# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_audit_block_doi                 10.5517/cc13s2pn
_database_code_depnum_ccdc_archive 'CCDC 1036041'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4CC09630D 2015
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 B4 Mo2 O6 Ru2'
_chemical_formula_weight         879.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   17.5892(4)
_cell_length_b                   15.9899(4)
_cell_length_c                   11.2183(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.022(2)
_cell_angle_gamma                90
_cell_volume                     3085.94(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3019
_cell_measurement_theta_min      3.774
_cell_measurement_theta_max      72.474

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    14.589
_shelx_estimated_absorpt_T_min   0.134
_shelx_estimated_absorpt_T_max   0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_T_max  0.3911
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 )
SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'OXFORD Diffraction SUPER NOVA CCD Diffractometer'
_diffrn_measurement_method       'ω and θ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10188
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.774
_diffrn_reflns_theta_max         72.474
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3019
_reflns_number_gt                2990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2012)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0560P)²+8.6208P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3019
_refine_ls_number_parameters     192
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3783(3) 0.4184(3) 0.1122(4) 0.0500(9) Uani 1 1 d . . . . .
C2 C 0.5400(2) 0.4286(3) 0.1295(4) 0.0472(9) Uani 1 1 d . . . . .
C3 C 0.4492(3) 0.3333(3) -0.0490(4) 0.0540(10) Uani 1 1 d . . . . .
C4 C 0.3095(2) 0.1642(3) 0.2724(4) 0.0530(11) Uani 1 1 d . . . . .
C5 C 0.3052(2) 0.2483(3) 0.3142(4) 0.0508(10) Uani 1 1 d . . . . .
C6 C 0.3500(2) 0.2525(3) 0.4363(4) 0.0470(9) Uani 1 1 d . . . . .
C7 C 0.3820(2) 0.1721(3) 0.4666(4) 0.0463(9) Uani 1 1 d . . . . .
C8 C 0.3565(2) 0.1178(3) 0.3665(4) 0.0485(9) Uani 1 1 d . . . . .
C9 C 0.2649(3) 0.1288(5) 0.1544(5) 0.0806(17) Uani 1 1 d . . . . .
H9A H 0.2948 0.0833 0.1278 0.121 Uiso 1 1 calc R U . . .
H9B H 0.2560 0.1728 0.0922 0.121 Uiso 1 1 calc R U . . .
H9C H 0.2149 0.1072 0.1662 0.121 Uiso 1 1 calc R U . . .
C10 C 0.2529(3) 0.3158(5) 0.2504(7) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.2587 0.3199 0.1656 0.129 Uiso 1 1 calc R U . . .
H10B H 0.2669 0.3693 0.2917 0.129 Uiso 1 1 calc R U . . .
H10C H 0.1987 0.3023 0.2521 0.129 Uiso 1 1 calc R U . . .
C11 C 0.3479(3) 0.3234(3) 0.5232(5) 0.0684(14) Uani 1 1 d . . . . .
H11A H 0.3037 0.3161 0.5629 0.103 Uiso 1 1 calc R U . . .
H11B H 0.3424 0.3764 0.4783 0.103 Uiso 1 1 calc R U . . .
H11C H 0.3963 0.3241 0.5851 0.103 Uiso 1 1 calc R U . . .
C12 C 0.4302(3) 0.1467(4) 0.5893(5) 0.0669(14) Uani 1 1 d . . . . .
H12A H 0.4478 0.1969 0.6374 0.100 Uiso 1 1 calc R U . . .
H12B H 0.4755 0.1146 0.5773 0.100 Uiso 1 1 calc R U . . .
H12C H 0.3987 0.1122 0.6326 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3680(3) 0.0245(3) 0.3670(6) 0.0730(15) Uani 1 1 d . . . . .
H13A H 0.3227 -0.0032 0.3879 0.109 Uiso 1 1 calc R U . . .
H13B H 0.4148 0.0097 0.4275 0.109 Uiso 1 1 calc R U . . .
H13C H 0.3739 0.0061 0.2861 0.109 Uiso 1 1 calc R U . . .
B1 B 0.4356(2) 0.2113(2) 0.1188(4) 0.0324(8) Uani 1 1 d D . . . .
B2 B 0.4768(2) 0.1255(3) 0.1766(3) 0.0434(9) Uani 1 1 d D . . . .
O1 O 0.3291(2) 0.4663(2) 0.1023(4) 0.0722(10) Uani 1 1 d . . . . .
O2 O 0.5847(2) 0.4806(2) 0.1258(4) 0.0722(10) Uani 1 1 d . . . . .
O3 O 0.4403(3) 0.3243(3) -0.1521(3) 0.0839(12) Uani 1 1 d . . . . .
Mo1 Mo 0.43554(2) 0.21967(2) 0.30150(2) 0.03172(11) Uani 1 1 d . . . . .
Ru1 Ru 0.46538(2) 0.34374(2) 0.12172(2) 0.03642(11) Uani 1 1 d . . . . .
H1 H 0.393(2) 0.193(3) 0.039(3) 0.044 Uiso 1 1 d D U . . .
H2 H 0.452(2) 0.0589(17) 0.131(4) 0.044 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.143(5) . ?
C1 Ru1 1.928(4) . ?
C2 O2 1.151(5) . ?
C2 Ru1 1.877(4) . ?
C3 O3 1.144(6) . ?
C3 Ru1 1.884(4) . ?
C4 C8 1.409(7) . ?
C4 C5 1.431(7) . ?
C4 C9 1.502(7) . ?
C4 Mo1 2.346(4) . ?
C5 C6 1.433(6) . ?
C5 C10 1.501(7) . ?
C5 Mo1 2.372(4) . ?
C6 C7 1.415(6) . ?
C6 C11 1.501(6) . ?
C6 Mo1 2.403(4) . ?
C7 C8 1.417(6) . ?
C7 C12 1.515(7) . ?
C7 Mo1 2.371(4) . ?
C8 C13 1.506(7) . ?
C8 Mo1 2.354(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B1 B2 1.622(5) . ?
B1 Mo1 2.054(4) . ?
B1 Ru1 2.179(4) . ?
B1 Mo1 2.260(4) 2_655 ?
B1 H1 1.080(19) . ?
B2 B2 1.679(7) 2_655 ?
B2 Mo1 2.133(4) 2_655 ?
B2 Mo1 2.276(4) . ?
B2 H2 1.224(19) . ?
Mo1 B2 2.133(4) 2_655 ?
Mo1 B1 2.260(4) 2_655 ?
Mo1 Ru1 2.6624(4) 2_655 ?
Mo1 Mo1 2.7511(5) 2_655 ?
Mo1 Ru1 2.9529(4) . ?
Ru1 Mo1 2.6625(4) 2_655 ?
Ru1 Ru1 2.8822(5) 2_655 ?

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
O1 C1 Ru1 175.3(4) . . ?
O2 C2 Ru1 175.4(4) . . ?
O3 C3 Ru1 177.7(5) . . ?
C8 C4 C5 108.2(4) . . ?
C8 C4 C9 125.3(5) . . ?
C5 C4 C9 126.1(5) . . ?
C8 C4 Mo1 72.9(2) . . ?
C5 C4 Mo1 73.3(2) . . ?
C9 C4 Mo1 124.8(3) . . ?
C4 C5 C6 107.6(4) . . ?
C4 C5 C10 126.1(5) . . ?
C6 C5 C10 125.7(5) . . ?
C4 C5 Mo1 71.4(2) . . ?
C6 C5 Mo1 73.7(2) . . ?
C10 C5 Mo1 127.9(3) . . ?
C7 C6 C5 107.4(4) . . ?
C7 C6 C11 126.4(4) . . ?
C5 C6 C11 125.0(4) . . ?
C7 C6 Mo1 71.5(2) . . ?
C5 C6 Mo1 71.3(2) . . ?
C11 C6 Mo1 132.6(3) . . ?
C6 C7 C8 108.8(4) . . ?
C6 C7 C12 125.5(4) . . ?
C8 C7 C12 125.5(4) . . ?
C6 C7 Mo1 74.0(2) . . ?
C8 C7 Mo1 71.9(2) . . ?
C12 C7 Mo1 123.9(3) . . ?
C4 C8 C7 108.0(4) . . ?
C4 C8 C13 125.6(5) . . ?
C7 C8 C13 125.8(5) . . ?
C4 C8 Mo1 72.2(2) . . ?
C7 C8 Mo1 73.2(2) . . ?
C13 C8 Mo1 126.9(3) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
B2 B1 Mo1 75.5(2) . . ?
B2 B1 Ru1 136.9(3) . . ?
Mo1 B1 Ru1 88.41(15) . . ?
B2 B1 Mo1 64.20(19) . 2_655 ?
Mo1 B1 Mo1 79.08(13) . 2_655 ?
Ru1 B1 Mo1 73.67(12) . 2_655 ?
B2 B1 H1 106(2) . . ?
Mo1 B1 H1 135(2) . . ?
Ru1 B1 H1 114(2) . . ?
Mo1 B1 H1 144(2) 2_655 . ?
B1 B2 B2 118.5(2) . 2_655 ?
B1 B2 Mo1 72.6(2) . 2_655 ?
B2 B2 Mo1 72.20(19) 2_655 2_655 ?
B1 B2 Mo1 60.9(2) . . ?
B2 B2 Mo1 63.17(18) 2_655 . ?
Mo1 B2 Mo1 77.14(14) 2_655 . ?
B1 B2 H2 119(2) . . ?
B2 B2 H2 118(2) 2_655 . ?
Mo1 B2 H2 148(2) 2_655 . ?
Mo1 B2 H2 134(2) . . ?
B1 Mo1 B2 85.33(16) . 2_655 ?
B1 Mo1 B1 100.47(13) . 2_655 ?
B2 Mo1 B1 43.22(12) 2_655 2_655 ?
B1 Mo1 B2 43.64(12) . . ?
B2 Mo1 B2 44.64(16) 2_655 . ?
B1 Mo1 B2 77.45(15) 2_655 . ?
B1 Mo1 C4 91.91(15) . . ?
B2 Mo1 C4 112.89(17) 2_655 . ?
B1 Mo1 C4 150.84(16) 2_655 . ?
B2 Mo1 C4 94.42(16) . . ?
B1 Mo1 C8 112.78(15) . . ?
B2 Mo1 C8 86.30(16) 2_655 . ?
B1 Mo1 C8 116.43(15) 2_655 . ?
B2 Mo1 C8 90.99(15) . . ?
C4 Mo1 C8 34.89(16) . . ?
B1 Mo1 C7 147.29(15) . . ?
B2 Mo1 C7 94.55(15) 2_655 . ?
B1 Mo1 C7 101.61(15) 2_655 . ?
B2 Mo1 C7 119.88(15) . . ?
C4 Mo1 C7 58.00(16) . . ?
C8 Mo1 C7 34.89(15) . . ?
B1 Mo1 C5 105.91(16) . . ?
B2 Mo1 C5 144.52(16) 2_655 . ?
B1 Mo1 C5 152.87(15) 2_655 . ?
B2 Mo1 C5 126.91(16) . . ?
C4 Mo1 C5 35.30(17) . . ?
C8 Mo1 C5 58.25(15) . . ?
C7 Mo1 C5 57.87(15) . . ?
B1 Mo1 C6 140.60(15) . . ?
B2 Mo1 C6 127.89(15) 2_655 . ?
B1 Mo1 C6 118.14(15) 2_655 . ?
B2 Mo1 C6 148.60(15) . . ?
C4 Mo1 C6 58.20(15) . . ?
C8 Mo1 C6 57.90(15) . . ?
C7 Mo1 C6 34.47(15) . . ?
C5 Mo1 C6 34.92(15) . . ?
B1 Mo1 Ru1 103.58(11) . 2_655 ?
B2 Mo1 Ru1 94.58(10) 2_655 2_655 ?
B1 Mo1 Ru1 51.77(10) 2_655 2_655 ?
B2 Mo1 Ru1 114.91(11) . 2_655 ?
C4 Mo1 Ru1 149.58(12) . 2_655 ?
C8 Mo1 Ru1 143.56(11) . 2_655 ?
C7 Mo1 Ru1 109.02(11) . 2_655 ?
C5 Mo1 Ru1 114.38(12) . 2_655 ?
C6 Mo1 Ru1 94.99(10) . 2_655 ?
B1 Mo1 Mo1 53.78(11) . 2_655 ?
B2 Mo1 Mo1 53.76(12) 2_655 2_655 ?
B1 Mo1 Mo1 47.14(10) 2_655 2_655 ?
B2 Mo1 Mo1 49.10(11) . 2_655 ?
C4 Mo1 Mo1 141.17(12) . 2_655 ?
C8 Mo1 Mo1 136.20(11) . 2_655 ?
C7 Mo1 Mo1 145.54(11) . 2_655 ?
C5 Mo1 Mo1 156.53(11) . 2_655 ?
C6 Mo1 Mo1 160.60(11) . 2_655 ?
Ru1 Mo1 Mo1 66.089(9) 2_655 2_655 ?
B1 Mo1 Ru1 47.54(11) . . ?
B2 Mo1 Ru1 109.01(11) 2_655 . ?
B1 Mo1 Ru1 90.19(10) 2_655 . ?
B2 Mo1 Ru1 84.22(10) . . ?
C4 Mo1 Ru1 117.12(12) . . ?
C8 Mo1 Ru1 151.28(11) . . ?
C7 Mo1 Ru1 154.81(11) . . ?
C5 Mo1 Ru1 102.91(11) . . ?
C6 Mo1 Ru1 120.45(11) . . ?
Ru1 Mo1 Ru1 61.506(12) 2_655 . ?
Mo1 Mo1 Ru1 55.515(8) 2_655 . ?
C2 Ru1 C3 93.9(2) . . ?
C2 Ru1 C1 95.43(19) . . ?
C3 Ru1 C1 92.80(19) . . ?
C2 Ru1 B1 150.08(16) . . ?
C3 Ru1 B1 85.06(18) . . ?
C1 Ru1 B1 114.50(17) . . ?
C2 Ru1 Mo1 96.89(13) . 2_655 ?
C3 Ru1 Mo1 102.30(14) . 2_655 ?
C1 Ru1 Mo1 159.77(13) . 2_655 ?
B1 Ru1 Mo1 54.56(10) . 2_655 ?
C2 Ru1 Ru1 78.93(12) . 2_655 ?
C3 Ru1 Ru1 163.35(14) . 2_655 ?
C1 Ru1 Ru1 102.75(13) . 2_655 ?
B1 Ru1 Ru1 93.73(10) . 2_655 ?
Mo1 Ru1 Ru1 64.214(9) 2_655 2_655 ?
C2 Ru1 Mo1 132.55(12) . . ?
C3 Ru1 Mo1 128.61(15) . . ?
C1 Ru1 Mo1 101.60(13) . . ?
B1 Ru1 Mo1 44.04(10) . . ?
Mo1 Ru1 Mo1 58.396(11) 2_655 . ?
Ru1 Ru1 Mo1 54.279(8) 2_655 . ?

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
C8 C4 C5 C6 -0.3(4) . . . . ?
C9 C4 C5 C6 173.4(4) . . . . ?
Mo1 C4 C5 C6 -65.4(3) . . . . ?
C8 C4 C5 C10 -171.1(4) . . . . ?
C9 C4 C5 C10 2.5(7) . . . . ?
Mo1 C4 C5 C10 123.8(4) . . . . ?
C8 C4 C5 Mo1 65.1(3) . . . . ?
C9 C4 C5 Mo1 -121.3(4) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C10 C5 C6 C7 171.8(4) . . . . ?
Mo1 C5 C6 C7 -62.9(3) . . . . ?
C4 C5 C6 C11 -166.7(4) . . . . ?
C10 C5 C6 C11 4.2(6) . . . . ?
Mo1 C5 C6 C11 129.5(4) . . . . ?
C4 C5 C6 Mo1 63.8(2) . . . . ?
C10 C5 C6 Mo1 -125.3(4) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C11 C6 C7 C8 166.2(4) . . . . ?
Mo1 C6 C7 C8 -63.9(3) . . . . ?
C5 C6 C7 C12 -176.8(4) . . . . ?
C11 C6 C7 C12 -9.3(6) . . . . ?
Mo1 C6 C7 C12 120.5(4) . . . . ?
C5 C6 C7 Mo1 62.8(2) . . . . ?
C11 C6 C7 Mo1 -129.8(4) . . . . ?
C5 C4 C8 C7 -0.4(4) . . . . ?
C9 C4 C8 C7 -174.1(4) . . . . ?
Mo1 C4 C8 C7 65.0(3) . . . . ?
C5 C4 C8 C13 171.6(4) . . . . ?
C9 C4 C8 C13 -2.1(7) . . . . ?
Mo1 C4 C8 C13 -123.0(4) . . . . ?
C5 C4 C8 Mo1 -65.4(3) . . . . ?
C9 C4 C8 Mo1 120.9(4) . . . . ?
C6 C7 C8 C4 1.0(4) . . . . ?
C12 C7 C8 C4 176.6(4) . . . . ?
Mo1 C7 C8 C4 -64.3(3) . . . . ?
C6 C7 C8 C13 -171.0(4) . . . . ?
C12 C7 C8 C13 4.6(7) . . . . ?
Mo1 C7 C8 C13 123.7(4) . . . . ?
C6 C7 C8 Mo1 65.3(3) . . . . ?
C12 C7 C8 Mo1 -119.1(4) . . . . ?
Mo1 B1 B2 B2 -27.1(4) . . . 2_655 ?
Ru1 B1 B2 B2 44.4(6) . . . 2_655 ?
Mo1 B1 B2 B2 57.7(4) 2_655 . . 2_655 ?
Mo1 B1 B2 Mo1 -84.71(11) . . . 2_655 ?
Ru1 B1 B2 Mo1 -13.3(3) . . . 2_655 ?
Ru1 B1 B2 Mo1 71.4(3) . . . . ?
Mo1 B1 B2 Mo1 84.71(11) 2_655 . . . ?

_refine_diff_density_max         1.190
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.106

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_B4SRU
_audit_block_doi                 10.5517/cc1js54m
_database_code_depnum_ccdc_archive 'CCDC 1423400'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H34 B4 Mo2 O3 Ru S'
_chemical_formula_weight         726.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   11.6377(2)
_cell_length_b                   15.7590(3)
_cell_length_c                   15.3447(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.0160(10)
_cell_angle_gamma                90
_cell_volume                     2807.28(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9294
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.50

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.508
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24998
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         27.118
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6176
_reflns_number_gt                5132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0239P)²+2.9692P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6176
_refine_ls_number_parameters     333
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0674(4) 0.1377(3) 0.0133(2) 0.0642(11) Uani 1 1 d . . . . .
H1A H 0.0289 0.0846 0.0017 0.096 Uiso 1 1 calc R U . . .
H1B H 0.1428 0.1357 -0.0084 0.096 Uiso 1 1 calc R U . . .
H1C H 0.0237 0.1826 -0.0153 0.096 Uiso 1 1 calc R U . . .
C2 C 0.0781(3) 0.15360(19) 0.1103(2) 0.0393(7) Uani 1 1 d . . . . .
C3 C -0.0039(3) 0.1288(2) 0.1697(2) 0.0379(7) Uani 1 1 d . . . . .
C4 C 0.0301(3) 0.16369(19) 0.2526(2) 0.0388(7) Uani 1 1 d . . . . .
C5 C 0.1340(3) 0.20932(19) 0.2453(2) 0.0409(8) Uani 1 1 d . . . . .
C6 C 0.1624(3) 0.20463(19) 0.1569(2) 0.0397(7) Uani 1 1 d . . . . .
C7 C -0.1133(3) 0.0805(2) 0.1451(3) 0.0573(10) Uani 1 1 d . . . . .
H7A H -0.1535 0.0700 0.1966 0.086 Uiso 1 1 calc R U . . .
H7B H -0.0947 0.0274 0.1188 0.086 Uiso 1 1 calc R U . . .
H7C H -0.1613 0.1133 0.1044 0.086 Uiso 1 1 calc R U . . .
C8 C -0.0410(3) 0.1656(3) 0.3312(3) 0.0622(11) Uani 1 1 d . . . . .
H8A H -0.0888 0.2153 0.3287 0.093 Uiso 1 1 calc R U . . .
H8B H 0.0092 0.1669 0.3835 0.093 Uiso 1 1 calc R U . . .
H8C H -0.0886 0.1159 0.3313 0.093 Uiso 1 1 calc R U . . .
C9 C 0.1950(4) 0.2617(2) 0.3163(3) 0.0646(11) Uani 1 1 d . . . . .
H9A H 0.1543 0.3141 0.3225 0.097 Uiso 1 1 calc R U . . .
H9B H 0.2721 0.2735 0.3012 0.097 Uiso 1 1 calc R U . . .
H9C H 0.1976 0.2309 0.3704 0.097 Uiso 1 1 calc R U . . .
C10 C 0.2575(3) 0.2518(2) 0.1167(3) 0.0640(11) Uani 1 1 d . . . . .
H10A H 0.2867 0.2180 0.0711 0.096 Uiso 1 1 calc R U . . .
H10B H 0.3184 0.2632 0.1606 0.096 Uiso 1 1 calc R U . . .
H10C H 0.2282 0.3044 0.0927 0.096 Uiso 1 1 calc R U . . .
C11 C 0.4452(4) -0.2031(3) 0.1074(3) 0.0841(15) Uani 1 1 d . . . . .
H11A H 0.4383 -0.1626 0.0606 0.126 Uiso 1 1 calc R U . . .
H11B H 0.3749 -0.2347 0.1087 0.126 Uiso 1 1 calc R U . . .
H11C H 0.5077 -0.2411 0.0985 0.126 Uiso 1 1 calc R U . . .
C12 C 0.4684(3) -0.1571(2) 0.1928(2) 0.0462(9) Uani 1 1 d . . . . .
C13 C 0.4345(3) -0.18489(19) 0.2758(2) 0.0430(8) Uani 1 1 d . . . . .
C14 C 0.4800(3) -0.1265(2) 0.3391(2) 0.0396(7) Uani 1 1 d . . . . .
C15 C 0.5411(3) -0.0633(2) 0.2960(2) 0.0389(7) Uani 1 1 d . . . . .
C16 C 0.5347(3) -0.0817(2) 0.2057(2) 0.0406(7) Uani 1 1 d . . . . .
C17 C 0.3729(4) -0.2662(2) 0.2931(4) 0.0766(14) Uani 1 1 d . . . . .
H17A H 0.3293 -0.2594 0.3435 0.115 Uiso 1 1 calc R U . . .
H17B H 0.4282 -0.3109 0.3035 0.115 Uiso 1 1 calc R U . . .
H17C H 0.3218 -0.2803 0.2434 0.115 Uiso 1 1 calc R U . . .
C18 C 0.4770(4) -0.1333(3) 0.4368(2) 0.0669(12) Uani 1 1 d . . . . .
H18A H 0.4139 -0.1689 0.4506 0.100 Uiso 1 1 calc R U . . .
H18B H 0.4673 -0.0778 0.4611 0.100 Uiso 1 1 calc R U . . .
H18C H 0.5480 -0.1575 0.4609 0.100 Uiso 1 1 calc R U . . .
C19 C 0.6105(3) 0.0065(3) 0.3416(3) 0.0644(11) Uani 1 1 d . . . . .
H19A H 0.6791 -0.0171 0.3705 0.097 Uiso 1 1 calc R U . . .
H19B H 0.5654 0.0332 0.3839 0.097 Uiso 1 1 calc R U . . .
H19C H 0.6313 0.0477 0.2994 0.097 Uiso 1 1 calc R U . . .
C20 C 0.5995(3) -0.0368(3) 0.1382(3) 0.0687(12) Uani 1 1 d . . . . .
H20A H 0.5969 0.0233 0.1482 0.103 Uiso 1 1 calc R U . . .
H20B H 0.5648 -0.0494 0.0811 0.103 Uiso 1 1 calc R U . . .
H20C H 0.6781 -0.0555 0.1422 0.103 Uiso 1 1 calc R U . . .
C21 C 0.1326(3) 0.0128(3) 0.4373(3) 0.0593(10) Uani 1 1 d . . . . .
C22 C -0.0234(3) -0.0602(2) 0.3194(2) 0.0518(9) Uani 1 1 d . . . . .
C23 C 0.1638(3) -0.1571(3) 0.4023(3) 0.0642(11) Uani 1 1 d . . . . .
B1 B 0.2378(3) -0.0174(3) 0.1135(2) 0.0436(9) Uani 1 1 d D . . . .
B2 B 0.3460(3) 0.0483(2) 0.1527(3) 0.0407(9) Uani 1 1 d D . . . .
B3 B 0.3486(3) 0.0911(2) 0.2573(2) 0.0369(8) Uani 1 1 d D . . . .
B4 B 0.2973(3) 0.0331(3) 0.3429(2) 0.0387(8) Uani 1 1 d D . . . .
O1 O 0.1249(3) 0.0541(3) 0.4981(2) 0.1011(13) Uani 1 1 d . . . . .
O2 O -0.1205(2) -0.0649(2) 0.3063(2) 0.0753(9) Uani 1 1 d . . . . .
O3 O 0.1727(3) -0.2141(2) 0.4469(3) 0.1060(13) Uani 1 1 d . . . . .
S1 S 0.15734(7) -0.09168(5) 0.18451(6) 0.0419(2) Uani 1 1 d . . . . .
Mo1 Mo 0.17619(2) 0.06777(2) 0.21545(2) 0.02722(7) Uani 1 1 d . . . . .
Mo2 Mo 0.34691(2) -0.05353(2) 0.24372(2) 0.02773(7) Uani 1 1 d . . . . .
Ru1 Ru 0.14076(2) -0.05202(2) 0.33775(2) 0.03623(7) Uani 1 1 d . . . . .
H1 H 0.229(3) -0.037(2) 0.0424(13) 0.056(10) Uiso 1 1 d D . . . .
H2 H 0.402(2) 0.0802(18) 0.1063(17) 0.045(9) Uiso 1 1 d D . . . .
H3 H 0.411(2) 0.1456(15) 0.271(2) 0.046(9) Uiso 1 1 d D . . . .
H4 H 0.333(2) 0.0715(16) 0.3942(15) 0.033(8) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.506(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.419(4) . ?
C2 C6 1.422(4) . ?
C2 Mo1 2.341(3) . ?
C3 C4 1.417(4) . ?
C3 C7 1.508(4) . ?
C3 Mo1 2.367(3) . ?
C4 C5 1.418(4) . ?
C4 C8 1.510(5) . ?
C4 Mo1 2.374(3) . ?
C5 C6 1.421(5) . ?
C5 C9 1.503(5) . ?
C5 Mo1 2.336(3) . ?
C6 C10 1.501(5) . ?
C6 Mo1 2.338(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.505(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C16 1.423(5) . ?
C12 C13 1.428(5) . ?
C12 Mo2 2.330(3) . ?
C13 C14 1.414(5) . ?
C13 C17 1.501(5) . ?
C13 Mo2 2.344(3) . ?
C14 C15 1.414(4) . ?
C14 C18 1.506(5) . ?
C14 Mo2 2.354(3) . ?
C15 C16 1.413(5) . ?
C15 C19 1.506(5) . ?
C15 Mo2 2.350(3) . ?
C16 C20 1.501(5) . ?
C16 Mo2 2.344(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.146(4) . ?
C21 Ru1 1.846(4) . ?
C22 O2 1.136(4) . ?
C22 Ru1 1.916(4) . ?
C23 O3 1.131(5) . ?
C23 Ru1 1.938(4) . ?
B1 B2 1.707(6) . ?
B1 S1 1.891(4) . ?
B1 Mo1 2.218(4) . ?
B1 Mo2 2.361(4) . ?
B1 H1 1.131(18) . ?
B2 B3 1.740(5) . ?
B2 Mo2 2.127(4) . ?
B2 Mo1 2.280(4) . ?
B2 H2 1.115(17) . ?
B3 B4 1.741(5) . ?
B3 Mo1 2.096(4) . ?
B3 Mo2 2.289(4) . ?
B3 H3 1.136(17) . ?
B4 Mo2 2.154(4) . ?
B4 Ru1 2.260(4) . ?
B4 Mo1 2.393(4) . ?
B4 H4 1.054(17) . ?
S1 Mo2 2.4028(8) . ?
S1 Ru1 2.4537(9) . ?
S1 Mo1 2.5638(8) . ?
Mo1 Ru1 2.7137(4) . ?
Mo1 Mo2 2.7693(3) . ?
Mo2 Ru1 2.8849(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C6 107.7(3) . . ?
C3 C2 C1 125.2(3) . . ?
C6 C2 C1 126.7(3) . . ?
C3 C2 Mo1 73.48(17) . . ?
C6 C2 Mo1 72.19(17) . . ?
C1 C2 Mo1 126.0(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 C7 126.7(3) . . ?
C2 C3 C7 124.9(3) . . ?
C4 C3 Mo1 72.88(17) . . ?
C2 C3 Mo1 71.44(17) . . ?
C7 C3 Mo1 125.7(2) . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 C8 126.2(3) . . ?
C5 C4 C8 124.8(3) . . ?
C3 C4 Mo1 72.36(17) . . ?
C5 C4 Mo1 71.04(17) . . ?
C8 C4 Mo1 130.3(2) . . ?
C4 C5 C6 107.7(3) . . ?
C4 C5 C9 125.7(3) . . ?
C6 C5 C9 126.2(3) . . ?
C4 C5 Mo1 73.93(17) . . ?
C6 C5 Mo1 72.35(17) . . ?
C9 C5 Mo1 124.8(2) . . ?
C5 C6 C2 108.1(3) . . ?
C5 C6 C10 126.4(3) . . ?
C2 C6 C10 125.2(3) . . ?
C5 C6 Mo1 72.25(17) . . ?
C2 C6 Mo1 72.43(17) . . ?
C10 C6 Mo1 125.6(2) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C13 108.2(3) . . ?
C16 C12 C11 125.8(4) . . ?
C13 C12 C11 125.8(4) . . ?
C16 C12 Mo2 72.80(17) . . ?
C13 C12 Mo2 72.76(17) . . ?
C11 C12 Mo2 123.6(2) . . ?
C14 C13 C12 107.4(3) . . ?
C14 C13 C17 126.5(4) . . ?
C12 C13 C17 125.8(4) . . ?
C14 C13 Mo2 72.88(17) . . ?
C12 C13 Mo2 71.66(18) . . ?
C17 C13 Mo2 125.8(2) . . ?
C13 C14 C15 108.3(3) . . ?
C13 C14 C18 127.1(3) . . ?
C15 C14 C18 124.2(3) . . ?
C13 C14 Mo2 72.09(18) . . ?
C15 C14 Mo2 72.34(17) . . ?
C18 C14 Mo2 126.4(2) . . ?
C16 C15 C14 108.6(3) . . ?
C16 C15 C19 126.5(3) . . ?
C14 C15 C19 124.6(3) . . ?
C16 C15 Mo2 72.22(17) . . ?
C14 C15 Mo2 72.67(17) . . ?
C19 C15 Mo2 125.6(2) . . ?
C15 C16 C12 107.4(3) . . ?
C15 C16 C20 125.8(3) . . ?
C12 C16 C20 126.3(3) . . ?
C15 C16 Mo2 72.73(17) . . ?
C12 C16 Mo2 71.74(17) . . ?
C20 C16 Mo2 127.2(2) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Ru1 178.1(4) . . ?
O2 C22 Ru1 178.3(3) . . ?
O3 C23 Ru1 172.9(4) . . ?
B2 B1 S1 123.8(2) . . ?
B2 B1 Mo1 69.63(18) . . ?
S1 B1 Mo1 76.76(14) . . ?
B2 B1 Mo2 60.54(17) . . ?
S1 B1 Mo2 67.79(12) . . ?
Mo1 B1 Mo2 74.36(11) . . ?
B2 B1 H1 121.3(18) . . ?
S1 B1 H1 111.9(17) . . ?
Mo1 B1 H1 146.3(17) . . ?
Mo2 B1 H1 139.4(17) . . ?
B1 B2 B3 121.6(3) . . ?
B1 B2 Mo2 75.13(19) . . ?
B3 B2 Mo2 71.80(18) . . ?
B1 B2 Mo1 65.79(18) . . ?
B3 B2 Mo1 61.13(16) . . ?
Mo2 B2 Mo1 77.79(12) . . ?
B1 B2 H2 119.8(17) . . ?
B3 B2 H2 116.1(16) . . ?
Mo2 B2 H2 141.6(16) . . ?
Mo1 B2 H2 140.2(16) . . ?
B2 B3 B4 120.5(3) . . ?
B2 B3 Mo1 72.23(18) . . ?
B4 B3 Mo1 76.56(18) . . ?
B2 B3 Mo2 61.96(17) . . ?
B4 B3 Mo2 62.89(17) . . ?
Mo1 B3 Mo2 78.18(12) . . ?
B2 B3 H3 115.4(16) . . ?
B4 B3 H3 120.7(16) . . ?
Mo1 B3 H3 141.0(16) . . ?
Mo2 B3 H3 140.4(16) . . ?
B3 B4 Mo2 71.11(18) . . ?
B3 B4 Ru1 127.1(2) . . ?
Mo2 B4 Ru1 81.61(14) . . ?
B3 B4 Mo1 58.42(16) . . ?
Mo2 B4 Mo1 74.84(12) . . ?
Ru1 B4 Mo1 71.29(11) . . ?
B3 B4 H4 97.2(16) . . ?
Mo2 B4 H4 141.4(16) . . ?
Ru1 B4 H4 129.9(16) . . ?
Mo1 B4 H4 131.1(16) . . ?
B1 S1 Mo2 65.45(12) . . ?
B1 S1 Ru1 118.01(12) . . ?
Mo2 S1 Ru1 72.88(2) . . ?
B1 S1 Mo1 57.35(12) . . ?
Mo2 S1 Mo1 67.69(2) . . ?
Ru1 S1 Mo1 65.44(2) . . ?
B3 Mo1 B1 88.43(14) . . ?
B3 Mo1 B2 46.64(14) . . ?
B1 Mo1 B2 44.58(14) . . ?
B3 Mo1 C5 88.97(13) . . ?
B1 Mo1 C5 143.04(14) . . ?
B2 Mo1 C5 114.34(13) . . ?
B3 Mo1 C6 89.68(13) . . ?
B1 Mo1 C6 107.71(14) . . ?
B2 Mo1 C6 90.02(12) . . ?
C5 Mo1 C6 35.40(11) . . ?
B3 Mo1 C2 121.34(13) . . ?
B1 Mo1 C2 91.70(13) . . ?
B2 Mo1 C2 100.50(13) . . ?
C5 Mo1 C2 58.98(11) . . ?
C6 Mo1 C2 35.39(11) . . ?
B3 Mo1 C3 145.90(13) . . ?
B1 Mo1 C3 111.08(13) . . ?
B2 Mo1 C3 134.83(13) . . ?
C5 Mo1 C3 58.44(11) . . ?
C6 Mo1 C3 58.35(11) . . ?
C2 Mo1 C3 35.08(11) . . ?
B3 Mo1 C4 120.07(13) . . ?
B1 Mo1 C4 145.77(13) . . ?
B2 Mo1 C4 147.57(12) . . ?
C5 Mo1 C4 35.03(11) . . ?
C6 Mo1 C4 58.24(11) . . ?
C2 Mo1 C4 58.30(11) . . ?
C3 Mo1 C4 34.77(11) . . ?
B3 Mo1 B4 45.02(14) . . ?
B1 Mo1 B4 103.73(13) . . ?
B2 Mo1 B4 80.57(13) . . ?
C5 Mo1 B4 100.21(12) . . ?
C6 Mo1 B4 123.07(13) . . ?
C2 Mo1 B4 157.89(13) . . ?
C3 Mo1 B4 142.56(12) . . ?
C4 Mo1 B4 109.88(12) . . ?
B3 Mo1 S1 107.25(10) . . ?
B1 Mo1 S1 45.88(11) . . ?
B2 Mo1 S1 81.66(10) . . ?
C5 Mo1 S1 162.88(8) . . ?
C6 Mo1 S1 146.14(9) . . ?
C2 Mo1 S1 114.04(8) . . ?
C3 Mo1 S1 106.31(8) . . ?
C4 Mo1 S1 127.96(8) . . ?
B4 Mo1 S1 88.02(10) . . ?
B3 Mo1 Ru1 95.67(10) . . ?
B1 Mo1 Ru1 97.99(11) . . ?
B2 Mo1 Ru1 112.13(9) . . ?
C5 Mo1 Ru1 118.96(9) . . ?
C6 Mo1 Ru1 153.89(8) . . ?
C2 Mo1 Ru1 142.03(8) . . ?
C3 Mo1 Ru1 108.29(8) . . ?
C4 Mo1 Ru1 97.52(8) . . ?
B4 Mo1 Ru1 52.06(9) . . ?
S1 Mo1 Ru1 55.32(2) . . ?
B3 Mo1 Mo2 54.01(10) . . ?
B1 Mo1 Mo2 55.18(10) . . ?
B2 Mo1 Mo2 48.65(9) . . ?
C5 Mo1 Mo2 141.87(8) . . ?
C6 Mo1 Mo2 136.58(8) . . ?
C2 Mo1 Mo2 144.77(8) . . ?
C3 Mo1 Mo2 159.63(8) . . ?
C4 Mo1 Mo2 156.92(8) . . ?
B4 Mo1 Mo2 48.64(9) . . ?
S1 Mo1 Mo2 53.39(2) . . ?
Ru1 Mo1 Mo2 63.483(9) . . ?
B2 Mo2 B4 89.84(15) . . ?
B2 Mo2 B3 46.24(14) . . ?
B4 Mo2 B3 46.00(14) . . ?
B2 Mo2 C12 106.46(14) . . ?
B4 Mo2 C12 151.65(13) . . ?
B3 Mo2 C12 136.61(13) . . ?
B2 Mo2 C16 86.62(13) . . ?
B4 Mo2 C16 126.64(13) . . ?
B3 Mo2 C16 102.07(12) . . ?
C12 Mo2 C16 35.46(12) . . ?
B2 Mo2 C13 141.81(13) . . ?
B4 Mo2 C13 123.05(13) . . ?
B3 Mo2 C13 149.25(12) . . ?
C12 Mo2 C13 35.57(12) . . ?
C16 Mo2 C13 59.05(11) . . ?
B2 Mo2 C15 103.53(13) . . ?
B4 Mo2 C15 95.66(12) . . ?
B3 Mo2 C15 91.83(12) . . ?
C12 Mo2 C15 58.48(11) . . ?
C16 Mo2 C15 35.05(11) . . ?
C13 Mo2 C15 58.48(11) . . ?
B2 Mo2 C14 138.52(13) . . ?
B4 Mo2 C14 93.86(12) . . ?
B3 Mo2 C14 115.37(12) . . ?
C12 Mo2 C14 58.54(11) . . ?
C16 Mo2 C14 58.52(11) . . ?
C13 Mo2 C14 35.02(12) . . ?
C15 Mo2 C14 34.99(11) . . ?
B2 Mo2 B1 44.32(15) . . ?
B4 Mo2 B1 106.89(14) . . ?
B3 Mo2 B1 80.65(14) . . ?
C12 Mo2 B1 100.86(13) . . ?
C16 Mo2 B1 106.92(13) . . ?
C13 Mo2 B1 126.21(13) . . ?
C15 Mo2 B1 138.81(13) . . ?
C14 Mo2 B1 159.25(12) . . ?
B2 Mo2 S1 88.75(11) . . ?
B4 Mo2 S1 98.14(10) . . ?
B3 Mo2 S1 106.59(9) . . ?
C12 Mo2 S1 105.10(9) . . ?
C16 Mo2 S1 134.91(9) . . ?
C13 Mo2 S1 103.44(8) . . ?
C15 Mo2 S1 161.53(8) . . ?
C14 Mo2 S1 131.26(9) . . ?
B1 Mo2 S1 46.76(11) . . ?
B2 Mo2 Mo1 53.57(10) . . ?
B4 Mo2 Mo1 56.52(10) . . ?
B3 Mo2 Mo1 47.81(9) . . ?
C12 Mo2 Mo1 151.24(8) . . ?
C16 Mo2 Mo1 139.74(8) . . ?
C13 Mo2 Mo1 159.87(8) . . ?
C15 Mo2 Mo1 139.54(8) . . ?
C14 Mo2 Mo1 150.21(8) . . ?
B1 Mo2 Mo1 50.46(10) . . ?
S1 Mo2 Mo1 58.92(2) . . ?
B2 Mo2 Ru1 110.88(10) . . ?
B4 Mo2 Ru1 50.79(10) . . ?
B3 Mo2 Ru1 87.05(9) . . ?
C12 Mo2 Ru1 135.95(10) . . ?
C16 Mo2 Ru1 161.56(8) . . ?
C13 Mo2 Ru1 105.47(8) . . ?
C15 Mo2 Ru1 130.04(8) . . ?
C14 Mo2 Ru1 103.13(8) . . ?
B1 Mo2 Ru1 90.24(10) . . ?
S1 Mo2 Ru1 54.37(2) . . ?
Mo1 Mo2 Ru1 57.320(8) . . ?
C21 Ru1 C22 92.91(16) . . ?
C21 Ru1 C23 93.60(19) . . ?
C22 Ru1 C23 96.80(17) . . ?
C21 Ru1 B4 74.37(15) . . ?
C22 Ru1 B4 147.00(15) . . ?
C23 Ru1 B4 113.99(16) . . ?
C21 Ru1 S1 161.14(13) . . ?
C22 Ru1 S1 89.20(11) . . ?
C23 Ru1 S1 104.77(14) . . ?
B4 Ru1 S1 93.88(10) . . ?
C21 Ru1 Mo1 101.93(13) . . ?
C22 Ru1 Mo1 98.24(11) . . ?
C23 Ru1 Mo1 157.72(12) . . ?
B4 Ru1 Mo1 56.65(9) . . ?
S1 Ru1 Mo1 59.24(2) . . ?
C21 Ru1 Mo2 120.76(11) . . ?
C22 Ru1 Mo2 141.38(11) . . ?
C23 Ru1 Mo2 99.12(12) . . ?
B4 Ru1 Mo2 47.60(9) . . ?
S1 Ru1 Mo2 52.75(2) . . ?
Mo1 Ru1 Mo2 59.197(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 -173.2(3) . . . . ?
Mo1 C2 C3 C4 64.1(2) . . . . ?
C6 C2 C3 C7 174.4(3) . . . . ?
C1 C2 C3 C7 1.7(5) . . . . ?
Mo1 C2 C3 C7 -121.1(3) . . . . ?
C6 C2 C3 Mo1 -64.6(2) . . . . ?
C1 C2 C3 Mo1 122.7(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C7 C3 C4 C5 -175.5(3) . . . . ?
Mo1 C3 C4 C5 62.4(2) . . . . ?
C2 C3 C4 C8 169.4(3) . . . . ?
C7 C3 C4 C8 -5.3(5) . . . . ?
Mo1 C3 C4 C8 -127.4(3) . . . . ?
C2 C3 C4 Mo1 -63.1(2) . . . . ?
C7 C3 C4 Mo1 122.1(3) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C8 C4 C5 C6 -168.6(3) . . . . ?
Mo1 C4 C5 C6 64.9(2) . . . . ?
C3 C4 C5 C9 175.1(3) . . . . ?
C8 C4 C5 C9 4.8(5) . . . . ?
Mo1 C4 C5 C9 -121.6(3) . . . . ?
C3 C4 C5 Mo1 -63.2(2) . . . . ?
C8 C4 C5 Mo1 126.4(3) . . . . ?
C4 C5 C6 C2 -2.0(3) . . . . ?
C9 C5 C6 C2 -175.4(3) . . . . ?
Mo1 C5 C6 C2 64.0(2) . . . . ?
C4 C5 C6 C10 172.4(3) . . . . ?
C9 C5 C6 C10 -0.9(5) . . . . ?
Mo1 C5 C6 C10 -121.6(3) . . . . ?
C4 C5 C6 Mo1 -66.0(2) . . . . ?
C9 C5 C6 Mo1 120.6(3) . . . . ?
C3 C2 C6 C5 1.5(3) . . . . ?
C1 C2 C6 C5 174.1(3) . . . . ?
Mo1 C2 C6 C5 -63.9(2) . . . . ?
C3 C2 C6 C10 -173.0(3) . . . . ?
C1 C2 C6 C10 -0.4(5) . . . . ?
Mo1 C2 C6 C10 121.6(3) . . . . ?
C3 C2 C6 Mo1 65.4(2) . . . . ?
C1 C2 C6 Mo1 -122.0(3) . . . . ?
C16 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C14 176.0(3) . . . . ?
Mo2 C12 C13 C14 -64.6(2) . . . . ?
C16 C12 C13 C17 -173.9(3) . . . . ?
C11 C12 C13 C17 2.1(5) . . . . ?
Mo2 C12 C13 C17 121.4(3) . . . . ?
C16 C12 C13 Mo2 64.6(2) . . . . ?
C11 C12 C13 Mo2 -119.4(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C17 C13 C14 C15 174.0(3) . . . . ?
Mo2 C13 C14 C15 -63.7(2) . . . . ?
C12 C13 C14 C18 -173.7(3) . . . . ?
C17 C13 C14 C18 0.2(5) . . . . ?
Mo2 C13 C14 C18 122.5(3) . . . . ?
C12 C13 C14 Mo2 63.8(2) . . . . ?
C17 C13 C14 Mo2 -122.3(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C18 C14 C15 C16 173.8(3) . . . . ?
Mo2 C14 C15 C16 -63.7(2) . . . . ?
C13 C14 C15 C19 -174.7(3) . . . . ?
C18 C14 C15 C19 -0.7(5) . . . . ?
Mo2 C14 C15 C19 121.7(3) . . . . ?
C13 C14 C15 Mo2 63.5(2) . . . . ?
C18 C14 C15 Mo2 -122.5(3) . . . . ?
C14 C15 C16 C12 0.2(3) . . . . ?
C19 C15 C16 C12 174.6(3) . . . . ?
Mo2 C15 C16 C12 -63.8(2) . . . . ?
C14 C15 C16 C20 -172.2(3) . . . . ?
C19 C15 C16 C20 2.2(5) . . . . ?
Mo2 C15 C16 C20 123.8(3) . . . . ?
C14 C15 C16 Mo2 64.0(2) . . . . ?
C19 C15 C16 Mo2 -121.6(3) . . . . ?
C13 C12 C16 C15 -0.1(3) . . . . ?
C11 C12 C16 C15 -176.2(3) . . . . ?
Mo2 C12 C16 C15 64.5(2) . . . . ?
C13 C12 C16 C20 172.2(3) . . . . ?
C11 C12 C16 C20 -3.8(5) . . . . ?
Mo2 C12 C16 C20 -123.2(3) . . . . ?
C13 C12 C16 Mo2 -64.6(2) . . . . ?
C11 C12 C16 Mo2 119.4(3) . . . . ?
S1 B1 B2 B3 -31.2(4) . . . . ?
Mo1 B1 B2 B3 26.0(3) . . . . ?
Mo2 B1 B2 B3 -57.1(3) . . . . ?
S1 B1 B2 Mo2 25.9(3) . . . . ?
Mo1 B1 B2 Mo2 83.07(10) . . . . ?
S1 B1 B2 Mo1 -57.2(2) . . . . ?
Mo2 B1 B2 Mo1 -83.07(10) . . . . ?
B1 B2 B3 B4 34.7(4) . . . . ?
Mo2 B2 B3 B4 -24.0(3) . . . . ?
Mo1 B2 B3 B4 61.8(2) . . . . ?
B1 B2 B3 Mo1 -27.1(3) . . . . ?
Mo2 B2 B3 Mo1 -85.82(11) . . . . ?
B1 B2 B3 Mo2 58.7(3) . . . . ?
Mo1 B2 B3 Mo2 85.82(11) . . . . ?
B2 B3 B4 Mo2 23.8(3) . . . . ?
Mo1 B3 B4 Mo2 83.44(11) . . . . ?
B2 B3 B4 Ru1 -39.3(4) . . . . ?
Mo1 B3 B4 Ru1 20.4(2) . . . . ?
Mo2 B3 B4 Ru1 -63.1(2) . . . . ?
B2 B3 B4 Mo1 -59.7(2) . . . . ?
Mo2 B3 B4 Mo1 -83.44(11) . . . . ?
B2 B1 S1 Mo2 -24.2(2) . . . . ?
Mo1 B1 S1 Mo2 -78.28(8) . . . . ?
B2 B1 S1 Ru1 28.2(3) . . . . ?
Mo1 B1 S1 Ru1 -25.84(14) . . . . ?
Mo2 B1 S1 Ru1 52.44(11) . . . . ?
B2 B1 S1 Mo1 54.0(3) . . . . ?
Mo2 B1 S1 Mo1 78.28(8) . . . . ?

_refine_diff_density_max         2.005
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.079

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_mose1
_audit_block_doi                 10.5517/cc1js55n
_database_code_depnum_ccdc_archive 'CCDC 1423401'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H34 B4 Mo2 O3 Ru Se'
_chemical_formula_weight         773.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   11.6583(3)
_cell_length_b                   15.8237(3)
_cell_length_c                   15.3209(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8254(10)
_cell_angle_gamma                90
_cell_volume                     2820.06(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9104
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.02

_exptl_crystal_description       REctangular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.718
_shelx_estimated_absorpt_T_min   0.550
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21670
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.852
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4951
_reflns_number_gt                4334
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+16.3616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4951
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3002(6) 0.0290(5) 0.3448(4) 0.0395(17) Uani 1 1 d . . . . .
H1 H 0.3314 0.0406 0.4131 0.047 Uiso 1 1 calc R U . . .
B2 B 0.3491(6) 0.0891(5) 0.2610(5) 0.0367(16) Uani 1 1 d . . . . .
H2 H 0.3971 0.1470 0.2791 0.044 Uiso 1 1 calc R U . . .
B3 B 0.3511(6) 0.0495(5) 0.1562(4) 0.0355(16) Uani 1 1 d . . . . .
H3 H 0.4131 0.0740 0.1114 0.043 Uiso 1 1 calc R U . . .
B4 B 0.2432(7) -0.0123(5) 0.1112(5) 0.0419(17) Uani 1 1 d . . . . .
H4 H 0.2276 -0.0172 0.0398 0.050 Uiso 1 1 calc R U . . .
C1 C 0.4377(5) -0.1850(4) 0.2746(5) 0.0411(15) Uani 1 1 d . . . . .
C2 C 0.4708(6) -0.1570(4) 0.1914(4) 0.0450(16) Uani 1 1 d . . . . .
C3 C 0.5368(5) -0.0820(4) 0.2052(4) 0.0401(15) Uani 1 1 d . . . . .
C4 C 0.5426(5) -0.0638(4) 0.2953(4) 0.0392(15) Uani 1 1 d . . . . .
C5 C 0.4832(5) -0.1267(4) 0.3377(4) 0.0363(14) Uani 1 1 d . . . . .
C6 C 0.4794(7) -0.1341(6) 0.4355(4) 0.062(2) Uani 1 1 d . . . . .
H6A H 0.5523 -0.1538 0.4602 0.092 Uiso 1 1 calc R U . . .
H6B H 0.4204 -0.1733 0.4490 0.092 Uiso 1 1 calc R U . . .
H6C H 0.4630 -0.0797 0.4596 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3782(7) -0.2661(4) 0.2934(7) 0.073(3) Uani 1 1 d . . . . .
H7A H 0.3343 -0.2590 0.3437 0.110 Uiso 1 1 calc R U . . .
H7B H 0.4343 -0.3098 0.3047 0.110 Uiso 1 1 calc R U . . .
H7C H 0.3278 -0.2816 0.2439 0.110 Uiso 1 1 calc R U . . .
C8 C 0.4482(8) -0.2026(6) 0.1062(6) 0.081(3) Uani 1 1 d . . . . .
H8A H 0.5144 -0.2356 0.0940 0.122 Uiso 1 1 calc R U . . .
H8B H 0.4327 -0.1622 0.0601 0.122 Uiso 1 1 calc R U . . .
H8C H 0.3830 -0.2392 0.1099 0.122 Uiso 1 1 calc R U . . .
C9 C 0.6031(7) -0.0368(6) 0.1378(5) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.6016 0.0230 0.1486 0.100 Uiso 1 1 calc R U . . .
H9B H 0.5685 -0.0483 0.0804 0.100 Uiso 1 1 calc R U . . .
H9C H 0.6813 -0.0562 0.1416 0.100 Uiso 1 1 calc R U . . .
C10 C 0.6118(6) 0.0067(5) 0.3405(5) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.6385 0.0446 0.2974 0.092 Uiso 1 1 calc R U . . .
H10B H 0.6765 -0.0170 0.3740 0.092 Uiso 1 1 calc R U . . .
H10C H 0.5643 0.0369 0.3786 0.092 Uiso 1 1 calc R U . . .
C11 C -0.0018(5) 0.1263(4) 0.1718(4) 0.0375(14) Uani 1 1 d . . . . .
C12 C 0.0810(5) 0.1527(4) 0.1135(4) 0.0376(14) Uani 1 1 d . . . . .
C13 C 0.1641(5) 0.2030(4) 0.1607(4) 0.0393(15) Uani 1 1 d . . . . .
C14 C 0.1346(6) 0.2060(4) 0.2493(4) 0.0395(15) Uani 1 1 d . . . . .
C15 C 0.0306(5) 0.1598(4) 0.2553(4) 0.0376(14) Uani 1 1 d . . . . .
C16 C -0.0411(7) 0.1595(5) 0.3339(5) 0.064(2) Uani 1 1 d . . . . .
H16A H -0.0872 0.2098 0.3336 0.095 Uiso 1 1 calc R U . . .
H16B H 0.0086 0.1579 0.3864 0.095 Uiso 1 1 calc R U . . .
H16C H -0.0902 0.1108 0.3316 0.095 Uiso 1 1 calc R U . . .
C17 C -0.1113(6) 0.0784(5) 0.1458(6) 0.061(2) Uani 1 1 d . . . . .
H17A H -0.1405 0.0531 0.1968 0.092 Uiso 1 1 calc R U . . .
H17B H -0.0952 0.0351 0.1045 0.092 Uiso 1 1 calc R U . . .
H17C H -0.1675 0.1167 0.1197 0.092 Uiso 1 1 calc R U . . .
C18 C 0.0713(7) 0.1391(5) 0.0164(5) 0.065(2) Uani 1 1 d . . . . .
H18A H 0.0328 0.0865 0.0034 0.097 Uiso 1 1 calc R U . . .
H18B H 0.1467 0.1376 -0.0051 0.097 Uiso 1 1 calc R U . . .
H18C H 0.0281 0.1846 -0.0112 0.097 Uiso 1 1 calc R U . . .
C19 C 0.2585(7) 0.2506(5) 0.1215(6) 0.063(2) Uani 1 1 d . . . . .
H19A H 0.2282 0.3018 0.0954 0.094 Uiso 1 1 calc R U . . .
H19B H 0.2909 0.2164 0.0776 0.094 Uiso 1 1 calc R U . . .
H19C H 0.3171 0.2642 0.1663 0.094 Uiso 1 1 calc R U . . .
C20 C 0.1939(7) 0.2575(5) 0.3212(5) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.1515 0.3087 0.3290 0.096 Uiso 1 1 calc R U . . .
H20B H 0.2703 0.2713 0.3059 0.096 Uiso 1 1 calc R U . . .
H20C H 0.1979 0.2256 0.3746 0.096 Uiso 1 1 calc R U . . .
C21 C 0.1648(7) -0.1594(5) 0.4028(6) 0.064(2) Uani 1 1 d . . . . .
C22 C -0.0226(6) -0.0636(4) 0.3205(5) 0.0465(17) Uani 1 1 d . . . . .
C23 C 0.1350(7) 0.0108(6) 0.4374(5) 0.060(2) Uani 1 1 d . . . . .
Mo1 Mo 0.34945(4) -0.05481(3) 0.24287(3) 0.02612(13) Uani 1 1 d . . . . .
Mo2 Mo 0.17798(4) 0.06583(3) 0.21711(3) 0.02547(13) Uani 1 1 d . . . . .
O1 O 0.1753(7) -0.2167(5) 0.4470(5) 0.107(3) Uani 1 1 d . . . . .
O2 O -0.1190(5) -0.0687(4) 0.3062(4) 0.0738(17) Uani 1 1 d . . . . .
O3 O 0.1259(6) 0.0517(5) 0.4988(4) 0.100(2) Uani 1 1 d . . . . .
Ru1 Ru 0.14109(4) -0.05532(3) 0.33826(3) 0.03478(14) Uani 1 1 d . . . . .
Se1 Se 0.15517(6) -0.10018(4) 0.17963(4) 0.04009(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B2 1.725(10) . ?
B1 Mo1 2.155(7) . ?
B1 Ru1 2.282(8) . ?
B1 Mo2 2.413(7) . ?
B1 H1 1.1000 . ?
B2 B3 1.724(10) . ?
B2 Mo2 2.095(7) . ?
B2 Mo1 2.293(7) . ?
B2 H2 1.1000 . ?
B3 B4 1.703(10) . ?
B3 Mo1 2.119(7) . ?
B3 Mo2 2.294(7) . ?
B3 H3 1.1000 . ?
B4 Se1 2.056(8) . ?
B4 Mo2 2.215(8) . ?
B4 Mo1 2.392(7) . ?
B4 H4 1.1000 . ?
C1 C5 1.414(9) . ?
C1 C2 1.426(9) . ?
C1 C7 1.497(9) . ?
C1 Mo1 2.339(6) . ?
C2 C3 1.421(9) . ?
C2 C8 1.499(10) . ?
C2 Mo1 2.321(6) . ?
C3 C4 1.407(9) . ?
C3 C9 1.511(9) . ?
C3 Mo1 2.336(6) . ?
C4 C5 1.398(9) . ?
C4 C10 1.516(9) . ?
C4 Mo1 2.344(6) . ?
C5 C6 1.505(8) . ?
C5 Mo1 2.353(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.412(9) . ?
C11 C12 1.421(9) . ?
C11 C17 1.515(9) . ?
C11 Mo2 2.366(6) . ?
C12 C13 1.415(9) . ?
C12 C18 1.499(9) . ?
C12 Mo2 2.334(6) . ?
C13 C14 1.422(9) . ?
C13 C19 1.493(9) . ?
C13 Mo2 2.337(6) . ?
C14 C15 1.425(9) . ?
C14 C20 1.501(9) . ?
C14 Mo2 2.335(6) . ?
C15 C16 1.511(9) . ?
C15 Mo2 2.375(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.133(9) . ?
C21 Ru1 1.931(8) . ?
C22 O2 1.133(8) . ?
C22 Ru1 1.915(7) . ?
C23 O3 1.151(9) . ?
C23 Ru1 1.850(8) . ?
Mo1 Se1 2.5083(8) . ?
Mo1 Mo2 2.7733(7) . ?
Mo1 Ru1 2.9173(7) . ?
Mo2 Se1 2.6982(8) . ?
Mo2 Ru1 2.7226(7) . ?
Ru1 Se1 2.5478(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 B1 Mo1 71.5(3) . . ?
B2 B1 Ru1 126.7(4) . . ?
Mo1 B1 Ru1 82.2(3) . . ?
B2 B1 Mo2 58.0(3) . . ?
Mo1 B1 Mo2 74.5(2) . . ?
Ru1 B1 Mo2 70.8(2) . . ?
B2 B1 H1 120.8 . . ?
Mo1 B1 H1 134.8 . . ?
Ru1 B1 H1 110.8 . . ?
Mo2 B1 H1 150.5 . . ?
B3 B2 B1 121.2(6) . . ?
B3 B2 Mo2 73.1(3) . . ?
B1 B2 Mo2 77.7(4) . . ?
B3 B2 Mo1 61.8(3) . . ?
B1 B2 Mo1 63.0(3) . . ?
Mo2 B2 Mo1 78.2(2) . . ?
B3 B2 H2 119.9 . . ?
B1 B2 H2 117.4 . . ?
Mo2 B2 H2 133.2 . . ?
Mo1 B2 H2 148.6 . . ?
B4 B3 B2 122.0(5) . . ?
B4 B3 Mo1 76.6(4) . . ?
B2 B3 Mo1 72.5(3) . . ?
B4 B3 Mo2 65.4(3) . . ?
B2 B3 Mo2 60.9(3) . . ?
Mo1 B3 Mo2 77.8(2) . . ?
B4 B3 H3 116.6 . . ?
B2 B3 H3 120.2 . . ?
Mo1 B3 H3 134.3 . . ?
Mo2 B3 H3 147.9 . . ?
B3 B4 Se1 124.2(5) . . ?
B3 B4 Mo2 70.3(3) . . ?
Se1 B4 Mo2 78.3(3) . . ?
B3 B4 Mo1 59.5(3) . . ?
Se1 B4 Mo1 68.2(2) . . ?
Mo2 B4 Mo1 73.9(2) . . ?
B3 B4 H4 120.8 . . ?
Se1 B4 H4 113.9 . . ?
Mo2 B4 H4 136.6 . . ?
Mo1 B4 H4 149.4 . . ?
C5 C1 C2 107.3(6) . . ?
C5 C1 C7 125.8(7) . . ?
C2 C1 C7 126.5(7) . . ?
C5 C1 Mo1 73.0(3) . . ?
C2 C1 Mo1 71.5(3) . . ?
C7 C1 Mo1 126.3(5) . . ?
C3 C2 C1 107.6(6) . . ?
C3 C2 C8 126.4(7) . . ?
C1 C2 C8 125.8(7) . . ?
C3 C2 Mo1 72.8(3) . . ?
C1 C2 Mo1 72.9(3) . . ?
C8 C2 Mo1 123.7(5) . . ?
C4 C3 C2 107.9(6) . . ?
C4 C3 C9 125.4(7) . . ?
C2 C3 C9 126.2(7) . . ?
C4 C3 Mo1 72.8(3) . . ?
C2 C3 Mo1 71.7(3) . . ?
C9 C3 Mo1 127.7(5) . . ?
C5 C4 C3 108.5(6) . . ?
C5 C4 C10 125.2(6) . . ?
C3 C4 C10 126.0(6) . . ?
C5 C4 Mo1 73.0(3) . . ?
C3 C4 Mo1 72.2(3) . . ?
C10 C4 Mo1 125.6(4) . . ?
C4 C5 C1 108.7(5) . . ?
C4 C5 C6 124.5(6) . . ?
C1 C5 C6 126.6(7) . . ?
C4 C5 Mo1 72.3(3) . . ?
C1 C5 Mo1 71.9(3) . . ?
C6 C5 Mo1 126.1(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.9(5) . . ?
C15 C11 C17 126.6(6) . . ?
C12 C11 C17 125.2(6) . . ?
C15 C11 Mo2 73.0(3) . . ?
C12 C11 Mo2 71.2(3) . . ?
C17 C11 Mo2 126.1(5) . . ?
C13 C12 C11 108.3(5) . . ?
C13 C12 C18 126.3(6) . . ?
C11 C12 C18 124.9(6) . . ?
C13 C12 Mo2 72.5(3) . . ?
C11 C12 Mo2 73.6(3) . . ?
C18 C12 Mo2 126.3(5) . . ?
C12 C13 C14 107.9(6) . . ?
C12 C13 C19 125.1(6) . . ?
C14 C13 C19 126.7(6) . . ?
C12 C13 Mo2 72.3(3) . . ?
C14 C13 Mo2 72.2(3) . . ?
C19 C13 Mo2 125.6(5) . . ?
C13 C14 C15 107.8(6) . . ?
C13 C14 C20 126.2(6) . . ?
C15 C14 C20 125.7(6) . . ?
C13 C14 Mo2 72.4(3) . . ?
C15 C14 Mo2 73.9(3) . . ?
C20 C14 Mo2 125.1(5) . . ?
C11 C15 C14 108.1(6) . . ?
C11 C15 C16 126.3(6) . . ?
C14 C15 C16 124.9(6) . . ?
C11 C15 Mo2 72.3(3) . . ?
C14 C15 Mo2 70.9(3) . . ?
C16 C15 Mo2 130.0(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Ru1 173.8(8) . . ?
O2 C22 Ru1 177.1(6) . . ?
O3 C23 Ru1 176.9(7) . . ?
B3 Mo1 B1 89.3(3) . . ?
B3 Mo1 B2 45.8(3) . . ?
B1 Mo1 B2 45.5(3) . . ?
B3 Mo1 C2 107.4(3) . . ?
B1 Mo1 C2 150.8(2) . . ?
B2 Mo1 C2 137.6(3) . . ?
B3 Mo1 C3 86.6(2) . . ?
B1 Mo1 C3 126.2(3) . . ?
B2 Mo1 C3 102.8(2) . . ?
C2 Mo1 C3 35.5(2) . . ?
B3 Mo1 C1 142.5(2) . . ?
B1 Mo1 C1 121.8(3) . . ?
B2 Mo1 C1 148.6(2) . . ?
C2 Mo1 C1 35.6(2) . . ?
C3 Mo1 C1 58.9(2) . . ?
B3 Mo1 C4 102.3(3) . . ?
B1 Mo1 C4 94.9(2) . . ?
B2 Mo1 C4 91.6(2) . . ?
C2 Mo1 C4 58.7(2) . . ?
C3 Mo1 C4 35.0(2) . . ?
C1 Mo1 C4 58.4(2) . . ?
B3 Mo1 C5 136.9(3) . . ?
B1 Mo1 C5 92.7(2) . . ?
B2 Mo1 C5 114.3(2) . . ?
C2 Mo1 C5 58.6(2) . . ?
C3 Mo1 C5 58.1(2) . . ?
C1 Mo1 C5 35.1(2) . . ?
C4 Mo1 C5 34.6(2) . . ?
B3 Mo1 B4 43.8(3) . . ?
B1 Mo1 B4 106.9(3) . . ?
B2 Mo1 B4 79.5(3) . . ?
C2 Mo1 B4 101.7(2) . . ?
C3 Mo1 B4 106.5(2) . . ?
C1 Mo1 B4 128.2(3) . . ?
C4 Mo1 B4 137.5(3) . . ?
C5 Mo1 B4 160.3(2) . . ?
B3 Mo1 Se1 91.5(2) . . ?
B1 Mo1 Se1 100.3(2) . . ?
B2 Mo1 Se1 108.79(17) . . ?
C2 Mo1 Se1 102.99(17) . . ?
C3 Mo1 Se1 133.38(17) . . ?
C1 Mo1 Se1 101.64(16) . . ?
C4 Mo1 Se1 159.58(16) . . ?
C5 Mo1 Se1 130.12(17) . . ?
B4 Mo1 Se1 49.55(19) . . ?
B3 Mo1 Mo2 53.93(18) . . ?
B1 Mo1 Mo2 56.99(18) . . ?
B2 Mo1 Mo2 47.70(17) . . ?
C2 Mo1 Mo2 151.78(17) . . ?
C3 Mo1 Mo2 140.23(16) . . ?
C1 Mo1 Mo2 159.84(16) . . ?
C4 Mo1 Mo2 139.22(16) . . ?
C5 Mo1 Mo2 149.59(15) . . ?
B4 Mo1 Mo2 50.12(18) . . ?
Se1 Mo1 Mo2 61.20(2) . . ?
B3 Mo1 Ru1 111.02(18) . . ?
B1 Mo1 Ru1 50.8(2) . . ?
B2 Mo1 Ru1 86.21(17) . . ?
C2 Mo1 Ru1 135.67(19) . . ?
C3 Mo1 Ru1 161.23(16) . . ?
C1 Mo1 Ru1 105.26(16) . . ?
C4 Mo1 Ru1 129.88(17) . . ?
C5 Mo1 Ru1 103.22(15) . . ?
B4 Mo1 Ru1 91.24(19) . . ?
Se1 Mo1 Ru1 55.40(2) . . ?
Mo2 Mo1 Ru1 57.099(16) . . ?
B2 Mo2 B4 88.1(3) . . ?
B2 Mo2 B3 46.0(3) . . ?
B4 Mo2 B3 44.3(3) . . ?
B2 Mo2 C12 121.5(3) . . ?
B4 Mo2 C12 90.3(2) . . ?
B3 Mo2 C12 100.9(2) . . ?
B2 Mo2 C14 88.9(3) . . ?
B4 Mo2 C14 140.8(3) . . ?
B3 Mo2 C14 113.7(2) . . ?
C12 Mo2 C14 58.8(2) . . ?
B2 Mo2 C13 89.8(3) . . ?
B4 Mo2 C13 105.5(3) . . ?
B3 Mo2 C13 89.7(2) . . ?
C12 Mo2 C13 35.3(2) . . ?
C14 Mo2 C13 35.4(2) . . ?
B2 Mo2 C11 146.0(3) . . ?
B4 Mo2 C11 110.6(2) . . ?
B3 Mo2 C11 135.5(2) . . ?
C12 Mo2 C11 35.2(2) . . ?
C14 Mo2 C11 58.5(2) . . ?
C13 Mo2 C11 58.5(2) . . ?
B2 Mo2 C15 120.0(3) . . ?
B4 Mo2 C15 145.1(2) . . ?
B3 Mo2 C15 147.3(2) . . ?
C12 Mo2 C15 58.2(2) . . ?
C14 Mo2 C15 35.2(2) . . ?
C13 Mo2 C15 58.4(2) . . ?
C11 Mo2 C15 34.7(2) . . ?
B2 Mo2 B1 44.3(3) . . ?
B4 Mo2 B1 104.2(3) . . ?
B3 Mo2 B1 79.3(2) . . ?
C12 Mo2 B1 157.9(2) . . ?
C14 Mo2 B1 100.5(2) . . ?
C13 Mo2 B1 123.1(3) . . ?
C11 Mo2 B1 143.0(2) . . ?
C15 Mo2 B1 110.4(2) . . ?
B2 Mo2 Se1 108.5(2) . . ?
B4 Mo2 Se1 48.3(2) . . ?
B3 Mo2 Se1 83.15(18) . . ?
C12 Mo2 Se1 113.08(16) . . ?
C14 Mo2 Se1 161.84(16) . . ?
C13 Mo2 Se1 145.27(17) . . ?
C11 Mo2 Se1 105.00(15) . . ?
C15 Mo2 Se1 126.82(16) . . ?
B1 Mo2 Se1 88.96(19) . . ?
B2 Mo2 Ru1 95.5(2) . . ?
B4 Mo2 Ru1 100.6(2) . . ?
B3 Mo2 Ru1 112.41(18) . . ?
C12 Mo2 Ru1 141.90(16) . . ?
C14 Mo2 Ru1 118.61(16) . . ?
C13 Mo2 Ru1 153.58(16) . . ?
C11 Mo2 Ru1 107.92(16) . . ?
C15 Mo2 Ru1 97.06(15) . . ?
B1 Mo2 Ru1 52.33(19) . . ?
Se1 Mo2 Ru1 56.07(2) . . ?
B2 Mo2 Mo1 54.1(2) . . ?
B4 Mo2 Mo1 55.96(19) . . ?
B3 Mo2 Mo1 48.31(18) . . ?
C12 Mo2 Mo1 144.48(16) . . ?
C14 Mo2 Mo1 142.00(16) . . ?
C13 Mo2 Mo1 136.33(16) . . ?
C11 Mo2 Mo1 159.46(15) . . ?
C15 Mo2 Mo1 157.28(15) . . ?
B1 Mo2 Mo1 48.50(17) . . ?
Se1 Mo2 Mo1 54.551(19) . . ?
Ru1 Mo2 Mo1 64.114(18) . . ?
C23 Ru1 C22 93.6(3) . . ?
C23 Ru1 C21 94.3(4) . . ?
C22 Ru1 C21 97.0(3) . . ?
C23 Ru1 B1 73.1(3) . . ?
C22 Ru1 B1 147.8(3) . . ?
C21 Ru1 B1 112.8(3) . . ?
C23 Ru1 Se1 161.7(3) . . ?
C22 Ru1 Se1 88.4(2) . . ?
C21 Ru1 Se1 103.6(3) . . ?
B1 Ru1 Se1 95.78(17) . . ?
C23 Ru1 Mo2 100.2(3) . . ?
C22 Ru1 Mo2 98.8(2) . . ?
C21 Ru1 Mo2 157.8(2) . . ?
B1 Ru1 Mo2 56.85(17) . . ?
Se1 Ru1 Mo2 61.48(2) . . ?
C23 Ru1 Mo1 119.3(2) . . ?
C22 Ru1 Mo1 141.7(2) . . ?
C21 Ru1 Mo1 99.4(2) . . ?
B1 Ru1 Mo1 47.04(18) . . ?
Se1 Ru1 Mo1 54.13(2) . . ?
Mo2 Ru1 Mo1 58.787(16) . . ?
B4 Se1 Mo1 62.3(2) . . ?
B4 Se1 Ru1 111.4(2) . . ?
Mo1 Se1 Ru1 70.47(2) . . ?
B4 Se1 Mo2 53.5(2) . . ?
Mo1 Se1 Mo2 64.25(2) . . ?
Ru1 Se1 Mo2 62.45(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 B1 B2 B3 21.6(5) . . . . ?
Ru1 B1 B2 B3 -43.0(8) . . . . ?
Mo2 B1 B2 B3 -61.3(5) . . . . ?
Mo1 B1 B2 Mo2 82.9(2) . . . . ?
Ru1 B1 B2 Mo2 18.3(5) . . . . ?
Ru1 B1 B2 Mo1 -64.6(4) . . . . ?
Mo2 B1 B2 Mo1 -82.9(2) . . . . ?
B1 B2 B3 B4 39.2(9) . . . . ?
Mo2 B2 B3 B4 -24.4(6) . . . . ?
Mo1 B2 B3 B4 61.1(5) . . . . ?
B1 B2 B3 Mo1 -21.9(5) . . . . ?
Mo2 B2 B3 Mo1 -85.5(2) . . . . ?
B1 B2 B3 Mo2 63.6(5) . . . . ?
Mo1 B2 B3 Mo2 85.5(2) . . . . ?
B2 B3 B4 Se1 -36.2(9) . . . . ?
Mo1 B3 B4 Se1 22.8(5) . . . . ?
Mo2 B3 B4 Se1 -59.7(4) . . . . ?
B2 B3 B4 Mo2 23.4(5) . . . . ?
Mo1 B3 B4 Mo2 82.49(19) . . . . ?
B2 B3 B4 Mo1 -59.1(5) . . . . ?
Mo2 B3 B4 Mo1 -82.49(19) . . . . ?
C5 C1 C2 C3 0.3(7) . . . . ?
C7 C1 C2 C3 -173.1(6) . . . . ?
Mo1 C1 C2 C3 65.0(4) . . . . ?
C5 C1 C2 C8 175.7(6) . . . . ?
C7 C1 C2 C8 2.3(11) . . . . ?
Mo1 C1 C2 C8 -119.6(7) . . . . ?
C5 C1 C2 Mo1 -64.7(4) . . . . ?
C7 C1 C2 Mo1 121.9(7) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C8 C2 C3 C4 -176.1(6) . . . . ?
Mo1 C2 C3 C4 64.3(4) . . . . ?
C1 C2 C3 C9 171.2(6) . . . . ?
C8 C2 C3 C9 -4.1(11) . . . . ?
Mo1 C2 C3 C9 -123.7(6) . . . . ?
C1 C2 C3 Mo1 -65.0(4) . . . . ?
C8 C2 C3 Mo1 119.6(7) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C9 C3 C4 C5 -171.1(6) . . . . ?
Mo1 C3 C4 C5 64.5(4) . . . . ?
C2 C3 C4 C10 175.0(6) . . . . ?
C9 C3 C4 C10 2.9(10) . . . . ?
Mo1 C3 C4 C10 -121.5(6) . . . . ?
C2 C3 C4 Mo1 -63.5(4) . . . . ?
C9 C3 C4 Mo1 124.4(6) . . . . ?
C3 C4 C5 C1 -0.8(7) . . . . ?
C10 C4 C5 C1 -174.9(6) . . . . ?
Mo1 C4 C5 C1 63.2(4) . . . . ?
C3 C4 C5 C6 173.9(6) . . . . ?
C10 C4 C5 C6 -0.1(10) . . . . ?
Mo1 C4 C5 C6 -122.1(6) . . . . ?
C3 C4 C5 Mo1 -63.9(4) . . . . ?
C10 C4 C5 Mo1 122.0(6) . . . . ?
C2 C1 C5 C4 0.3(7) . . . . ?
C7 C1 C5 C4 173.7(6) . . . . ?
Mo1 C1 C5 C4 -63.4(4) . . . . ?
C2 C1 C5 C6 -174.3(6) . . . . ?
C7 C1 C5 C6 -0.9(10) . . . . ?
Mo1 C1 C5 C6 122.0(6) . . . . ?
C2 C1 C5 Mo1 63.7(4) . . . . ?
C7 C1 C5 Mo1 -122.9(6) . . . . ?
C15 C11 C12 C13 -0.4(7) . . . . ?
C17 C11 C12 C13 173.9(6) . . . . ?
Mo2 C11 C12 C13 -64.7(4) . . . . ?
C15 C11 C12 C18 -172.6(6) . . . . ?
C17 C11 C12 C18 1.7(10) . . . . ?
Mo2 C11 C12 C18 123.2(6) . . . . ?
C15 C11 C12 Mo2 64.2(4) . . . . ?
C17 C11 C12 Mo2 -121.4(6) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C18 C12 C13 C14 173.6(6) . . . . ?
Mo2 C12 C13 C14 -63.9(4) . . . . ?
C11 C12 C13 C19 -173.0(6) . . . . ?
C18 C12 C13 C19 -1.0(10) . . . . ?
Mo2 C12 C13 C19 121.5(6) . . . . ?
C11 C12 C13 Mo2 65.4(4) . . . . ?
C18 C12 C13 Mo2 -122.6(7) . . . . ?
C12 C13 C14 C15 -2.1(7) . . . . ?
C19 C13 C14 C15 172.4(6) . . . . ?
Mo2 C13 C14 C15 -66.0(4) . . . . ?
C12 C13 C14 C20 -175.1(6) . . . . ?
C19 C13 C14 C20 -0.6(11) . . . . ?
Mo2 C13 C14 C20 121.0(7) . . . . ?
C12 C13 C14 Mo2 63.9(4) . . . . ?
C19 C13 C14 Mo2 -121.6(6) . . . . ?
C12 C11 C15 C14 -0.8(7) . . . . ?
C17 C11 C15 C14 -175.1(6) . . . . ?
Mo2 C11 C15 C14 62.2(4) . . . . ?
C12 C11 C15 C16 169.9(6) . . . . ?
C17 C11 C15 C16 -4.4(10) . . . . ?
Mo2 C11 C15 C16 -127.1(6) . . . . ?
C12 C11 C15 Mo2 -63.1(4) . . . . ?
C17 C11 C15 Mo2 122.7(6) . . . . ?
C13 C14 C15 C11 1.8(7) . . . . ?
C20 C14 C15 C11 174.9(6) . . . . ?
Mo2 C14 C15 C11 -63.1(4) . . . . ?
C13 C14 C15 C16 -169.1(6) . . . . ?
C20 C14 C15 C16 4.0(10) . . . . ?
Mo2 C14 C15 C16 126.0(6) . . . . ?
C13 C14 C15 Mo2 64.9(4) . . . . ?
C20 C14 C15 Mo2 -122.0(7) . . . . ?

_refine_diff_density_max         1.528
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_BIJAN
_audit_block_doi                 10.5517/cc1js56p
_database_code_depnum_ccdc_archive 'CCDC 1423402'
_audit_update_record             
;
2016-01-10 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H34 B4 Mo2 O3 Ru Te'
_chemical_formula_weight         822.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.7257(9)
_cell_length_b                   16.0144(11)
_cell_length_c                   15.2907(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.2070(10)
_cell_angle_gamma                90
_cell_volume                     2866.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.401
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24077
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5632
_reflns_number_gt                4599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+7.8853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5632
_refine_ls_number_parameters     329
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5808(8) 1.1397(5) 0.0209(4) 0.086(3) Uani 1 1 d . . . . .
H1A H 0.5495 1.0860 0.0051 0.128 Uiso 1 1 calc R U . . .
H1B H 0.6561 1.1445 -0.0002 0.128 Uiso 1 1 calc R U . . .
H1C H 0.5328 1.1827 -0.0049 0.128 Uiso 1 1 calc R U . . .
C2 C 0.5868(5) 1.1488(3) 0.1189(4) 0.0461(13) Uani 1 1 d . . . . .
C3 C 0.5048(5) 1.1208(3) 0.1754(4) 0.0485(14) Uani 1 1 d . . . . .
C4 C 0.5328(5) 1.1508(3) 0.2602(4) 0.0466(14) Uani 1 1 d . . . . .
C5 C 0.6354(5) 1.1976(3) 0.2564(4) 0.0446(13) Uani 1 1 d . . . . .
C6 C 0.6675(4) 1.1976(3) 0.1684(4) 0.0412(12) Uani 1 1 d . . . . .
C7 C 0.3964(6) 1.0741(5) 0.1464(6) 0.086(3) Uani 1 1 d . . . . .
H7A H 0.3479 1.1099 0.1102 0.129 Uiso 1 1 calc R U . . .
H7B H 0.3570 1.0574 0.1969 0.129 Uiso 1 1 calc R U . . .
H7C H 0.4158 1.0255 0.1136 0.129 Uiso 1 1 calc R U . . .
C8 C 0.4578(7) 1.1473(5) 0.3368(6) 0.089(3) Uani 1 1 d . . . . .
H8A H 0.4045 1.1929 0.3331 0.134 Uiso 1 1 calc R U . . .
H8B H 0.5042 1.1515 0.3904 0.134 Uiso 1 1 calc R U . . .
H8C H 0.4167 1.0955 0.3357 0.134 Uiso 1 1 calc R U . . .
C9 C 0.6916(7) 1.2481(4) 0.3295(5) 0.079(2) Uani 1 1 d . . . . .
H9A H 0.6558 1.3019 0.3316 0.118 Uiso 1 1 calc R U . . .
H9B H 0.7712 1.2550 0.3195 0.118 Uiso 1 1 calc R U . . .
H9C H 0.6839 1.2197 0.3842 0.118 Uiso 1 1 calc R U . . .
C10 C 0.7620(6) 1.2470(4) 0.1316(5) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.7998 1.2135 0.0899 0.110 Uiso 1 1 calc R U . . .
H10B H 0.8159 1.2631 0.1781 0.110 Uiso 1 1 calc R U . . .
H10C H 0.7310 1.2960 0.1031 0.110 Uiso 1 1 calc R U . . .
C11 C 0.9592(7) 0.7972(5) 0.1048(5) 0.087(3) Uani 1 1 d . . . . .
H11A H 0.9429 0.8370 0.0588 0.130 Uiso 1 1 calc R U . . .
H11B H 0.8961 0.7594 0.1080 0.130 Uiso 1 1 calc R U . . .
H11C H 1.0268 0.7664 0.0928 0.130 Uiso 1 1 calc R U . . .
C12 C 0.9778(5) 0.8423(4) 0.1904(4) 0.0503(15) Uani 1 1 d . . . . .
C13 C 0.9435(5) 0.8141(3) 0.2739(4) 0.0460(14) Uani 1 1 d . . . . .
C14 C 0.9871(5) 0.8715(4) 0.3373(4) 0.0430(13) Uani 1 1 d . . . . .
C15 C 1.0460(4) 0.9344(3) 0.2944(4) 0.0424(13) Uani 1 1 d . . . . .
C16 C 1.0404(4) 0.9168(4) 0.2038(4) 0.0435(13) Uani 1 1 d . . . . .
C17 C 0.8857(6) 0.7327(4) 0.2921(6) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.9425 0.6905 0.3048 0.126 Uiso 1 1 calc R U . . .
H17B H 0.8384 0.7164 0.2418 0.126 Uiso 1 1 calc R U . . .
H17C H 0.8394 0.7392 0.3415 0.126 Uiso 1 1 calc R U . . .
C18 C 0.9835(6) 0.8643(5) 0.4353(4) 0.072(2) Uani 1 1 d . . . . .
H18A H 1.0557 0.8441 0.4593 0.108 Uiso 1 1 calc R U . . .
H18B H 0.9242 0.8261 0.4494 0.108 Uiso 1 1 calc R U . . .
H18C H 0.9684 0.9182 0.4597 0.108 Uiso 1 1 calc R U . . .
C19 C 1.1130(5) 1.0042(5) 0.3391(5) 0.070(2) Uani 1 1 d . . . . .
H19A H 1.0705 1.0266 0.3855 0.105 Uiso 1 1 calc R U . . .
H19B H 1.1264 1.0474 0.2973 0.105 Uiso 1 1 calc R U . . .
H19C H 1.1848 0.9830 0.3628 0.105 Uiso 1 1 calc R U . . .
C20 C 1.1070(6) 0.9621(5) 0.1366(5) 0.078(2) Uani 1 1 d . . . . .
H20A H 1.1813 0.9374 0.1341 0.117 Uiso 1 1 calc R U . . .
H20B H 1.1148 1.0199 0.1527 0.117 Uiso 1 1 calc R U . . .
H20C H 1.0670 0.9579 0.0802 0.117 Uiso 1 1 calc R U . . .
C21 C 0.4808(5) 0.9272(4) 0.3219(4) 0.0537(15) Uani 1 1 d . . . . .
C22 C 0.6351(6) 1.0054(5) 0.4381(4) 0.0655(19) Uani 1 1 d . . . . .
C23 C 0.6682(6) 0.8353(5) 0.4048(5) 0.071(2) Uani 1 1 d . . . . .
O1 O 0.3841(4) 0.9220(3) 0.3088(4) 0.0787(15) Uani 1 1 d . . . . .
O2 O 0.6266(5) 1.0459(5) 0.4986(4) 0.113(2) Uani 1 1 d . . . . .
O3 O 0.6794(6) 0.7786(4) 0.4482(5) 0.116(2) Uani 1 1 d . . . . .
B1 B 0.7513(6) 0.9920(4) 0.1114(4) 0.0454(15) Uani 1 1 d . . . . .
B2 B 0.8592(5) 1.0479(4) 0.1615(5) 0.0436(15) Uani 1 1 d . . . . .
B3 B 0.8492(5) 1.0828(4) 0.2675(5) 0.0401(14) Uani 1 1 d . . . . .
B4 B 0.7996(5) 1.0177(4) 0.3475(4) 0.0416(14) Uani 1 1 d . . . . .
H4 H 0.8290 1.0251 0.4167 0.050 Uiso 1 1 calc R U . . .
Mo1 Mo 0.68205(3) 1.06062(2) 0.22017(3) 0.02774(10) Uani 1 1 d . U . . .
Mo2 Mo 0.85362(3) 0.94156(3) 0.24239(3) 0.02751(10) Uani 1 1 d . U . . .
Ru1 Ru 0.64284(4) 0.93719(3) 0.33980(3) 0.03861(12) Uani 1 1 d . . . . .
Te1 Te 0.65277(3) 0.88788(2) 0.17295(3) 0.04460(11) Uani 1 1 d . U . . .
H2 H 0.909(4) 1.077(3) 0.119(3) 0.034(13) Uiso 1 1 d . . . . .
H3 H 0.902(5) 1.130(4) 0.287(4) 0.053(16) Uiso 1 1 d . . . . .
H1 H 0.746(5) 0.981(3) 0.040(4) 0.054(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.504(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.402(8) . ?
C2 C6 1.414(8) . ?
C2 Mo1 2.333(5) . ?
C3 C4 1.403(8) . ?
C3 C7 1.519(8) . ?
C3 Mo1 2.358(5) . ?
C4 C5 1.421(8) . ?
C4 C8 1.506(8) . ?
C4 Mo1 2.375(5) . ?
C5 C6 1.418(8) . ?
C5 C9 1.502(8) . ?
C5 Mo1 2.335(5) . ?
C6 C10 1.497(8) . ?
C6 Mo1 2.335(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.501(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C16 1.410(8) . ?
C12 C13 1.432(8) . ?
C12 Mo2 2.325(5) . ?
C13 C14 1.411(8) . ?
C13 C17 1.503(8) . ?
C13 Mo2 2.334(5) . ?
C14 C15 1.405(8) . ?
C14 C18 1.505(8) . ?
C14 Mo2 2.358(5) . ?
C15 C16 1.410(8) . ?
C15 C19 1.508(8) . ?
C15 Mo2 2.352(5) . ?
C16 C20 1.510(8) . ?
C16 Mo2 2.334(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.143(7) . ?
C21 Ru1 1.912(6) . ?
C22 O2 1.138(8) . ?
C22 Ru1 1.865(7) . ?
C23 O3 1.129(8) . ?
C23 Ru1 1.925(7) . ?
B1 B2 1.697(10) . ?
B1 Mo1 2.187(6) . ?
B1 Te1 2.263(7) . ?
B1 Mo2 2.415(6) . ?
B1 H1 1.11(5) . ?
B2 B3 1.725(10) . ?
B2 Mo2 2.107(7) . ?
B2 Mo1 2.317(6) . ?
B2 H2 1.01(5) . ?
B3 B4 1.733(9) . ?
B3 Mo1 2.082(6) . ?
B3 Mo2 2.296(6) . ?
B3 H3 1.02(6) . ?
B4 Mo2 2.142(6) . ?
B4 Ru1 2.243(6) . ?
B4 Mo1 2.422(6) . ?
B4 H4 1.1000 . ?
Mo1 Ru1 2.7492(6) . ?
Mo1 Mo2 2.7787(6) . ?
Mo1 Te1 2.8746(6) . ?
Mo2 Te1 2.6708(5) . ?
Mo2 Ru1 2.9570(6) . ?
Ru1 Te1 2.6794(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C6 108.0(5) . . ?
C3 C2 C1 126.0(6) . . ?
C6 C2 C1 125.4(6) . . ?
C3 C2 Mo1 73.6(3) . . ?
C6 C2 Mo1 72.5(3) . . ?
C1 C2 Mo1 126.7(4) . . ?
C2 C3 C4 109.0(5) . . ?
C2 C3 C7 124.7(6) . . ?
C4 C3 C7 126.0(6) . . ?
C2 C3 Mo1 71.6(3) . . ?
C4 C3 Mo1 73.4(3) . . ?
C7 C3 Mo1 126.4(4) . . ?
C3 C4 C5 107.4(5) . . ?
C3 C4 C8 126.1(6) . . ?
C5 C4 C8 125.7(6) . . ?
C3 C4 Mo1 72.1(3) . . ?
C5 C4 Mo1 70.9(3) . . ?
C8 C4 Mo1 130.5(4) . . ?
C4 C5 C6 108.0(5) . . ?
C4 C5 C9 126.3(6) . . ?
C6 C5 C9 125.3(6) . . ?
C4 C5 Mo1 74.0(3) . . ?
C6 C5 Mo1 72.3(3) . . ?
C9 C5 Mo1 125.7(4) . . ?
C2 C6 C5 107.6(5) . . ?
C2 C6 C10 125.3(6) . . ?
C5 C6 C10 126.8(6) . . ?
C2 C6 Mo1 72.3(3) . . ?
C5 C6 Mo1 72.3(3) . . ?
C10 C6 Mo1 125.6(4) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C13 107.9(5) . . ?
C16 C12 C11 125.7(6) . . ?
C13 C12 C11 126.3(7) . . ?
C16 C12 Mo2 72.7(3) . . ?
C13 C12 Mo2 72.5(3) . . ?
C11 C12 Mo2 124.4(4) . . ?
C14 C13 C12 107.4(5) . . ?
C14 C13 C17 125.9(6) . . ?
C12 C13 C17 126.2(6) . . ?
C14 C13 Mo2 73.4(3) . . ?
C12 C13 Mo2 71.7(3) . . ?
C17 C13 Mo2 126.4(4) . . ?
C15 C14 C13 108.3(5) . . ?
C15 C14 C18 124.2(6) . . ?
C13 C14 C18 127.3(6) . . ?
C15 C14 Mo2 72.4(3) . . ?
C13 C14 Mo2 71.6(3) . . ?
C18 C14 Mo2 126.5(4) . . ?
C14 C15 C16 108.6(5) . . ?
C14 C15 C19 125.2(6) . . ?
C16 C15 C19 125.9(6) . . ?
C14 C15 Mo2 72.9(3) . . ?
C16 C15 Mo2 71.8(3) . . ?
C19 C15 Mo2 125.6(4) . . ?
C15 C16 C12 107.8(5) . . ?
C15 C16 C20 125.1(6) . . ?
C12 C16 C20 126.3(6) . . ?
C15 C16 Mo2 73.2(3) . . ?
C12 C16 Mo2 72.0(3) . . ?
C20 C16 Mo2 128.2(4) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Ru1 178.1(6) . . ?
O2 C22 Ru1 177.5(6) . . ?
O3 C23 Ru1 174.7(7) . . ?
B2 B1 Mo1 72.0(3) . . ?
B2 B1 Te1 125.9(4) . . ?
Mo1 B1 Te1 80.5(2) . . ?
B2 B1 Mo2 58.6(3) . . ?
Mo1 B1 Mo2 74.10(19) . . ?
Te1 B1 Mo2 69.54(18) . . ?
B2 B1 H1 122(3) . . ?
Mo1 B1 H1 146(3) . . ?
Te1 B1 H1 107(3) . . ?
Mo2 B1 H1 140(3) . . ?
B1 B2 B3 120.5(5) . . ?
B1 B2 Mo2 78.0(3) . . ?
B3 B2 Mo2 72.8(3) . . ?
B1 B2 Mo1 63.8(3) . . ?
B3 B2 Mo1 59.9(3) . . ?
Mo2 B2 Mo1 77.7(2) . . ?
B1 B2 H2 113(3) . . ?
B3 B2 H2 122(3) . . ?
Mo2 B2 H2 142(3) . . ?
Mo1 B2 H2 140(3) . . ?
B2 B3 B4 120.8(5) . . ?
B2 B3 Mo1 74.3(3) . . ?
B4 B3 Mo1 78.2(3) . . ?
B2 B3 Mo2 61.3(3) . . ?
B4 B3 Mo2 62.4(3) . . ?
Mo1 B3 Mo2 78.6(2) . . ?
B2 B3 H3 116(3) . . ?
B4 B3 H3 118(3) . . ?
Mo1 B3 H3 141(3) . . ?
Mo2 B3 H3 140(3) . . ?
B3 B4 Mo2 71.8(3) . . ?
B3 B4 Ru1 128.0(4) . . ?
Mo2 B4 Ru1 84.8(2) . . ?
B3 B4 Mo1 57.3(3) . . ?
Mo2 B4 Mo1 74.74(19) . . ?
Ru1 B4 Mo1 72.12(18) . . ?
B3 B4 H4 120.9 . . ?
Mo2 B4 H4 133.8 . . ?
Ru1 B4 H4 109.0 . . ?
Mo1 B4 H4 151.2 . . ?
B3 Mo1 B1 88.2(3) . . ?
B3 Mo1 B2 45.8(3) . . ?
B1 Mo1 B2 44.1(2) . . ?
B3 Mo1 C2 122.2(2) . . ?
B1 Mo1 C2 89.1(2) . . ?
B2 Mo1 C2 101.7(2) . . ?
B3 Mo1 C6 90.4(2) . . ?
B1 Mo1 C6 103.7(2) . . ?
B2 Mo1 C6 90.1(2) . . ?
C2 Mo1 C6 35.26(19) . . ?
B3 Mo1 C5 89.2(2) . . ?
B1 Mo1 C5 139.0(2) . . ?
B2 Mo1 C5 113.7(2) . . ?
C2 Mo1 C5 58.6(2) . . ?
C6 Mo1 C5 35.35(19) . . ?
B3 Mo1 C3 146.0(2) . . ?
B1 Mo1 C3 110.1(2) . . ?
B2 Mo1 C3 135.9(2) . . ?
C2 Mo1 C3 34.8(2) . . ?
C6 Mo1 C3 58.09(19) . . ?
C5 Mo1 C3 58.02(19) . . ?
B3 Mo1 C4 120.0(2) . . ?
B1 Mo1 C4 144.2(2) . . ?
B2 Mo1 C4 147.4(2) . . ?
C2 Mo1 C4 58.0(2) . . ?
C6 Mo1 C4 58.34(19) . . ?
C5 Mo1 C4 35.09(19) . . ?
C3 Mo1 C4 34.5(2) . . ?
B3 Mo1 B4 44.5(2) . . ?
B1 Mo1 B4 104.5(2) . . ?
B2 Mo1 B4 78.7(2) . . ?
C2 Mo1 B4 159.2(2) . . ?
C6 Mo1 B4 124.5(2) . . ?
C5 Mo1 B4 101.9(2) . . ?
C3 Mo1 B4 143.3(2) . . ?
C4 Mo1 B4 111.1(2) . . ?
B3 Mo1 Ru1 94.64(18) . . ?
B1 Mo1 Ru1 103.16(18) . . ?
B2 Mo1 Ru1 112.40(16) . . ?
C2 Mo1 Ru1 141.72(15) . . ?
C6 Mo1 Ru1 152.78(14) . . ?
C5 Mo1 Ru1 117.86(15) . . ?
C3 Mo1 Ru1 108.02(15) . . ?
C4 Mo1 Ru1 96.49(14) . . ?
B4 Mo1 Ru1 50.92(16) . . ?
B3 Mo1 Mo2 54.09(16) . . ?
B1 Mo1 Mo2 56.71(17) . . ?
B2 Mo1 Mo2 47.80(16) . . ?
C2 Mo1 Mo2 144.36(15) . . ?
C6 Mo1 Mo2 136.43(13) . . ?
C5 Mo1 Mo2 142.48(13) . . ?
C3 Mo1 Mo2 159.47(14) . . ?
C4 Mo1 Mo2 157.60(14) . . ?
B4 Mo1 Mo2 48.04(14) . . ?
Ru1 Mo1 Mo2 64.675(15) . . ?
B3 Mo1 Te1 110.40(16) . . ?
B1 Mo1 Te1 50.93(18) . . ?
B2 Mo1 Te1 85.12(17) . . ?
C2 Mo1 Te1 111.70(14) . . ?
C6 Mo1 Te1 144.43(14) . . ?
C5 Mo1 Te1 159.61(14) . . ?
C3 Mo1 Te1 103.27(14) . . ?
C4 Mo1 Te1 124.79(15) . . ?
B4 Mo1 Te1 89.05(16) . . ?
Ru1 Mo1 Te1 56.852(15) . . ?
Mo2 Mo1 Te1 56.352(14) . . ?
B2 Mo2 B4 90.0(3) . . ?
B2 Mo2 B3 45.9(3) . . ?
B4 Mo2 B3 45.8(2) . . ?
B2 Mo2 C12 108.1(2) . . ?
B4 Mo2 C12 149.7(2) . . ?
B3 Mo2 C12 138.7(2) . . ?
B2 Mo2 C16 85.9(2) . . ?
B4 Mo2 C16 127.4(2) . . ?
B3 Mo2 C16 103.9(2) . . ?
C12 Mo2 C16 35.2(2) . . ?
B2 Mo2 C13 143.0(2) . . ?
B4 Mo2 C13 119.5(2) . . ?
B3 Mo2 C13 147.3(2) . . ?
C12 Mo2 C13 35.8(2) . . ?
C16 Mo2 C13 59.0(2) . . ?
B2 Mo2 C15 100.2(2) . . ?
B4 Mo2 C15 95.3(2) . . ?
B3 Mo2 C15 91.2(2) . . ?
C12 Mo2 C15 58.35(19) . . ?
C16 Mo2 C15 35.04(19) . . ?
C13 Mo2 C15 58.3(2) . . ?
B2 Mo2 C14 134.8(2) . . ?
B4 Mo2 C14 91.3(2) . . ?
B3 Mo2 C14 112.7(2) . . ?
C12 Mo2 C14 58.58(19) . . ?
C16 Mo2 C14 58.33(19) . . ?
C13 Mo2 C14 35.0(2) . . ?
C15 Mo2 C14 34.71(19) . . ?
B2 Mo2 B1 43.4(2) . . ?
B4 Mo2 B1 106.1(2) . . ?
B3 Mo2 B1 78.1(2) . . ?
C12 Mo2 B1 103.7(2) . . ?
C16 Mo2 B1 106.1(2) . . ?
C13 Mo2 B1 131.4(2) . . ?
C15 Mo2 B1 136.0(2) . . ?
C14 Mo2 B1 162.0(2) . . ?
B2 Mo2 Te1 94.72(18) . . ?
B4 Mo2 Te1 100.97(17) . . ?
B3 Mo2 Te1 110.86(15) . . ?
C12 Mo2 Te1 101.48(15) . . ?
C16 Mo2 Te1 131.62(15) . . ?
C13 Mo2 Te1 100.28(14) . . ?
C15 Mo2 Te1 157.86(14) . . ?
C14 Mo2 Te1 129.17(15) . . ?
B1 Mo2 Te1 52.55(17) . . ?
B2 Mo2 Mo1 54.55(17) . . ?
B4 Mo2 Mo1 57.22(17) . . ?
B3 Mo2 Mo1 47.26(15) . . ?
C12 Mo2 Mo1 152.88(14) . . ?
C16 Mo2 Mo1 140.25(14) . . ?
C13 Mo2 Mo1 160.12(14) . . ?
C15 Mo2 Mo1 138.49(14) . . ?
C14 Mo2 Mo1 148.50(14) . . ?
B1 Mo2 Mo1 49.19(16) . . ?
Te1 Mo2 Mo1 63.638(15) . . ?
B2 Mo2 Ru1 111.65(17) . . ?
B4 Mo2 Ru1 49.05(17) . . ?
B3 Mo2 Ru1 84.94(15) . . ?
C12 Mo2 Ru1 135.47(17) . . ?
C16 Mo2 Ru1 161.08(14) . . ?
C13 Mo2 Ru1 104.83(14) . . ?
C15 Mo2 Ru1 129.90(14) . . ?
C14 Mo2 Ru1 102.90(13) . . ?
B1 Mo2 Ru1 92.01(16) . . ?
Te1 Mo2 Ru1 56.586(15) . . ?
Mo1 Mo2 Ru1 57.180(14) . . ?
C22 Ru1 C21 94.1(3) . . ?
C22 Ru1 C23 95.4(3) . . ?
C21 Ru1 C23 97.3(3) . . ?
C22 Ru1 B4 72.4(3) . . ?
C21 Ru1 B4 149.4(3) . . ?
C23 Ru1 B4 111.0(3) . . ?
C22 Ru1 Te1 161.2(2) . . ?
C21 Ru1 Te1 86.26(19) . . ?
C23 Ru1 Te1 103.2(2) . . ?
B4 Ru1 Te1 98.08(15) . . ?
C22 Ru1 Mo1 97.6(2) . . ?
C21 Ru1 Mo1 99.59(19) . . ?
C23 Ru1 Mo1 157.9(2) . . ?
B4 Ru1 Mo1 56.96(16) . . ?
Te1 Ru1 Mo1 63.933(16) . . ?
C22 Ru1 Mo2 118.1(2) . . ?
C21 Ru1 Mo2 141.45(19) . . ?
C23 Ru1 Mo2 99.8(2) . . ?
B4 Ru1 Mo2 46.17(15) . . ?
Te1 Ru1 Mo2 56.309(14) . . ?
Mo1 Ru1 Mo2 58.146(14) . . ?
B1 Te1 Mo2 57.92(17) . . ?
B1 Te1 Ru1 103.24(16) . . ?
Mo2 Te1 Ru1 67.105(15) . . ?
B1 Te1 Mo1 48.61(17) . . ?
Mo2 Te1 Mo1 60.010(13) . . ?
Ru1 Te1 Mo1 59.215(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C4 -171.9(6) . . . . ?
Mo1 C2 C3 C4 64.4(4) . . . . ?
C6 C2 C3 C7 173.2(5) . . . . ?
C1 C2 C3 C7 1.7(9) . . . . ?
Mo1 C2 C3 C7 -122.0(6) . . . . ?
C6 C2 C3 Mo1 -64.8(4) . . . . ?
C1 C2 C3 Mo1 123.7(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C7 C3 C4 C5 -174.2(5) . . . . ?
Mo1 C3 C4 C5 62.5(4) . . . . ?
C2 C3 C4 C8 169.3(5) . . . . ?
C7 C3 C4 C8 -4.2(9) . . . . ?
Mo1 C3 C4 C8 -127.5(6) . . . . ?
C2 C3 C4 Mo1 -63.3(4) . . . . ?
C7 C3 C4 Mo1 123.3(6) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C8 C4 C5 C6 -168.5(5) . . . . ?
Mo1 C4 C5 C6 64.8(4) . . . . ?
C3 C4 C5 C9 173.9(5) . . . . ?
C8 C4 C5 C9 3.8(9) . . . . ?
Mo1 C4 C5 C9 -122.8(6) . . . . ?
C3 C4 C5 Mo1 -63.3(4) . . . . ?
C8 C4 C5 Mo1 126.7(6) . . . . ?
C3 C2 C6 C5 1.3(6) . . . . ?
C1 C2 C6 C5 172.9(6) . . . . ?
Mo1 C2 C6 C5 -64.2(4) . . . . ?
C3 C2 C6 C10 -172.9(5) . . . . ?
C1 C2 C6 C10 -1.4(9) . . . . ?
Mo1 C2 C6 C10 121.6(5) . . . . ?
C3 C2 C6 Mo1 65.5(4) . . . . ?
C1 C2 C6 Mo1 -122.9(6) . . . . ?
C4 C5 C6 C2 -1.8(6) . . . . ?
C9 C5 C6 C2 -174.2(5) . . . . ?
Mo1 C5 C6 C2 64.2(4) . . . . ?
C4 C5 C6 C10 172.4(5) . . . . ?
C9 C5 C6 C10 -0.1(9) . . . . ?
Mo1 C5 C6 C10 -121.7(6) . . . . ?
C4 C5 C6 Mo1 -65.9(4) . . . . ?
C9 C5 C6 Mo1 121.6(6) . . . . ?
C16 C12 C13 C14 -0.7(6) . . . . ?
C11 C12 C13 C14 174.6(6) . . . . ?
Mo2 C12 C13 C14 -65.3(4) . . . . ?
C16 C12 C13 C17 -173.2(5) . . . . ?
C11 C12 C13 C17 2.1(9) . . . . ?
Mo2 C12 C13 C17 122.2(6) . . . . ?
C16 C12 C13 Mo2 64.6(4) . . . . ?
C11 C12 C13 Mo2 -120.1(6) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C17 C13 C14 C15 173.1(5) . . . . ?
Mo2 C13 C14 C15 -63.5(4) . . . . ?
C12 C13 C14 C18 -173.5(5) . . . . ?
C17 C13 C14 C18 -1.0(9) . . . . ?
Mo2 C13 C14 C18 122.3(6) . . . . ?
C12 C13 C14 Mo2 64.2(4) . . . . ?
C17 C13 C14 Mo2 -123.3(5) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C18 C14 C15 C16 174.1(5) . . . . ?
Mo2 C14 C15 C16 -63.3(4) . . . . ?
C13 C14 C15 C19 -175.0(5) . . . . ?
C18 C14 C15 C19 -0.7(9) . . . . ?
Mo2 C14 C15 C19 121.9(5) . . . . ?
C13 C14 C15 Mo2 63.0(4) . . . . ?
C18 C14 C15 Mo2 -122.6(5) . . . . ?
C14 C15 C16 C12 -0.1(6) . . . . ?
C19 C15 C16 C12 174.6(5) . . . . ?
Mo2 C15 C16 C12 -64.2(4) . . . . ?
C14 C15 C16 C20 -170.7(5) . . . . ?
C19 C15 C16 C20 4.0(9) . . . . ?
Mo2 C15 C16 C20 125.2(6) . . . . ?
C14 C15 C16 Mo2 64.0(4) . . . . ?
C19 C15 C16 Mo2 -121.3(5) . . . . ?
C13 C12 C16 C15 0.5(6) . . . . ?
C11 C12 C16 C15 -174.8(6) . . . . ?
Mo2 C12 C16 C15 64.9(4) . . . . ?
C13 C12 C16 C20 171.0(5) . . . . ?
C11 C12 C16 C20 -4.4(9) . . . . ?
Mo2 C12 C16 C20 -124.6(6) . . . . ?
C13 C12 C16 Mo2 -64.4(4) . . . . ?
C11 C12 C16 Mo2 120.3(6) . . . . ?
Mo1 B1 B2 B3 20.4(5) . . . . ?
Te1 B1 B2 B3 -42.9(7) . . . . ?
Mo2 B1 B2 B3 -61.6(4) . . . . ?
Mo1 B1 B2 Mo2 82.00(18) . . . . ?
Te1 B1 B2 Mo2 18.7(4) . . . . ?
Te1 B1 B2 Mo1 -63.3(4) . . . . ?
Mo2 B1 B2 Mo1 -82.00(18) . . . . ?
B1 B2 B3 B4 44.4(7) . . . . ?
Mo2 B2 B3 B4 -19.9(4) . . . . ?
Mo1 B2 B3 B4 65.6(4) . . . . ?
B1 B2 B3 Mo1 -21.2(5) . . . . ?
Mo2 B2 B3 Mo1 -85.43(18) . . . . ?
B1 B2 B3 Mo2 64.3(5) . . . . ?
Mo1 B2 B3 Mo2 85.43(18) . . . . ?
B2 B3 B4 Mo2 19.7(4) . . . . ?
Mo1 B3 B4 Mo2 83.23(18) . . . . ?
B2 B3 B4 Ru1 -48.1(7) . . . . ?
Mo1 B3 B4 Ru1 15.5(4) . . . . ?
Mo2 B3 B4 Ru1 -67.8(4) . . . . ?
B2 B3 B4 Mo1 -63.6(4) . . . . ?
Mo2 B3 B4 Mo1 -83.23(18) . . . . ?

_refine_diff_density_max         1.419
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.110

