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

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

data_11b
_database_code_depnum_ccdc_archive 'CCDC 2336648'
loop_
_audit_author_name
_audit_author_address
'Takako Muraoka'
;Gunma University
Japan
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H47 Mo O3 P Si2), C7'
_chemical_formula_sum            'C63 H94 Mo2 O6 P2 Si4'
_chemical_formula_weight         1313.56

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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                   36.982(7)
_cell_length_b                   11.547(2)
_cell_length_c                   16.211(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.183(4)
_cell_angle_gamma                90
_cell_volume                     6814(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8153
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             2760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            53779
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.884
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7781
_reflns_number_gt                5331
_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       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0657P)²] 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         7781
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Mo Mo 0.86773(2) 0.79526(3) 0.51673(2) 0.03709(12) Uani 1 1 d . . . . .
P P 0.81458(2) 0.91195(11) 0.53196(6) 0.0492(3) Uani 1 1 d . . . . .
Si1 Si 0.88354(2) 0.60516(10) 0.60439(5) 0.0397(3) Uani 1 1 d . . . . .
Si2 Si 0.93283(3) 0.39681(11) 0.57033(6) 0.0454(3) Uani 1 1 d . . . . .
O1 O 0.79956(7) 0.6377(3) 0.46283(17) 0.0561(8) Uani 1 1 d . . . . .
O2 O 0.88382(8) 0.8789(3) 0.70183(15) 0.0625(9) Uani 1 1 d . . . . .
O3 O 0.90732(6) 0.5129(2) 0.55465(13) 0.0421(6) Uani 1 1 d . . . . .
C1 C 0.82508(10) 0.6918(4) 0.4880(2) 0.0441(10) Uani 1 1 d . . . . .
C2 C 0.87694(10) 0.8400(4) 0.6355(2) 0.0488(10) Uani 1 1 d . . . . .
C3 C 0.91738(10) 0.6224(4) 0.7058(2) 0.0483(10) Uani 1 1 d . . . . .
H3A H 0.940619 0.647682 0.693769 0.072 Uiso 1 1 calc R U . . .
H3B H 0.920442 0.549419 0.734622 0.072 Uiso 1 1 calc R U . . .
H3C H 0.908249 0.678737 0.740543 0.072 Uiso 1 1 calc R U . . .
C4 C 0.84222(9) 0.5166(4) 0.62785(19) 0.0430(10) Uani 1 1 d . . . . .
C5 C 0.82575(9) 0.4293(4) 0.5729(2) 0.0430(10) Uani 1 1 d . . . . .
C6 C 0.79730(9) 0.3610(4) 0.5938(2) 0.0479(10) Uani 1 1 d . . . . .
H6 H 0.786778 0.304343 0.556271 0.057 Uiso 1 1 calc R U . . .
C7 C 0.78435(10) 0.3749(4) 0.6684(2) 0.0543(12) Uani 1 1 d . . . . .
C8 C 0.79944(10) 0.4627(5) 0.7203(2) 0.0560(13) Uani 1 1 d . . . . .
H8 H 0.790760 0.474680 0.770083 0.067 Uiso 1 1 calc R U . . .
C9 C 0.82729(9) 0.5349(4) 0.7019(2) 0.0490(11) Uani 1 1 d . . . . .
C10 C 0.83542(10) 0.4037(4) 0.4874(2) 0.0467(10) Uani 1 1 d . . . . .
H10A H 0.813291 0.390758 0.447550 0.070 Uiso 1 1 calc R U . . .
H10B H 0.850588 0.335741 0.490924 0.070 Uiso 1 1 calc R U . . .
H10C H 0.848474 0.468272 0.469637 0.070 Uiso 1 1 calc R U . . .
C11 C 0.75396(12) 0.2982(5) 0.6896(3) 0.0703(15) Uani 1 1 d . . . . .
H11A H 0.744357 0.250983 0.641983 0.105 Uiso 1 1 calc R U . . .
H11B H 0.734672 0.345677 0.703874 0.105 Uiso 1 1 calc R U . . .
H11C H 0.763630 0.249467 0.736231 0.105 Uiso 1 1 calc R U . . .
C12 C 0.83990(11) 0.6305(4) 0.7630(2) 0.0580(12) Uani 1 1 d . . . . .
H12A H 0.861582 0.606293 0.800743 0.087 Uiso 1 1 calc R U . . .
H12B H 0.820849 0.648083 0.794341 0.087 Uiso 1 1 calc R U . . .
H12C H 0.845323 0.698224 0.733103 0.087 Uiso 1 1 calc R U . . .
C13 C 0.91367(12) 0.2906(4) 0.6371(2) 0.0580(12) Uani 1 1 d . . . . .
H13A H 0.889698 0.266794 0.609448 0.087 Uiso 1 1 calc R U . . .
H13B H 0.911889 0.325740 0.689856 0.087 Uiso 1 1 calc R U . . .
H13C H 0.929527 0.224259 0.646391 0.087 Uiso 1 1 calc R U . . .
C14 C 0.98073(11) 0.4330(5) 0.6228(3) 0.0627(13) Uani 1 1 d . . . . .
H14A H 0.980347 0.461949 0.678144 0.094 Uiso 1 1 calc R U . . .
H14B H 0.990698 0.491022 0.590762 0.094 Uiso 1 1 calc R U . . .
H14C H 0.995706 0.364683 0.626352 0.094 Uiso 1 1 calc R U . . .
C15 C 0.93508(10) 0.3322(4) 0.4656(2) 0.0498(10) Uani 1 1 d . . . . .
H15A H 0.948018 0.383844 0.434615 0.075 Uiso 1 1 calc R U . . .
H15B H 0.910619 0.320237 0.435262 0.075 Uiso 1 1 calc R U . . .
H15C H 0.947744 0.259362 0.473096 0.075 Uiso 1 1 calc R U . . .
C16 C 0.78961(11) 0.8566(5) 0.6114(3) 0.0652(14) Uani 1 1 d . . . . .
H16A H 0.784655 0.775640 0.601890 0.098 Uiso 1 1 calc R U . . .
H16B H 0.766848 0.897843 0.607988 0.098 Uiso 1 1 calc R U . . .
H16C H 0.804197 0.867304 0.666016 0.098 Uiso 1 1 calc R U . . .
C17 C 0.77834(10) 0.9258(5) 0.4404(3) 0.0666(14) Uani 1 1 d . . . . .
H17A H 0.757639 0.964941 0.455953 0.100 Uiso 1 1 calc R U . . .
H17B H 0.770981 0.850246 0.419143 0.100 Uiso 1 1 calc R U . . .
H17C H 0.787305 0.969648 0.397891 0.100 Uiso 1 1 calc R U . . .
C18 C 0.82175(14) 1.0623(5) 0.5663(3) 0.0690(14) Uani 1 1 d . . . . .
H18A H 0.840947 1.065629 0.614595 0.104 Uiso 1 1 calc R U . . .
H18B H 0.799448 1.092484 0.580447 0.104 Uiso 1 1 calc R U . . .
H18C H 0.828633 1.107644 0.521927 0.104 Uiso 1 1 calc R U . . .
C19 C 0.87538(9) 0.8355(4) 0.37868(18) 0.0415(9) Uani 1 1 d . . . . .
C20 C 0.89991(9) 0.7440(4) 0.4105(2) 0.0406(9) Uani 1 1 d . . . . .
C21 C 0.92574(8) 0.7902(4) 0.4783(2) 0.0406(10) Uani 1 1 d . . . . .
C22 C 0.91712(9) 0.9091(4) 0.4879(2) 0.0408(9) Uani 1 1 d . . . . .
C23 C 0.88603(9) 0.9371(4) 0.42557(19) 0.0401(9) Uani 1 1 d . . . . .
C24 C 0.84681(11) 0.8302(5) 0.2996(2) 0.0566(12) Uani 1 1 d . . . . .
H24A H 0.857910 0.850496 0.252387 0.085 Uiso 1 1 calc R U . . .
H24B H 0.827342 0.883607 0.303970 0.085 Uiso 1 1 calc R U . . .
H24C H 0.837032 0.753125 0.292378 0.085 Uiso 1 1 calc R U . . .
C25 C 0.90223(11) 0.6276(4) 0.3708(2) 0.0501(11) Uani 1 1 d . . . . .
H25A H 0.906523 0.569236 0.413560 0.075 Uiso 1 1 calc R U . . .
H25B H 0.922080 0.627434 0.339753 0.075 Uiso 1 1 calc R U . . .
H25C H 0.879585 0.611520 0.333514 0.075 Uiso 1 1 calc R U . . .
C26 C 0.96057(9) 0.7332(4) 0.5195(3) 0.0503(11) Uani 1 1 d . . . . .
H26A H 0.980447 0.758551 0.493016 0.075 Uiso 1 1 calc R U . . .
H26B H 0.958018 0.650700 0.514202 0.075 Uiso 1 1 calc R U . . .
H26C H 0.965628 0.753855 0.577778 0.075 Uiso 1 1 calc R U . . .
C27 C 0.93971(10) 0.9930(4) 0.5464(2) 0.0535(11) Uani 1 1 d . . . . .
H27A H 0.959738 1.020754 0.521444 0.080 Uiso 1 1 calc R U . . .
H27B H 0.949217 0.954683 0.598312 0.080 Uiso 1 1 calc R U . . .
H27C H 0.924625 1.057033 0.556964 0.080 Uiso 1 1 calc R U . . .
C28 C 0.87210(10) 1.0569(4) 0.4042(2) 0.0486(10) Uani 1 1 d . . . . .
H28A H 0.846031 1.054471 0.384909 0.073 Uiso 1 1 calc R U . . .
H28B H 0.883912 1.088025 0.360867 0.073 Uiso 1 1 calc R U . . .
H28C H 0.877427 1.105118 0.453075 0.073 Uiso 1 1 calc R U . . .
C31 C 0.0160(3) 1.0273(10) 0.7281(6) 0.040(3) Uani 0.5 1 d . . P . .
C32 C 0.0151(4) 0.8988(14) 0.7343(8) 0.046(3) Uani 0.5 1 d . . P . .
C33 C 0.0101(5) 0.8485(19) 0.7237(11) 0.078(6) Uani 0.5 1 d . . P . .
C34 C 0.0350(2) 0.9091(11) 0.6904(5) 0.061(3) Uani 0.5 1 d . . P . .
C35 C 0.0356(2) 1.0407(13) 0.6922(6) 0.054(4) Uani 0.5 1 d . . P . .
C36 C 0.0087(2) 1.0880(10) 0.7342(5) 0.041(2) Uani 0.5 1 d . . P . .
C37 C 0.0447(3) 1.0855(14) 0.6822(9) 0.070(4) Uani 0.5 1 d . . P . .


_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
Mo C2 1.964(3) . ?
Mo C1 1.968(4) . ?
Mo C20 2.336(3) . ?
Mo C21 2.338(3) . ?
Mo C19 2.351(3) . ?
Mo C22 2.363(4) . ?
Mo C23 2.383(4) . ?
Mo P 2.4313(10) . ?
Mo Si1 2.6241(12) . ?
P C17 1.823(4) . ?
P C16 1.828(4) . ?
P C18 1.828(6) . ?
Si1 O3 1.676(2) . ?
Si1 C3 1.893(3) . ?
Si1 C4 1.932(4) . ?
Si2 O3 1.633(3) . ?
Si2 C13 1.857(5) . ?
Si2 C15 1.870(4) . ?
Si2 C14 1.872(4) . ?
O1 C1 1.145(5) . ?
O2 C2 1.152(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.410(6) . ?
C4 C9 1.422(4) . ?
C5 C6 1.403(5) . ?
C5 C10 1.521(4) . ?
C6 C7 1.386(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(7) . ?
C7 C11 1.517(6) . ?
C8 C9 1.398(6) . ?
C8 H8 0.9300 . ?
C9 C12 1.502(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
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 C23 1.415(6) . ?
C19 C20 1.428(6) . ?
C19 C24 1.511(5) . ?
C20 C21 1.426(5) . ?
C20 C25 1.500(6) . ?
C21 C22 1.424(5) . ?
C21 C26 1.495(5) . ?
C22 C23 1.427(5) . ?
C22 C27 1.502(5) . ?
C23 C28 1.496(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C36 0.764(10) . ?
C31 C35 1.018(13) . ?
C31 C36 1.377(11) 2_556 ?
C31 C31 1.48(2) 2_556 ?
C31 C32 1.49(2) . ?
C31 C37 1.554(14) . ?
C31 C34 1.698(14) . ?
C31 C32 2.03(2) 2_556 ?
C32 C33 0.62(2) . ?
C32 C34 1.118(19) . ?
C32 C32 1.31(3) 2_556 ?
C32 C33 1.377(16) 2_556 ?
C32 C35 1.98(2) . ?
C33 C33 1.23(4) 2_556 ?
C33 C34 1.34(2) . ?
C34 C35 1.520(19) . ?
C35 C37 0.654(15) . ?
C35 C36 1.409(13) . ?
C36 C36 0.891(18) 2_556 ?
C36 C37 1.697(14) . ?

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 Mo C1 112.63(16) . . ?
C2 Mo C20 140.05(13) . . ?
C1 Mo C20 99.38(14) . . ?
C2 Mo C21 105.05(13) . . ?
C1 Mo C21 131.02(14) . . ?
C20 Mo C21 35.52(11) . . ?
C2 Mo C19 148.43(18) . . ?
C1 Mo C19 96.93(13) . . ?
C20 Mo C19 35.47(14) . . ?
C21 Mo C19 58.71(12) . . ?
C2 Mo C22 92.38(15) . . ?
C1 Mo C22 154.95(12) . . ?
C20 Mo C22 58.85(13) . . ?
C21 Mo C22 35.26(13) . . ?
C19 Mo C22 58.30(11) . . ?
C2 Mo C23 114.10(17) . . ?
C1 Mo C23 125.02(13) . . ?
C20 Mo C23 58.61(14) . . ?
C21 Mo C23 58.48(13) . . ?
C19 Mo C23 34.79(13) . . ?
C22 Mo C23 34.99(11) . . ?
C2 Mo P 75.99(10) . . ?
C1 Mo P 74.46(12) . . ?
C20 Mo P 137.87(10) . . ?
C21 Mo P 146.84(11) . . ?
C19 Mo P 102.87(10) . . ?
C22 Mo P 112.26(10) . . ?
C23 Mo P 90.31(9) . . ?
C2 Mo Si1 72.88(14) . . ?
C1 Mo Si1 73.32(11) . . ?
C20 Mo Si1 95.37(11) . . ?
C21 Mo Si1 89.80(10) . . ?
C19 Mo Si1 128.89(11) . . ?
C22 Mo Si1 117.80(10) . . ?
C23 Mo Si1 148.24(8) . . ?
P Mo Si1 121.02(3) . . ?
C17 P C16 102.4(2) . . ?
C17 P C18 102.2(2) . . ?
C16 P C18 100.5(2) . . ?
C17 P Mo 117.22(16) . . ?
C16 P Mo 113.34(15) . . ?
C18 P Mo 118.74(15) . . ?
O3 Si1 C3 99.32(14) . . ?
O3 Si1 C4 104.99(16) . . ?
C3 Si1 C4 108.01(16) . . ?
O3 Si1 Mo 110.91(10) . . ?
C3 Si1 Mo 115.63(15) . . ?
C4 Si1 Mo 116.19(11) . . ?
O3 Si2 C13 111.31(15) . . ?
O3 Si2 C15 107.65(16) . . ?
C13 Si2 C15 110.4(2) . . ?
O3 Si2 C14 111.20(19) . . ?
C13 Si2 C14 108.1(2) . . ?
C15 Si2 C14 108.14(18) . . ?
Si2 O3 Si1 141.70(15) . . ?
O1 C1 Mo 172.4(3) . . ?
O2 C2 Mo 171.6(4) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 116.8(3) . . ?
C5 C4 Si1 121.5(2) . . ?
C9 C4 Si1 121.7(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 C10 114.7(4) . . ?
C4 C5 C10 124.7(3) . . ?
C7 C6 C5 122.3(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C6 117.1(4) . . ?
C8 C7 C11 122.0(4) . . ?
C6 C7 C11 120.9(5) . . ?
C7 C8 C9 123.0(3) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C4 120.2(4) . . ?
C8 C9 C12 116.8(3) . . ?
C4 C9 C12 123.0(4) . . ?
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 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P C16 H16A 109.5 . . ?
P C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P C17 H17A 109.5 . . ?
P C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P C18 H18A 109.5 . . ?
P C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 108.7(3) . . ?
C23 C19 C24 125.1(4) . . ?
C20 C19 C24 125.5(4) . . ?
C23 C19 Mo 73.82(18) . . ?
C20 C19 Mo 71.70(18) . . ?
C24 C19 Mo 128.0(2) . . ?
C21 C20 C19 107.3(4) . . ?
C21 C20 C25 125.8(4) . . ?
C19 C20 C25 126.1(3) . . ?
C21 C20 Mo 72.31(17) . . ?
C19 C20 Mo 72.83(17) . . ?
C25 C20 Mo 128.2(3) . . ?
C22 C21 C20 108.2(3) . . ?
C22 C21 C26 124.5(3) . . ?
C20 C21 C26 125.9(4) . . ?
C22 C21 Mo 73.33(18) . . ?
C20 C21 Mo 72.17(17) . . ?
C26 C21 Mo 130.6(3) . . ?
C21 C22 C23 108.0(3) . . ?
C21 C22 C27 125.5(3) . . ?
C23 C22 C27 126.2(4) . . ?
C21 C22 Mo 71.4(2) . . ?
C23 C22 Mo 73.2(2) . . ?
C27 C22 Mo 126.6(2) . . ?
C19 C23 C22 107.8(3) . . ?
C19 C23 C28 126.2(3) . . ?
C22 C23 C28 125.1(4) . . ?
C19 C23 Mo 71.4(2) . . ?
C22 C23 Mo 71.8(2) . . ?
C28 C23 Mo 131.0(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C35 103.7(18) . . ?
C36 C31 C36 36.7(11) . 2_556 ?
C35 C31 C36 140.4(12) . 2_556 ?
C36 C31 C31 67.0(14) . 2_556 ?
C35 C31 C31 169.0(11) . 2_556 ?
C36 C31 C31 30.7(5) 2_556 2_556 ?
C36 C31 C32 153.4(18) . . ?
C35 C31 C32 102.6(14) . . ?
C36 C31 C32 117.0(10) 2_556 . ?
C31 C31 C32 86.5(7) 2_556 . ?
C36 C31 C37 87.2(16) . . ?
C35 C31 C37 17.1(13) . . ?
C36 C31 C37 123.7(10) 2_556 . ?
C31 C31 C37 154.1(7) 2_556 . ?
C32 C31 C37 119.3(11) . . ?
C36 C31 C34 164.3(16) . . ?
C35 C31 C34 62.3(11) . . ?
C36 C31 C34 156.7(9) 2_556 . ?
C31 C31 C34 126.1(6) 2_556 . ?
C32 C31 C34 40.4(8) . . ?
C37 C31 C34 79.3(8) . . ?
C36 C31 C32 113.6(15) . 2_556 ?
C35 C31 C32 141.2(14) . 2_556 ?
C36 C31 C32 77.6(8) 2_556 2_556 ?
C31 C31 C32 46.9(5) 2_556 2_556 ?
C32 C31 C32 39.8(10) . 2_556 ?
C37 C31 C32 158.3(10) . 2_556 ?
C34 C31 C32 79.3(7) . 2_556 ?
C33 C32 C34 97(3) . . ?
C33 C32 C32 83(3) . 2_556 ?
C34 C32 C32 162.4(18) . 2_556 ?
C33 C32 C33 63(4) . 2_556 ?
C34 C32 C33 160.1(19) . 2_556 ?
C32 C32 C33 26.7(9) 2_556 2_556 ?
C33 C32 C31 157(4) . . ?
C34 C32 C31 80.0(12) . . ?
C32 C32 C31 93.3(7) 2_556 . ?
C33 C32 C31 118.6(14) 2_556 . ?
C33 C32 C35 142(3) . . ?
C34 C32 C35 49.9(10) . . ?
C32 C32 C35 122.7(7) 2_556 . ?
C33 C32 C35 148.7(15) 2_556 . ?
C31 C32 C35 30.2(6) . . ?
C33 C32 C31 127(4) . 2_556 ?
C34 C32 C31 125.7(14) . 2_556 ?
C32 C32 C31 46.9(5) 2_556 2_556 ?
C33 C32 C31 72.0(10) 2_556 2_556 ?
C31 C32 C31 46.7(8) . 2_556 ?
C35 C32 C31 76.7(7) . 2_556 ?
C32 C33 C33 90(3) . 2_556 ?
C32 C33 C34 56(3) . . ?
C33 C33 C34 145.4(9) 2_556 . ?
C32 C33 C32 70(4) . 2_556 ?
C33 C33 C32 26.9(9) 2_556 2_556 ?
C34 C33 C32 123.5(19) . 2_556 ?
C32 C34 C33 27.5(10) . . ?
C32 C34 C35 95.8(11) . . ?
C33 C34 C35 121.4(11) . . ?
C32 C34 C31 59.6(10) . . ?
C33 C34 C31 85.2(10) . . ?
C35 C34 C31 36.3(5) . . ?
C37 C35 C31 136(3) . . ?
C37 C35 C36 105(3) . . ?
C31 C35 C36 31.8(7) . . ?
C37 C35 C34 142(2) . . ?
C31 C35 C34 81.4(12) . . ?
C36 C35 C34 112.9(10) . . ?
C37 C35 C32 171(2) . . ?
C31 C35 C32 47.3(10) . . ?
C36 C35 C32 79.0(9) . . ?
C34 C35 C32 34.2(7) . . ?
C31 C36 C36 112.4(13) . 2_556 ?
C31 C36 C31 82.3(18) . 2_556 ?
C36 C36 C31 30.8(5) 2_556 2_556 ?
C31 C36 C35 44.6(12) . . ?
C36 C36 C35 157.0(8) 2_556 . ?
C31 C36 C35 126.6(12) 2_556 . ?
C31 C36 C37 66.1(14) . . ?
C36 C36 C37 174.8(15) 2_556 . ?
C31 C36 C37 148.4(10) 2_556 . ?
C35 C36 C37 21.9(9) . . ?
C35 C37 C31 27.3(17) . . ?
C35 C37 C36 53.4(18) . . ?
C31 C37 C36 26.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 Si2 O3 Si1 41.5(3) . . . . ?
C15 Si2 O3 Si1 162.6(3) . . . . ?
C14 Si2 O3 Si1 -79.1(3) . . . . ?
C3 Si1 O3 Si2 42.4(3) . . . . ?
C4 Si1 O3 Si2 -69.2(3) . . . . ?
Mo Si1 O3 Si2 164.6(2) . . . . ?
C9 C4 C5 C6 -3.2(5) . . . . ?
Si1 C4 C5 C6 175.9(3) . . . . ?
C9 C4 C5 C10 174.4(3) . . . . ?
Si1 C4 C5 C10 -6.6(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C10 C5 C6 C7 -178.3(3) . . . . ?
C5 C6 C7 C8 2.8(6) . . . . ?
C5 C6 C7 C11 -179.0(4) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C11 C7 C8 C9 -179.6(4) . . . . ?
C7 C8 C9 C4 -2.3(6) . . . . ?
C7 C8 C9 C12 177.4(4) . . . . ?
C5 C4 C9 C8 4.5(5) . . . . ?
Si1 C4 C9 C8 -174.6(3) . . . . ?
C5 C4 C9 C12 -175.1(3) . . . . ?
Si1 C4 C9 C12 5.8(5) . . . . ?
C23 C19 C20 C21 0.5(3) . . . . ?
C24 C19 C20 C21 171.4(3) . . . . ?
Mo C19 C20 C21 -64.6(2) . . . . ?
C23 C19 C20 C25 -169.7(3) . . . . ?
C24 C19 C20 C25 1.1(5) . . . . ?
Mo C19 C20 C25 125.2(3) . . . . ?
C23 C19 C20 Mo 65.1(2) . . . . ?
C24 C19 C20 Mo -124.1(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C25 C20 C21 C22 170.2(3) . . . . ?
Mo C20 C21 C22 -65.0(2) . . . . ?
C19 C20 C21 C26 -167.4(3) . . . . ?
C25 C20 C21 C26 2.8(6) . . . . ?
Mo C20 C21 C26 127.7(4) . . . . ?
C19 C20 C21 Mo 64.9(2) . . . . ?
C25 C20 C21 Mo -124.8(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C26 C21 C22 C23 167.2(3) . . . . ?
Mo C21 C22 C23 -64.6(2) . . . . ?
C20 C21 C22 C27 -173.6(3) . . . . ?
C26 C21 C22 C27 -6.0(6) . . . . ?
Mo C21 C22 C27 122.2(4) . . . . ?
C20 C21 C22 Mo 64.2(2) . . . . ?
C26 C21 C22 Mo -128.2(3) . . . . ?
C20 C19 C23 C22 -0.7(3) . . . . ?
C24 C19 C23 C22 -171.7(3) . . . . ?
Mo C19 C23 C22 62.9(2) . . . . ?
C20 C19 C23 C28 168.7(3) . . . . ?
C24 C19 C23 C28 -2.3(5) . . . . ?
Mo C19 C23 C28 -127.7(3) . . . . ?
C20 C19 C23 Mo -63.7(2) . . . . ?
C24 C19 C23 Mo 125.4(3) . . . . ?
C21 C22 C23 C19 0.7(4) . . . . ?
C27 C22 C23 C19 173.8(3) . . . . ?
Mo C22 C23 C19 -62.7(2) . . . . ?
C21 C22 C23 C28 -168.9(3) . . . . ?
C27 C22 C23 C28 4.3(5) . . . . ?
Mo C22 C23 C28 127.7(3) . . . . ?
C21 C22 C23 Mo 63.4(2) . . . . ?
C27 C22 C23 Mo -123.5(3) . . . . ?
C36 C31 C32 C33 82(11) . . . . ?
C35 C31 C32 C33 -88(10) . . . . ?
C36 C31 C32 C33 89(10) 2_556 . . . ?
C31 C31 C32 C33 85(10) 2_556 . . . ?
C37 C31 C32 C33 -92(10) . . . . ?
C34 C31 C32 C33 -84(10) . . . . ?
C32 C31 C32 C33 80(10) 2_556 . . . ?
C36 C31 C32 C34 166(3) . . . . ?
C35 C31 C32 C34 -4.5(11) . . . . ?
C36 C31 C32 C34 172.9(8) 2_556 . . . ?
C31 C31 C32 C34 169.2(10) 2_556 . . . ?
C37 C31 C32 C34 -8.5(12) . . . . ?
C32 C31 C32 C34 163.6(17) 2_556 . . . ?
C36 C31 C32 C32 2(4) . . . 2_556 ?
C35 C31 C32 C32 -168.1(13) . . . 2_556 ?
C36 C31 C32 C32 9.3(15) 2_556 . . 2_556 ?
C31 C31 C32 C32 5.6(13) 2_556 . . 2_556 ?
C37 C31 C32 C32 -172.1(12) . . . 2_556 ?
C34 C31 C32 C32 -163.6(17) . . . 2_556 ?
C36 C31 C32 C33 -6(4) . . . 2_556 ?
C35 C31 C32 C33 -177.0(9) . . . 2_556 ?
C36 C31 C32 C33 0.4(10) 2_556 . . 2_556 ?
C31 C31 C32 C33 -3.3(11) 2_556 . . 2_556 ?
C37 C31 C32 C33 179.0(9) . . . 2_556 ?
C34 C31 C32 C33 -172.5(11) . . . 2_556 ?
C32 C31 C32 C33 -8.9(11) 2_556 . . 2_556 ?
C36 C31 C32 C35 171(4) . . . . ?
C36 C31 C32 C35 177.4(12) 2_556 . . . ?
C31 C31 C32 C35 173.7(14) 2_556 . . . ?
C37 C31 C32 C35 -4.0(10) . . . . ?
C34 C31 C32 C35 4.5(11) . . . . ?
C32 C31 C32 C35 168.1(13) 2_556 . . . ?
C36 C31 C32 C31 -3(3) . . . 2_556 ?
C35 C31 C32 C31 -173.7(14) . . . 2_556 ?
C36 C31 C32 C31 3.7(5) 2_556 . . 2_556 ?
C37 C31 C32 C31 -177.7(14) . . . 2_556 ?
C34 C31 C32 C31 -169.2(10) . . . 2_556 ?
C32 C31 C32 C31 -5.6(13) 2_556 . . 2_556 ?
C34 C32 C33 C33 178.6(9) . . . 2_556 ?
C32 C32 C33 C33 -19.1(19) 2_556 . . 2_556 ?
C31 C32 C33 C33 -101(9) . . . 2_556 ?
C35 C32 C33 C33 -156(4) . . . 2_556 ?
C31 C32 C33 C33 -35(4) 2_556 . . 2_556 ?
C32 C32 C33 C34 162.2(18) 2_556 . . . ?
C33 C32 C33 C34 -178.6(9) 2_556 . . . ?
C31 C32 C33 C34 80(9) . . . . ?
C35 C32 C33 C34 26(4) . . . . ?
C31 C32 C33 C34 146(4) 2_556 . . . ?
C34 C32 C33 C32 -162.2(18) . . . 2_556 ?
C33 C32 C33 C32 19.1(19) 2_556 . . 2_556 ?
C31 C32 C33 C32 -82(9) . . . 2_556 ?
C35 C32 C33 C32 -137(5) . . . 2_556 ?
C31 C32 C33 C32 -16(2) 2_556 . . 2_556 ?
C32 C32 C34 C33 -88(5) 2_556 . . . ?
C33 C32 C34 C33 4(2) 2_556 . . . ?
C31 C32 C34 C33 -157(4) . . . . ?
C35 C32 C34 C33 -160(3) . . . . ?
C31 C32 C34 C33 -147(4) 2_556 . . . ?
C33 C32 C34 C35 160(3) . . . . ?
C32 C32 C34 C35 72(3) 2_556 . . . ?
C33 C32 C34 C35 163(3) 2_556 . . . ?
C31 C32 C34 C35 3.0(7) . . . . ?
C31 C32 C34 C35 12.6(12) 2_556 . . . ?
C33 C32 C34 C31 157(4) . . . . ?
C32 C32 C34 C31 69(3) 2_556 . . . ?
C33 C32 C34 C31 160(4) 2_556 . . . ?
C35 C32 C34 C31 -3.0(7) . . . . ?
C31 C32 C34 C31 9.7(9) 2_556 . . . ?
C33 C33 C34 C32 -2.4(16) 2_556 . . . ?
C32 C33 C34 C32 20(3) 2_556 . . . ?
C32 C33 C34 C35 -24(4) . . . . ?
C33 C33 C34 C35 -26(4) 2_556 . . . ?
C32 C33 C34 C35 -3.8(18) 2_556 . . . ?
C32 C33 C34 C31 -20(3) . . . . ?
C33 C33 C34 C31 -22(4) 2_556 . . . ?
C32 C33 C34 C31 0.1(12) 2_556 . . . ?
C36 C31 C34 C32 -157(6) . . . . ?
C35 C31 C34 C32 175.0(12) . . . . ?
C36 C31 C34 C32 -16.3(17) 2_556 . . . ?
C31 C31 C34 C32 -13.4(13) 2_556 . . . ?
C37 C31 C34 C32 172.4(11) . . . . ?
C32 C31 C34 C32 -10.6(11) 2_556 . . . ?
C36 C31 C34 C33 -146(6) . . . . ?
C35 C31 C34 C33 -174.4(12) . . . . ?
C36 C31 C34 C33 -5.7(19) 2_556 . . . ?
C31 C31 C34 C33 -2.8(14) 2_556 . . . ?
C32 C31 C34 C33 10.6(14) . . . . ?
C37 C31 C34 C33 -177.0(11) . . . . ?
C32 C31 C34 C33 0.0(7) 2_556 . . . ?
C36 C31 C34 C35 28(6) . . . . ?
C36 C31 C34 C35 168.7(19) 2_556 . . . ?
C31 C31 C34 C35 171.6(16) 2_556 . . . ?
C32 C31 C34 C35 -175.0(12) . . . . ?
C37 C31 C34 C35 -2.6(10) . . . . ?
C32 C31 C34 C35 174.4(9) 2_556 . . . ?
C36 C31 C35 C37 16(4) . . . . ?
C36 C31 C35 C37 16(4) 2_556 . . . ?
C31 C31 C35 C37 47(8) 2_556 . . . ?
C32 C31 C35 C37 -168(3) . . . . ?
C34 C31 C35 C37 -171(3) . . . . ?
C32 C31 C35 C37 180(3) 2_556 . . . ?
C36 C31 C35 C36 -0.6(12) 2_556 . . . ?
C31 C31 C35 C36 31(6) 2_556 . . . ?
C32 C31 C35 C36 175.7(19) . . . . ?
C37 C31 C35 C36 -16(4) . . . . ?
C34 C31 C35 C36 172.4(14) . . . . ?
C32 C31 C35 C36 164(2) 2_556 . . . ?
C36 C31 C35 C34 -172.4(14) . . . . ?
C36 C31 C35 C34 -173.0(12) 2_556 . . . ?
C31 C31 C35 C34 -142(7) 2_556 . . . ?
C32 C31 C35 C34 3.3(8) . . . . ?
C37 C31 C35 C34 171(3) . . . . ?
C32 C31 C35 C34 -8.9(15) 2_556 . . . ?
C36 C31 C35 C32 -175.7(19) . . . . ?
C36 C31 C35 C32 -176.3(17) 2_556 . . . ?
C31 C31 C35 C32 -145(7) 2_556 . . . ?
C37 C31 C35 C32 168(3) . . . . ?
C34 C31 C35 C32 -3.3(8) . . . . ?
C32 C31 C35 C32 -12.2(13) 2_556 . . . ?
C32 C34 C35 C37 166(3) . . . . ?
C33 C34 C35 C37 177(3) . . . . ?
C31 C34 C35 C37 170(4) . . . . ?
C32 C34 C35 C31 -4.3(11) . . . . ?
C33 C34 C35 C31 6.5(13) . . . . ?
C32 C34 C35 C36 -8.7(11) . . . . ?
C33 C34 C35 C36 2.2(14) . . . . ?
C31 C34 C35 C36 -4.3(8) . . . . ?
C33 C34 C35 C32 10.9(15) . . . . ?
C31 C34 C35 C32 4.3(11) . . . . ?
C35 C31 C36 C36 -179.3(13) . . . 2_556 ?
C31 C31 C36 C36 6.8(17) 2_556 . . 2_556 ?
C32 C31 C36 C36 10(5) . . . 2_556 ?
C37 C31 C36 C36 -174.6(16) . . . 2_556 ?
C34 C31 C36 C36 155(5) . . . 2_556 ?
C32 C31 C36 C36 12(2) 2_556 . . 2_556 ?
C35 C31 C36 C31 173.9(12) . . . 2_556 ?
C36 C31 C36 C31 -6.8(18) 2_556 . . 2_556 ?
C32 C31 C36 C31 3(3) . . . 2_556 ?
C37 C31 C36 C31 178.7(9) . . . 2_556 ?
C34 C31 C36 C31 148(6) . . . 2_556 ?
C32 C31 C36 C31 5.1(8) 2_556 . . 2_556 ?
C36 C31 C36 C35 179.3(13) 2_556 . . . ?
C31 C31 C36 C35 -173.9(12) 2_556 . . . ?
C32 C31 C36 C35 -171(4) . . . . ?
C37 C31 C36 C35 4.7(11) . . . . ?
C34 C31 C36 C35 -26(5) . . . . ?
C32 C31 C36 C35 -168.8(17) 2_556 . . . ?
C35 C31 C36 C37 -4.7(11) . . . . ?
C36 C31 C36 C37 174.6(16) 2_556 . . . ?
C31 C31 C36 C37 -178.7(9) 2_556 . . . ?
C32 C31 C36 C37 -175(4) . . . . ?
C34 C31 C36 C37 -30(6) . . . . ?
C32 C31 C36 C37 -173.5(12) 2_556 . . . ?
C37 C35 C36 C31 -168(3) . . . . ?
C34 C35 C36 C31 8.2(16) . . . . ?
C32 C35 C36 C31 3.2(14) . . . . ?
C37 C35 C36 C36 -167(4) . . . 2_556 ?
C31 C35 C36 C36 2(3) . . . 2_556 ?
C34 C35 C36 C36 10(4) . . . 2_556 ?
C32 C35 C36 C36 5(4) . . . 2_556 ?
C37 C35 C36 C31 -175.8(18) . . . 2_556 ?
C31 C35 C36 C31 -7.5(16) . . . 2_556 ?
C34 C35 C36 C31 0.7(11) . . . 2_556 ?
C32 C35 C36 C31 -4.3(8) . . . 2_556 ?
C31 C35 C36 C37 168(3) . . . . ?
C34 C35 C36 C37 176(2) . . . . ?
C32 C35 C36 C37 172(2) . . . . ?
C36 C35 C37 C31 9(2) . . . . ?
C34 C35 C37 C31 -166(5) . . . . ?
C31 C35 C37 C36 -9(2) . . . . ?
C34 C35 C37 C36 -175(4) . . . . ?
C36 C31 C37 C35 -164(4) . . . . ?
C36 C31 C37 C35 -168(3) 2_556 . . . ?
C31 C31 C37 C35 -161(4) 2_556 . . . ?
C32 C31 C37 C35 13(3) . . . . ?
C34 C31 C37 C35 8(3) . . . . ?
C32 C31 C37 C35 0(4) 2_556 . . . ?
C35 C31 C37 C36 164(4) . . . . ?
C36 C31 C37 C36 -3.9(12) 2_556 . . . ?
C31 C31 C37 C36 2.8(18) 2_556 . . . ?
C32 C31 C37 C36 177.6(18) . . . . ?
C34 C31 C37 C36 172.0(14) . . . . ?
C32 C31 C37 C36 164(3) 2_556 . . . ?
C31 C36 C37 C35 9(2) . . . . ?
C31 C36 C37 C35 6(3) 2_556 . . . ?
C31 C36 C37 C31 -2.5(16) 2_556 . . . ?
C35 C36 C37 C31 -9(2) . . . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 2336649'
loop_
_audit_author_name
_audit_author_address
'Takako Muraoka'
;Gunma University
Japan
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H38 Mo O2 Si2'
_chemical_formula_sum            'C25 H38 Mo O2 Si2'
_chemical_formula_weight         522.67

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      orthorombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P c a b'
_space_group_name_Hall           '-P 2bc 2ac'

_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+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   15.221(2)
_cell_length_b                   16.815(2)
_cell_length_c                   20.546(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5258.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14814
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   
;
   ?
;
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            86685
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6023
_reflns_number_gt                5314
_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       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SIR-2019 (Burla et al., 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0255P)²+3.5191P] 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         6023
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Mo Mo 0.23337(2) 0.09153(2) 0.17092(2) 0.01405(6) Uani 1 1 d . . . . .
Si1 Si 0.33218(4) 0.19454(3) 0.14561(2) 0.01977(11) Uani 1 1 d . . . . .
Si2 Si 0.17958(4) 0.08235(3) 0.29191(2) 0.01850(11) Uani 1 1 d . . . . .
O1 O 0.13294(12) 0.24711(9) 0.20812(7) 0.0382(4) Uani 1 1 d . . . . .
O2 O 0.39116(10) 0.08022(10) 0.26744(7) 0.0333(3) Uani 1 1 d . . . . .
C1 C 0.17233(14) 0.18970(11) 0.19577(8) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.33150(13) 0.08619(11) 0.23222(8) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.37386(19) 0.27082(14) 0.20425(10) 0.0403(6) Uani 1 1 d . . . . .
H3A H 0.435731 0.263263 0.210889 0.060 Uiso 1 1 calc R U . . .
H3B H 0.343640 0.265323 0.245015 0.060 Uiso 1 1 calc R U . . .
H3C H 0.363601 0.323036 0.186944 0.060 Uiso 1 1 calc R U . . .
C4 C 0.39333(12) 0.21807(11) 0.06825(8) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.36028(13) 0.27494(11) 0.02432(8) 0.0196(4) Uani 1 1 d . . . . .
C6 C 0.40722(13) 0.29263(11) -0.03220(8) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.385385 0.330711 -0.060764 0.026 Uiso 1 1 calc R U . . .
C7 C 0.48588(13) 0.25459(11) -0.04674(8) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.51831(13) 0.19902(11) -0.00277(9) 0.0221(4) Uani 1 1 d . . . . .
H8 H 0.570834 0.173133 -0.012037 0.027 Uiso 1 1 calc R U . . .
C9 C 0.47415(12) 0.18107(11) 0.05485(8) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.27550(14) 0.31871(14) 0.03834(11) 0.0315(5) Uani 1 1 d . . . . .
H10A H 0.286748 0.361397 0.068230 0.047 Uiso 1 1 calc R U . . .
H10B H 0.233767 0.282600 0.057162 0.047 Uiso 1 1 calc R U . . .
H10C H 0.252197 0.339893 -0.001462 0.047 Uiso 1 1 calc R U . . .
C11 C 0.53571(16) 0.27366(14) -0.10871(10) 0.0332(5) Uani 1 1 d . . . . .
H11A H 0.594018 0.252152 -0.105963 0.050 Uiso 1 1 calc R U . . .
H11B H 0.538930 0.330285 -0.114173 0.050 Uiso 1 1 calc R U . . .
H11C H 0.505734 0.250610 -0.145240 0.050 Uiso 1 1 calc R U . . .
C12 C 0.51525(14) 0.12365(13) 0.10283(10) 0.0277(4) Uani 1 1 d . . . . .
H12A H 0.551364 0.086246 0.079801 0.042 Uiso 1 1 calc R U . . .
H12B H 0.469767 0.095677 0.125715 0.042 Uiso 1 1 calc R U . . .
H12C H 0.550644 0.152641 0.133362 0.042 Uiso 1 1 calc R U . . .
C13 C 0.05580(15) 0.08043(13) 0.30041(10) 0.0302(5) Uani 1 1 d . . . . .
H13A H 0.040350 0.080785 0.345707 0.045 Uiso 1 1 calc R U . . .
H13B H 0.033068 0.033163 0.280334 0.045 Uiso 1 1 calc R U . . .
H13C H 0.031203 0.126373 0.279496 0.045 Uiso 1 1 calc R U . . .
C14 C 0.21467(16) 0.16889(13) 0.34475(9) 0.0290(5) Uani 1 1 d . . . . .
H14A H 0.192063 0.217483 0.326831 0.044 Uiso 1 1 calc R U . . .
H14B H 0.277654 0.171360 0.346231 0.044 Uiso 1 1 calc R U . . .
H14C H 0.192107 0.161724 0.387982 0.044 Uiso 1 1 calc R U . . .
C15 C 0.22282(16) -0.00812(14) 0.33704(9) 0.0318(5) Uani 1 1 d . . . . .
H15A H 0.285491 -0.004238 0.341205 0.048 Uiso 1 1 calc R U . . .
H15B H 0.208118 -0.055390 0.313210 0.048 Uiso 1 1 calc R U . . .
H15C H 0.196697 -0.010462 0.379529 0.048 Uiso 1 1 calc R U . . .
C16 C 0.25946(12) 0.01397(12) 0.07654(8) 0.0205(4) Uani 1 1 d . . . . .
C17 C 0.18074(14) 0.05795(12) 0.06628(8) 0.0241(4) Uani 1 1 d . . . . .
C18 C 0.11675(13) 0.03106(12) 0.11198(9) 0.0254(4) Uani 1 1 d . . . . .
C19 C 0.15627(13) -0.03006(11) 0.15072(8) 0.0218(4) Uani 1 1 d . . . . .
C20 C 0.24431(13) -0.03947(11) 0.12929(8) 0.0197(4) Uani 1 1 d . . . . .
C21 C 0.33860(15) 0.01374(13) 0.03279(10) 0.0333(5) Uani 1 1 d . . . . .
H21A H 0.328787 -0.022076 -0.002860 0.050 Uiso 1 1 calc R U . . .
H21B H 0.389162 -0.003261 0.057007 0.050 Uiso 1 1 calc R U . . .
H21C H 0.348390 0.066410 0.016286 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1643(2) 0.11396(15) 0.01050(10) 0.0466(7) Uani 1 1 d . . . . .
H22A H 0.144284 0.084376 -0.026598 0.070 Uiso 1 1 calc R U . . .
H22B H 0.217845 0.141159 -0.000283 0.070 Uiso 1 1 calc R U . . .
H22C H 0.120415 0.152081 0.022787 0.070 Uiso 1 1 calc R U . . .
C23 C 0.02140(16) 0.05491(18) 0.11327(13) 0.0474(7) Uani 1 1 d . . . . .
H23A H 0.015944 0.109548 0.100324 0.071 Uiso 1 1 calc R U . . .
H23B H -0.001315 0.048475 0.156539 0.071 Uiso 1 1 calc R U . . .
H23C H -0.011211 0.021921 0.083767 0.071 Uiso 1 1 calc R U . . .
C24 C 0.11013(18) -0.08587(13) 0.19697(11) 0.0380(6) Uani 1 1 d . . . . .
H24A H 0.107107 -0.137948 0.177959 0.057 Uiso 1 1 calc R U . . .
H24B H 0.051765 -0.066726 0.205223 0.057 Uiso 1 1 calc R U . . .
H24C H 0.142172 -0.088438 0.237164 0.057 Uiso 1 1 calc R U . . .
C25 C 0.30622(18) -0.10234(13) 0.15352(11) 0.0345(5) Uani 1 1 d . . . . .
H25A H 0.300217 -0.107544 0.199840 0.052 Uiso 1 1 calc R U . . .
H25B H 0.365489 -0.087519 0.143139 0.052 Uiso 1 1 calc R U . . .
H25C H 0.292526 -0.152164 0.133088 0.052 Uiso 1 1 calc R 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
Mo C2 1.956(2) . ?
Mo C1 1.9617(19) . ?
Mo Si1 2.3522(6) . ?
Mo C17 2.3628(17) . ?
Mo C20 2.3689(18) . ?
Mo C16 2.3704(17) . ?
Mo C18 2.3772(19) . ?
Mo C19 2.3937(19) . ?
Mo Si2 2.6217(6) . ?
Si1 C3 1.871(2) . ?
Si1 C4 1.8838(18) . ?
Si2 C13 1.892(2) . ?
Si2 C14 1.892(2) . ?
Si2 C15 1.899(2) . ?
O1 C1 1.164(2) . ?
O2 C2 1.166(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.406(3) . ?
C4 C5 1.408(2) . ?
C5 C6 1.396(2) . ?
C5 C10 1.513(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(3) . ?
C7 C11 1.516(3) . ?
C8 C9 1.394(3) . ?
C8 H8 0.9300 . ?
C9 C12 1.515(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.424(3) . ?
C16 C20 1.426(2) . ?
C16 C21 1.503(3) . ?
C17 C18 1.427(3) . ?
C17 C22 1.504(3) . ?
C18 C19 1.432(3) . ?
C18 C23 1.506(3) . ?
C19 C20 1.419(3) . ?
C19 C24 1.509(3) . ?
C20 C25 1.501(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 Mo C1 103.46(8) . . ?
C2 Mo Si1 71.81(6) . . ?
C1 Mo Si1 74.98(6) . . ?
C2 Mo C17 146.49(7) . . ?
C1 Mo C17 106.10(7) . . ?
Si1 Mo C17 101.04(5) . . ?
C2 Mo C20 97.82(7) . . ?
C1 Mo C20 155.46(8) . . ?
Si1 Mo C20 124.05(5) . . ?
C17 Mo C20 58.20(6) . . ?
C2 Mo C16 111.93(7) . . ?
C1 Mo C16 139.04(7) . . ?
Si1 Mo C16 96.73(5) . . ?
C17 Mo C16 35.01(7) . . ?
C20 Mo C16 35.03(6) . . ?
C2 Mo C18 151.48(7) . . ?
C1 Mo C18 97.98(8) . . ?
Si1 Mo C18 132.83(5) . . ?
C17 Mo C18 35.03(7) . . ?
C20 Mo C18 58.05(7) . . ?
C16 Mo C18 58.20(6) . . ?
C2 Mo C19 116.54(7) . . ?
C1 Mo C19 122.12(8) . . ?
Si1 Mo C19 154.70(4) . . ?
C17 Mo C19 58.12(6) . . ?
C20 Mo C19 34.68(7) . . ?
C16 Mo C19 58.01(6) . . ?
C18 Mo C19 34.94(7) . . ?
C2 Mo Si2 67.99(6) . . ?
C1 Mo Si2 69.81(5) . . ?
Si1 Mo Si2 116.918(17) . . ?
C17 Mo Si2 137.97(5) . . ?
C20 Mo Si2 108.03(4) . . ?
C16 Mo Si2 142.71(5) . . ?
C18 Mo Si2 102.98(5) . . ?
C19 Mo Si2 87.77(4) . . ?
C3 Si1 C4 103.41(9) . . ?
C3 Si1 Mo 125.40(7) . . ?
C4 Si1 Mo 131.08(6) . . ?
C13 Si2 C14 103.95(10) . . ?
C13 Si2 C15 106.63(10) . . ?
C14 Si2 C15 103.77(10) . . ?
C13 Si2 Mo 113.54(7) . . ?
C14 Si2 Mo 114.24(7) . . ?
C15 Si2 Mo 113.70(7) . . ?
O1 C1 Mo 176.54(18) . . ?
O2 C2 Mo 177.21(17) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 119.19(16) . . ?
C9 C4 Si1 120.31(13) . . ?
C5 C4 Si1 120.46(14) . . ?
C6 C5 C4 119.69(17) . . ?
C6 C5 C10 119.43(17) . . ?
C4 C5 C10 120.87(16) . . ?
C7 C6 C5 121.45(17) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 118.39(16) . . ?
C6 C7 C11 120.93(17) . . ?
C8 C7 C11 120.67(18) . . ?
C7 C8 C9 121.73(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 119.50(17) . . ?
C8 C9 C12 119.43(17) . . ?
C4 C9 C12 121.05(16) . . ?
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 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 107.68(16) . . ?
C17 C16 C21 125.96(18) . . ?
C20 C16 C21 125.61(19) . . ?
C17 C16 Mo 72.20(10) . . ?
C20 C16 Mo 72.43(10) . . ?
C21 C16 Mo 128.68(13) . . ?
C16 C17 C18 108.21(16) . . ?
C16 C17 C22 125.3(2) . . ?
C18 C17 C22 125.9(2) . . ?
C16 C17 Mo 72.78(10) . . ?
C18 C17 Mo 73.04(10) . . ?
C22 C17 Mo 126.86(14) . . ?
C17 C18 C19 107.84(17) . . ?
C17 C18 C23 125.8(2) . . ?
C19 C18 C23 125.9(2) . . ?
C17 C18 Mo 71.93(11) . . ?
C19 C18 Mo 73.16(10) . . ?
C23 C18 Mo 126.64(14) . . ?
C20 C19 C18 107.71(16) . . ?
C20 C19 C24 124.43(19) . . ?
C18 C19 C24 126.9(2) . . ?
C20 C19 Mo 71.71(11) . . ?
C18 C19 Mo 71.90(11) . . ?
C24 C19 Mo 130.55(13) . . ?
C19 C20 C16 108.54(17) . . ?
C19 C20 C25 124.63(18) . . ?
C16 C20 C25 126.46(19) . . ?
C19 C20 Mo 73.62(11) . . ?
C16 C20 Mo 72.54(10) . . ?
C25 C20 Mo 125.40(13) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C3 Si1 C4 C9 91.08(17) . . . . ?
Mo Si1 C4 C9 -85.19(16) . . . . ?
C3 Si1 C4 C5 -86.63(17) . . . . ?
Mo Si1 C4 C5 97.10(15) . . . . ?
C9 C4 C5 C6 1.2(3) . . . . ?
Si1 C4 C5 C6 178.89(14) . . . . ?
C9 C4 C5 C10 -177.36(18) . . . . ?
Si1 C4 C5 C10 0.4(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C10 C5 C6 C7 179.28(19) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C5 C6 C7 C11 179.27(19) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C11 C7 C8 C9 179.34(18) . . . . ?
C7 C8 C9 C4 2.0(3) . . . . ?
C7 C8 C9 C12 -176.39(18) . . . . ?
C5 C4 C9 C8 -2.5(3) . . . . ?
Si1 C4 C9 C8 179.77(14) . . . . ?
C5 C4 C9 C12 175.87(17) . . . . ?
Si1 C4 C9 C12 -1.9(2) . . . . ?
C20 C16 C17 C18 -0.7(2) . . . . ?
C21 C16 C17 C18 169.74(17) . . . . ?
Mo C16 C17 C18 -64.95(13) . . . . ?
C20 C16 C17 C22 -172.42(19) . . . . ?
C21 C16 C17 C22 -1.9(3) . . . . ?
Mo C16 C17 C22 123.4(2) . . . . ?
C20 C16 C17 Mo 64.21(12) . . . . ?
C21 C16 C17 Mo -125.31(18) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C22 C17 C18 C19 171.55(18) . . . . ?
Mo C17 C18 C19 -64.84(12) . . . . ?
C16 C17 C18 C23 -172.62(19) . . . . ?
C22 C17 C18 C23 -1.0(3) . . . . ?
Mo C17 C18 C23 122.6(2) . . . . ?
C16 C17 C18 Mo 64.78(12) . . . . ?
C22 C17 C18 Mo -123.6(2) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C23 C18 C19 C20 173.40(19) . . . . ?
Mo C18 C19 C20 -63.19(12) . . . . ?
C17 C18 C19 C24 -168.38(18) . . . . ?
C23 C18 C19 C24 4.2(3) . . . . ?
Mo C18 C19 C24 127.59(18) . . . . ?
C17 C18 C19 Mo 64.04(13) . . . . ?
C23 C18 C19 Mo -123.4(2) . . . . ?
C18 C19 C20 C16 -1.3(2) . . . . ?
C24 C19 C20 C16 168.25(17) . . . . ?
Mo C19 C20 C16 -64.63(12) . . . . ?
C18 C19 C20 C25 -174.63(17) . . . . ?
C24 C19 C20 C25 -5.1(3) . . . . ?
Mo C19 C20 C25 122.05(18) . . . . ?
C18 C19 C20 Mo 63.32(12) . . . . ?
C24 C19 C20 Mo -127.12(18) . . . . ?
C17 C16 C20 C19 1.3(2) . . . . ?
C21 C16 C20 C19 -169.25(17) . . . . ?
Mo C16 C20 C19 65.33(12) . . . . ?
C17 C16 C20 C25 174.44(18) . . . . ?
C21 C16 C20 C25 3.9(3) . . . . ?
Mo C16 C20 C25 -121.51(19) . . . . ?
C17 C16 C20 Mo -64.06(12) . . . . ?
C21 C16 C20 Mo 125.42(18) . . . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.073

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

data_7a
_database_code_depnum_ccdc_archive 'CCDC 2336650'
loop_
_audit_author_name
_audit_author_address
'Takako Muraoka'
;Gunma University
Japan
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H38 O2 Si2 W'
_chemical_formula_sum            'C25 H38 O2 Si2 W'
_chemical_formula_weight         610.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P c a b'
_space_group_name_Hall           '-P 2bc 2ac'

_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+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   15.2435(14)
_cell_length_b                   16.7605(14)
_cell_length_c                   20.4763(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5231.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17154
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.526
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   
;
   ?
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            84216
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         27.509
_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             6014
_reflns_number_gt                5198
_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       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0353P)²] 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         6014
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
W1 W 0.23350(2) 0.40864(2) 0.17164(2) 0.01512(5) Uani 1 1 d . . . . .
Si1 Si 0.33324(4) 0.30552(4) 0.14561(3) 0.02108(14) Uani 1 1 d . . . . .
Si2 Si 0.17848(4) 0.41828(4) 0.29249(3) 0.01939(14) Uani 1 1 d . . . . .
O1 O 0.39063(13) 0.42116(12) 0.26873(9) 0.0338(4) Uani 1 1 d . . . . .
O2 O 0.13335(13) 0.25218(11) 0.20848(9) 0.0376(5) Uani 1 1 d . . . . .
C1 C 0.33171(16) 0.41457(13) 0.23332(11) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.17277(16) 0.31013(14) 0.19634(11) 0.0243(5) Uani 1 1 d . . . . .
C3 C 0.3763(2) 0.22944(17) 0.20446(13) 0.0402(7) Uani 1 1 d . . . . .
H3A H 0.366485 0.176918 0.187239 0.060 Uiso 1 1 calc R U . . .
H3B H 0.346439 0.234793 0.245502 0.060 Uiso 1 1 calc R U . . .
H3C H 0.438052 0.237614 0.210792 0.060 Uiso 1 1 calc R U . . .
C4 C 0.39367(14) 0.28166(13) 0.06797(10) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.47490(14) 0.31862(13) 0.05467(11) 0.0205(5) Uani 1 1 d . . . . .
C6 C 0.51885(14) 0.30058(14) -0.00277(11) 0.0235(5) Uani 1 1 d . . . . .
H6 H 0.571253 0.326600 -0.012098 0.028 Uiso 1 1 calc R U . . .
C7 C 0.48662(14) 0.24464(13) -0.04674(12) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.40758(15) 0.20675(14) -0.03230(11) 0.0228(5) Uani 1 1 d . . . . .
H8 H 0.385694 0.168580 -0.060954 0.027 Uiso 1 1 calc R U . . .
C9 C 0.36088(15) 0.22479(13) 0.02393(11) 0.0207(4) Uani 1 1 d . . . . .
C10 C 0.51581(16) 0.37587(16) 0.10273(12) 0.0279(5) Uani 1 1 d . . . . .
H10A H 0.553202 0.346969 0.132122 0.042 Uiso 1 1 calc R U . . .
H10B H 0.470454 0.402170 0.127108 0.042 Uiso 1 1 calc R U . . .
H10C H 0.549810 0.414874 0.079533 0.042 Uiso 1 1 calc R U . . .
C11 C 0.53627(19) 0.22543(17) -0.10896(13) 0.0346(6) Uani 1 1 d . . . . .
H11A H 0.507191 0.249780 -0.145454 0.052 Uiso 1 1 calc R U . . .
H11B H 0.538022 0.168655 -0.115036 0.052 Uiso 1 1 calc R U . . .
H11C H 0.595019 0.245681 -0.105764 0.052 Uiso 1 1 calc R U . . .
C12 C 0.27573(16) 0.18096(17) 0.03797(14) 0.0319(6) Uani 1 1 d . . . . .
H12A H 0.248030 0.166654 -0.002480 0.048 Uiso 1 1 calc R U . . .
H12B H 0.237329 0.214949 0.062600 0.048 Uiso 1 1 calc R U . . .
H12C H 0.288002 0.133557 0.062652 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2212(2) 0.5091(2) 0.33822(14) 0.0334(7) Uani 1 1 d . . . . .
H13A H 0.192887 0.512537 0.380008 0.050 Uiso 1 1 calc R U . . .
H13B H 0.208841 0.556380 0.313431 0.050 Uiso 1 1 calc R U . . .
H13C H 0.283399 0.504159 0.344312 0.050 Uiso 1 1 calc R U . . .
C14 C 0.21439(19) 0.33139(18) 0.34507(13) 0.0296(6) Uani 1 1 d . . . . .
H14A H 0.194726 0.339635 0.389101 0.044 Uiso 1 1 calc R U . . .
H14B H 0.277213 0.327509 0.344467 0.044 Uiso 1 1 calc R U . . .
H14C H 0.189434 0.282937 0.328338 0.044 Uiso 1 1 calc R U . . .
C15 C 0.05497(18) 0.41965(16) 0.30087(14) 0.0309(6) Uani 1 1 d . . . . .
H15A H 0.030604 0.374035 0.279075 0.046 Uiso 1 1 calc R U . . .
H15B H 0.032159 0.467512 0.281497 0.046 Uiso 1 1 calc R U . . .
H15C H 0.039425 0.418111 0.346283 0.046 Uiso 1 1 calc R U . . .
C16 C 0.18186(16) 0.44218(14) 0.06650(11) 0.0242(5) Uani 1 1 d . . . . .
C17 C 0.25995(13) 0.48698(16) 0.07797(11) 0.0211(5) Uani 1 1 d . . . . .
C18 C 0.24399(15) 0.54022(14) 0.13037(12) 0.0201(5) Uani 1 1 d . . . . .
C19 C 0.15537(15) 0.52964(14) 0.15114(11) 0.0233(5) Uani 1 1 d . . . . .
C20 C 0.11742(15) 0.46834(15) 0.11195(12) 0.0270(5) Uani 1 1 d . . . . .
C21 C 0.1670(2) 0.38586(19) 0.01071(13) 0.0451(8) Uani 1 1 d . . . . .
H21A H 0.146141 0.415103 -0.026494 0.068 Uiso 1 1 calc R U . . .
H21B H 0.124184 0.346647 0.023050 0.068 Uiso 1 1 calc R U . . .
H21C H 0.221125 0.359772 -0.000145 0.068 Uiso 1 1 calc R U . . .
C22 C 0.34013(17) 0.48751(16) 0.03458(12) 0.0341(6) Uani 1 1 d . . . . .
H22A H 0.331488 0.524617 -0.000553 0.051 Uiso 1 1 calc R U . . .
H22B H 0.349391 0.435056 0.017046 0.051 Uiso 1 1 calc R U . . .
H22C H 0.390462 0.503189 0.059666 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3046(2) 0.60361(16) 0.15523(15) 0.0356(6) Uani 1 1 d . . . . .
H23A H 0.364295 0.587788 0.147568 0.053 Uiso 1 1 calc R U . . .
H23B H 0.295467 0.610860 0.201229 0.053 Uiso 1 1 calc R U . . .
H23C H 0.293063 0.652803 0.132821 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1083(2) 0.58507(16) 0.19739(15) 0.0390(7) Uani 1 1 d . . . . .
H24A H 0.142243 0.591026 0.236599 0.059 Uiso 1 1 calc R U . . .
H24B H 0.051879 0.563256 0.207975 0.059 Uiso 1 1 calc R U . . .
H24C H 0.100974 0.636232 0.177030 0.059 Uiso 1 1 calc R U . . .
C25 C 0.02223(19) 0.4432(2) 0.11287(15) 0.0466(8) Uani 1 1 d . . . . .
H25A H -0.010155 0.474367 0.081815 0.070 Uiso 1 1 calc R U . . .
H25B H -0.001532 0.451410 0.155755 0.070 Uiso 1 1 calc R U . . .
H25C H 0.017912 0.387694 0.101607 0.070 Uiso 1 1 calc R 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
W1 C2 1.959(2) . ?
W1 C1 1.961(2) . ?
W1 C17 2.359(2) . ?
W1 C16 2.360(2) . ?
W1 Si1 2.3628(6) . ?
W1 C18 2.367(2) . ?
W1 C20 2.372(2) . ?
W1 C19 2.389(2) . ?
W1 Si2 2.6178(7) . ?
Si1 C3 1.873(3) . ?
Si1 C4 1.881(2) . ?
Si2 C15 1.891(3) . ?
Si2 C14 1.892(3) . ?
Si2 C13 1.902(3) . ?
O1 C1 1.160(3) . ?
O2 C2 1.169(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.404(3) . ?
C4 C5 1.411(3) . ?
C5 C6 1.387(3) . ?
C5 C10 1.509(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(3) . ?
C7 C11 1.516(4) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9300 . ?
C9 C12 1.519(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C20 1.422(4) . ?
C16 C17 1.427(3) . ?
C16 C21 1.499(3) . ?
C17 C18 1.417(3) . ?
C17 C22 1.511(3) . ?
C18 C19 1.427(3) . ?
C18 C23 1.497(4) . ?
C19 C20 1.426(3) . ?
C19 C24 1.508(3) . ?
C20 C25 1.511(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 W1 C1 103.71(10) . . ?
C2 W1 C17 139.43(9) . . ?
C1 W1 C17 111.41(9) . . ?
C2 W1 C16 106.17(9) . . ?
C1 W1 C16 146.10(9) . . ?
C17 W1 C16 35.20(8) . . ?
C2 W1 Si1 75.28(7) . . ?
C1 W1 Si1 72.01(7) . . ?
C17 W1 Si1 96.53(6) . . ?
C16 W1 Si1 100.55(6) . . ?
C2 W1 C18 155.39(9) . . ?
C1 W1 C18 97.53(8) . . ?
C17 W1 C18 34.89(9) . . ?
C16 W1 C18 58.34(8) . . ?
Si1 W1 C18 123.88(6) . . ?
C2 W1 C20 97.82(9) . . ?
C1 W1 C20 151.63(9) . . ?
C17 W1 C20 58.25(7) . . ?
C16 W1 C20 34.99(9) . . ?
Si1 W1 C20 132.25(7) . . ?
C18 W1 C20 58.23(8) . . ?
C2 W1 C19 121.68(9) . . ?
C1 W1 C19 116.79(9) . . ?
C17 W1 C19 57.99(8) . . ?
C16 W1 C19 58.08(8) . . ?
Si1 W1 C19 154.44(6) . . ?
C18 W1 C19 34.93(8) . . ?
C20 W1 C19 34.86(8) . . ?
C2 W1 Si2 69.91(7) . . ?
C1 W1 Si2 68.45(7) . . ?
C17 W1 Si2 142.09(7) . . ?
C16 W1 Si2 137.79(6) . . ?
Si1 W1 Si2 117.68(2) . . ?
C18 W1 Si2 107.56(6) . . ?
C20 W1 Si2 102.83(6) . . ?
C19 W1 Si2 87.36(6) . . ?
C3 Si1 C4 103.14(11) . . ?
C3 Si1 W1 125.34(9) . . ?
C4 Si1 W1 131.41(7) . . ?
C15 Si2 C14 104.23(13) . . ?
C15 Si2 C13 106.64(13) . . ?
C14 Si2 C13 103.69(14) . . ?
C15 Si2 W1 113.93(9) . . ?
C14 Si2 W1 113.44(9) . . ?
C13 Si2 W1 113.90(10) . . ?
O1 C1 W1 177.2(2) . . ?
O2 C2 W1 176.4(2) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 119.1(2) . . ?
C9 C4 Si1 120.86(16) . . ?
C5 C4 Si1 119.98(16) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 C10 119.5(2) . . ?
C4 C5 C10 121.1(2) . . ?
C5 C6 C7 121.7(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.4(2) . . ?
C6 C7 C11 120.7(2) . . ?
C8 C7 C11 120.9(2) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 119.9(2) . . ?
C8 C9 C12 119.4(2) . . ?
C4 C9 C12 120.7(2) . . ?
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 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 107.8(2) . . ?
C20 C16 C21 126.0(2) . . ?
C17 C16 C21 125.7(2) . . ?
C20 C16 W1 72.96(13) . . ?
C17 C16 W1 72.36(12) . . ?
C21 C16 W1 126.55(18) . . ?
C18 C17 C16 108.23(19) . . ?
C18 C17 C22 125.5(2) . . ?
C16 C17 C22 125.5(2) . . ?
C18 C17 W1 72.87(13) . . ?
C16 C17 W1 72.44(13) . . ?
C22 C17 W1 128.29(16) . . ?
C17 C18 C19 108.1(2) . . ?
C17 C18 C23 126.7(2) . . ?
C19 C18 C23 124.8(2) . . ?
C17 C18 W1 72.25(13) . . ?
C19 C18 W1 73.37(13) . . ?
C23 C18 W1 125.54(17) . . ?
C20 C19 C18 107.8(2) . . ?
C20 C19 C24 127.2(2) . . ?
C18 C19 C24 124.1(2) . . ?
C20 C19 W1 71.92(13) . . ?
C18 C19 W1 71.70(13) . . ?
C24 C19 W1 130.52(17) . . ?
C16 C20 C19 108.1(2) . . ?
C16 C20 C25 125.8(2) . . ?
C19 C20 C25 125.7(3) . . ?
C16 C20 W1 72.06(13) . . ?
C19 C20 W1 73.22(13) . . ?
C25 C20 W1 126.30(17) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C3 Si1 C4 C9 87.2(2) . . . . ?
W1 Si1 C4 C9 -96.51(18) . . . . ?
C3 Si1 C4 C5 -90.1(2) . . . . ?
W1 Si1 C4 C5 86.16(19) . . . . ?
C9 C4 C5 C6 2.7(3) . . . . ?
Si1 C4 C5 C6 -179.97(17) . . . . ?
C9 C4 C5 C10 -175.8(2) . . . . ?
Si1 C4 C5 C10 1.6(3) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C10 C5 C6 C7 176.0(2) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C5 C6 C7 C11 -179.5(2) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C11 C7 C8 C9 -178.9(2) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C7 C8 C9 C12 -179.1(2) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
Si1 C4 C9 C8 -178.48(18) . . . . ?
C5 C4 C9 C12 177.2(2) . . . . ?
Si1 C4 C9 C12 -0.1(3) . . . . ?
C20 C16 C17 C18 0.3(3) . . . . ?
C21 C16 C17 C18 172.7(2) . . . . ?
W1 C16 C17 C18 -64.56(16) . . . . ?
C20 C16 C17 C22 -170.2(2) . . . . ?
C21 C16 C17 C22 2.2(4) . . . . ?
W1 C16 C17 C22 124.9(2) . . . . ?
C20 C16 C17 W1 64.82(16) . . . . ?
C21 C16 C17 W1 -122.8(2) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C22 C17 C18 C19 169.7(2) . . . . ?
W1 C17 C18 C19 -65.14(16) . . . . ?
C16 C17 C18 C23 -174.2(2) . . . . ?
C22 C17 C18 C23 -3.7(4) . . . . ?
W1 C17 C18 C23 121.5(2) . . . . ?
C16 C17 C18 W1 64.29(16) . . . . ?
C22 C17 C18 W1 -125.2(2) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C23 C18 C19 C20 174.6(2) . . . . ?
W1 C18 C19 C20 -63.28(16) . . . . ?
C17 C18 C19 C24 -168.5(2) . . . . ?
C23 C18 C19 C24 5.0(4) . . . . ?
W1 C18 C19 C24 127.1(2) . . . . ?
C17 C18 C19 W1 64.40(16) . . . . ?
C23 C18 C19 W1 -122.1(2) . . . . ?
C17 C16 C20 C19 0.4(3) . . . . ?
C21 C16 C20 C19 -172.0(2) . . . . ?
W1 C16 C20 C19 64.86(16) . . . . ?
C17 C16 C20 C25 173.3(2) . . . . ?
C21 C16 C20 C25 0.9(4) . . . . ?
W1 C16 C20 C25 -122.3(3) . . . . ?
C17 C16 C20 W1 -64.43(16) . . . . ?
C21 C16 C20 W1 123.2(2) . . . . ?
C18 C19 C20 C16 -1.0(3) . . . . ?
C24 C19 C20 C16 168.3(2) . . . . ?
W1 C19 C20 C16 -64.10(16) . . . . ?
C18 C19 C20 C25 -173.8(2) . . . . ?
C24 C19 C20 C25 -4.6(4) . . . . ?
W1 C19 C20 C25 123.0(2) . . . . ?
C18 C19 C20 W1 63.14(16) . . . . ?
C24 C19 C20 W1 -127.6(2) . . . . ?

_refine_diff_density_max         1.500
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.129

