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

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

data_2b
_database_code_depnum_ccdc_archive 'CCDC 2195109'
loop_
_audit_author_name
_audit_author_address
'Takako Muraoka'
;Gunma University
Japan
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2022-11-11 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         'C38 H51 Mo N O3 Si2'
_chemical_formula_sum            'C38 H51 Mo N O3 Si2'
_chemical_formula_weight         721.91

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'
N N 0.0061 0.0033 '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      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                   32.545(5)
_cell_length_b                   13.0056(18)
_cell_length_c                   17.608(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.278(3)
_cell_angle_gamma                90
_cell_volume                     7393(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10513
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.455
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.814
_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            64225
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.789
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8514
_reflns_number_gt                6947
_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)+(0.0429P)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         8514
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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 0.10667(6) 0.02242(15) 0.26523(13) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.10972(6) 0.02842(15) 0.44198(13) 0.0298(4) Uani 1 1 d . . . . .
C3 C 0.11088(9) 0.27439(19) 0.43345(15) 0.0481(6) Uani 1 1 d . . . . .
H3A H 0.137565 0.305830 0.433399 0.072 Uiso 1 1 calc R U . . .
H3B H 0.110296 0.236930 0.480279 0.072 Uiso 1 1 calc R U . . .
H3C H 0.089892 0.326672 0.429312 0.072 Uiso 1 1 calc R U . . .
C4 C 0.10511(9) 0.26609(19) 0.26236(15) 0.0482(6) Uani 1 1 d . . . . .
H4A H 0.081841 0.311940 0.254471 0.072 Uiso 1 1 calc R U . . .
H4B H 0.105402 0.223071 0.218131 0.072 Uiso 1 1 calc R U . . .
H4C H 0.130264 0.305335 0.270395 0.072 Uiso 1 1 calc R U . . .
C5 C 0.04280(8) 0.1598(2) 0.34216(15) 0.0450(6) Uani 1 1 d . . . . .
H5A H 0.036704 0.122105 0.386245 0.068 Uiso 1 1 calc R U . . .
H5B H 0.033849 0.120964 0.296702 0.068 Uiso 1 1 calc R U . . .
H5C H 0.028557 0.224582 0.339904 0.068 Uiso 1 1 calc R U . . .
C6 C 0.09278(6) -0.32843(14) 0.27721(11) 0.0228(4) Uani 1 1 d . . . . .
C7 C 0.06749(6) -0.41708(15) 0.28012(12) 0.0268(4) Uani 1 1 d . . . . .
C8 C 0.05425(6) -0.47178(16) 0.21335(14) 0.0323(5) Uani 1 1 d . . . . .
H8 H 0.037822 -0.529790 0.216355 0.039 Uiso 1 1 calc R U . . .
C9 C 0.06477(6) -0.44249(19) 0.14284(13) 0.0351(5) Uani 1 1 d . . . . .
C10 C 0.08902(6) -0.35606(18) 0.13966(12) 0.0335(5) Uani 1 1 d . . . . .
H10 H 0.095975 -0.334997 0.092449 0.040 Uiso 1 1 calc R U . . .
C11 C 0.10351(6) -0.29897(16) 0.20476(12) 0.0273(4) Uani 1 1 d . . . . .
C12 C 0.05377(6) -0.45856(16) 0.35306(13) 0.0320(5) Uani 1 1 d . . . . .
H12A H 0.028526 -0.425311 0.362234 0.048 Uiso 1 1 calc R U . . .
H12B H 0.074866 -0.445415 0.395179 0.048 Uiso 1 1 calc R U . . .
H12C H 0.049199 -0.531310 0.348093 0.048 Uiso 1 1 calc R U . . .
C13 C 0.05125(8) -0.5047(2) 0.07133(17) 0.0523(8) Uani 1 1 d . . . . .
H13A H 0.037043 -0.460800 0.032763 0.079 Uiso 1 1 calc R U . . .
H13B H 0.032997 -0.558759 0.083163 0.079 Uiso 1 1 calc R U . . .
H13C H 0.075139 -0.534037 0.052734 0.079 Uiso 1 1 calc R U . . .
C14 C 0.13189(8) -0.21048(18) 0.19209(13) 0.0375(5) Uani 1 1 d . . . . .
H14A H 0.158488 -0.236688 0.183486 0.056 Uiso 1 1 calc R U . . .
H14B H 0.135014 -0.166922 0.236463 0.056 Uiso 1 1 calc R U . . .
H14C H 0.120214 -0.171569 0.148270 0.056 Uiso 1 1 calc R U . . .
C15 C 0.13682(5) -0.33524(14) 0.44980(11) 0.0231(4) Uani 1 1 d . . . . .
C16 C 0.13687(6) -0.30196(16) 0.52657(12) 0.0280(4) Uani 1 1 d . . . . .
C17 C 0.15342(6) -0.36534(19) 0.58684(13) 0.0353(5) Uani 1 1 d . . . . .
H17 H 0.152477 -0.343501 0.636883 0.042 Uiso 1 1 calc R U . . .
C18 C 0.17115(6) -0.45938(19) 0.57454(14) 0.0371(5) Uani 1 1 d . . . . .
C19 C 0.17449(6) -0.48721(17) 0.50021(15) 0.0346(5) Uani 1 1 d . . . . .
H19 H 0.188122 -0.548056 0.491343 0.041 Uiso 1 1 calc R U . . .
C20 C 0.15818(6) -0.42752(15) 0.43741(13) 0.0277(4) Uani 1 1 d . . . . .
C21 C 0.12127(7) -0.19747(18) 0.54751(12) 0.0351(5) Uani 1 1 d . . . . .
H21A H 0.095276 -0.205151 0.567286 0.053 Uiso 1 1 calc R U . . .
H21B H 0.117578 -0.154562 0.502804 0.053 Uiso 1 1 calc R U . . .
H21C H 0.141060 -0.166371 0.585743 0.053 Uiso 1 1 calc R U . . .
C22 C 0.18716(8) -0.5282(2) 0.64146(18) 0.0547(8) Uani 1 1 d . . . . .
H22A H 0.164412 -0.564803 0.658569 0.082 Uiso 1 1 calc R U . . .
H22B H 0.200483 -0.486907 0.682592 0.082 Uiso 1 1 calc R U . . .
H22C H 0.206693 -0.576439 0.625533 0.082 Uiso 1 1 calc R U . . .
C23 C 0.16597(7) -0.46370(17) 0.35893(14) 0.0364(5) Uani 1 1 d . . . . .
H23A H 0.190254 -0.506267 0.363569 0.055 Uiso 1 1 calc R U . . .
H23B H 0.170035 -0.405263 0.327421 0.055 Uiso 1 1 calc R U . . .
H23C H 0.142553 -0.502557 0.335942 0.055 Uiso 1 1 calc R U . . .
C24 C 0.03914(6) -0.14024(16) 0.35099(12) 0.0283(4) Uani 1 1 d . . . . .
H24 H 0.052719 -0.111725 0.312613 0.034 Uiso 1 1 calc R U . . .
C25 C 0.00060(6) -0.10287(19) 0.36202(15) 0.0387(5) Uani 1 1 d . . . . .
H25 H -0.011710 -0.050514 0.331132 0.046 Uiso 1 1 calc R U . . .
C26 C -0.01945(7) -0.1445(2) 0.41975(15) 0.0442(6) Uani 1 1 d . . . . .
H26 H -0.045328 -0.120263 0.428472 0.053 Uiso 1 1 calc R U . . .
C27 C -0.00030(7) -0.2225(2) 0.46403(15) 0.0441(6) Uani 1 1 d . . . . .
H27 H -0.013219 -0.251574 0.503060 0.053 Uiso 1 1 calc R U . . .
C28 C 0.03799(7) -0.25715(17) 0.45018(13) 0.0327(5) Uani 1 1 d . . . . .
H28 H 0.050671 -0.309851 0.480246 0.039 Uiso 1 1 calc R U . . .
C29 C 0.20786(6) 0.03901(19) 0.30676(13) 0.0330(5) Uani 1 1 d . . . . .
C30 C 0.20218(6) 0.12194(18) 0.35707(13) 0.0337(5) Uani 1 1 d . . . . .
C31 C 0.20400(6) 0.08191(17) 0.43290(12) 0.0313(5) Uani 1 1 d . . . . .
C32 C 0.20960(6) -0.02554(17) 0.42905(13) 0.0304(5) Uani 1 1 d . . . . .
C33 C 0.21278(6) -0.05156(18) 0.35170(13) 0.0319(5) Uani 1 1 d . . . . .
C34 C 0.21192(8) 0.0484(3) 0.22282(15) 0.0516(7) Uani 1 1 d . . . . .
H34A H 0.238900 0.074517 0.216745 0.077 Uiso 1 1 calc R U . . .
H34B H 0.191153 0.094683 0.199113 0.077 Uiso 1 1 calc R U . . .
H34C H 0.208289 -0.017968 0.199069 0.077 Uiso 1 1 calc R U . . .
C35 C 0.20712(9) 0.2340(2) 0.33634(19) 0.0565(7) Uani 1 1 d . . . . .
H35A H 0.191355 0.276140 0.366830 0.085 Uiso 1 1 calc R U . . .
H35B H 0.197313 0.244042 0.283107 0.085 Uiso 1 1 calc R U . . .
H35C H 0.235836 0.252844 0.345942 0.085 Uiso 1 1 calc R U . . .
C36 C 0.20540(8) 0.1432(2) 0.50595(15) 0.0506(7) Uani 1 1 d . . . . .
H36A H 0.189400 0.108836 0.540485 0.076 Uiso 1 1 calc R U . . .
H36B H 0.194113 0.210481 0.494521 0.076 Uiso 1 1 calc R U . . .
H36C H 0.233594 0.149405 0.529303 0.076 Uiso 1 1 calc R U . . .
C37 C 0.21681(7) -0.0994(2) 0.49558(15) 0.0466(6) Uani 1 1 d . . . . .
H37A H 0.245996 -0.110932 0.508350 0.070 Uiso 1 1 calc R U . . .
H37B H 0.203232 -0.163422 0.481714 0.070 Uiso 1 1 calc R U . . .
H37C H 0.205772 -0.070662 0.538972 0.070 Uiso 1 1 calc R U . . .
C38 C 0.22349(7) -0.1572(2) 0.32577(17) 0.0498(7) Uani 1 1 d . . . . .
H38A H 0.221607 -0.158440 0.270923 0.075 Uiso 1 1 calc R U . . .
H38B H 0.204493 -0.206354 0.342345 0.075 Uiso 1 1 calc R U . . .
H38C H 0.251199 -0.174317 0.347462 0.075 Uiso 1 1 calc R U . . .
N N 0.05763(5) -0.21669(12) 0.39414(9) 0.0231(3) Uani 1 1 d . . . . .
O1 O 0.08616(5) 0.02821(13) 0.20625(10) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.09214(6) 0.04098(14) 0.49543(10) 0.0463(4) Uani 1 1 d . . . . .
O3 O 0.13260(4) -0.15011(10) 0.35890(8) 0.0246(3) Uani 1 1 d . . . . .
Si1 Si 0.10079(2) 0.18311(5) 0.34931(4) 0.03253(14) Uani 1 1 d . . . . .
Si2 Si 0.11097(2) -0.25462(4) 0.36803(3) 0.01906(11) Uani 1 1 d . . . . .
Mo Mo 0.14463(2) 0.01398(2) 0.36071(2) 0.02041(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.164(3) . ?
C1 Mo 1.959(2) . ?
C2 O2 1.173(3) . ?
C2 Mo 1.945(2) . ?
C3 Si1 1.895(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 Si1 1.893(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 Si1 1.900(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.417(3) . ?
C6 C7 1.421(3) . ?
C6 Si2 1.895(2) . ?
C7 C8 1.395(3) . ?
C7 C12 1.512(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(3) . ?
C9 C13 1.514(3) . ?
C10 C11 1.397(3) . ?
C10 H10 0.9300 . ?
C11 C14 1.510(3) . ?
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 C20 1.418(3) . ?
C15 C16 1.419(3) . ?
C15 Si2 1.890(2) . ?
C16 C17 1.397(3) . ?
C16 C21 1.513(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 C22 1.519(3) . ?
C19 C20 1.399(3) . ?
C19 H19 0.9300 . ?
C20 C23 1.511(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 N 1.346(3) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(3) . ?
C27 H27 0.9300 . ?
C28 N 1.349(3) . ?
C28 H28 0.9300 . ?
C29 C33 1.417(3) . ?
C29 C30 1.423(3) . ?
C29 C34 1.505(3) . ?
C29 Mo 2.396(2) . ?
C30 C31 1.427(3) . ?
C30 C35 1.516(3) . ?
C30 Mo 2.348(2) . ?
C31 C32 1.412(3) . ?
C31 C36 1.509(3) . ?
C31 Mo 2.3469(19) . ?
C32 C33 1.420(3) . ?
C32 C37 1.510(3) . ?
C32 Mo 2.353(2) . ?
C33 C38 1.503(3) . ?
C33 Mo 2.400(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N Si2 1.9161(16) . ?
O3 Si2 1.5484(14) . ?
O3 Mo 2.1692(14) . ?
Si1 Mo 2.6156(7) . ?

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 Mo 175.94(18) . . ?
O2 C2 Mo 173.2(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 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.49(18) . . ?
C11 C6 Si2 122.44(15) . . ?
C7 C6 Si2 120.06(15) . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 C12 116.17(19) . . ?
C6 C7 C12 123.71(18) . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 117.99(19) . . ?
C10 C9 C13 120.6(2) . . ?
C8 C9 C13 121.4(2) . . ?
C9 C10 C11 122.4(2) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C6 119.9(2) . . ?
C10 C11 C14 115.68(19) . . ?
C6 C11 C14 124.34(18) . . ?
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 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.61(18) . . ?
C20 C15 Si2 122.13(15) . . ?
C16 C15 Si2 120.20(15) . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 C21 117.00(19) . . ?
C15 C16 C21 123.11(18) . . ?
C18 C17 C16 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 C22 121.5(2) . . ?
C17 C18 C22 120.6(2) . . ?
C18 C19 C20 122.5(2) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C15 119.5(2) . . ?
C19 C20 C23 117.32(19) . . ?
C15 C20 C23 123.13(18) . . ?
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 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N C24 C25 121.9(2) . . ?
N C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
N C28 C27 121.7(2) . . ?
N C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C33 C29 C30 107.3(2) . . ?
C33 C29 C34 126.7(2) . . ?
C30 C29 C34 125.8(2) . . ?
C33 C29 Mo 72.99(12) . . ?
C30 C29 Mo 70.74(11) . . ?
C34 C29 Mo 125.94(15) . . ?
C29 C30 C31 108.2(2) . . ?
C29 C30 C35 123.6(2) . . ?
C31 C30 C35 125.7(2) . . ?
C29 C30 Mo 74.38(12) . . ?
C31 C30 Mo 72.25(11) . . ?
C35 C30 Mo 133.69(17) . . ?
C32 C31 C30 107.84(19) . . ?
C32 C31 C36 125.0(2) . . ?
C30 C31 C36 126.7(2) . . ?
C32 C31 Mo 72.77(11) . . ?
C30 C31 Mo 72.36(11) . . ?
C36 C31 Mo 126.47(15) . . ?
C31 C32 C33 107.90(19) . . ?
C31 C32 C37 126.9(2) . . ?
C33 C32 C37 124.7(2) . . ?
C31 C32 Mo 72.26(11) . . ?
C33 C32 Mo 74.43(12) . . ?
C37 C32 Mo 125.23(14) . . ?
C29 C33 C32 108.7(2) . . ?
C29 C33 C38 127.2(2) . . ?
C32 C33 C38 123.9(2) . . ?
C29 C33 Mo 72.64(12) . . ?
C32 C33 Mo 70.83(12) . . ?
C38 C33 Mo 126.63(14) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 N C28 118.82(17) . . ?
C24 N Si2 114.10(13) . . ?
C28 N Si2 127.08(15) . . ?
Si2 O3 Mo 161.02(8) . . ?
C4 Si1 C3 104.59(12) . . ?
C4 Si1 C5 102.25(13) . . ?
C3 Si1 C5 102.95(12) . . ?
C4 Si1 Mo 116.49(8) . . ?
C3 Si1 Mo 115.35(9) . . ?
C5 Si1 Mo 113.49(8) . . ?
O3 Si2 C15 113.68(8) . . ?
O3 Si2 C6 117.04(8) . . ?
C15 Si2 C6 115.04(9) . . ?
O3 Si2 N 103.68(7) . . ?
C15 Si2 N 106.82(8) . . ?
C6 Si2 N 97.89(8) . . ?
C2 Mo C1 105.20(9) . . ?
C2 Mo O3 89.13(7) . . ?
C1 Mo O3 87.11(7) . . ?
C2 Mo C31 94.75(8) . . ?
C1 Mo C31 146.10(8) . . ?
O3 Mo C31 120.86(7) . . ?
C2 Mo C30 120.29(9) . . ?
C1 Mo C30 111.19(8) . . ?
O3 Mo C30 136.96(7) . . ?
C31 Mo C30 35.39(7) . . ?
C2 Mo C32 102.45(9) . . ?
C1 Mo C32 151.53(8) . . ?
O3 Mo C32 86.64(6) . . ?
C31 Mo C32 34.97(8) . . ?
C30 Mo C32 58.43(7) . . ?
C2 Mo C29 152.81(9) . . ?
C1 Mo C29 97.59(8) . . ?
O3 Mo C29 106.87(7) . . ?
C31 Mo C29 58.26(7) . . ?
C30 Mo C29 34.88(8) . . ?
C32 Mo C29 58.07(8) . . ?
C2 Mo C33 135.52(8) . . ?
C1 Mo C33 116.79(8) . . ?
O3 Mo C33 79.40(6) . . ?
C31 Mo C33 57.66(8) . . ?
C30 Mo C33 57.56(8) . . ?
C32 Mo C33 34.74(8) . . ?
C29 Mo C33 34.37(8) . . ?
C2 Mo Si1 67.15(6) . . ?
C1 Mo Si1 66.95(6) . . ?
O3 Mo Si1 136.94(4) . . ?
C31 Mo Si1 97.39(6) . . ?
C30 Mo Si1 85.66(6) . . ?
C32 Mo Si1 131.98(6) . . ?
C29 Mo Si1 110.05(6) . . ?
C33 Mo Si1 142.49(6) . . ?

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
C11 C6 C7 C8 0.2(3) . . . . ?
Si2 C6 C7 C8 -179.68(14) . . . . ?
C11 C6 C7 C12 179.47(18) . . . . ?
Si2 C6 C7 C12 -0.4(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C12 C7 C8 C9 -179.66(19) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C9 C13 178.03(19) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C13 C9 C10 C11 -177.36(19) . . . . ?
C9 C10 C11 C6 -1.1(3) . . . . ?
C9 C10 C11 C14 176.29(19) . . . . ?
C7 C6 C11 C10 0.5(3) . . . . ?
Si2 C6 C11 C10 -179.67(14) . . . . ?
C7 C6 C11 C14 -176.61(18) . . . . ?
Si2 C6 C11 C14 3.2(3) . . . . ?
C20 C15 C16 C17 -7.2(3) . . . . ?
Si2 C15 C16 C17 175.45(14) . . . . ?
C20 C15 C16 C21 170.14(17) . . . . ?
Si2 C15 C16 C21 -7.2(3) . . . . ?
C15 C16 C17 C18 2.0(3) . . . . ?
C21 C16 C17 C18 -175.52(18) . . . . ?
C16 C17 C18 C19 3.9(3) . . . . ?
C16 C17 C18 C22 -177.36(19) . . . . ?
C17 C18 C19 C20 -4.5(3) . . . . ?
C22 C18 C19 C20 176.79(19) . . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
C18 C19 C20 C23 176.76(19) . . . . ?
C16 C15 C20 C19 6.6(3) . . . . ?
Si2 C15 C20 C19 -176.06(14) . . . . ?
C16 C15 C20 C23 -170.81(18) . . . . ?
Si2 C15 C20 C23 6.5(3) . . . . ?
N C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 N 0.1(4) . . . . ?
C33 C29 C30 C31 0.5(2) . . . . ?
C34 C29 C30 C31 -174.2(2) . . . . ?
Mo C29 C30 C31 64.82(14) . . . . ?
C33 C29 C30 C35 163.2(2) . . . . ?
C34 C29 C30 C35 -11.5(3) . . . . ?
Mo C29 C30 C35 -132.5(2) . . . . ?
C33 C29 C30 Mo -64.33(14) . . . . ?
C34 C29 C30 Mo 121.0(2) . . . . ?
C29 C30 C31 C32 -1.6(2) . . . . ?
C35 C30 C31 C32 -163.9(2) . . . . ?
Mo C30 C31 C32 64.60(14) . . . . ?
C29 C30 C31 C36 171.0(2) . . . . ?
C35 C30 C31 C36 8.8(4) . . . . ?
Mo C30 C31 C36 -122.8(2) . . . . ?
C29 C30 C31 Mo -66.23(14) . . . . ?
C35 C30 C31 Mo 131.5(2) . . . . ?
C30 C31 C32 C33 2.1(2) . . . . ?
C36 C31 C32 C33 -170.7(2) . . . . ?
Mo C31 C32 C33 66.45(14) . . . . ?
C30 C31 C32 C37 174.53(19) . . . . ?
C36 C31 C32 C37 1.7(3) . . . . ?
Mo C31 C32 C37 -121.1(2) . . . . ?
C30 C31 C32 Mo -64.33(14) . . . . ?
C36 C31 C32 Mo 122.9(2) . . . . ?
C30 C29 C33 C32 0.8(2) . . . . ?
C34 C29 C33 C32 175.5(2) . . . . ?
Mo C29 C33 C32 -62.02(14) . . . . ?
C30 C29 C33 C38 -173.95(19) . . . . ?
C34 C29 C33 C38 0.7(3) . . . . ?
Mo C29 C33 C38 123.2(2) . . . . ?
C30 C29 C33 Mo 62.85(14) . . . . ?
C34 C29 C33 Mo -122.5(2) . . . . ?
C31 C32 C33 C29 -1.8(2) . . . . ?
C37 C32 C33 C29 -174.45(18) . . . . ?
Mo C32 C33 C29 63.18(14) . . . . ?
C31 C32 C33 C38 173.15(19) . . . . ?
C37 C32 C33 C38 0.5(3) . . . . ?
Mo C32 C33 C38 -121.83(19) . . . . ?
C31 C32 C33 Mo -65.02(14) . . . . ?
C37 C32 C33 Mo 122.4(2) . . . . ?
C25 C24 N C28 -0.6(3) . . . . ?
C25 C24 N Si2 -179.80(17) . . . . ?
C27 C28 N C24 0.2(3) . . . . ?
C27 C28 N Si2 179.27(17) . . . . ?
Mo O3 Si2 C15 -108.1(3) . . . . ?
Mo O3 Si2 C6 113.9(3) . . . . ?
Mo O3 Si2 N 7.5(3) . . . . ?
C20 C15 Si2 O3 -110.80(15) . . . . ?
C16 C15 Si2 O3 66.42(16) . . . . ?
C20 C15 Si2 C6 28.04(18) . . . . ?
C16 C15 Si2 C6 -154.73(14) . . . . ?
C20 C15 Si2 N 135.47(14) . . . . ?
C16 C15 Si2 N -47.31(16) . . . . ?
C11 C6 Si2 O3 9.32(19) . . . . ?
C7 C6 Si2 O3 -170.85(13) . . . . ?
C11 C6 Si2 C15 -128.09(15) . . . . ?
C7 C6 Si2 C15 51.74(17) . . . . ?
C11 C6 Si2 N 119.13(16) . . . . ?
C7 C6 Si2 N -61.04(15) . . . . ?

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2195112'
loop_
_audit_author_name
_audit_author_address
'Takako Muraoka'
;Gunma University
Japan
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2022-11-11 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         'C33 H42 O4 Si W'
_chemical_formula_sum            'C33 H42 O4 Si W'
_chemical_formula_weight         714.60

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      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                   11.3269(17)
_cell_length_b                   20.581(3)
_cell_length_c                   13.585(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.485(4)
_cell_angle_gamma                90
_cell_volume                     3052.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.859
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.890
_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            50978
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.720
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7031
_reflns_number_gt                6254
_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)+(0.0261P)²+2.0861P] 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         7031
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
W W 0.55752(2) 0.13710(2) 0.23965(2) 0.01909(4) Uani 1 1 d . . . . .
Si Si 0.26735(6) 0.15090(3) 0.24433(6) 0.02101(14) Uani 1 1 d . . . . .
O1 O 0.4728(2) 0.13674(10) 0.00133(16) 0.0397(5) Uani 1 1 d . . . . .
O2 O 0.6976(2) 0.24527(10) 0.15440(17) 0.0389(5) Uani 1 1 d . . . . .
O3 O 0.38500(16) 0.10696(9) 0.24938(14) 0.0238(4) Uani 1 1 d . . . . .
O4 O 0.31878(15) 0.22748(8) 0.23784(14) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.4940(3) 0.13801(12) 0.0893(2) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.6468(2) 0.20658(13) 0.1903(2) 0.0270(6) Uani 1 1 d . . . . .
C3 C 0.5175(2) 0.21192(13) 0.3547(2) 0.0261(5) Uani 1 1 d . . . . .
H3A H 0.486044 0.181429 0.391487 0.031 Uiso 1 1 calc R U . . .
H3B H 0.600310 0.222467 0.374921 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4408(2) 0.24172(13) 0.2697(2) 0.0248(5) Uani 1 1 d . . . . .
C5 C 0.4693(2) 0.30513(13) 0.2269(2) 0.0323(6) Uani 1 1 d . . . . .
H5A H 0.444111 0.303307 0.153614 0.049 Uiso 1 1 calc R U . . .
H5B H 0.555835 0.313152 0.249444 0.049 Uiso 1 1 calc R U . . .
H5C H 0.426221 0.339542 0.250113 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6291(2) 0.03246(12) 0.23487(19) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.7259(2) 0.07764(12) 0.2382(2) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.7529(2) 0.11066(13) 0.3345(2) 0.0260(5) Uani 1 1 d . . . . .
C9 C 0.6739(2) 0.08416(13) 0.39129(19) 0.0265(5) Uani 1 1 d . . . . .
C10 C 0.6022(2) 0.03516(13) 0.3315(2) 0.0242(5) Uani 1 1 d . . . . .
C11 C 0.5801(3) -0.01612(14) 0.1520(2) 0.0307(6) Uani 1 1 d . . . . .
H11A H 0.626618 -0.055591 0.166986 0.046 Uiso 1 1 calc R U . . .
H11B H 0.586525 0.001040 0.087932 0.046 Uiso 1 1 calc R U . . .
H11C H 0.495720 -0.024973 0.147968 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7995(3) 0.08213(15) 0.1610(2) 0.0353(7) Uani 1 1 d . . . . .
H12A H 0.852021 0.044887 0.167334 0.053 Uiso 1 1 calc R U . . .
H12B H 0.848361 0.120912 0.173037 0.053 Uiso 1 1 calc R U . . .
H12C H 0.745029 0.083468 0.093422 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8576(3) 0.15644(16) 0.3761(3) 0.0386(7) Uani 1 1 d . . . . .
H13A H 0.930233 0.131958 0.406811 0.058 Uiso 1 1 calc R U . . .
H13B H 0.838296 0.184145 0.426450 0.058 Uiso 1 1 calc R U . . .
H13C H 0.871242 0.182482 0.321493 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6761(3) 0.10082(16) 0.4998(2) 0.0400(7) Uani 1 1 d . . . . .
H14A H 0.593671 0.102802 0.505945 0.060 Uiso 1 1 calc R U . . .
H14B H 0.715066 0.142198 0.517479 0.060 Uiso 1 1 calc R U . . .
H14C H 0.720799 0.068075 0.544932 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5114(3) -0.00696(14) 0.3634(2) 0.0342(6) Uani 1 1 d . . . . .
H15A H 0.553988 -0.039059 0.411070 0.051 Uiso 1 1 calc R U . . .
H15B H 0.459901 -0.028155 0.304521 0.051 Uiso 1 1 calc R U . . .
H15C H 0.461881 0.019302 0.395211 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2140(2) 0.13547(12) 0.3632(2) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.2206(2) 0.17967(13) 0.4438(2) 0.0251(5) Uani 1 1 d . . . . .
C18 C 0.1911(2) 0.15946(14) 0.5322(2) 0.0260(5) Uani 1 1 d . . . . .
H18 H 0.196671 0.189308 0.584645 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1538(2) 0.09652(14) 0.5451(2) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.1440(2) 0.05336(13) 0.4645(2) 0.0247(5) Uani 1 1 d . . . . .
H20 H 0.117379 0.011193 0.470767 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1728(2) 0.07127(12) 0.37465(19) 0.0224(5) Uani 1 1 d . . . . .
C22 C 0.2572(3) 0.25043(14) 0.4417(2) 0.0341(6) Uani 1 1 d . . . . .
H22A H 0.237874 0.273211 0.497105 0.051 Uiso 1 1 calc R U . . .
H22B H 0.213355 0.269617 0.378074 0.051 Uiso 1 1 calc R U . . .
H22C H 0.343696 0.253265 0.448735 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1212(3) 0.07632(16) 0.6413(2) 0.0360(7) Uani 1 1 d . . . . .
H23A H 0.180077 0.094009 0.699600 0.054 Uiso 1 1 calc R U . . .
H23B H 0.121763 0.029769 0.646007 0.054 Uiso 1 1 calc R U . . .
H23C H 0.041096 0.092319 0.639692 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1569(2) 0.02152(13) 0.2911(2) 0.0263(5) Uani 1 1 d . . . . .
H24A H 0.130576 -0.018841 0.313681 0.039 Uiso 1 1 calc R U . . .
H24B H 0.233494 0.015208 0.274810 0.039 Uiso 1 1 calc R U . . .
H24C H 0.096480 0.036428 0.231559 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1352(2) 0.14526(12) 0.1258(2) 0.0235(5) Uani 1 1 d . . . . .
C26 C 0.0372(2) 0.19041(13) 0.1137(2) 0.0268(5) Uani 1 1 d . . . . .
C27 C -0.0611(3) 0.18825(14) 0.0272(2) 0.0341(6) Uani 1 1 d . . . . .
H27 H -0.124137 0.218208 0.020856 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0690(3) 0.14329(15) -0.0499(3) 0.0406(8) Uani 1 1 d . . . . .
C29 C 0.0264(3) 0.09933(15) -0.0382(2) 0.0354(7) Uani 1 1 d . . . . .
H29 H 0.022933 0.068680 -0.089189 0.043 Uiso 1 1 calc R U . . .
C30 C 0.1273(2) 0.09929(13) 0.0472(2) 0.0270(6) Uani 1 1 d . . . . .
C31 C 0.0340(2) 0.24048(14) 0.1941(2) 0.0300(6) Uani 1 1 d . . . . .
H31A H -0.041779 0.264048 0.174128 0.045 Uiso 1 1 calc R U . . .
H31B H 0.101252 0.270087 0.201023 0.045 Uiso 1 1 calc R U . . .
H31C H 0.040575 0.219184 0.258172 0.045 Uiso 1 1 calc R U . . .
C32 C -0.1794(4) 0.14171(18) -0.1418(3) 0.0624(12) Uani 1 1 d . . . . .
H32A H -0.252695 0.138651 -0.119384 0.094 Uiso 1 1 calc R U . . .
H32B H -0.173855 0.104728 -0.183455 0.094 Uiso 1 1 calc R U . . .
H32C H -0.181690 0.180735 -0.181014 0.094 Uiso 1 1 calc R U . . .
C33 C 0.2234(3) 0.04772(15) 0.0495(2) 0.0346(6) Uani 1 1 d . . . . .
H33A H 0.186834 0.005463 0.047099 0.052 Uiso 1 1 calc R U . . .
H33B H 0.288218 0.051886 0.111308 0.052 Uiso 1 1 calc R U . . .
H33C H 0.256043 0.053108 -0.008303 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
W C2 1.970(3) . ?
W C1 1.977(3) . ?
W O3 2.0877(18) . ?
W C7 2.270(3) . ?
W C6 2.308(2) . ?
W C8 2.309(3) . ?
W C3 2.324(3) . ?
W C9 2.392(3) . ?
W C10 2.424(3) . ?
W C4 2.616(3) . ?
Si O3 1.5968(19) . ?
Si O4 1.6907(19) . ?
Si C25 1.886(3) . ?
Si C16 1.896(3) . ?
O1 C1 1.154(3) . ?
O2 C2 1.163(3) . ?
O4 C4 1.365(3) . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.499(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C10 1.426(3) . ?
C6 C7 1.429(4) . ?
C6 C11 1.497(4) . ?
C7 C8 1.432(4) . ?
C7 C12 1.507(4) . ?
C8 C9 1.436(4) . ?
C8 C13 1.502(4) . ?
C9 C10 1.409(4) . ?
C9 C14 1.507(4) . ?
C10 C15 1.495(4) . ?
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 1.410(4) . ?
C16 C21 1.424(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.517(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(4) . ?
C19 C23 1.509(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C24 1.503(3) . ?
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 C30 1.412(4) . ?
C25 C26 1.423(4) . ?
C26 C27 1.387(4) . ?
C26 C31 1.508(4) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(5) . ?
C28 C32 1.514(5) . ?
C29 C30 1.395(4) . ?
C29 H29 0.9300 . ?
C30 C33 1.514(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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 W C1 73.71(11) . . ?
C2 W O3 144.25(9) . . ?
C1 W O3 88.83(10) . . ?
C2 W C7 83.08(10) . . ?
C1 W C7 94.07(10) . . ?
O3 W C7 130.01(8) . . ?
C2 W C6 116.85(10) . . ?
C1 W C6 90.78(10) . . ?
O3 W C6 93.81(8) . . ?
C7 W C6 36.36(9) . . ?
C2 W C8 81.86(10) . . ?
C1 W C8 127.53(11) . . ?
O3 W C8 131.96(9) . . ?
C7 W C8 36.45(9) . . ?
C6 W C8 60.27(9) . . ?
C2 W C3 87.60(10) . . ?
C1 W C3 127.34(10) . . ?
O3 W C3 78.48(8) . . ?
C7 W C3 132.71(9) . . ?
C6 W C3 140.38(9) . . ?
C8 W C3 96.37(9) . . ?
C2 W C9 114.14(10) . . ?
C1 W C9 149.26(10) . . ?
O3 W C9 96.91(8) . . ?
C7 W C9 59.38(9) . . ?
C6 W C9 58.81(9) . . ?
C8 W C9 35.52(9) . . ?
C3 W C9 83.34(9) . . ?
C2 W C10 138.42(10) . . ?
C1 W C10 120.58(10) . . ?
O3 W C10 77.31(8) . . ?
C7 W C10 58.53(9) . . ?
C6 W C10 34.97(8) . . ?
C8 W C10 58.11(9) . . ?
C3 W C10 106.16(9) . . ?
C9 W C10 34.01(9) . . ?
C2 W C4 77.44(10) . . ?
C1 W C4 95.38(9) . . ?
O3 W C4 73.38(7) . . ?
C7 W C4 154.96(9) . . ?
C6 W C4 165.60(9) . . ?
C8 W C4 123.79(9) . . ?
C3 W C4 31.98(8) . . ?
C9 W C4 115.22(8) . . ?
C10 W C4 132.58(8) . . ?
O3 Si O4 103.59(9) . . ?
O3 Si C25 117.69(11) . . ?
O4 Si C25 102.64(10) . . ?
O3 Si C16 108.71(11) . . ?
O4 Si C16 113.15(10) . . ?
C25 Si C16 110.84(11) . . ?
Si O3 W 127.84(10) . . ?
C4 O4 Si 121.16(17) . . ?
O1 C1 W 170.8(3) . . ?
O2 C2 W 175.1(2) . . ?
C4 C3 W 85.66(16) . . ?
C4 C3 H3A 120.0 . . ?
W C3 H3A 94.9 . . ?
C4 C3 H3B 120.0 . . ?
W C3 H3B 89.4 . . ?
H3A C3 H3B 120.0 . . ?
O4 C4 C3 121.6(2) . . ?
O4 C4 C5 111.6(2) . . ?
C3 C4 C5 123.7(2) . . ?
O4 C4 W 106.55(16) . . ?
C3 C4 W 62.37(14) . . ?
C5 C4 W 119.06(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C6 C7 107.2(2) . . ?
C10 C6 C11 126.2(2) . . ?
C7 C6 C11 125.9(2) . . ?
C10 C6 W 76.97(15) . . ?
C7 C6 W 70.38(14) . . ?
C11 C6 W 125.57(18) . . ?
C6 C7 C8 108.2(2) . . ?
C6 C7 C12 125.5(2) . . ?
C8 C7 C12 125.7(2) . . ?
C6 C7 W 73.26(14) . . ?
C8 C7 W 73.23(14) . . ?
C12 C7 W 126.53(19) . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 C13 126.6(3) . . ?
C9 C8 C13 125.3(3) . . ?
C7 C8 W 70.32(14) . . ?
C9 C8 W 75.40(15) . . ?
C13 C8 W 127.24(19) . . ?
C10 C9 C8 108.0(2) . . ?
C10 C9 C14 125.6(3) . . ?
C8 C9 C14 126.1(3) . . ?
C10 C9 W 74.28(14) . . ?
C8 C9 W 69.09(14) . . ?
C14 C9 W 126.86(18) . . ?
C9 C10 C6 109.0(2) . . ?
C9 C10 C15 125.7(2) . . ?
C6 C10 C15 125.3(2) . . ?
C9 C10 W 71.72(15) . . ?
C6 C10 W 68.06(14) . . ?
C15 C10 W 125.87(18) . . ?
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 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.7(2) . . ?
C17 C16 Si 126.18(19) . . ?
C21 C16 Si 115.90(18) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 C22 115.6(2) . . ?
C16 C17 C22 124.3(2) . . ?
C19 C18 C17 122.6(2) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C20 117.4(2) . . ?
C18 C19 C23 121.3(2) . . ?
C20 C19 C23 121.3(3) . . ?
C19 C20 C21 122.1(2) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 120.1(2) . . ?
C20 C21 C24 118.2(2) . . ?
C16 C21 C24 121.8(2) . . ?
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 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.4(2) . . ?
C30 C25 Si 124.2(2) . . ?
C26 C25 Si 118.4(2) . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 C31 117.8(3) . . ?
C25 C26 C31 122.1(2) . . ?
C28 C27 C26 122.6(3) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 C32 120.8(3) . . ?
C29 C28 C32 121.9(3) . . ?
C28 C29 C30 122.5(3) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 C33 116.3(3) . . ?
C25 C30 C33 123.6(2) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
O4 Si O3 W -3.90(15) . . . . ?
C25 Si O3 W 108.50(14) . . . . ?
C16 Si O3 W -124.50(13) . . . . ?
O3 Si O4 C4 -21.1(2) . . . . ?
C25 Si O4 C4 -144.05(19) . . . . ?
C16 Si O4 C4 96.4(2) . . . . ?
Si O4 C4 C3 -37.4(3) . . . . ?
Si O4 C4 C5 161.43(18) . . . . ?
Si O4 C4 W 29.9(2) . . . . ?
W C3 C4 O4 93.2(2) . . . . ?
W C3 C4 C5 -108.0(2) . . . . ?
C10 C6 C7 C8 -3.4(3) . . . . ?
C11 C6 C7 C8 -174.3(2) . . . . ?
W C6 C7 C8 65.41(17) . . . . ?
C10 C6 C7 C12 167.9(3) . . . . ?
C11 C6 C7 C12 -3.0(4) . . . . ?
W C6 C7 C12 -123.3(3) . . . . ?
C10 C6 C7 W -68.82(17) . . . . ?
C11 C6 C7 W 120.3(3) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C12 C7 C8 C9 -169.8(3) . . . . ?
W C7 C8 C9 66.88(17) . . . . ?
C6 C7 C8 C13 172.2(3) . . . . ?
C12 C7 C8 C13 1.0(4) . . . . ?
W C7 C8 C13 -122.3(3) . . . . ?
C6 C7 C8 W -65.43(18) . . . . ?
C12 C7 C8 W 123.3(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C13 C8 C9 C10 -169.8(3) . . . . ?
W C8 C9 C10 64.60(18) . . . . ?
C7 C8 C9 C14 175.4(3) . . . . ?
C13 C8 C9 C14 4.5(4) . . . . ?
W C8 C9 C14 -121.1(3) . . . . ?
C7 C8 C9 W -63.50(17) . . . . ?
C13 C8 C9 W 125.6(3) . . . . ?
C8 C9 C10 C6 -3.3(3) . . . . ?
C14 C9 C10 C6 -177.6(2) . . . . ?
W C9 C10 C6 57.98(17) . . . . ?
C8 C9 C10 C15 177.3(2) . . . . ?
C14 C9 C10 C15 2.9(4) . . . . ?
W C9 C10 C15 -121.5(3) . . . . ?
C8 C9 C10 W -61.24(17) . . . . ?
C14 C9 C10 W 124.4(3) . . . . ?
C7 C6 C10 C9 4.1(3) . . . . ?
C11 C6 C10 C9 175.0(2) . . . . ?
W C6 C10 C9 -60.22(18) . . . . ?
C7 C6 C10 C15 -176.4(2) . . . . ?
C11 C6 C10 C15 -5.5(4) . . . . ?
W C6 C10 C15 119.3(3) . . . . ?
C7 C6 C10 W 64.36(17) . . . . ?
C11 C6 C10 W -124.8(3) . . . . ?
O3 Si C16 C17 110.8(2) . . . . ?
O4 Si C16 C17 -3.7(3) . . . . ?
C25 Si C16 C17 -118.4(2) . . . . ?
O3 Si C16 C21 -63.8(2) . . . . ?
O4 Si C16 C21 -178.28(17) . . . . ?
C25 Si C16 C21 67.0(2) . . . . ?
C21 C16 C17 C18 2.0(4) . . . . ?
Si C16 C17 C18 -172.5(2) . . . . ?
C21 C16 C17 C22 -177.2(2) . . . . ?
Si C16 C17 C22 8.3(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C22 C17 C18 C19 178.8(2) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C17 C18 C19 C23 -179.4(3) . . . . ?
C18 C19 C20 C21 1.4(4) . . . . ?
C23 C19 C20 C21 179.5(2) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C19 C20 C21 C24 -178.8(2) . . . . ?
C17 C16 C21 C20 -1.8(4) . . . . ?
Si C16 C21 C20 173.23(19) . . . . ?
C17 C16 C21 C24 177.1(2) . . . . ?
Si C16 C21 C24 -7.8(3) . . . . ?
O3 Si C25 C30 8.1(3) . . . . ?
O4 Si C25 C30 121.0(2) . . . . ?
C16 Si C25 C30 -117.9(2) . . . . ?
O3 Si C25 C26 -171.38(18) . . . . ?
O4 Si C25 C26 -58.4(2) . . . . ?
C16 Si C25 C26 62.6(2) . . . . ?
C30 C25 C26 C27 -0.1(4) . . . . ?
Si C25 C26 C27 179.4(2) . . . . ?
C30 C25 C26 C31 178.3(2) . . . . ?
Si C25 C26 C31 -2.3(3) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C31 C26 C27 C28 -178.4(3) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C26 C27 C28 C32 178.6(3) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C32 C28 C29 C30 -178.5(3) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C28 C29 C30 C33 179.3(3) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
Si C25 C30 C29 -179.4(2) . . . . ?
C26 C25 C30 C33 -179.2(2) . . . . ?
Si C25 C30 C33 1.3(4) . . . . ?

_refine_diff_density_max         1.392
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.091

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 2195111'
loop_
_audit_author_name
_audit_author_address
'Takako Muraoka'
;Gunma University
Japan
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2022-11-11 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         'C33 H42 Mo O4 Si'
_chemical_formula_sum            'C33 H42 Mo O4 Si'
_chemical_formula_weight         626.69

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.343(3)
_cell_length_b                   14.711(4)
_cell_length_c                   16.766(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.300(5)
_cell_angle_gamma                90
_cell_volume                     3025.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6696
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.508
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.826
_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 5.814
_diffrn_reflns_number            48919
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.769
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6932
_reflns_number_gt                5077
_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)+(0.0761P)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         6932
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.55459(2) 0.17916(2) 0.17742(2) 0.02840(12) Uani 1 1 d . . . . .
Si Si 0.66951(8) 0.18874(6) 0.01345(6) 0.0309(2) Uani 1 1 d . . . . .
O1 O 0.5556(3) 0.3892(2) 0.15246(19) 0.0577(8) Uani 1 1 d . . . . .
O2 O 0.3149(3) 0.2487(2) 0.1750(2) 0.0624(9) Uani 1 1 d . . . . .
O3 O 0.6846(2) 0.16095(16) 0.10575(15) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.5360(2) 0.17220(17) -0.01760(16) 0.0353(6) Uani 1 1 d . . . . .
C1 C 0.5579(3) 0.3103(3) 0.1549(2) 0.0388(9) Uani 1 1 d . . . . .
C2 C 0.4022(3) 0.2201(3) 0.1756(2) 0.0429(9) Uani 1 1 d . . . . .
C16 C 0.7418(3) 0.1149(2) -0.0573(2) 0.0344(8) Uani 1 1 d . . . . .
C21 C 0.8116(3) 0.0423(3) -0.0305(2) 0.0372(8) Uani 1 1 d . . . . .
C20 C 0.8593(3) -0.0105(3) -0.0877(3) 0.0414(9) Uani 1 1 d . . . . .
H20 H 0.904814 -0.058241 -0.069587 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8417(3) 0.0053(3) -0.1689(3) 0.0415(9) Uani 1 1 d . . . . .
C18 C 0.7731(3) 0.0764(3) -0.1938(2) 0.0390(9) Uani 1 1 d . . . . .
H18 H 0.760032 0.088686 -0.248464 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7229(3) 0.1303(2) -0.1407(2) 0.0349(8) Uani 1 1 d . . . . .
C24 C 0.8369(3) 0.0165(3) 0.0565(3) 0.0455(10) Uani 1 1 d . . . . .
H24A H 0.871614 0.066686 0.085655 0.068 Uiso 1 1 calc R U . . .
H24B H 0.884634 -0.035150 0.060862 0.068 Uiso 1 1 calc R U . . .
H24C H 0.770425 0.001621 0.078422 0.068 Uiso 1 1 calc R U . . .
C23 C 0.8971(4) -0.0507(3) -0.2288(3) 0.0518(11) Uani 1 1 d . . . . .
H23A H 0.954295 -0.015628 -0.248155 0.078 Uiso 1 1 calc R U . . .
H23B H 0.844628 -0.067213 -0.272963 0.078 Uiso 1 1 calc R U . . .
H23C H 0.927288 -0.104758 -0.203048 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6484(3) 0.2057(3) -0.1754(2) 0.0399(9) Uani 1 1 d . . . . .
H22A H 0.643356 0.203699 -0.232944 0.060 Uiso 1 1 calc R U . . .
H22B H 0.677492 0.263418 -0.156884 0.060 Uiso 1 1 calc R U . . .
H22C H 0.577246 0.197759 -0.158438 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7075(3) 0.3129(2) 0.0007(2) 0.0322(8) Uani 1 1 d . . . . .
C30 C 0.8155(3) 0.3365(2) 0.0295(2) 0.0345(8) Uani 1 1 d . . . . .
C29 C 0.8506(3) 0.4268(3) 0.0286(2) 0.0368(8) Uani 1 1 d . . . . .
H29 H 0.921859 0.440820 0.048638 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7816(3) 0.4961(3) -0.0016(2) 0.0389(9) Uani 1 1 d . . . . .
C27 C 0.6766(3) 0.4727(3) -0.0310(2) 0.0381(8) Uani 1 1 d . . . . .
H27 H 0.630151 0.518202 -0.052818 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6370(3) 0.3845(2) -0.0296(2) 0.0352(8) Uani 1 1 d . . . . .
C33 C 0.8978(3) 0.2667(3) 0.0646(2) 0.0407(9) Uani 1 1 d . . . . .
H33A H 0.872442 0.239503 0.111171 0.061 Uiso 1 1 calc R U . . .
H33B H 0.966615 0.295954 0.079527 0.061 Uiso 1 1 calc R U . . .
H33C H 0.906509 0.220564 0.025349 0.061 Uiso 1 1 calc R U . . .
C32 C 0.8210(4) 0.5937(3) -0.0027(3) 0.0531(11) Uani 1 1 d . . . . .
H32A H 0.813094 0.615752 -0.056939 0.080 Uiso 1 1 calc R U . . .
H32B H 0.896271 0.596418 0.018705 0.080 Uiso 1 1 calc R U . . .
H32C H 0.778415 0.630619 0.029303 0.080 Uiso 1 1 calc R U . . .
C31 C 0.5188(3) 0.3705(3) -0.0591(3) 0.0438(9) Uani 1 1 d . . . . .
H31A H 0.487649 0.426956 -0.079148 0.066 Uiso 1 1 calc R U . . .
H31B H 0.480669 0.349538 -0.015661 0.066 Uiso 1 1 calc R U . . .
H31C H 0.512425 0.326103 -0.101300 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4906(3) 0.0670(2) 0.0850(2) 0.0342(8) Uani 1 1 d . . . . .
H3A H 0.546507 0.026252 0.069609 0.041 Uiso 1 1 calc R U . . .
H3B H 0.427612 0.033792 0.099214 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4661(3) 0.1378(3) 0.0327(2) 0.0343(8) Uani 1 1 d . . . . .
C5 C 0.3511(3) 0.1679(3) 0.0073(3) 0.0432(9) Uani 1 1 d . . . . .
H5A H 0.347932 0.233071 0.006564 0.065 Uiso 1 1 calc R U . . .
H5B H 0.303922 0.144895 0.044479 0.065 Uiso 1 1 calc R U . . .
H5C H 0.327977 0.144840 -0.045409 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5654(3) 0.2058(3) 0.3117(2) 0.0379(8) Uani 1 1 d . . . . .
C8 C 0.5104(3) 0.1207(3) 0.2974(2) 0.0383(9) Uani 1 1 d . . . . .
C9 C 0.5866(3) 0.0568(2) 0.2718(2) 0.0379(8) Uani 1 1 d . . . . .
C10 C 0.6861(3) 0.1008(3) 0.2706(2) 0.0371(8) Uani 1 1 d . . . . .
C6 C 0.6734(3) 0.1946(3) 0.2910(2) 0.0370(8) Uani 1 1 d . . . . .
C12 C 0.5225(4) 0.2881(3) 0.3509(3) 0.0517(11) Uani 1 1 d . . . . .
H12A H 0.548393 0.288093 0.407026 0.077 Uiso 1 1 calc R U . . .
H12B H 0.444279 0.286878 0.344416 0.077 Uiso 1 1 calc R U . . .
H12C H 0.547473 0.342031 0.326314 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3972(4) 0.0970(4) 0.3185(3) 0.0549(12) Uani 1 1 d . . . . .
H13A H 0.363810 0.054098 0.280167 0.082 Uiso 1 1 calc R U . . .
H13B H 0.353591 0.151068 0.317387 0.082 Uiso 1 1 calc R U . . .
H13C H 0.402653 0.070715 0.371182 0.082 Uiso 1 1 calc R U . . .
C14 C 0.5638(4) -0.0433(3) 0.2557(3) 0.0523(11) Uani 1 1 d . . . . .
H14A H 0.596996 -0.061802 0.209091 0.078 Uiso 1 1 calc R U . . .
H14B H 0.486535 -0.052919 0.246521 0.078 Uiso 1 1 calc R U . . .
H14C H 0.593531 -0.078375 0.301142 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7917(4) 0.0593(3) 0.2530(3) 0.0541(11) Uani 1 1 d . . . . .
H15A H 0.837130 0.048990 0.302447 0.081 Uiso 1 1 calc R U . . .
H15B H 0.828029 0.099859 0.219820 0.081 Uiso 1 1 calc R U . . .
H15C H 0.777683 0.002559 0.225597 0.081 Uiso 1 1 calc R U . . .
C11 C 0.7653(4) 0.2621(3) 0.2997(3) 0.0535(11) Uani 1 1 d . . . . .
H11A H 0.737352 0.321273 0.310238 0.080 Uiso 1 1 calc R U . . .
H11B H 0.799591 0.263831 0.251014 0.080 Uiso 1 1 calc R U . . .
H11C H 0.817852 0.244308 0.343434 0.080 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 C1 1.967(4) . ?
Mo C2 1.972(4) . ?
Mo O3 2.124(2) . ?
Mo C7 2.274(4) . ?
Mo C6 2.284(4) . ?
Mo C8 2.307(4) . ?
Mo C3 2.341(4) . ?
Mo C9 2.400(4) . ?
Mo C10 2.419(4) . ?
Mo C4 2.620(4) . ?
Si O3 1.592(3) . ?
Si O4 1.691(3) . ?
Si C16 1.901(4) . ?
Si C25 1.904(4) . ?
O1 C1 1.162(4) . ?
O2 C2 1.156(5) . ?
O4 C4 1.368(4) . ?
C16 C17 1.410(5) . ?
C16 C21 1.415(5) . ?
C21 C20 1.412(5) . ?
C21 C24 1.505(6) . ?
C20 C19 1.374(6) . ?
C20 H20 0.9300 . ?
C19 C18 1.382(6) . ?
C19 C23 1.518(5) . ?
C18 C17 1.388(5) . ?
C18 H18 0.9300 . ?
C17 C22 1.516(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 C30 1.411(5) . ?
C25 C26 1.424(5) . ?
C30 C29 1.398(5) . ?
C30 C33 1.517(5) . ?
C29 C28 1.387(5) . ?
C29 H29 0.9300 . ?
C28 C27 1.379(6) . ?
C28 C32 1.516(6) . ?
C27 C26 1.388(5) . ?
C27 H27 0.9300 . ?
C26 C31 1.502(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C3 C4 1.373(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.503(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 C6 1.423(6) . ?
C7 C8 1.431(5) . ?
C7 C12 1.502(5) . ?
C8 C9 1.428(5) . ?
C8 C13 1.519(6) . ?
C9 C10 1.390(5) . ?
C9 C14 1.517(5) . ?
C10 C6 1.436(5) . ?
C10 C15 1.497(6) . ?
C6 C11 1.503(6) . ?
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 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C1 Mo C2 74.78(18) . . ?
C1 Mo O3 88.96(14) . . ?
C2 Mo O3 143.89(14) . . ?
C1 Mo C7 91.23(16) . . ?
C2 Mo C7 85.14(16) . . ?
O3 Mo C7 128.00(13) . . ?
C1 Mo C6 92.15(15) . . ?
C2 Mo C6 120.44(15) . . ?
O3 Mo C6 91.64(12) . . ?
C7 Mo C6 36.39(14) . . ?
C1 Mo C8 123.05(15) . . ?
C2 Mo C8 79.13(16) . . ?
O3 Mo C8 135.35(12) . . ?
C7 Mo C8 36.41(14) . . ?
C6 Mo C8 60.12(14) . . ?
C1 Mo C3 125.19(15) . . ?
C2 Mo C3 87.30(15) . . ?
O3 Mo C3 75.96(11) . . ?
C7 Mo C3 139.08(13) . . ?
C6 Mo C3 139.60(13) . . ?
C8 Mo C3 102.68(13) . . ?
C1 Mo C9 148.96(15) . . ?
C2 Mo C9 109.09(16) . . ?
O3 Mo C9 101.44(12) . . ?
C7 Mo C9 59.28(13) . . ?
C6 Mo C9 58.74(13) . . ?
C8 Mo C9 35.25(13) . . ?
C3 Mo C9 85.82(13) . . ?
C1 Mo C10 124.42(16) . . ?
C2 Mo C10 136.66(15) . . ?
O3 Mo C10 79.06(11) . . ?
C7 Mo C10 58.70(13) . . ?
C6 Mo C10 35.41(13) . . ?
C8 Mo C10 57.67(13) . . ?
C3 Mo C10 104.21(13) . . ?
C9 Mo C10 33.53(13) . . ?
C1 Mo C4 93.72(15) . . ?
C2 Mo C4 75.90(14) . . ?
O3 Mo C4 73.20(11) . . ?
C7 Mo C4 158.35(13) . . ?
C6 Mo C4 163.61(13) . . ?
C8 Mo C4 127.31(13) . . ?
C3 Mo C4 31.49(12) . . ?
C9 Mo C4 117.25(12) . . ?
C10 Mo C4 132.01(12) . . ?
O3 Si O4 105.56(13) . . ?
O3 Si C16 116.56(16) . . ?
O4 Si C16 103.55(15) . . ?
O3 Si C25 110.58(16) . . ?
O4 Si C25 110.32(15) . . ?
C16 Si C25 109.88(16) . . ?
Si O3 Mo 120.18(14) . . ?
C4 O4 Si 121.5(2) . . ?
O1 C1 Mo 170.2(4) . . ?
O2 C2 Mo 176.4(4) . . ?
C17 C16 C21 117.7(3) . . ?
C17 C16 Si 119.3(3) . . ?
C21 C16 Si 123.0(3) . . ?
C20 C21 C16 118.9(4) . . ?
C20 C21 C24 117.6(4) . . ?
C16 C21 C24 123.5(3) . . ?
C19 C20 C21 123.3(4) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C23 122.0(4) . . ?
C18 C19 C23 121.1(4) . . ?
C19 C18 C17 122.7(4) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 C22 117.8(4) . . ?
C16 C17 C22 121.7(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
C30 C25 C26 117.3(3) . . ?
C30 C25 Si 115.6(3) . . ?
C26 C25 Si 126.9(3) . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 C33 116.9(3) . . ?
C25 C30 C33 122.3(3) . . ?
C28 C29 C30 121.6(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C27 C28 C29 117.5(4) . . ?
C27 C28 C32 121.4(4) . . ?
C29 C28 C32 121.1(4) . . ?
C28 C27 C26 123.2(4) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 C31 117.0(3) . . ?
C25 C26 C31 123.3(3) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C3 Mo 85.5(2) . . ?
C4 C3 H3A 114.4 . . ?
Mo C3 H3A 114.4 . . ?
C4 C3 H3B 114.4 . . ?
Mo C3 H3B 114.4 . . ?
H3A C3 H3B 111.5 . . ?
O4 C4 C3 124.4(3) . . ?
O4 C4 C5 110.8(3) . . ?
C3 C4 C5 122.6(3) . . ?
O4 C4 Mo 105.0(2) . . ?
C3 C4 Mo 63.0(2) . . ?
C5 C4 Mo 118.6(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C7 C8 107.3(3) . . ?
C6 C7 C12 125.7(4) . . ?
C8 C7 C12 126.6(4) . . ?
C6 C7 Mo 72.2(2) . . ?
C8 C7 Mo 73.0(2) . . ?
C12 C7 Mo 125.9(3) . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 C13 124.9(4) . . ?
C7 C8 C13 126.4(4) . . ?
C9 C8 Mo 75.9(2) . . ?
C7 C8 Mo 70.6(2) . . ?
C13 C8 Mo 126.9(3) . . ?
C10 C9 C8 108.1(3) . . ?
C10 C9 C14 126.5(4) . . ?
C8 C9 C14 125.2(4) . . ?
C10 C9 Mo 74.0(2) . . ?
C8 C9 Mo 68.8(2) . . ?
C14 C9 Mo 126.6(3) . . ?
C9 C10 C6 108.9(3) . . ?
C9 C10 C15 127.1(4) . . ?
C6 C10 C15 124.0(4) . . ?
C9 C10 Mo 72.5(2) . . ?
C6 C10 Mo 67.2(2) . . ?
C15 C10 Mo 127.2(3) . . ?
C7 C6 C10 107.4(3) . . ?
C7 C6 C11 128.2(4) . . ?
C10 C6 C11 123.9(4) . . ?
C7 C6 Mo 71.4(2) . . ?
C10 C6 Mo 77.4(2) . . ?
C11 C6 Mo 123.8(3) . . ?
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 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?

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
O4 Si O3 Mo -31.00(18) . . . . ?
C16 Si O3 Mo -145.27(16) . . . . ?
C25 Si O3 Mo 88.31(18) . . . . ?
O3 Si O4 C4 -2.4(3) . . . . ?
C16 Si O4 C4 120.6(3) . . . . ?
C25 Si O4 C4 -121.9(3) . . . . ?
C17 C16 C21 C20 0.5(5) . . . . ?
Si C16 C21 C20 178.2(3) . . . . ?
C17 C16 C21 C24 -178.4(3) . . . . ?
Si C16 C21 C24 -0.7(5) . . . . ?
C16 C21 C20 C19 0.2(6) . . . . ?
C24 C21 C20 C19 179.2(4) . . . . ?
C21 C20 C19 C18 -0.4(6) . . . . ?
C21 C20 C19 C23 178.0(4) . . . . ?
C20 C19 C18 C17 -0.2(5) . . . . ?
C23 C19 C18 C17 -178.6(4) . . . . ?
C19 C18 C17 C16 1.0(5) . . . . ?
C19 C18 C17 C22 -179.3(3) . . . . ?
C21 C16 C17 C18 -1.1(5) . . . . ?
Si C16 C17 C18 -178.9(3) . . . . ?
C21 C16 C17 C22 179.3(3) . . . . ?
Si C16 C17 C22 1.5(5) . . . . ?
C26 C25 C30 C29 0.5(5) . . . . ?
Si C25 C30 C29 -175.5(3) . . . . ?
C26 C25 C30 C33 178.9(3) . . . . ?
Si C25 C30 C33 2.9(5) . . . . ?
C25 C30 C29 C28 -1.0(5) . . . . ?
C33 C30 C29 C28 -179.5(3) . . . . ?
C30 C29 C28 C27 -0.2(5) . . . . ?
C30 C29 C28 C32 -179.6(4) . . . . ?
C29 C28 C27 C26 1.8(5) . . . . ?
C32 C28 C27 C26 -178.7(4) . . . . ?
C28 C27 C26 C25 -2.3(6) . . . . ?
C28 C27 C26 C31 176.2(3) . . . . ?
C30 C25 C26 C27 1.1(5) . . . . ?
Si C25 C26 C27 176.6(3) . . . . ?
C30 C25 C26 C31 -177.4(3) . . . . ?
Si C25 C26 C31 -1.9(5) . . . . ?
Si O4 C4 C3 -42.2(5) . . . . ?
Si O4 C4 C5 154.2(3) . . . . ?
Si O4 C4 Mo 25.0(3) . . . . ?
Mo C3 C4 O4 90.1(3) . . . . ?
Mo C3 C4 C5 -108.2(3) . . . . ?
C6 C7 C8 C9 2.8(4) . . . . ?
C12 C7 C8 C9 -170.2(4) . . . . ?
Mo C7 C8 C9 67.3(3) . . . . ?
C6 C7 C8 C13 173.5(4) . . . . ?
C12 C7 C8 C13 0.5(7) . . . . ?
Mo C7 C8 C13 -122.0(4) . . . . ?
C6 C7 C8 Mo -64.5(3) . . . . ?
C12 C7 C8 Mo 122.5(4) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C13 C8 C9 C10 -170.6(4) . . . . ?
Mo C8 C9 C10 64.0(3) . . . . ?
C7 C8 C9 C14 175.7(4) . . . . ?
C13 C8 C9 C14 4.8(6) . . . . ?
Mo C8 C9 C14 -120.6(4) . . . . ?
C7 C8 C9 Mo -63.7(3) . . . . ?
C13 C8 C9 Mo 125.4(4) . . . . ?
C8 C9 C10 C6 -3.2(4) . . . . ?
C14 C9 C10 C6 -178.6(4) . . . . ?
Mo C9 C10 C6 57.4(3) . . . . ?
C8 C9 C10 C15 175.5(4) . . . . ?
C14 C9 C10 C15 0.2(6) . . . . ?
Mo C9 C10 C15 -123.8(4) . . . . ?
C8 C9 C10 Mo -60.7(3) . . . . ?
C14 C9 C10 Mo 124.0(4) . . . . ?
C8 C7 C6 C10 -4.7(4) . . . . ?
C12 C7 C6 C10 168.4(4) . . . . ?
Mo C7 C6 C10 -69.8(3) . . . . ?
C8 C7 C6 C11 -176.1(4) . . . . ?
C12 C7 C6 C11 -3.1(7) . . . . ?
Mo C7 C6 C11 118.8(4) . . . . ?
C8 C7 C6 Mo 65.1(3) . . . . ?
C12 C7 C6 Mo -121.9(4) . . . . ?
C9 C10 C6 C7 5.0(4) . . . . ?
C15 C10 C6 C7 -173.8(4) . . . . ?
Mo C10 C6 C7 65.7(3) . . . . ?
C9 C10 C6 C11 176.9(4) . . . . ?
C15 C10 C6 C11 -2.0(6) . . . . ?
Mo C10 C6 C11 -122.4(4) . . . . ?
C9 C10 C6 Mo -60.7(3) . . . . ?
C15 C10 C6 Mo 120.5(4) . . . . ?

_refine_diff_density_max         1.622
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2195110'
loop_
_audit_author_name
_audit_author_address
'Takako Muraoka'
;Gunma University
Japan
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2022-11-11 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         'C36 H55 Mo O3 P Si2'
_chemical_formula_sum            'C36 H55 Mo O3 P Si2'
_chemical_formula_weight         718.89

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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

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

_cell_length_a                   28.053(3)
_cell_length_b                   28.053(3)
_cell_length_c                   9.4610(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7445.5(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    17270
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.868
_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            130137
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.696
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8562
_reflns_number_gt                7651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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)+(0.0497P)²+1.7469P] 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_abs_structure_details 
;
 Flack x determined using 3194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8562
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001

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 0.21787(2) 0.47985(2) 0.14470(4) 0.01969(9) Uani 1 1 d . . . . .
P P 0.26285(4) 0.41760(3) 0.01507(12) 0.0230(2) Uani 1 1 d . . . . .
Si1 Si 0.28508(4) 0.55852(3) 0.00832(12) 0.0192(2) Uani 1 1 d . . . . .
Si2 Si 0.14952(4) 0.51926(4) -0.15820(13) 0.0279(2) Uani 1 1 d . . . . .
O1 O 0.13256(11) 0.41676(12) 0.0437(4) 0.0385(8) Uani 1 1 d . . . . .
O2 O 0.28546(9) 0.51367(9) 0.1135(3) 0.0221(6) Uani 1 1 d . . . . .
O3 O 0.23620(9) 0.55002(9) -0.0912(3) 0.0232(6) Uani 1 1 d . . . . .
C1 C 0.16376(15) 0.44140(15) 0.0783(5) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.20246(13) 0.51909(15) -0.0305(4) 0.0215(8) Uani 1 1 d . . . . .
C3 C 0.28663(15) 0.43793(14) -0.1538(5) 0.0269(8) Uani 1 1 d . . . . .
H3A H 0.309149 0.463130 -0.137832 0.040 Uiso 1 1 calc R U . . .
H3B H 0.261046 0.449480 -0.211824 0.040 Uiso 1 1 calc R U . . .
H3C H 0.302219 0.411884 -0.200642 0.040 Uiso 1 1 calc R U . . .
C4 C 0.31459(16) 0.39185(17) 0.1005(5) 0.0362(11) Uani 1 1 d . . . . .
H4A H 0.331315 0.371950 0.034502 0.054 Uiso 1 1 calc R U . . .
H4B H 0.304561 0.373073 0.179939 0.054 Uiso 1 1 calc R U . . .
H4C H 0.335313 0.416881 0.132309 0.054 Uiso 1 1 calc R U . . .
C5 C 0.23123(17) 0.36394(15) -0.0395(6) 0.0373(11) Uani 1 1 d . . . . .
H5A H 0.253507 0.341475 -0.078187 0.056 Uiso 1 1 calc R U . . .
H5B H 0.207935 0.371998 -0.109892 0.056 Uiso 1 1 calc R U . . .
H5C H 0.215580 0.350062 0.040811 0.056 Uiso 1 1 calc R U . . .
C6 C 0.28101(15) 0.61719(12) 0.1107(4) 0.0228(8) Uani 1 1 d . . . . .
C7 C 0.31934(15) 0.62840(14) 0.2008(5) 0.0261(9) Uani 1 1 d . . . . .
C8 C 0.31726(16) 0.66796(15) 0.2895(5) 0.0334(10) Uani 1 1 d . . . . .
H8 H 0.342672 0.674082 0.349967 0.040 Uiso 1 1 calc R U . . .
C9 C 0.27819(18) 0.69861(15) 0.2903(5) 0.0369(11) Uani 1 1 d . . . . .
C10 C 0.24154(17) 0.68846(15) 0.2009(5) 0.0345(10) Uani 1 1 d . . . . .
H10 H 0.215389 0.708836 0.199551 0.041 Uiso 1 1 calc R U . . .
C11 C 0.24129(15) 0.64870(14) 0.1105(5) 0.0290(9) Uani 1 1 d . . . . .
C12 C 0.36373(15) 0.59773(15) 0.2082(5) 0.0309(9) Uani 1 1 d . . . . .
H12A H 0.383879 0.608876 0.283307 0.046 Uiso 1 1 calc R U . . .
H12B H 0.380619 0.599667 0.120160 0.046 Uiso 1 1 calc R U . . .
H12C H 0.354830 0.565236 0.225922 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2771(2) 0.74239(19) 0.3848(7) 0.0571(16) Uani 1 1 d . . . . .
H13A H 0.244749 0.752520 0.397830 0.086 Uiso 1 1 calc R U . . .
H13B H 0.295076 0.767587 0.341333 0.086 Uiso 1 1 calc R U . . .
H13C H 0.290929 0.734736 0.474810 0.086 Uiso 1 1 calc R U . . .
C14 C 0.19784(16) 0.64173(15) 0.0194(5) 0.0337(10) Uani 1 1 d . . . . .
H14A H 0.176208 0.667810 0.033536 0.050 Uiso 1 1 calc R U . . .
H14B H 0.182417 0.612404 0.044826 0.050 Uiso 1 1 calc R U . . .
H14C H 0.207200 0.640514 -0.078092 0.050 Uiso 1 1 calc R U . . .
C15 C 0.33659(13) 0.56206(13) -0.1240(4) 0.0220(8) Uani 1 1 d . . . . .
C16 C 0.33241(14) 0.59363(13) -0.2409(5) 0.0246(9) Uani 1 1 d . . . . .
C17 C 0.36867(15) 0.59661(14) -0.3403(5) 0.0291(9) Uani 1 1 d . . . . .
H17 H 0.365004 0.617032 -0.416993 0.035 Uiso 1 1 calc R U . . .
C18 C 0.41020(15) 0.57005(15) -0.3288(5) 0.0332(10) Uani 1 1 d . . . . .
C19 C 0.41437(15) 0.53967(15) -0.2157(5) 0.0332(10) Uani 1 1 d . . . . .
H19 H 0.442005 0.521610 -0.206784 0.040 Uiso 1 1 calc R U . . .
C20 C 0.37861(14) 0.53478(14) -0.1129(5) 0.0273(9) Uani 1 1 d . . . . .
C21 C 0.28969(15) 0.62565(15) -0.2607(5) 0.0289(9) Uani 1 1 d . . . . .
H21A H 0.294138 0.644914 -0.343525 0.043 Uiso 1 1 calc R U . . .
H21B H 0.286198 0.645881 -0.179533 0.043 Uiso 1 1 calc R U . . .
H21C H 0.261558 0.606515 -0.271692 0.043 Uiso 1 1 calc R U . . .
C22 C 0.45018(19) 0.57581(19) -0.4343(6) 0.0487(14) Uani 1 1 d . . . . .
H22A H 0.478448 0.560766 -0.398472 0.073 Uiso 1 1 calc R U . . .
H22B H 0.456255 0.609112 -0.449228 0.073 Uiso 1 1 calc R U . . .
H22C H 0.441276 0.561227 -0.522191 0.073 Uiso 1 1 calc R U . . .
C23 C 0.38922(15) 0.50049(16) 0.0056(5) 0.0341(10) Uani 1 1 d . . . . .
H23A H 0.414992 0.512663 0.061760 0.051 Uiso 1 1 calc R U . . .
H23B H 0.398035 0.470118 -0.033181 0.051 Uiso 1 1 calc R U . . .
H23C H 0.361401 0.496836 0.063672 0.051 Uiso 1 1 calc R U . . .
C24 C 0.09100(15) 0.5216(2) -0.0646(6) 0.0404(11) Uani 1 1 d . . . . .
H24A H 0.065693 0.523140 -0.132788 0.061 Uiso 1 1 calc R U . . .
H24B H 0.089929 0.549396 -0.005387 0.061 Uiso 1 1 calc R U . . .
H24C H 0.087271 0.493581 -0.007565 0.061 Uiso 1 1 calc R U . . .
C25 C 0.15262(19) 0.46539(18) -0.2759(6) 0.0410(12) Uani 1 1 d . . . . .
H25A H 0.153572 0.437091 -0.218926 0.062 Uiso 1 1 calc R U . . .
H25B H 0.180837 0.467036 -0.333101 0.062 Uiso 1 1 calc R U . . .
H25C H 0.125020 0.464515 -0.335873 0.062 Uiso 1 1 calc R U . . .
C26 C 0.15274(17) 0.57208(18) -0.2787(6) 0.0395(11) Uani 1 1 d . . . . .
H26A H 0.126162 0.571531 -0.342585 0.059 Uiso 1 1 calc R U . . .
H26B H 0.181919 0.570978 -0.331598 0.059 Uiso 1 1 calc R U . . .
H26C H 0.151792 0.600818 -0.223676 0.059 Uiso 1 1 calc R U . . .
C27 C 0.16213(15) 0.47911(17) 0.3257(5) 0.0329(10) Uani 1 1 d . . . . .
C28 C 0.19397(14) 0.43969(14) 0.3508(5) 0.0278(8) Uani 1 1 d . . . . .
C29 C 0.23906(15) 0.45851(16) 0.3830(5) 0.0304(10) Uani 1 1 d . . . . .
C30 C 0.23485(18) 0.50913(17) 0.3828(5) 0.0362(11) Uani 1 1 d . . . . .
C31 C 0.18858(19) 0.52199(16) 0.3433(5) 0.0373(10) Uani 1 1 d . . . . .
C32 C 0.10814(17) 0.4761(3) 0.3187(6) 0.0570(16) Uani 1 1 d . . . . .
H32A H 0.098865 0.444658 0.289874 0.085 Uiso 1 1 calc R U . . .
H32B H 0.096425 0.498977 0.251629 0.085 Uiso 1 1 calc R U . . .
H32C H 0.094995 0.482869 0.410238 0.085 Uiso 1 1 calc R U . . .
C33 C 0.1800(2) 0.38839(17) 0.3637(7) 0.0480(13) Uani 1 1 d . . . . .
H33A H 0.206479 0.368563 0.337929 0.072 Uiso 1 1 calc R U . . .
H33B H 0.153595 0.381959 0.302017 0.072 Uiso 1 1 calc R U . . .
H33C H 0.170899 0.381750 0.459571 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2818(2) 0.4308(3) 0.4327(6) 0.0557(16) Uani 1 1 d . . . . .
H34A H 0.309276 0.440176 0.378799 0.084 Uiso 1 1 calc R U . . .
H34B H 0.276142 0.397371 0.419958 0.084 Uiso 1 1 calc R U . . .
H34C H 0.287337 0.437322 0.530959 0.084 Uiso 1 1 calc R U . . .
C35 C 0.2748(2) 0.5418(2) 0.4257(6) 0.066(2) Uani 1 1 d . . . . .
H35A H 0.265852 0.574214 0.406955 0.100 Uiso 1 1 calc R U . . .
H35B H 0.302919 0.534008 0.372832 0.100 Uiso 1 1 calc R U . . .
H35C H 0.281045 0.538004 0.524848 0.100 Uiso 1 1 calc R U . . .
C36 C 0.1679(3) 0.5716(2) 0.3375(7) 0.073(2) Uani 1 1 d . . . . .
H36A H 0.153190 0.578986 0.426466 0.110 Uiso 1 1 calc R U . . .
H36B H 0.144426 0.573155 0.263734 0.110 Uiso 1 1 calc R U . . .
H36C H 0.192820 0.594101 0.318580 0.110 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 C1 1.965(4) . ?
Mo C2 2.036(4) . ?
Mo O2 2.141(2) . ?
Mo C27 2.319(4) . ?
Mo C28 2.350(5) . ?
Mo C31 2.367(5) . ?
Mo C29 2.408(4) . ?
Mo C30 2.444(4) . ?
Mo P 2.4791(11) . ?
P C4 1.811(5) . ?
P C5 1.822(4) . ?
P C3 1.823(5) . ?
Si1 O2 1.604(3) . ?
Si1 O3 1.681(3) . ?
Si1 C6 1.913(4) . ?
Si1 C15 1.914(4) . ?
Si2 C24 1.866(4) . ?
Si2 C26 1.872(5) . ?
Si2 C25 1.879(5) . ?
Si2 C2 1.915(4) . ?
O1 C1 1.162(5) . ?
O3 C2 1.407(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.408(6) . ?
C6 C11 1.422(6) . ?
C7 C8 1.393(6) . ?
C7 C12 1.515(6) . ?
C8 C9 1.393(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(7) . ?
C9 C13 1.519(6) . ?
C10 C11 1.406(6) . ?
C10 H10 0.9300 . ?
C11 C14 1.505(6) . ?
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 C20 1.409(5) . ?
C15 C16 1.421(6) . ?
C16 C17 1.388(6) . ?
C16 C21 1.509(6) . ?
C17 C18 1.387(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(7) . ?
C18 C22 1.510(6) . ?
C19 C20 1.404(6) . ?
C19 H19 0.9300 . ?
C20 C23 1.507(6) . ?
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 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C31 1.423(7) . ?
C27 C28 1.441(6) . ?
C27 C32 1.518(6) . ?
C28 C29 1.404(6) . ?
C28 C33 1.497(6) . ?
C29 C30 1.425(6) . ?
C29 C34 1.504(7) . ?
C30 C31 1.398(7) . ?
C30 C35 1.503(7) . ?
C31 C36 1.508(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C1 Mo C2 82.67(17) . . ?
C1 Mo O2 152.05(15) . . ?
C2 Mo O2 80.58(13) . . ?
C1 Mo C27 73.17(18) . . ?
C2 Mo C27 117.56(15) . . ?
O2 Mo C27 134.66(14) . . ?
C1 Mo C28 77.41(17) . . ?
C2 Mo C28 150.95(15) . . ?
O2 Mo C28 125.41(13) . . ?
C27 Mo C28 35.96(14) . . ?
C1 Mo C31 105.06(18) . . ?
C2 Mo C31 107.60(16) . . ?
O2 Mo C31 101.27(15) . . ?
C27 Mo C31 35.34(16) . . ?
C28 Mo C31 58.78(15) . . ?
C1 Mo C29 110.72(17) . . ?
C2 Mo C29 161.67(16) . . ?
O2 Mo C29 91.17(12) . . ?
C27 Mo C29 58.18(15) . . ?
C28 Mo C29 34.31(15) . . ?
C31 Mo C29 57.76(16) . . ?
C1 Mo C30 129.02(17) . . ?
C2 Mo C30 127.58(17) . . ?
O2 Mo C30 78.78(13) . . ?
C27 Mo C30 56.91(16) . . ?
C28 Mo C30 56.77(15) . . ?
C31 Mo C30 33.74(18) . . ?
C29 Mo C30 34.14(15) . . ?
C1 Mo P 81.28(13) . . ?
C2 Mo P 94.94(12) . . ?
O2 Mo P 78.06(7) . . ?
C27 Mo P 134.61(12) . . ?
C28 Mo P 102.60(10) . . ?
C31 Mo P 157.10(13) . . ?
C29 Mo P 99.35(11) . . ?
C30 Mo P 126.39(13) . . ?
C4 P C5 100.8(2) . . ?
C4 P C3 102.9(2) . . ?
C5 P C3 100.9(2) . . ?
C4 P Mo 117.91(17) . . ?
C5 P Mo 118.31(16) . . ?
C3 P Mo 113.55(13) . . ?
O2 Si1 O3 104.00(14) . . ?
O2 Si1 C6 111.15(16) . . ?
O3 Si1 C6 110.92(16) . . ?
O2 Si1 C15 116.20(16) . . ?
O3 Si1 C15 104.88(16) . . ?
C6 Si1 C15 109.37(16) . . ?
C24 Si2 C26 107.6(2) . . ?
C24 Si2 C25 110.5(2) . . ?
C26 Si2 C25 105.9(2) . . ?
C24 Si2 C2 112.5(2) . . ?
C26 Si2 C2 110.4(2) . . ?
C25 Si2 C2 109.6(2) . . ?
Si1 O2 Mo 115.29(14) . . ?
C2 O3 Si1 114.0(2) . . ?
O1 C1 Mo 176.4(4) . . ?
O3 C2 Si2 105.2(3) . . ?
O3 C2 Mo 121.6(3) . . ?
Si2 C2 Mo 132.8(2) . . ?
P C3 H3A 109.5 . . ?
P C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P C4 H4A 109.5 . . ?
P C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P C5 H5A 109.5 . . ?
P C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 117.4(4) . . ?
C7 C6 Si1 116.9(3) . . ?
C11 C6 Si1 125.5(3) . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 C12 117.3(4) . . ?
C6 C7 C12 121.9(4) . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 C13 121.3(5) . . ?
C8 C9 C13 121.2(5) . . ?
C9 C10 C11 123.2(4) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C6 119.2(4) . . ?
C10 C11 C14 117.1(4) . . ?
C6 C11 C14 123.7(4) . . ?
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 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.7(4) . . ?
C20 C15 Si1 123.7(3) . . ?
C16 C15 Si1 118.6(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 C21 117.5(4) . . ?
C15 C16 C21 122.2(4) . . ?
C18 C17 C16 122.0(4) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 117.8(4) . . ?
C19 C18 C22 121.2(4) . . ?
C17 C18 C22 121.0(4) . . ?
C18 C19 C20 122.7(4) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C15 119.5(4) . . ?
C19 C20 C23 115.9(4) . . ?
C15 C20 C23 124.6(4) . . ?
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 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C27 C28 107.8(4) . . ?
C31 C27 C32 124.9(5) . . ?
C28 C27 C32 125.7(5) . . ?
C31 C27 Mo 74.2(3) . . ?
C28 C27 Mo 73.2(2) . . ?
C32 C27 Mo 129.9(3) . . ?
C29 C28 C27 107.8(4) . . ?
C29 C28 C33 125.5(4) . . ?
C27 C28 C33 126.1(4) . . ?
C29 C28 Mo 75.1(3) . . ?
C27 C28 Mo 70.8(2) . . ?
C33 C28 Mo 127.1(4) . . ?
C28 C29 C30 107.4(4) . . ?
C28 C29 C34 126.3(5) . . ?
C30 C29 C34 125.5(5) . . ?
C28 C29 Mo 70.6(3) . . ?
C30 C29 Mo 74.3(3) . . ?
C34 C29 Mo 128.2(3) . . ?
C31 C30 C29 109.6(4) . . ?
C31 C30 C35 127.4(5) . . ?
C29 C30 C35 123.0(5) . . ?
C31 C30 Mo 70.1(3) . . ?
C29 C30 Mo 71.5(3) . . ?
C35 C30 Mo 126.8(3) . . ?
C30 C31 C27 107.3(4) . . ?
C30 C31 C36 127.3(5) . . ?
C27 C31 C36 125.1(5) . . ?
C30 C31 Mo 76.2(3) . . ?
C27 C31 Mo 70.5(3) . . ?
C36 C31 Mo 124.4(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O3 Si1 O2 Mo -22.29(19) . . . . ?
C6 Si1 O2 Mo 97.12(19) . . . . ?
C15 Si1 O2 Mo -136.96(16) . . . . ?
O2 Si1 O3 C2 20.2(3) . . . . ?
C6 Si1 O3 C2 -99.3(3) . . . . ?
C15 Si1 O3 C2 142.7(3) . . . . ?
Si1 O3 C2 Si2 176.26(16) . . . . ?
Si1 O3 C2 Mo -10.2(4) . . . . ?
C11 C6 C7 C8 2.3(6) . . . . ?
Si1 C6 C7 C8 -173.7(3) . . . . ?
C11 C6 C7 C12 -179.2(4) . . . . ?
Si1 C6 C7 C12 4.9(5) . . . . ?
C6 C7 C8 C9 -1.8(7) . . . . ?
C12 C7 C8 C9 179.6(4) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C7 C8 C9 C13 -178.2(4) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C13 C9 C10 C11 179.2(4) . . . . ?
C9 C10 C11 C6 -0.2(6) . . . . ?
C9 C10 C11 C14 179.0(4) . . . . ?
C7 C6 C11 C10 -1.3(6) . . . . ?
Si1 C6 C11 C10 174.3(3) . . . . ?
C7 C6 C11 C14 179.6(4) . . . . ?
Si1 C6 C11 C14 -4.8(6) . . . . ?
C20 C15 C16 C17 0.7(5) . . . . ?
Si1 C15 C16 C17 -178.9(3) . . . . ?
C20 C15 C16 C21 -178.0(4) . . . . ?
Si1 C15 C16 C21 2.4(5) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C21 C16 C17 C18 177.5(4) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C16 C17 C18 C22 -176.8(4) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C22 C18 C19 C20 177.6(4) . . . . ?
C18 C19 C20 C15 -0.4(6) . . . . ?
C18 C19 C20 C23 -179.1(4) . . . . ?
C16 C15 C20 C19 0.1(6) . . . . ?
Si1 C15 C20 C19 179.7(3) . . . . ?
C16 C15 C20 C23 178.7(4) . . . . ?
Si1 C15 C20 C23 -1.8(6) . . . . ?
C31 C27 C28 C29 -0.1(5) . . . . ?
C32 C27 C28 C29 -166.0(4) . . . . ?
Mo C27 C28 C29 66.6(3) . . . . ?
C31 C27 C28 C33 170.8(5) . . . . ?
C32 C27 C28 C33 4.9(8) . . . . ?
Mo C27 C28 C33 -122.5(5) . . . . ?
C31 C27 C28 Mo -66.7(3) . . . . ?
C32 C27 C28 Mo 127.4(5) . . . . ?
C27 C28 C29 C30 2.0(5) . . . . ?
C33 C28 C29 C30 -169.0(5) . . . . ?
Mo C28 C29 C30 65.8(3) . . . . ?
C27 C28 C29 C34 172.6(4) . . . . ?
C33 C28 C29 C34 1.6(8) . . . . ?
Mo C28 C29 C34 -123.6(5) . . . . ?
C27 C28 C29 Mo -63.8(3) . . . . ?
C33 C28 C29 Mo 125.3(5) . . . . ?
C28 C29 C30 C31 -3.3(6) . . . . ?
C34 C29 C30 C31 -173.9(4) . . . . ?
Mo C29 C30 C31 60.0(3) . . . . ?
C28 C29 C30 C35 174.3(4) . . . . ?
C34 C29 C30 C35 3.6(8) . . . . ?
Mo C29 C30 C35 -122.4(5) . . . . ?
C28 C29 C30 Mo -63.3(3) . . . . ?
C34 C29 C30 Mo 126.0(5) . . . . ?
C29 C30 C31 C27 3.2(5) . . . . ?
C35 C30 C31 C27 -174.2(5) . . . . ?
Mo C30 C31 C27 64.1(3) . . . . ?
C29 C30 C31 C36 176.1(5) . . . . ?
C35 C30 C31 C36 -1.3(8) . . . . ?
Mo C30 C31 C36 -123.0(5) . . . . ?
C29 C30 C31 Mo -60.9(3) . . . . ?
C35 C30 C31 Mo 121.7(5) . . . . ?
C28 C27 C31 C30 -1.9(5) . . . . ?
C32 C27 C31 C30 164.1(4) . . . . ?
Mo C27 C31 C30 -67.9(3) . . . . ?
C28 C27 C31 C36 -175.1(5) . . . . ?
C32 C27 C31 C36 -9.0(8) . . . . ?
Mo C27 C31 C36 118.9(5) . . . . ?
C28 C27 C31 Mo 66.0(3) . . . . ?
C32 C27 C31 Mo -128.0(5) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.068

