2) . . ?
N005 Ru01 C009 113.81(19) . . ?
N005 Ru01 C00A 104.53(19) . . ?
N005 Ru01 C00B 148.3(2) . . ?
N006 Ru01 Mo02 50.38(14) . . ?
N006 Ru01 S003 104.08(14) . . ?
N006 Ru01 C007 123.5(2) . . ?
N006 Ru01 C008 157.5(2) . . ?
N006 Ru01 C009 97.8(2) . . ?
N006 Ru01 C00A 131.7(2) . . ?
N006 Ru01 C00B 94.1(2) . . ?
C007 Ru01 Mo02 137.82(19) . . ?
C007 Ru01 S003 101.32(18) . . ?
C007 Ru01 C008 38.4(2) . . ?
C008 Ru01 Mo02 149.62(18) . . ?
C008 Ru01 S003 94.53(16) . . ?
C009 Ru01 Mo02 146.63(17) . . ?
C009 Ru01 S003 158.01(16) . . ?
C009 Ru01 C007 64.1(2) . . ?
C009 Ru01 C008 63.7(2) . . ?
C009 Ru01 C00A 38.0(2) . . ?
C009 Ru01 C00B 38.6(2) . . ?
C00A Ru01 Mo02 156.74(17) . . ?
C00A Ru01 S003 121.92(15) . . ?
C00A Ru01 C007 64.0(2) . . ?
C00A Ru01 C008 38.02(19) . . ?
C00B Ru01 Mo02 136.70(18) . . ?
C00B Ru01 S003 135.91(18) . . ?
C00B Ru01 C007 37.7(2) . . ?
C00B Ru01 C008 63.5(2) . . ?
C00B Ru01 C00A 63.8(2) . . ?
S003 Mo02 Ru01 57.22(7) . . ?
S003 Mo02 S004 82.69(11) . . ?
S003 Mo02 C00H 111.1(2) . . ?
S003 Mo02 C00I 92.15(19) . . ?
S004 Mo02 Ru01 85.74(10) . . ?
N005 Mo02 Ru01 51.32(13) . . ?
N005 Mo02 S003 76.39(16) . . ?
N005 Mo02 S004 136.96(16) . . ?
N005 Mo02 C00C 130.7(2) . . ?
N005 Mo02 C00D 94.8(2) . . ?
N005 Mo02 C00F 139.9(2) . . ?
N005 Mo02 C00H 82.8(2) . . ?
N005 Mo02 C00I 105.6(2) . . ?
N006 Mo02 Ru01 52.23(13) . . ?
N006 Mo02 S003 107.95(15) . . ?
N006 Mo02 S004 79.70(17) . . ?
N006 Mo02 N005 71.9(2) . . ?
N006 Mo02 C00C 104.3(2) . . ?
N006 Mo02 C00D 99.4(2) . . ?
N006 Mo02 C00F 138.2(3) . . ?
N006 Mo02 C00H 126.1(2) . . ?
N006 Mo02 C00I 158.0(2) . . ?
C00C Mo02 Ru01 156.4(2) . . ?
C00C Mo02 S003 143.6(2) . . ?
C00C Mo02 S004 86.85(19) . . ?
C00C Mo02 C00D 36.2(2) . . ?
C00C Mo02 C00F 37.2(2) . . ?
C00C Mo02 C00H 59.5(2) . . ?
C00C Mo02 C00I 60.1(2) . . ?
C00D Mo02 Ru01 138.8(2) . . ?
C00D Mo02 S003 146.6(2) . . ?
C00D Mo02 S004 121.7(2) . . ?
C00D Mo02 C00F 60.2(2) . . ?
C00D Mo02 C00H 35.5(2) . . ?
C00D Mo02 C00I 58.7(2) . . ?
C00F Mo02 Ru01 161.0(2) . . ?
C00F Mo02 S003 106.5(2) . . ?
C00F Mo02 S004 82.01(19) . . ?
C00F Mo02 C00H 58.4(2) . . ?
C00F Mo02 C00I 35.5(2) . . ?
C00H Mo02 Ru01 133.6(2) . . ?
C00H Mo02 S004 140.2(2) . . ?
C00H Mo02 C00I 34.0(2) . . ?
C00I Mo02 Ru01 143.1(2) . . ?
C00I Mo02 S004 112.5(2) . . ?
Mo02 S003 Ru01 67.69(8) . . ?
C00E S003 Ru01 111.1(2) . . ?
C00E S003 Mo02 108.1(2) . . ?
C00K S004 Mo02 105.0(2) . . ?
Ru01 N005 Mo02 76.26(16) . . ?
Ru01 N005 H00A 115.8 . . ?
Ru01 N005 H00B 115.8 . . ?
Mo02 N005 H00A 115.8 . . ?
Mo02 N005 H00B 115.8 . . ?
H00A N005 H00B 112.8 . . ?
Ru01 N006 H00C 115.6 . . ?
Ru01 N006 H00D 115.6 . . ?
Mo02 N006 Ru01 77.39(17) . . ?
Mo02 N006 H00C 115.6 . . ?
Mo02 N006 H00D 115.6 . . ?
H00C N006 H00D 112.6 . . ?
C008 C007 Ru01 71.4(3) . . ?
C008 C007 C00G 125.3(6) . . ?
C00B C007 Ru01 70.8(3) . . ?
C00B C007 C008 107.8(5) . . ?
C00B C007 C00G 126.5(6) . . ?
C00G C007 Ru01 129.1(4) . . ?
C007 C008 Ru01 70.3(3) . . ?
C007 C008 C00J 126.1(5) . . ?
C00A C008 Ru01 70.1(3) . . ?
C00A C008 C007 107.5(5) . . ?
C00A C008 C00J 126.2(5) . . ?
C00J C008 Ru01 128.4(5) . . ?
C00A C009 Ru01 71.5(3) . . ?
C00A C009 C00B 107.9(5) . . ?
C00A C009 C00N 126.1(5) . . ?
C00B C009 Ru01 71.2(3) . . ?
C00B C009 C00N 125.8(5) . . ?
C00N C009 Ru01 127.5(4) . . ?
C008 C00A Ru01 71.8(3) . . ?
C008 C00A C00L 126.1(5) . . ?
C009 C00A Ru01 70.5(3) . . ?
C009 C00A C008 108.5(5) . . ?
C009 C00A C00L 125.4(5) . . ?
C00L C00A Ru01 125.9(4) . . ?
C007 C00B Ru01 71.4(3) . . ?
C007 C00B C009 108.4(5) . . ?
C007 C00B C00O 124.8(6) . . ?
C009 C00B Ru01 70.2(3) . . ?
C009 C00B C00O 126.8(6) . . ?
C00O C00B Ru01 125.9(5) . . ?
C00D C00C Mo02 73.1(3) . . ?
C00D C00C C00F 107.1(5) . . ?
C00D C00C C00R 127.6(6) . . ?
C00F C00C Mo02 73.6(3) . . ?
C00F C00C C00R 124.8(6) . . ?
C00R C00C Mo02 125.4(5) . . ?
C00C C00D Mo02 70.7(3) . . ?
C00C C00D C00H 108.2(5) . . ?
C00C C00D C00W 125.3(6) . . ?
C00H C00D Mo02 75.1(3) . . ?
C00H C00D C00W 126.1(6) . . ?
C00W C00D Mo02 126.0(5) . . ?
C00K C00E S003 119.1(5) . . ?
C00M C00E S003 120.5(5) . . ?
C00M C00E C00K 120.3(6) . . ?
C00C C00F Mo02 69.2(3) . . ?
C00C C00F C00T 127.6(6) . . ?
C00I C00F Mo02 74.7(3) . . ?
C00I C00F C00C 106.8(5) . . ?
C00I C00F C00T 125.0(6) . . ?
C00T C00F Mo02 128.2(5) . . ?
C007 C00G H00E 109.5 . . ?
C007 C00G H00F 109.5 . . ?
C007 C00G H00G 109.5 . . ?
H00E C00G H00F 109.5 . . ?
H00E C00G H00G 109.5 . . ?
H00F C00G H00G 109.5 . . ?
C00D C00H Mo02 69.4(3) . . ?
C00D C00H C00S 125.1(6) . . ?
C00I C00H Mo02 73.8(4) . . ?
C00I C00H C00D 109.6(5) . . ?
C00I C00H C00S 125.1(6) . . ?
C00S C00H Mo02 126.7(5) . . ?
C00F C00I Mo02 69.8(3) . . ?
C00F C00I C00U 124.5(6) . . ?
C00H C00I Mo02 72.2(3) . . ?
C00H C00I C00F 108.2(6) . . ?
C00H C00I C00U 127.3(6) . . ?
C00U C00I Mo02 124.9(5) . . ?
C008 C00J H00H 109.5 . . ?
C008 C00J H00I 109.5 . . ?
C008 C00J H00J 109.5 . . ?
H00H C00J H00I 109.5 . . ?
H00H C00J H00J 109.5 . . ?
H00I C00J H00J 109.5 . . ?
C00E C00K S004 121.3(5) . . ?
C00E C00K C00Q 118.3(6) . . ?
C00Q C00K S004 120.3(6) . . ?
C00A C00L H00K 109.5 . . ?
C00A C00L H00L 109.5 . . ?
C00A C00L H00M 109.5 . . ?
H00K C00L H00L 109.5 . . ?
H00K C00L H00M 109.5 . . ?
H00L C00L H00M 109.5 . . ?
C00E C00M H00N 120.2 . . ?
C00E C00M C00V 119.6(7) . . ?
C00V C00M H00N 120.2 . . ?
C009 C00N H00O 109.5 . . ?
C009 C00N H00P 109.5 . . ?
C009 C00N H00Q 109.5 . . ?
H00O C00N H00P 109.5 . . ?
H00O C00N H00Q 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
C00B C00O H00R 109.5 . . ?
C00B C00O H00S 109.5 . . ?
C00B C00O H00T 109.5 . . ?
H00R C00O H00S 109.5 . . ?
H00R C00O H00T 109.5 . . ?
H00S C00O H00T 109.5 . . ?
C00Q C00P H00U 119.4 . . ?
C00Q C00P C00V 121.3(7) . . ?
C00V C00P H00U 119.4 . . ?
C00K C00Q H00V 119.7 . . ?
C00P C00Q C00K 120.7(8) . . ?
C00P C00Q H00V 119.7 . . ?
C00C C00R H00W 109.5 . . ?
C00C C00R H00X 109.5 . . ?
C00C C00R H00Y 109.5 . . ?
H00W C00R H00X 109.5 . . ?
H00W C00R H00Y 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
C00H C00S H00Z 109.5 . . ?
C00H C00S H 109.5 . . ?
C00H C00S HA 109.5 . . ?
H00Z C00S H 109.5 . . ?
H00Z C00S HA 109.5 . . ?
H C00S HA 109.5 . . ?
C00F C00T H00 109.5 . . ?
C00F C00T HB 109.5 . . ?
C00F C00T HC 109.5 . . ?
H00 C00T HB 109.5 . . ?
H00 C00T HC 109.5 . . ?
HB C00T HC 109.5 . . ?
C00I C00U H0AA 109.5 . . ?
C00I C00U HD 109.5 . . ?
C00I C00U HE 109.5 . . ?
H0AA C00U HD 109.5 . . ?
H0AA C00U HE 109.5 . . ?
HD C00U HE 109.5 . . ?
C00M C00V H1AA 120.1 . . ?
C00P C00V C00M 119.8(7) . . ?
C00P C00V H1AA 120.1 . . ?
C00D C00W H2AA 109.5 . . ?
C00D C00W HF 109.5 . . ?
C00D C00W HG 109.5 . . ?
H2AA C00W HF 109.5 . . ?
H2AA C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C7BA S0 Mo 102.7(9) . . ?
S1 Ru Mo 52.9(4) . . ?
N0 Ru Mo 50.9(5) . . ?
N0 Ru S1 73.9(8) . . ?
N0 Ru C0 159.8(12) . . ?
N0 Ru C1 121.8(11) . . ?
N0 Ru C2 112.3(11) . . ?
N0 Ru C0AA 101.2(10) . . ?
N1 Ru Mo 51.7(5) . . ?
N1 Ru S1 103.2(7) . . ?
N1 Ru N0 71.2(9) . . ?
N1 Ru C0 128.4(12) . . ?
N1 Ru C1 159.4(11) . . ?
N1 Ru C2 98.0(10) . . ?
N1 Ru C0AA 129.6(11) . . ?
N1 Ru C1AA 96.7(10) . . ?
C0 Ru Mo 142.2(11) . . ?
C0 Ru S1 102.6(10) . . ?
C0 Ru C1 38.2(8) . . ?
C0 Ru C2 64.3(9) . . ?
C0 Ru C0AA 63.5(9) . . ?
C1 Ru Mo 148.6(10) . . ?
C1 Ru S1 96.2(9) . . ?
C1 Ru C0AA 37.5(8) . . ?
C2 Ru Mo 147.0(10) . . ?
C2 Ru S1 158.8(10) . . ?
C2 Ru C1 63.0(9) . . ?
C2 Ru C0AA 37.1(8) . . ?
C0AA Ru Mo 151.9(10) . . ?
C0AA Ru S1 123.0(10) . . ?
C1AA Ru Mo 141.4(10) . . ?
C1AA Ru S1 137.8(11) . . ?
C1AA Ru N0 148.3(13) . . ?
C1AA Ru C0 38.6(8) . . ?
C1AA Ru C1 63.8(9) . . ?
C1AA Ru C2 38.7(8) . . ?
C1AA Ru C0AA 63.4(9) . . ?
S0 Mo Ru 84.5(5) . . ?
S1 Mo S0 82.9(4) . . ?
S1 Mo Ru 58.9(5) . . ?
S1 Mo C2AA 139.7(8) . . ?
S1 Mo C3AA 151.6(8) . . ?
S1 Mo C4AA 104.4(8) . . ?
S1 Mo C5AA 117.2(8) . . ?
S1 Mo C6AA 94.8(8) . . ?
N0 Mo S0 137.5(7) . . ?
N0 Mo Ru 53.3(6) . . ?
N0 Mo S1 78.8(7) . . ?
N0 Mo N1 72.8(9) . . ?
N0 Mo C2AA 134.2(9) . . ?
N0 Mo C3AA 98.6(8) . . ?
N0 Mo C4AA 139.8(9) . . ?
N0 Mo C5AA 83.9(8) . . ?
N0 Mo C6AA 105.1(9) . . ?
N1 Mo S0 77.9(7) . . ?
N1 Mo Ru 52.2(6) . . ?
N1 Mo S1 109.4(6) . . ?
N1 Mo C2AA 103.4(9) . . ?
N1 Mo C3AA 96.5(9) . . ?
N1 Mo C4AA 137.6(10) . . ?
N1 Mo C5AA 121.9(9) . . ?
N1 Mo C6AA 154.4(9) . . ?
C2AA Mo S0 81.9(7) . . ?
C2AA Mo Ru 154.3(9) . . ?
C2AA Mo C3AA 35.6(7) . . ?
C2AA Mo C4AA 36.5(7) . . ?
C2AA Mo C5AA 58.9(8) . . ?
C2AA Mo C6AA 59.1(8) . . ?
C3AA Mo S0 114.8(7) . . ?
C3AA Mo Ru 140.5(9) . . ?
C3AA Mo C4AA 59.5(8) . . ?
C3AA Mo C5AA 35.1(7) . . ?
C3AA Mo C6AA 58.2(8) . . ?
C4AA Mo S0 81.9(7) . . ?
C4AA Mo Ru 159.7(9) . . ?
C4AA Mo C5AA 58.6(8) . . ?
C4AA Mo C6AA 35.2(7) . . ?
C5AA Mo S0 138.3(8) . . ?
C5AA Mo Ru 137.2(8) . . ?
C5AA Mo C6AA 34.4(7) . . ?
C6AA Mo S0 114.4(8) . . ?
C6AA Mo Ru 146.6(9) . . ?
Mo S1 Ru 68.2(4) . . ?
C7AA S1 Ru 109.9(14) . . ?
C7AA S1 Mo 111.2(10) . . ?
Ru N0 H0A 115.9 . . ?
Ru N0 H0B 115.9 . . ?
Mo N0 Ru 75.8(7) . . ?
Mo N0 H0A 115.9 . . ?
Mo N0 H0B 115.9 . . ?
H0A N0 H0B 112.9 . . ?
Ru N1 H1A 115.8 . . ?
Ru N1 H1B 115.8 . . ?
Mo N1 Ru 76.1(7) . . ?
Mo N1 H1A 115.8 . . ?
Mo N1 H1B 115.8 . . ?
H1A N1 H1B 112.8 . . ?
C1 C0 Ru 72.2(11) . . ?
C1 C0 C8AA 124(2) . . ?
C1AA C0 Ru 69.6(11) . . ?
C1AA C0 C1 107.1(18) . . ?
C1AA C0 C8AA 128(2) . . ?
C8AA C0 Ru 134(3) . . ?
C0 C1 Ru 69.7(11) . . ?
C0 C1 C9AA 127(2) . . ?
C0AA C1 Ru 71.6(11) . . ?
C0AA C1 C0 108.0(18) . . ?
C0AA C1 C9AA 124(2) . . ?
C9AA C1 Ru 135(2) . . ?
C0AA C2 Ru 72.9(12) . . ?
C0AA C2 C1AA 108.1(17) . . ?
C0AA C2 C0BA 126(2) . . ?
C1AA C2 Ru 69.4(11) . . ?
C1AA C2 C0BA 126(2) . . ?
C0BA C2 Ru 126(2) . . ?
C1 C0AA Ru 70.9(12) . . ?
C1 C0AA C1BA 127(2) . . ?
C2 C0AA Ru 70.0(11) . . ?
C2 C0AA C1 108.7(18) . . ?
C2 C0AA C1BA 125(2) . . ?
C1BA C0AA Ru 125(2) . . ?
C0 C1AA Ru 71.8(12) . . ?
C0 C1AA C2 108.0(18) . . ?
C0 C1AA C2BA 122(2) . . ?
C2 C1AA Ru 71.9(11) . . ?
C2 C1AA C2BA 128(2) . . ?
C2BA C1AA Ru 134(3) . . ?
C3AA C2AA Mo 72.8(11) . . ?
C3AA C2AA C4AA 107.5(17) . . ?
C3AA C2AA C3BA 129(2) . . ?
C4AA C2AA Mo 73.0(11) . . ?
C4AA C2AA C3BA 123(2) . . ?
C3BA C2AA Mo 126(2) . . ?
C2AA C3AA Mo 71.6(11) . . ?
C2AA C3AA C00X 119(2) . . ?
C5AA C3AA Mo 73.3(11) . . ?
C5AA C3AA C2AA 108.1(18) . . ?
C5AA C3AA C00X 132(2) . . ?
C00X C3AA Mo 130(2) . . ?
C2AA C4AA Mo 70.5(11) . . ?
C2AA C4AA C4BA 132(3) . . ?
C6AA C4AA Mo 73.2(11) . . ?
C6AA C4AA C2AA 106.2(17) . . ?
C6AA C4AA C4BA 122(3) . . ?
C4BA C4AA Mo 123(2) . . ?
C3AA C5AA Mo 71.6(11) . . ?
C3AA C5AA C5BA 121(2) . . ?
C6AA C5AA Mo 73.5(11) . . ?
C6AA C5AA C3AA 109.0(18) . . ?
C6AA C5AA C5BA 128(2) . . ?
C5BA C5AA Mo 131(2) . . ?
C4AA C6AA Mo 71.6(11) . . ?
C4AA C6AA C6BA 128(2) . . ?
C5AA C6AA Mo 72.1(11) . . ?
C5AA C6AA C4AA 109.1(18) . . ?
C5AA C6AA C6BA 123(2) . . ?
C6BA C6AA Mo 124(2) . . ?
C7BA C7AA S1 116.4(16) . . ?
C8BA C7AA S1 125.3(18) . . ?
C8BA C7AA C7BA 118.1(18) . . ?
C0 C8AA H8AA 109.5 . . ?
C0 C8AA H8AB 109.5 . . ?
C0 C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
C1 C9AA H9AA 109.5 . . ?
C1 C9AA H9AB 109.5 . . ?
C1 C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
C2 C0BA H0BA 109.5 . . ?
C2 C0BA H0BB 109.5 . . ?
C2 C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
C0AA C1BA H1BA 109.5 . . ?
C0AA C1BA H1BB 109.5 . . ?
C0AA C1BA H1BC 109.5 . . ?
H1BA C1BA H1BB 109.5 . . ?
H1BA C1BA H1BC 109.5 . . ?
H1BB C1BA H1BC 109.5 . . ?
C1AA C2BA H2BA 109.5 . . ?
C1AA C2BA H2BB 109.5 . . ?
C1AA C2BA H2BC 109.5 . . ?
H2BA C2BA H2BB 109.5 . . ?
H2BA C2BA H2BC 109.5 . . ?
H2BB C2BA H2BC 109.5 . . ?
C2AA C3BA H3BA 109.5 . . ?
C2AA C3BA H3BB 109.5 . . ?
C2AA C3BA H3BC 109.5 . . ?
H3BA C3BA H3BB 109.5 . . ?
H3BA C3BA H3BC 109.5 . . ?
H3BB C3BA H3BC 109.5 . . ?
C3AA C00X H3AA 109.5 . . ?
C3AA C00X HH 109.5 . . ?
C3AA C00X HI 109.5 . . ?
H3AA C00X HH 109.5 . . ?
H3AA C00X HI 109.5 . . ?
HH C00X HI 109.5 . . ?
C4AA C4BA H4BA 109.5 . . ?
C4AA C4BA H4BB 109.5 . . ?
C4AA C4BA H4BC 109.5 . . ?
H4BA C4BA H4BB 109.5 . . ?
H4BA C4BA H4BC 109.5 . . ?
H4BB C4BA H4BC 109.5 . . ?
C5AA C5BA H5BA 109.5 . . ?
C5AA C5BA H5BB 109.5 . . ?
C5AA C5BA H5BC 109.5 . . ?
H5BA C5BA H5BB 109.5 . . ?
H5BA C5BA H5BC 109.5 . . ?
H5BB C5BA H5BC 109.5 . . ?
C6AA C6BA H6BA 109.5 . . ?
C6AA C6BA H6BB 109.5 . . ?
C6AA C6BA H6BC 109.5 . . ?
H6BA C6BA H6BB 109.5 . . ?
H6BA C6BA H6BC 109.5 . . ?
H6BB C6BA H6BC 109.5 . . ?
C7AA C7BA S0 123.6(17) . . ?
C7AA C7BA C9BA 120.8(19) . . ?
C9BA C7BA S0 114.0(19) . . ?
C7AA C8BA H8BA 120.3 . . ?
C7AA C8BA C0CA 119(2) . . ?
C0CA C8BA H8BA 120.3 . . ?
C7BA C9BA H9BA 120.2 . . ?
C1CA C9BA C7BA 120(2) . . ?
C1CA C9BA H9BA 120.2 . . ?
C8BA C0CA H0CA 119.6 . . ?
C1CA C0CA C8BA 121(2) . . ?
C1CA C0CA H0CA 119.6 . . ?
C9BA C1CA C0CA 121(2) . . ?
C9BA C1CA H1CA 119.7 . . ?
C0CA C1CA H1CA 119.7 . . ?

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
Ru01 S003 C00E C00K 57.7(5) . . . . ?
Ru01 S003 C00E C00M -122.8(5) . . . . ?
Ru01 C007 C008 C00A 60.6(4) . . . . ?
Ru01 C007 C008 C00J -123.7(6) . . . . ?
Ru01 C007 C00B C009 -60.8(4) . . . . ?
Ru01 C007 C00B C00O 121.3(6) . . . . ?
Ru01 C008 C00A C009 61.3(4) . . . . ?
Ru01 C008 C00A C00L -121.7(6) . . . . ?
Ru01 C009 C00A C008 -62.2(4) . . . . ?
Ru01 C009 C00A C00L 120.8(6) . . . . ?
Ru01 C009 C00B C007 61.6(4) . . . . ?
Ru01 C009 C00B C00O -120.5(6) . . . . ?
Mo02 S003 C00E C00K -14.7(6) . . . . ?
Mo02 S003 C00E C00M 164.8(5) . . . . ?
Mo02 S004 C00K C00E 13.1(6) . . . . ?
Mo02 S004 C00K C00Q -166.2(5) . . . . ?
Mo02 C00C C00D C00H 66.3(4) . . . . ?
Mo02 C00C C00D C00W -121.0(6) . . . . ?
Mo02 C00C C00F C00I -65.8(4) . . . . ?
Mo02 C00C C00F C00T 122.8(7) . . . . ?
Mo02 C00D C00H C00I 63.3(4) . . . . ?
Mo02 C00D C00H C00S -121.1(6) . . . . ?
Mo02 C00F C00I C00H -62.4(4) . . . . ?
Mo02 C00F C00I C00U 119.2(6) . . . . ?
Mo02 C00H C00I C00F 60.8(4) . . . . ?
Mo02 C00H C00I C00U -120.8(7) . . . . ?
S003 C00E C00K S004 0.5(8) . . . . ?
S003 C00E C00K C00Q 179.9(5) . . . . ?
S003 C00E C00M C00V -179.7(5) . . . . ?
S004 C00K C00Q C00P 179.5(6) . . . . ?
C007 C008 C00A Ru01 -60.6(4) . . . . ?
C007 C008 C00A C009 0.7(6) . . . . ?
C007 C008 C00A C00L 177.7(6) . . . . ?
C008 C007 C00B Ru01 62.2(4) . . . . ?
C008 C007 C00B C009 1.4(6) . . . . ?
C008 C007 C00B C00O -176.6(6) . . . . ?
C00A C009 C00B Ru01 -62.5(4) . . . . ?
C00A C009 C00B C007 -0.9(6) . . . . ?
C00A C009 C00B C00O 176.9(6) . . . . ?
C00B C007 C008 Ru01 -61.8(4) . . . . ?
C00B C007 C008 C00A -1.3(6) . . . . ?
C00B C007 C008 C00J 174.5(6) . . . . ?
C00B C009 C00A Ru01 62.3(4) . . . . ?
C00B C009 C00A C008 0.1(6) . . . . ?
C00B C009 C00A C00L -176.9(6) . . . . ?
C00C C00D C00H Mo02 -63.4(4) . . . . ?
C00C C00D C00H C00I -0.2(7) . . . . ?
C00C C00D C00H C00S 175.4(6) . . . . ?
C00C C00F C00I Mo02 62.1(4) . . . . ?
C00C C00F C00I C00H -0.3(7) . . . . ?
C00C C00F C00I C00U -178.7(6) . . . . ?
C00D C00C C00F Mo02 66.0(4) . . . . ?
C00D C00C C00F C00I 0.2(6) . . . . ?
C00D C00C C00F C00T -171.3(7) . . . . ?
C00D C00H C00I Mo02 -60.6(4) . . . . ?
C00D C00H C00I C00F 0.3(7) . . . . ?
C00D C00H C00I C00U 178.7(6) . . . . ?
C00E C00K C00Q C00P 0.2(10) . . . . ?
C00E C00M C00V C00P -0.4(10) . . . . ?
C00F C00C C00D Mo02 -66.3(4) . . . . ?
C00F C00C C00D C00H 0.0(6) . . . . ?
C00F C00C C00D C00W 172.7(6) . . . . ?
C00G C007 C008 Ru01 125.2(6) . . . . ?
C00G C007 C008 C00A -174.3(6) . . . . ?
C00G C007 C008 C00J 1.5(10) . . . . ?
C00G C007 C00B Ru01 -125.0(6) . . . . ?
C00G C007 C00B C009 174.2(6) . . . . ?
C00G C007 C00B C00O -3.7(10) . . . . ?
C00J C008 C00A Ru01 123.6(7) . . . . ?
C00J C008 C00A C009 -175.0(6) . . . . ?
C00J C008 C00A C00L 2.0(10) . . . . ?
C00K C00E C00M C00V -0.2(10) . . . . ?
C00M C00E C00K S004 -179.0(5) . . . . ?
C00M C00E C00K C00Q 0.3(9) . . . . ?
C00N C009 C00A Ru01 -123.5(6) . . . . ?
C00N C009 C00A C008 174.3(6) . . . . ?
C00N C009 C00A C00L -2.7(9) . . . . ?
C00N C009 C00B Ru01 123.2(6) . . . . ?
C00N C009 C00B C007 -175.2(6) . . . . ?
C00N C009 C00B C00O 2.7(10) . . . . ?
C00Q C00P C00V C00M 0.9(11) . . . . ?
C00R C00C C00D Mo02 122.0(7) . . . . ?
C00R C00C C00D C00H -171.7(6) . . . . ?
C00R C00C C00D C00W 1.0(10) . . . . ?
C00R C00C C00F Mo02 -122.0(6) . . . . ?
C00R C00C C00F C00I 172.2(6) . . . . ?
C00R C00C C00F C00T 0.7(10) . . . . ?
C00S C00H C00I Mo02 123.8(7) . . . . ?
C00S C00H C00I C00F -175.3(6) . . . . ?
C00S C00H C00I C00U 3.1(11) . . . . ?
C00T C00F C00I Mo02 -126.2(7) . . . . ?
C00T C00F C00I C00H 171.5(6) . . . . ?
C00T C00F C00I C00U -7.0(10) . . . . ?
C00V C00P C00Q C00K -0.8(11) . . . . ?
C00W C00D C00H Mo02 123.9(6) . . . . ?
C00W C00D C00H C00I -172.8(6) . . . . ?
C00W C00D C00H C00S 2.8(10) . . . . ?
S0 C7BA C9BA C1CA 175(4) . . . . ?
Ru S1 C7AA C7BA 56(4) . . . . ?
Ru S1 C7AA C8BA -129(4) . . . . ?
Ru C0 C1 C0AA 61.6(16) . . . . ?
Ru C0 C1 C9AA -132(3) . . . . ?
Ru C0 C1AA C2 -63.2(16) . . . . ?
Ru C0 C1AA C2BA 131(3) . . . . ?
Ru C1 C0AA C2 60.0(16) . . . . ?
Ru C1 C0AA C1BA -120(3) . . . . ?
Ru C2 C0AA C1 -60.6(16) . . . . ?
Ru C2 C0AA C1BA 119(3) . . . . ?
Ru C2 C1AA C0 63.1(16) . . . . ?
Ru C2 C1AA C2BA -132(3) . . . . ?
Mo S0 C7BA C7AA 7(5) . . . . ?
Mo S0 C7BA C9BA -159(4) . . . . ?
Mo S1 C7AA C7BA -17(4) . . . . ?
Mo S1 C7AA C8BA 158(4) . . . . ?
Mo C2AA C3AA C5AA 64.7(15) . . . . ?
Mo C2AA C3AA C00X -126(3) . . . . ?
Mo C2AA C4AA C6AA -65.0(15) . . . . ?
Mo C2AA C4AA C4BA 118(3) . . . . ?
Mo C3AA C5AA C6AA 64.4(15) . . . . ?
Mo C3AA C5AA C5BA -127(3) . . . . ?
Mo C4AA C6AA C5AA -62.7(16) . . . . ?
Mo C4AA C6AA C6BA 120(3) . . . . ?
Mo C5AA C6AA C4AA 62.4(16) . . . . ?
Mo C5AA C6AA C6BA -120(3) . . . . ?
S1 C7AA C7BA S0 6(6) . . . . ?
S1 C7AA C7BA C9BA 171(4) . . . . ?
S1 C7AA C8BA C0CA -174(3) . . . . ?
C0 C1 C0AA Ru -60.4(16) . . . . ?
C0 C1 C0AA C2 0(3) . . . . ?
C0 C1 C0AA C1BA 180(3) . . . . ?
C1 C0 C1AA Ru 62.9(16) . . . . ?
C1 C0 C1AA C2 0(3) . . . . ?
C1 C0 C1AA C2BA -166(3) . . . . ?
C0AA C2 C1AA Ru -63.0(16) . . . . ?
C0AA C2 C1AA C0 0(3) . . . . ?
C0AA C2 C1AA C2BA 165(3) . . . . ?
C1AA C0 C1 Ru -61.2(16) . . . . ?
C1AA C0 C1 C0AA 0(3) . . . . ?
C1AA C0 C1 C9AA 167(3) . . . . ?
C1AA C2 C0AA Ru 60.8(16) . . . . ?
C1AA C2 C0AA C1 0(3) . . . . ?
C1AA C2 C0AA C1BA -180(3) . . . . ?
C2AA C3AA C5AA Mo -63.6(15) . . . . ?
C2AA C3AA C5AA C6AA 1(2) . . . . ?
C2AA C3AA C5AA C5BA 169(3) . . . . ?
C2AA C4AA C6AA Mo 63.2(15) . . . . ?
C2AA C4AA C6AA C5AA 0(2) . . . . ?
C2AA C4AA C6AA C6BA -177(3) . . . . ?
C3AA C2AA C4AA Mo 65.2(15) . . . . ?
C3AA C2AA C4AA C6AA 0(2) . . . . ?
C3AA C2AA C4AA C4BA -177(3) . . . . ?
C3AA C5AA C6AA Mo -63.2(15) . . . . ?
C3AA C5AA C6AA C4AA -1(3) . . . . ?
C3AA C5AA C6AA C6BA 177(3) . . . . ?
C4AA C2AA C3AA Mo -65.3(15) . . . . ?
C4AA C2AA C3AA C5AA -1(2) . . . . ?
C4AA C2AA C3AA C00X 168(3) . . . . ?
C7AA C7BA C9BA C1CA 9(8) . . . . ?
C7AA C8BA C0CA C1CA -1(7) . . . . ?
C8AA C0 C1 Ru 132(3) . . . . ?
C8AA C0 C1 C0AA -166(3) . . . . ?
C8AA C0 C1 C9AA 0(5) . . . . ?
C8AA C0 C1AA Ru -131(3) . . . . ?
C8AA C0 C1AA C2 166(3) . . . . ?
C8AA C0 C1AA C2BA 0(5) . . . . ?
C9AA C1 C0AA Ru 133(3) . . . . ?
C9AA C1 C0AA C2 -167(3) . . . . ?
C9AA C1 C0AA C1BA 12(4) . . . . ?
C0BA C2 C0AA Ru -122(3) . . . . ?
C0BA C2 C0AA C1 177(3) . . . . ?
C0BA C2 C0AA C1BA -2(4) . . . . ?
C0BA C2 C1AA Ru 120(3) . . . . ?
C0BA C2 C1AA C0 -177(3) . . . . ?
C0BA C2 C1AA C2BA -13(5) . . . . ?
C3BA C2AA C3AA Mo 123(3) . . . . ?
C3BA C2AA C3AA C5AA -173(3) . . . . ?
C3BA C2AA C3AA C00X -4(5) . . . . ?
C3BA C2AA C4AA Mo -122(3) . . . . ?
C3BA C2AA C4AA C6AA 173(3) . . . . ?
C3BA C2AA C4AA C4BA -4(5) . . . . ?
C00X C3AA C5AA Mo 129(3) . . . . ?
C00X C3AA C5AA C6AA -166(3) . . . . ?
C00X C3AA C5AA C5BA 2(5) . . . . ?
C4BA C4AA C6AA Mo -119(3) . . . . ?
C4BA C4AA C6AA C5AA 178(3) . . . . ?
C4BA C4AA C6AA C6BA 0(5) . . . . ?
C5BA C5AA C6AA Mo 129(3) . . . . ?
C5BA C5AA C6AA C4AA -168(3) . . . . ?
C5BA C5AA C6AA C6BA 10(4) . . . . ?
C7BA C7AA C8BA C0CA 1(6) . . . . ?
C7BA C9BA C1CA C0CA -8(8) . . . . ?
C8BA C7AA C7BA S0 -170(4) . . . . ?
C8BA C7AA C7BA C9BA -5(7) . . . . ?
C8BA C0CA C1CA C9BA 5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
