# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_1-Cr
_database_code_depnum_ccdc_archive 'CCDC 2421358'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        KT-75
_chemical_formula_moiety         'C36 H64 Cr O2 Si5'
_chemical_formula_sum            'C36 H64 Cr O2 Si5'
_chemical_formula_weight         721.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.061(3)
_cell_length_b                   15.143(4)
_cell_length_c                   12.602(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.363(6)
_cell_angle_gamma                90
_cell_volume                     2282.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.805
_cell_measurement_theta_min      2.503
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.8144.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22149
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3105
_reflns_number_total             4642
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     1063
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1427P)²+3.6918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C11 = C13-C11 = C14-C11
 1.54 with sigma of 0.001
 C12A-C11A = C13A-C11A = C14A-C11A
 1.54 with sigma of 0.001
 O2-O3
 2 with sigma of 0.001
 C11-C13 \\sim C11-C14
 with sigma of 0.02
 C12-C13 \\sim C13-C14 \\sim C14-C12
 with sigma of 0.001
 O3-C31 \\sim O1-C29 \\sim O4-C32
 with sigma of 0.001
 C12A-C13A \\sim C13A-C14A \\sim C14A-C12A
 with sigma of 0.001
 C32-Cr \\sim C29_$1-Cr \\sim C31_$1-Cr
 with sigma of 0.001
3. Rigid bond restraints
 Si3, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C19 \\sim C19A \\sim C20 \\sim C20A \\sim C21 \\sim C21A \\sim C22 \\sim C22A
\\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25 \\sim C25A \\sim C26 \\sim
C26A \\sim C27 \\sim C27A \\sim C28 \\sim C28A: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
C11 \\sim C11A \\sim C12 \\sim C12A \\sim C13 \\sim C13A \\sim C14 \\sim C14A:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 1*[Sof(O4)+Sof(C32)]+1*[Sof(O1)+Sof(C29)]+1*[Sof(O3)+Sof(C31)]+1*[Sof(O2)+
 Sof(C30)]=1 with esd of 0.0001
 Sof(C23A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=0.5*(1-FVAR(2))
 Sof(C23)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=0.5*FVAR(2)
 Sof(O4)=Sof(C32)=FVAR(2)
 Sof(O1)=Sof(C29)=FVAR(3)
 Sof(O3)=Sof(C31)=FVAR(4)
 Sof(O2)=Sof(C30)=FVAR(5)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(6)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(7)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(7)
 Sof(C11A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=0.5*(1-FVAR(9))
 Sof(C11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=0.5*FVAR(9)
 Fixed Sof: Cr(0.5)
 Fixed X: O2(0.163641) C6(0.313921)
 Fixed Y: O2(0.45163) C6(0.25)
 Fixed Z: O2(0.64637) C6(0.903529)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15)
7.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC),
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F), C12(H12A,H12B,H12C), C12A(H12D,H12E,
 H12F), C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C14(H14A,H14B,H14C),
 C14A(H14D,H14E,H14F), C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C17(H17A,H17B,
 H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F),
 C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28A(H28D,H28E,H28F), C24A(H24D,H24E,H24F),
 C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
7.d Cp* refined as free rotating group:
 C23(C19,C20,C21,C22,C28,C24,C25,C26,C27), C23A(C19A,C20A,C21A,C22A,C28A,C24A,
 C25A,C26A,C27A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr 0.12886(10) 0.2615(4) 0.54839(9) 0.0578(10) Uani 0.5 1 d D . P A .
Si1 Si 0.25768(14) 0.250000 0.67699(12) 0.0509(5) Uani 1 2 d S T P A .
Si2 Si 0.58952(13) 0.35844(10) 0.66963(12) 0.0710(5) Uani 1 1 d . . . . .
Si3 Si 0.14185(12) 0.35821(11) 0.96643(12) 0.0715(5) Uani 1 1 d . U . . .
O1 O 0.0597(13) 0.4118(8) 0.6552(10) 0.0926(17) Uani 0.293(3) 1 d D U P A -2
O2 O 0.163641 0.451630 0.646370 0.0928(18) Uani 0.178(3) 1 d . U P B -4
O3 O -0.0203(11) 0.3653(9) 0.6635(9) 0.0925(17) Uani 0.315(3) 1 d D U P C -3
O4 O -0.0544(11) 0.2083(14) 0.6793(12) 0.091(2) Uani 0.214(3) 1 d D U P A -1
C1 C 0.3549(4) 0.250000 0.8029(4) 0.0409(11) Uani 1 2 d S T P . .
C2 C 0.4719(4) 0.250000 0.7983(4) 0.0415(10) Uani 1 2 d S T P A .
C3 C 0.5440(5) 0.250000 0.8934(5) 0.0496(12) Uani 1 2 d S T P . .
H3 H 0.622250 0.250000 0.890337 0.060 Uiso 1 2 calc R U P A .
C4 C 0.5059(5) 0.250000 0.9931(5) 0.0523(12) Uani 1 2 d S T P A .
C5 C 0.3896(5) 0.250000 0.9956(5) 0.0505(13) Uani 1 2 d S T P . .
H5 H 0.362099 0.250000 1.062920 0.061 Uiso 1 2 calc R U P A .
C6 C 0.313921 0.250000 0.903529 0.0426(11) Uani 1 2 d S T P A .
C7 C 0.5182(5) 0.250000 0.6920(5) 0.0542(12) Uani 1 2 d S T P A .
H7 H 0.450222 0.250000 0.637375 0.065 Uiso 1 2 calc R U P . .
C8 C 0.4756(12) 0.4442(8) 0.6777(13) 0.096(3) Uani 0.591(17) 1 d . . P D 1
H8A H 0.411352 0.430720 0.624330 0.144 Uiso 0.591(17) 1 calc R U P D 1
H8B H 0.452151 0.443169 0.749347 0.144 Uiso 0.591(17) 1 calc R U P D 1
H8C H 0.504494 0.502961 0.663594 0.144 Uiso 0.591(17) 1 calc R U P D 1
C8A C 0.5196(16) 0.4515(11) 0.7261(16) 0.086(3) Uani 0.409(17) 1 d . . P D 6
H8AA H 0.517075 0.441209 0.802579 0.129 Uiso 0.409(17) 1 calc R U P D 6
H8AB H 0.561021 0.506010 0.716739 0.129 Uiso 0.409(17) 1 calc R U P D 6
H8AC H 0.443238 0.457054 0.689349 0.129 Uiso 0.409(17) 1 calc R U P D 6
C9 C 0.6319(13) 0.3597(10) 0.5328(10) 0.090(3) Uani 0.591(17) 1 d . . P D 1
H9A H 0.567802 0.343383 0.480599 0.134 Uiso 0.591(17) 1 calc R U P D 1
H9B H 0.657397 0.419053 0.516620 0.134 Uiso 0.591(17) 1 calc R U P D 1
H9C H 0.692661 0.317338 0.529111 0.134 Uiso 0.591(17) 1 calc R U P D 1
C9A C 0.5909(17) 0.3831(14) 0.5238(14) 0.084(3) Uani 0.409(17) 1 d . . P D 6
H9AA H 0.627756 0.334719 0.490396 0.125 Uiso 0.409(17) 1 calc R U P D 6
H9AB H 0.513914 0.389277 0.488788 0.125 Uiso 0.409(17) 1 calc R U P D 6
H9AC H 0.631697 0.438233 0.516178 0.125 Uiso 0.409(17) 1 calc R U P D 6
C10 C 0.7059(11) 0.3885(10) 0.7716(10) 0.092(3) Uani 0.591(17) 1 d . . P D 1
H10A H 0.680646 0.387143 0.842472 0.137 Uiso 0.591(17) 1 calc R U P D 1
H10B H 0.767296 0.346349 0.769678 0.137 Uiso 0.591(17) 1 calc R U P D 1
H10C H 0.732032 0.448064 0.757187 0.137 Uiso 0.591(17) 1 calc R U P D 1
C10A C 0.7439(13) 0.3554(13) 0.7341(16) 0.085(3) Uani 0.409(17) 1 d . . P D 6
H10D H 0.782225 0.305867 0.704418 0.128 Uiso 0.409(17) 1 calc R U P D 6
H10E H 0.780751 0.410845 0.718775 0.128 Uiso 0.409(17) 1 calc R U P D 6
H10F H 0.747062 0.348054 0.811651 0.128 Uiso 0.409(17) 1 calc R U P D 6
C11 C 0.5857(8) 0.2636(6) 1.0973(9) 0.0604(14) Uani 0.324(4) 1 d D U P A -1
C11A C 0.5889(14) 0.2636(9) 1.0962(15) 0.0604(14) Uani 0.176(4) 1 d D U P A -2
C12 C 0.7098(7) 0.2664(9) 1.0802(9) 0.0607(15) Uani 0.324(4) 1 d D U P A -1
H12A H 0.756126 0.275145 1.149164 0.091 Uiso 0.324(4) 1 calc R U P A -1
H12B H 0.730291 0.210618 1.048463 0.091 Uiso 0.324(4) 1 calc R U P A -1
H12C H 0.721969 0.315314 1.032079 0.091 Uiso 0.324(4) 1 calc R U P A -1
C12A C 0.6744(14) 0.1877(11) 1.1031(18) 0.0607(15) Uani 0.176(4) 1 d D U P A -2
H12D H 0.710749 0.186594 1.037907 0.091 Uiso 0.176(4) 1 calc R U P A -2
H12E H 0.730858 0.196699 1.165331 0.091 Uiso 0.176(4) 1 calc R U P A -2
H12F H 0.635956 0.131433 1.110544 0.091 Uiso 0.176(4) 1 calc R U P A -2
C13 C 0.5709(10) 0.1874(7) 1.1752(9) 0.0608(15) Uani 0.324(4) 1 d D U P A -1
H13A H 0.621639 0.195943 1.241561 0.091 Uiso 0.324(4) 1 calc R U P A -1
H13B H 0.493475 0.186467 1.191223 0.091 Uiso 0.324(4) 1 calc R U P A -1
H13C H 0.588000 0.131159 1.142322 0.091 Uiso 0.324(4) 1 calc R U P A -1
C13A C 0.5323(14) 0.2648(14) 1.1990(11) 0.0606(15) Uani 0.176(4) 1 d D U P A -2
H13D H 0.477695 0.312984 1.195063 0.091 Uiso 0.176(4) 1 calc R U P A -2
H13E H 0.494076 0.208376 1.206221 0.091 Uiso 0.176(4) 1 calc R U P A -2
H13F H 0.588978 0.273642 1.261008 0.091 Uiso 0.176(4) 1 calc R U P A -2
C14 C 0.5587(10) 0.3504(6) 1.1523(10) 0.0611(15) Uani 0.324(4) 1 d D U P A -1
H14A H 0.610200 0.357890 1.218350 0.092 Uiso 0.324(4) 1 calc R U P A -1
H14B H 0.566916 0.400084 1.104103 0.092 Uiso 0.324(4) 1 calc R U P A -1
H14C H 0.481659 0.348381 1.169263 0.092 Uiso 0.324(4) 1 calc R U P A -1
C14A C 0.6504(15) 0.3518(9) 1.0867(18) 0.0608(15) Uani 0.176(4) 1 d D U P A -2
H14D H 0.596477 0.400499 1.082206 0.091 Uiso 0.176(4) 1 calc R U P A -2
H14E H 0.706141 0.359963 1.149685 0.091 Uiso 0.176(4) 1 calc R U P A -2
H14F H 0.687861 0.351155 1.022090 0.091 Uiso 0.176(4) 1 calc R U P A -2
C15 C 0.1893(5) 0.250000 0.9111(5) 0.0513(9) Uani 1 2 d S TU P A .
H15 H 0.154044 0.249999 0.834790 0.062 Uiso 1 2 calc R U P . .
C16 C 0.1784(13) 0.4492(9) 0.8695(12) 0.094(3) Uani 0.497(14) 1 d . . P E 1
H16A H 0.144655 0.434744 0.796660 0.141 Uiso 0.497(14) 1 calc R U P E 1
H16B H 0.149225 0.505956 0.890949 0.141 Uiso 0.497(14) 1 calc R U P E 1
H16C H 0.259729 0.452985 0.871733 0.141 Uiso 0.497(14) 1 calc R U P E 1
C16A C 0.2301(12) 0.4458(9) 0.9313(13) 0.091(3) Uani 0.503(14) 1 d . . P E 6
H16D H 0.308094 0.432179 0.958130 0.137 Uiso 0.503(14) 1 calc R U P E 6
H16E H 0.222104 0.451919 0.853232 0.137 Uiso 0.503(14) 1 calc R U P E 6
H16F H 0.208373 0.501154 0.963155 0.137 Uiso 0.503(14) 1 calc R U P E 6
C17 C 0.2084(13) 0.3918(11) 1.0984(11) 0.092(3) Uani 0.497(14) 1 d . . P E 1
H17A H 0.289794 0.391971 1.099247 0.138 Uiso 0.497(14) 1 calc R U P E 1
H17B H 0.183163 0.451259 1.114585 0.138 Uiso 0.497(14) 1 calc R U P E 1
H17C H 0.188111 0.350286 1.152370 0.138 Uiso 0.497(14) 1 calc R U P E 1
C17A C 0.1578(14) 0.3552(11) 1.1189(10) 0.091(3) Uani 0.503(14) 1 d . . P E 6
H17D H 0.110815 0.308100 1.142337 0.137 Uiso 0.503(14) 1 calc R U P E 6
H17E H 0.236119 0.344011 1.146790 0.137 Uiso 0.503(14) 1 calc R U P E 6
H17F H 0.134536 0.412103 1.145943 0.137 Uiso 0.503(14) 1 calc R U P E 6
C18 C -0.0148(11) 0.3574(11) 0.9627(13) 0.089(3) Uani 0.497(14) 1 d . . P E 1
H18A H -0.049427 0.339207 0.891388 0.134 Uiso 0.497(14) 1 calc R U P E 1
H18B H -0.035755 0.315720 1.016197 0.134 Uiso 0.497(14) 1 calc R U P E 1
H18C H -0.040703 0.416693 0.978412 0.134 Uiso 0.497(14) 1 calc R U P E 1
C18A C -0.0048(11) 0.3798(11) 0.9185(12) 0.085(3) Uani 0.503(14) 1 d . . P E 6
H18D H -0.050694 0.330738 0.938974 0.128 Uiso 0.503(14) 1 calc R U P E 6
H18E H -0.028163 0.434666 0.950279 0.128 Uiso 0.503(14) 1 calc R U P E 6
H18F H -0.014432 0.385430 0.840356 0.128 Uiso 0.503(14) 1 calc R U P E 6
C23 C 0.2021(4) 0.2365(6) 0.4002(5) 0.0730(10) Uani 0.298(5) 1 d G U P A -1
C19 C 0.1207(5) 0.1685(5) 0.3976(7) 0.0730(10) Uani 0.298(5) 1 d G U P A -1
C20 C 0.0146(5) 0.2089(6) 0.3989(6) 0.0731(10) Uani 0.298(5) 1 d G U P A -1
C21 C 0.0304(5) 0.3018(6) 0.4022(5) 0.0731(10) Uani 0.298(5) 1 d G U P A -1
C22 C 0.1463(6) 0.3189(5) 0.4030(6) 0.0731(10) Uani 0.298(5) 1 d G U P A -1
C28 C 0.3261(5) 0.2235(8) 0.3999(8) 0.0733(11) Uani 0.298(5) 1 d G U P A -1
H28A H 0.342645 0.160217 0.397660 0.110 Uiso 0.298(5) 1 calc R U P A -1
H28B H 0.349623 0.252462 0.336907 0.110 Uiso 0.298(5) 1 calc R U P A -1
H28C H 0.366557 0.249367 0.464897 0.110 Uiso 0.298(5) 1 calc R U P A -1
C24 C 0.1430(9) 0.0706(5) 0.3942(12) 0.0735(12) Uani 0.298(5) 1 d G U P A -1
H24A H 0.072433 0.038261 0.392929 0.110 Uiso 0.298(5) 1 calc R U P A -1
H24B H 0.177058 0.056467 0.329694 0.110 Uiso 0.298(5) 1 calc R U P A -1
H24C H 0.193992 0.053372 0.457684 0.110 Uiso 0.298(5) 1 calc R U P A -1
C25 C -0.0957(6) 0.1614(8) 0.3970(10) 0.0738(12) Uani 0.298(5) 1 d G U P A -1
H25A H -0.083231 0.097486 0.394800 0.111 Uiso 0.298(5) 1 calc R U P A -1
H25B H -0.129213 0.176340 0.461567 0.111 Uiso 0.298(5) 1 calc R U P A -1
H25C H -0.146148 0.179435 0.333577 0.111 Uiso 0.298(5) 1 calc R U P A -1
C26 C -0.0601(8) 0.3704(7) 0.4045(9) 0.0737(12) Uani 0.298(5) 1 d G U P A -1
H26A H -0.026693 0.429503 0.406667 0.111 Uiso 0.298(5) 1 calc R U P A -1
H26B H -0.114600 0.364700 0.340199 0.111 Uiso 0.298(5) 1 calc R U P A -1
H26C H -0.097666 0.361606 0.468189 0.111 Uiso 0.298(5) 1 calc R U P A -1
C27 C 0.2006(9) 0.4088(6) 0.4063(11) 0.0735(11) Uani 0.298(5) 1 d G U P A -1
H27A H 0.143320 0.454545 0.407809 0.110 Uiso 0.298(5) 1 calc R U P A -1
H27B H 0.255334 0.413602 0.470560 0.110 Uiso 0.298(5) 1 calc R U P A -1
H27C H 0.238400 0.416697 0.342570 0.110 Uiso 0.298(5) 1 calc R U P A -1
C23A C 0.2127(7) 0.2910(8) 0.4022(8) 0.0731(10) Uani 0.202(5) 1 d G U P A -2
C19A C 0.1896(9) 0.1990(8) 0.4002(8) 0.0731(10) Uani 0.202(5) 1 d G U P A -2
C20A C 0.0723(9) 0.1878(7) 0.3964(8) 0.0731(10) Uani 0.202(5) 1 d G U P A -2
C21A C 0.0228(7) 0.2729(8) 0.3962(9) 0.0731(10) Uani 0.202(5) 1 d G U P A -2
C22A C 0.1096(8) 0.3367(7) 0.3997(10) 0.0731(10) Uani 0.202(5) 1 d G U P A -2
C28A C 0.3267(8) 0.3328(12) 0.4063(13) 0.0734(12) Uani 0.202(5) 1 d G U P A -2
H28D H 0.319226 0.397220 0.407050 0.110 Uiso 0.202(5) 1 calc R U P A -2
H28E H 0.373970 0.313511 0.471283 0.110 Uiso 0.202(5) 1 calc R U P A -2
H28F H 0.361051 0.314806 0.343312 0.110 Uiso 0.202(5) 1 calc R U P A -2
C24A C 0.2749(12) 0.1259(10) 0.4017(13) 0.0733(11) Uani 0.202(5) 1 d G U P A -2
H24D H 0.349784 0.151507 0.404350 0.110 Uiso 0.202(5) 1 calc R U P A -2
H24E H 0.271559 0.088659 0.464828 0.110 Uiso 0.202(5) 1 calc R U P A -2
H24F H 0.258639 0.089953 0.336857 0.110 Uiso 0.202(5) 1 calc R U P A -2
C25A C 0.0109(13) 0.1008(8) 0.3932(14) 0.0736(11) Uani 0.202(5) 1 d G U P A -2
H25D H 0.064701 0.052237 0.394171 0.110 Uiso 0.202(5) 1 calc R U P A -2
H25E H -0.029462 0.096210 0.455741 0.110 Uiso 0.202(5) 1 calc R U P A -2
H25F H -0.042381 0.097504 0.327770 0.110 Uiso 0.202(5) 1 calc R U P A -2
C26A C -0.1004(8) 0.2923(11) 0.3927(13) 0.0735(11) Uani 0.202(5) 1 d G U P A -2
H26D H -0.142049 0.236599 0.390579 0.110 Uiso 0.202(5) 1 calc R U P A -2
H26E H -0.113092 0.325729 0.456580 0.110 Uiso 0.202(5) 1 calc R U P A -2
H26F H -0.126012 0.327023 0.328609 0.110 Uiso 0.202(5) 1 calc R U P A -2
C27A C 0.0948(13) 0.4356(7) 0.4008(16) 0.0735(12) Uani 0.202(5) 1 d G U P A -2
H27D H 0.167958 0.464298 0.403420 0.110 Uiso 0.202(5) 1 calc R U P A -2
H27E H 0.046972 0.454079 0.335774 0.110 Uiso 0.202(5) 1 calc R U P A -2
H27F H 0.059892 0.452784 0.463745 0.110 Uiso 0.202(5) 1 calc R U P A -2
C29 C 0.091(2) 0.3467(9) 0.6162(15) 0.0918(17) Uani 0.293(3) 1 d D U P A -2
C30 C 0.158(3) 0.385(3) 0.602(3) 0.0923(17) Uani 0.178(3) 1 d . U P B -4
C31 C 0.0370(16) 0.3177(12) 0.6195(14) 0.0916(17) Uani 0.315(3) 1 d D U P C -3
C32 C 0.0263(15) 0.2077(16) 0.6347(17) 0.0900(18) Uani 0.214(3) 1 d D U P A -1


_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
Cr Cr 0.348(12) 4_565 ?
Cr Si1 2.104(2) . ?
Cr C23 2.199(7) . ?
Cr C21 2.148(7) . ?
Cr C22 2.063(8) . ?
Cr C23A 2.256(10) . ?
Cr C19A 2.296(10) . ?
Cr C20A 2.246(11) . ?
Cr C21A 2.172(10) . ?
Cr C22A 2.179(12) . ?
Cr C29 1.645(12) . ?
Cr C32 1.930(10) . ?
Si1 C1 1.849(5) . ?
Si2 C7 1.892(3) . ?
Si2 C8 1.903(13) . ?
Si2 C8A 1.833(17) . ?
Si2 C9 1.860(12) . ?
Si2 C9A 1.877(17) . ?
Si2 C10 1.835(11) . ?
Si2 C10A 1.935(15) . ?
Si3 C15 1.898(3) . ?
Si3 C16 1.929(14) . ?
Si3 C16A 1.791(13) . ?
Si3 C17 1.825(13) . ?
Si3 C17A 1.907(13) . ?
Si3 C18 1.884(14) . ?
Si3 C18A 1.824(13) . ?
O1 C29 1.184(11) . ?
O2 C30 1.15(4) . ?
O3 C31 1.184(11) . ?
O4 C32 1.183(11) . ?
C1 C2 1.420(8) . ?
C1 C6 1.419(5) . ?
C2 C3 1.387(8) . ?
C2 C7 1.516(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(8) . ?
C4 C5 1.408(8) . ?
C4 C11 1.539(14) . ?
C4 C11A 1.55(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C6 C15 1.518(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C12 1.5399(11) . ?
C11 C13 1.5399(11) . ?
C11 C14 1.5401(11) . ?
C11A C12A 1.5399(11) . ?
C11A C13A 1.5400(11) . ?
C11A C14A 1.5400(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C23 C19 1.4200 . ?
C23 C22 1.4200 . ?
C23 C28 1.5095 . ?
C19 C20 1.4200 . ?
C19 C24 1.5095 . ?
C20 C21 1.4200 . ?
C20 C25 1.5095 . ?
C21 C22 1.4200 . ?
C21 C26 1.5095 . ?
C22 C27 1.5095 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23A C19A 1.4200 . ?
C23A C22A 1.4200 . ?
C23A C28A 1.5095 . ?
C19A C20A 1.4200 . ?
C19A C24A 1.5095 . ?
C20A C21A 1.4200 . ?
C20A C25A 1.5095 . ?
C21A C22A 1.4200 . ?
C21A C26A 1.5095 . ?
C22A C27A 1.5095 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?

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
Cr Cr Si1 85.26(17) 4_565 . ?
Cr Cr C23 80.1(3) 4_565 . ?
Cr Cr C21 106.5(3) 4_565 . ?
Cr Cr C22 114.9(3) 4_565 . ?
Cr Cr C23A 101.4(4) 4_565 . ?
Cr Cr C19A 65.7(3) 4_565 . ?
Cr Cr C20A 60.2(3) 4_565 . ?
Cr Cr C21A 94.6(4) 4_565 . ?
Cr Cr C22A 121.5(3) 4_565 . ?
Cr Cr C29 141.6(8) 4_565 . ?
Cr Cr C32 65.0(8) 4_565 . ?
Si1 Cr C23 107.64(18) . . ?
Si1 Cr C21 163.1(3) . . ?
Si1 Cr C23A 106.3(2) . . ?
Si1 Cr C19A 108.1(3) . . ?
Si1 Cr C20A 136.9(4) . . ?
Si1 Cr C21A 168.6(3) . . ?
Si1 Cr C22A 133.8(3) . . ?
C21 Cr C23 63.80(15) . . ?
C22 Cr Si1 124.7(2) . . ?
C22 Cr C23 38.76(11) . . ?
C22 Cr C21 39.35(13) . . ?
C23A Cr C19A 36.33(14) . . ?
C20A Cr C23A 61.4(2) . . ?
C20A Cr C19A 36.41(16) . . ?
C21A Cr C23A 62.5(2) . . ?
C21A Cr C19A 61.8(2) . . ?
C21A Cr C20A 37.45(16) . . ?
C21A Cr C22A 38.10(19) . . ?
C22A Cr C23A 37.29(18) . . ?
C22A Cr C19A 61.7(2) . . ?
C22A Cr C20A 62.5(2) . . ?
C29 Cr Si1 83.8(8) . . ?
C29 Cr C23A 117.0(9) . . ?
C29 Cr C19A 152.3(9) . . ?
C29 Cr C20A 139.3(8) . . ?
C29 Cr C21A 103.0(8) . . ?
C29 Cr C22A 91.8(8) . . ?
C32 Cr Si1 89.7(7) . . ?
C32 Cr C23 139.7(9) . . ?
C32 Cr C21 106.2(7) . . ?
C32 Cr C22 145.5(7) . . ?
Cr Si1 Cr 9.5(3) . 4_565 ?
C1 Si1 Cr 170.44(18) . . ?
C1 Si1 Cr 170.43(18) . 4_565 ?
C7 Si2 C8 103.8(4) . . ?
C7 Si2 C10A 110.4(5) . . ?
C8A Si2 C7 111.6(6) . . ?
C8A Si2 C9A 106.8(8) . . ?
C8A Si2 C10A 108.7(8) . . ?
C9 Si2 C7 109.3(5) . . ?
C9 Si2 C8 109.2(6) . . ?
C9A Si2 C7 112.3(7) . . ?
C9A Si2 C10A 106.7(8) . . ?
C10 Si2 C7 115.7(4) . . ?
C10 Si2 C8 106.6(6) . . ?
C10 Si2 C9 111.7(6) . . ?
C15 Si3 C16 106.2(4) . . ?
C15 Si3 C17A 110.7(5) . . ?
C16A Si3 C15 109.4(4) . . ?
C16A Si3 C17A 106.3(7) . . ?
C16A Si3 C18A 111.6(7) . . ?
C17 Si3 C15 117.2(5) . . ?
C17 Si3 C16 105.6(7) . . ?
C17 Si3 C18 110.4(6) . . ?
C18 Si3 C15 109.5(5) . . ?
C18 Si3 C16 107.4(6) . . ?
C18A Si3 C15 111.0(5) . . ?
C18A Si3 C17A 107.8(6) . . ?
C2 C1 Si1 119.3(4) . . ?
C6 C1 Si1 120.8(3) . . ?
C6 C1 C2 119.9(4) . . ?
C1 C2 C7 121.1(5) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 C7 120.2(5) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(5) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 C11 121.9(6) . . ?
C3 C4 C11A 120.3(6) . . ?
C5 C4 C11 119.8(5) . . ?
C5 C4 C11A 121.4(6) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C15 121.1(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C15 120.0(3) . . ?
Si2 C7 Si2 120.5(3) . 4_565 ?
Si2 C7 H7 104.2 . . ?
Si2 C7 H7 104.2 4_565 . ?
C2 C7 Si2 110.9(2) . . ?
C2 C7 Si2 110.9(2) . 4_565 ?
C2 C7 H7 104.2 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C8A H8AA 109.5 . . ?
Si2 C8A H8AB 109.5 . . ?
Si2 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9A H9AA 109.5 . . ?
Si2 C9A H9AB 109.5 . . ?
Si2 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10A H10D 109.5 . . ?
Si2 C10A H10E 109.5 . . ?
Si2 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C4 C11 C12 113.4(8) . . ?
C4 C11 C13 109.4(9) . . ?
C4 C11 C14 110.6(9) . . ?
C12 C11 C14 107.7(6) . . ?
C13 C11 C12 107.8(6) . . ?
C13 C11 C14 107.7(6) . . ?
C12A C11A C4 107.7(14) . . ?
C12A C11A C13A 109.0(10) . . ?
C12A C11A C14A 109.0(9) . . ?
C13A C11A C4 113.5(12) . . ?
C13A C11A C14A 109.0(10) . . ?
C14A C11A C4 108.5(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si3 C15 Si3 119.4(3) . 4_565 ?
Si3 C15 H15 104.0 4_565 . ?
Si3 C15 H15 104.0 . . ?
C6 C15 Si3 111.8(2) . . ?
C6 C15 Si3 111.8(2) . 4_565 ?
C6 C15 H15 104.0 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C16A H16D 109.5 . . ?
Si3 C16A H16E 109.5 . . ?
Si3 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C17A H17D 109.5 . . ?
Si3 C17A H17E 109.5 . . ?
Si3 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C18A H18D 109.5 . . ?
Si3 C18A H18E 109.5 . . ?
Si3 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19 C23 Cr 78.0(3) . . ?
C19 C23 C28 126.0 . . ?
C22 C23 Cr 65.4(3) . . ?
C22 C23 C19 108.0 . . ?
C22 C23 C28 126.0 . . ?
C28 C23 Cr 122.03(19) . . ?
C23 C19 Cr 65.9(3) . . ?
C23 C19 C20 108.0 . . ?
C23 C19 C24 126.0 . . ?
C20 C19 Cr 71.2(2) . . ?
C20 C19 C24 126.0 . . ?
C24 C19 Cr 128.4(3) . . ?
C19 C20 Cr 73.5(2) . . ?
C19 C20 C25 126.0 . . ?
C21 C20 Cr 64.8(3) . . ?
C21 C20 C19 108.0 . . ?
C21 C20 C25 126.0 . . ?
C25 C20 Cr 127.2(2) . . ?
C20 C21 Cr 78.5(4) . . ?
C20 C21 C22 108.0 . . ?
C20 C21 C26 126.0 . . ?
C22 C21 Cr 67.1(2) . . ?
C22 C21 C26 126.0 . . ?
C26 C21 Cr 120.0(3) . . ?
C23 C22 Cr 75.8(3) . . ?
C23 C22 C21 108.0 . . ?
C23 C22 C27 126.0 . . ?
C21 C22 Cr 73.6(2) . . ?
C21 C22 C27 126.0 . . ?
C27 C22 Cr 116.7(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19A C23A Cr 73.4(4) . . ?
C19A C23A C22A 108.0 . . ?
C19A C23A C28A 126.0 . . ?
C22A C23A Cr 68.4(4) . . ?
C22A C23A C28A 126.0 . . ?
C28A C23A Cr 123.8(3) . . ?
C23A C19A Cr 70.3(4) . . ?
C23A C19A C24A 126.0 . . ?
C20A C19A Cr 69.8(3) . . ?
C20A C19A C23A 108.0 . . ?
C20A C19A C24A 126.0 . . ?
C24A C19A Cr 125.4(3) . . ?
C19A C20A Cr 73.7(3) . . ?
C19A C20A C25A 126.0 . . ?
C21A C20A Cr 68.5(4) . . ?
C21A C20A C19A 108.0 . . ?
C21A C20A C25A 126.0 . . ?
C25A C20A Cr 123.4(4) . . ?
C20A C21A Cr 74.1(4) . . ?
C20A C21A C26A 126.0 . . ?
C22A C21A Cr 71.2(4) . . ?
C22A C21A C20A 108.0 . . ?
C22A C21A C26A 126.0 . . ?
C26A C21A Cr 120.5(3) . . ?
C23A C22A Cr 74.3(3) . . ?
C23A C22A C27A 126.0 . . ?
C21A C22A Cr 70.7(4) . . ?
C21A C22A C23A 108.0 . . ?
C21A C22A C27A 126.0 . . ?
C27A C22A Cr 120.7(4) . . ?
C23A C28A H28D 109.5 . . ?
C23A C28A H28E 109.5 . . ?
C23A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C19A C24A H24D 109.5 . . ?
C19A C24A H24E 109.5 . . ?
C19A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C20A C25A H25D 109.5 . . ?
C20A C25A H25E 109.5 . . ?
C20A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C21A C26A H26D 109.5 . . ?
C21A C26A H26E 109.5 . . ?
C21A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C22A C27A H27D 109.5 . . ?
C22A C27A H27E 109.5 . . ?
C22A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O1 C29 Cr 173.3(18) . . ?
O4 C32 Cr 153(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr C23 C19 C20 58.9(3) . . . . ?
Cr C23 C19 C24 -121.1(3) . . . . ?
Cr C23 C22 C21 -67.1(3) . . . . ?
Cr C23 C22 C27 112.9(3) . . . . ?
Cr C19 C20 C21 55.7(3) . . . . ?
Cr C19 C20 C25 -124.3(3) . . . . ?
Cr C20 C21 C22 61.1(2) . . . . ?
Cr C20 C21 C26 -118.9(2) . . . . ?
Cr C21 C22 C23 68.6(4) . . . . ?
Cr C21 C22 C27 -111.4(4) . . . . ?
Cr C23A C19A C20A 59.9(3) . . . . ?
Cr C23A C19A C24A -120.1(3) . . . . ?
Cr C23A C22A C21A -63.1(4) . . . . ?
Cr C23A C22A C27A 116.9(4) . . . . ?
Cr C19A C20A C21A 60.2(4) . . . . ?
Cr C19A C20A C25A -119.8(4) . . . . ?
Cr C20A C21A C22A 63.6(4) . . . . ?
Cr C20A C21A C26A -116.4(4) . . . . ?
Cr C21A C22A C23A 65.5(4) . . . . ?
Cr C21A C22A C27A -114.5(4) . . . . ?
Si1 C1 C2 C3 180.000(2) . . . . ?
Si1 C1 C2 C7 0.000(2) . . . . ?
Si1 C1 C6 C5 180.000(2) . . . . ?
Si1 C1 C6 C15 0.000(2) . . . . ?
C1 C2 C3 C4 0.000(3) . . . . ?
C1 C2 C7 Si2 -111.6(3) . . . 4_565 ?
C1 C2 C7 Si2 111.6(3) . . . . ?
C1 C6 C15 Si3 -111.6(3) . . . . ?
C1 C6 C15 Si3 111.6(3) . . . 4_565 ?
C2 C1 C6 C5 0.000(2) . . . . ?
C2 C1 C6 C15 180.000(2) . . . . ?
C2 C3 C4 C5 0.000(3) . . . . ?
C2 C3 C4 C11 -171.0(4) . . . . ?
C2 C3 C4 C11A -171.1(6) . . . . ?
C3 C2 C7 Si2 -68.4(3) . . . . ?
C3 C2 C7 Si2 68.4(3) . . . 4_565 ?
C3 C4 C5 C6 0.000(2) . . . . ?
C3 C4 C11 C12 -6.4(6) . . . . ?
C3 C4 C11 C13 -126.7(4) . . . . ?
C3 C4 C11 C14 114.8(4) . . . . ?
C3 C4 C11A C12A -61.1(8) . . . . ?
C3 C4 C11A C13A 178.1(7) . . . . ?
C3 C4 C11A C14A 56.8(8) . . . . ?
C4 C5 C6 C1 0.000(2) . . . . ?
C4 C5 C6 C15 180.000(2) . . . . ?
C5 C4 C11 C12 -177.1(4) . . . . ?
C5 C4 C11 C13 62.6(5) . . . . ?
C5 C4 C11 C14 -56.0(6) . . . . ?
C5 C4 C11A C12A 128.2(6) . . . . ?
C5 C4 C11A C13A 7.4(9) . . . . ?
C5 C4 C11A C14A -113.9(6) . . . . ?
C5 C6 C15 Si3 -68.4(3) . . . 4_565 ?
C5 C6 C15 Si3 68.4(3) . . . . ?
C6 C1 C2 C3 0.000(2) . . . . ?
C6 C1 C2 C7 180.000(2) . . . . ?
C7 C2 C3 C4 180.000(2) . . . . ?
C8 Si2 C7 Si2 170.2(6) . . . 4_565 ?
C8 Si2 C7 C2 -57.8(6) . . . . ?
C8A Si2 C7 Si2 -166.5(8) . . . 4_565 ?
C8A Si2 C7 C2 -34.5(8) . . . . ?
C9 Si2 C7 Si2 53.7(6) . . . 4_565 ?
C9 Si2 C7 C2 -174.3(6) . . . . ?
C9A Si2 C7 Si2 73.5(8) . . . 4_565 ?
C9A Si2 C7 C2 -154.5(8) . . . . ?
C10 Si2 C7 Si2 -73.4(7) . . . 4_565 ?
C10 Si2 C7 C2 58.6(7) . . . . ?
C10A Si2 C7 Si2 -45.4(8) . . . 4_565 ?
C10A Si2 C7 C2 86.6(8) . . . . ?
C11 C4 C5 C6 171.2(4) . . . . ?
C11A C4 C5 C6 171.0(6) . . . . ?
C16 Si3 C15 Si3 -167.3(6) . . . 4_565 ?
C16 Si3 C15 C6 59.6(6) . . . . ?
C16A Si3 C15 Si3 162.6(6) . . . 4_565 ?
C16A Si3 C15 C6 29.5(7) . . . . ?
C17 Si3 C15 Si3 75.0(8) . . . 4_565 ?
C17 Si3 C15 C6 -58.1(8) . . . . ?
C17A Si3 C15 Si3 45.8(7) . . . 4_565 ?
C17A Si3 C15 C6 -87.3(6) . . . . ?
C18 Si3 C15 Si3 -51.7(7) . . . 4_565 ?
C18 Si3 C15 C6 175.2(6) . . . . ?
C18A Si3 C15 Si3 -74.0(7) . . . 4_565 ?
C18A Si3 C15 C6 153.0(6) . . . . ?
C23 C19 C20 Cr -55.7(3) . . . . ?
C23 C19 C20 C21 0.0 . . . . ?
C23 C19 C20 C25 180.0 . . . . ?
C19 C23 C22 Cr 67.1(3) . . . . ?
C19 C23 C22 C21 0.0 . . . . ?
C19 C23 C22 C27 180.0 . . . . ?
C19 C20 C21 Cr -61.1(2) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C26 180.0 . . . . ?
C20 C21 C22 Cr -68.6(4) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C27 180.0 . . . . ?
C22 C23 C19 Cr -58.9(3) . . . . ?
C22 C23 C19 C20 0.0 . . . . ?
C22 C23 C19 C24 180.0 . . . . ?
C28 C23 C19 Cr 121.1(3) . . . . ?
C28 C23 C19 C20 180.0 . . . . ?
C28 C23 C19 C24 0.0 . . . . ?
C28 C23 C22 Cr -112.9(3) . . . . ?
C28 C23 C22 C21 180.0 . . . . ?
C28 C23 C22 C27 0.0 . . . . ?
C24 C19 C20 Cr 124.3(3) . . . . ?
C24 C19 C20 C21 180.0 . . . . ?
C24 C19 C20 C25 0.0 . . . . ?
C25 C20 C21 Cr 118.9(2) . . . . ?
C25 C20 C21 C22 180.0 . . . . ?
C25 C20 C21 C26 0.0 . . . . ?
C26 C21 C22 Cr 111.4(4) . . . . ?
C26 C21 C22 C23 180.0 . . . . ?
C26 C21 C22 C27 0.0 . . . . ?
C23A C19A C20A Cr -60.2(4) . . . . ?
C23A C19A C20A C21A 0.0 . . . . ?
C23A C19A C20A C25A 180.0 . . . . ?
C19A C23A C22A Cr 63.1(4) . . . . ?
C19A C23A C22A C21A 0.0 . . . . ?
C19A C23A C22A C27A 180.0 . . . . ?
C19A C20A C21A Cr -63.6(4) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C19A C20A C21A C26A 180.0 . . . . ?
C20A C21A C22A Cr -65.5(4) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C20A C21A C22A C27A 180.0 . . . . ?
C22A C23A C19A Cr -59.9(3) . . . . ?
C22A C23A C19A C20A 0.0 . . . . ?
C22A C23A C19A C24A 180.0 . . . . ?
C28A C23A C19A Cr 120.1(3) . . . . ?
C28A C23A C19A C20A 180.0 . . . . ?
C28A C23A C19A C24A 0.0 . . . . ?
C28A C23A C22A Cr -116.9(4) . . . . ?
C28A C23A C22A C21A 180.0 . . . . ?
C28A C23A C22A C27A 0.0 . . . . ?
C24A C19A C20A Cr 119.8(4) . . . . ?
C24A C19A C20A C21A 180.0 . . . . ?
C24A C19A C20A C25A 0.0 . . . . ?
C25A C20A C21A Cr 116.4(4) . . . . ?
C25A C20A C21A C22A 180.0 . . . . ?
C25A C20A C21A C26A 0.0 . . . . ?
C26A C21A C22A Cr 114.5(4) . . . . ?
C26A C21A C22A C23A 180.0 . . . . ?
C26A C21A C22A C27A 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-W
_database_code_depnum_ccdc_archive 'CCDC 2421360'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        SH-50.03
_chemical_formula_moiety         'C36 H64 O2 Si5 W'
_chemical_formula_sum            'C36 H64 O2 Si5 W'
_chemical_formula_weight         853.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5444(3)
_cell_length_b                   12.8236(4)
_cell_length_c                   15.6549(5)
_cell_angle_alpha                75.7391(15)
_cell_angle_beta                 73.0022(15)
_cell_angle_gamma                83.4120(15)
_cell_volume                     2145.74(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    2.859
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.8791.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24355
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.480
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9137
_reflns_number_total             10267
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         10267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.85894(2) 0.98543(2) 0.75291(2) 0.01281(3) Uani 1 1 d . . . . .
Si1 Si 0.72310(6) 1.12538(5) 0.74803(5) 0.01308(14) Uani 1 1 d . . . . .
Si2 Si 0.33232(6) 1.08316(5) 0.83035(5) 0.01614(14) Uani 1 1 d . . . . .
Si3 Si 0.44616(6) 1.15927(5) 0.60403(5) 0.01623(14) Uani 1 1 d . . . . .
Si4 Si 0.75491(6) 1.36721(5) 0.89936(5) 0.01747(15) Uani 1 1 d . . . . .
Si5 Si 0.87741(6) 1.43545(5) 0.67528(5) 0.01642(14) Uani 1 1 d . . . . .
O1 O 1.06755(17) 1.13517(15) 0.62885(14) 0.0331(5) Uani 1 1 d . . . . .
O2 O 0.89707(18) 1.03880(15) 0.92664(13) 0.0315(5) Uani 1 1 d . . . . .
C1 C 0.6182(2) 1.24580(17) 0.74978(15) 0.0119(5) Uani 1 1 d . . . . .
C2 C 0.5017(2) 1.24270(17) 0.73719(15) 0.0120(5) Uani 1 1 d . . . . .
C3 C 0.4252(2) 1.33465(17) 0.73794(16) 0.0137(5) Uani 1 1 d . . . . .
H3 H 0.347300 1.332653 0.729569 0.016 Uiso 1 1 calc R U . . .
C4 C 0.4588(2) 1.43011(18) 0.75059(16) 0.0144(5) Uani 1 1 d . . . . .
C5 C 0.5724(2) 1.43142(18) 0.76300(16) 0.0149(5) Uani 1 1 d . . . . .
H5 H 0.596480 1.495810 0.771299 0.018 Uiso 1 1 calc R U . . .
C6 C 0.6530(2) 1.34128(17) 0.76376(15) 0.0119(5) Uani 1 1 d . . . . .
C7 C 0.4576(2) 1.14183(17) 0.72505(16) 0.0125(5) Uani 1 1 d . . . . .
H7 H 0.527308 1.088333 0.728073 0.015 Uiso 1 1 calc R U . . .
C8 C 0.1879(2) 1.1670(2) 0.84313(19) 0.0267(6) Uani 1 1 d . . . . .
H8A H 0.200175 1.235755 0.855205 0.040 Uiso 1 1 calc R U . . .
H8B H 0.124783 1.128833 0.894356 0.040 Uiso 1 1 calc R U . . .
H8C H 0.162929 1.180345 0.786561 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3952(2) 1.0707(2) 0.92953(18) 0.0248(6) Uani 1 1 d . . . . .
H9A H 0.468293 1.022839 0.922710 0.037 Uiso 1 1 calc R U . . .
H9B H 0.334614 1.040638 0.986484 0.037 Uiso 1 1 calc R U . . .
H9C H 0.415731 1.141909 0.931538 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2945(3) 0.9468(2) 0.8271(2) 0.0297(7) Uani 1 1 d . . . . .
H10A H 0.249710 0.953823 0.781439 0.045 Uiso 1 1 calc R U . . .
H10B H 0.244505 0.911931 0.887551 0.045 Uiso 1 1 calc R U . . .
H10C H 0.369519 0.903040 0.810578 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6040(2) 1.1794(2) 0.52769(18) 0.0225(6) Uani 1 1 d . . . . .
H11A H 0.634470 1.244428 0.534303 0.034 Uiso 1 1 calc R U . . .
H11B H 0.603700 1.187475 0.463860 0.034 Uiso 1 1 calc R U . . .
H11C H 0.656528 1.116927 0.544922 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3833(2) 1.0368(2) 0.59320(19) 0.0236(6) Uani 1 1 d . . . . .
H12A H 0.429943 0.972560 0.615905 0.035 Uiso 1 1 calc R U . . .
H12B H 0.388846 1.041661 0.528680 0.035 Uiso 1 1 calc R U . . .
H12C H 0.298257 1.031911 0.629317 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3483(3) 1.2776(2) 0.56604(19) 0.0270(6) Uani 1 1 d . . . . .
H13A H 0.266493 1.271768 0.608211 0.040 Uiso 1 1 calc R U . . .
H13B H 0.344299 1.279066 0.504079 0.040 Uiso 1 1 calc R U . . .
H13C H 0.382708 1.344046 0.565911 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3685(2) 1.52772(19) 0.75135(18) 0.0194(5) Uani 1 1 d . . . . .
C15 C 0.2517(2) 1.4953(2) 0.82828(19) 0.0265(6) Uani 1 1 d . . . . .
H15A H 0.215297 1.437335 0.815751 0.040 Uiso 1 1 calc R U . . .
H15B H 0.194269 1.557746 0.830953 0.040 Uiso 1 1 calc R U . . .
H15C H 0.271286 1.470355 0.887065 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3385(2) 1.56130(19) 0.65843(19) 0.0249(6) Uani 1 1 d . . . . .
H16A H 0.412870 1.580925 0.609296 0.037 Uiso 1 1 calc R U . . .
H16B H 0.280278 1.623259 0.658779 0.037 Uiso 1 1 calc R U . . .
H16C H 0.303228 1.501073 0.648103 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4175(3) 1.6239(2) 0.7682(2) 0.0381(8) Uani 1 1 d . . . . .
H17A H 0.435759 1.603931 0.827598 0.057 Uiso 1 1 calc R U . . .
H17B H 0.356603 1.683846 0.768243 0.057 Uiso 1 1 calc R U . . .
H17C H 0.491603 1.645914 0.719525 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7751(2) 1.34792(18) 0.77946(16) 0.0137(5) Uani 1 1 d . . . . .
H18 H 0.813120 1.273666 0.780556 0.016 Uiso 1 1 calc R U . . .
C19 C 0.8982(3) 1.3318(3) 0.9332(2) 0.0425(8) Uani 1 1 d . . . . .
H19A H 0.929294 1.260275 0.922753 0.064 Uiso 1 1 calc R U . . .
H19B H 0.882758 1.331226 0.998285 0.064 Uiso 1 1 calc R U . . .
H19C H 0.958183 1.385114 0.896447 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6372(3) 1.2736(2) 0.9781(2) 0.0405(8) Uani 1 1 d . . . . .
H20A H 0.558863 1.296621 0.965325 0.061 Uiso 1 1 calc R U . . .
H20B H 0.630821 1.274528 1.041732 0.061 Uiso 1 1 calc R U . . .
H20C H 0.660006 1.200433 0.968674 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7029(4) 1.5067(2) 0.9131(2) 0.0483(10) Uani 1 1 d . . . . .
H21A H 0.760167 1.557905 0.868475 0.072 Uiso 1 1 calc R U . . .
H21B H 0.698862 1.512203 0.975292 0.072 Uiso 1 1 calc R U . . .
H21C H 0.622373 1.523277 0.902905 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8766(3) 1.3829(2) 0.57442(19) 0.0382(8) Uani 1 1 d . . . . .
H22A H 0.896992 1.305360 0.586090 0.057 Uiso 1 1 calc R U . . .
H22B H 0.936492 1.419747 0.519935 0.057 Uiso 1 1 calc R U . . .
H22C H 0.795820 1.396122 0.564263 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8260(3) 1.5804(2) 0.6547(2) 0.0390(8) Uani 1 1 d . . . . .
H23A H 0.744323 1.587520 0.646473 0.059 Uiso 1 1 calc R U . . .
H23B H 0.881898 1.620577 0.599480 0.059 Uiso 1 1 calc R U . . .
H23C H 0.824841 1.609225 0.707432 0.059 Uiso 1 1 calc R U . . .
C24 C 1.0340(3) 1.4223(3) 0.6877(2) 0.0440(9) Uani 1 1 d . . . . .
H24A H 1.037571 1.461106 0.733388 0.066 Uiso 1 1 calc R U . . .
H24B H 1.090416 1.452747 0.628604 0.066 Uiso 1 1 calc R U . . .
H24C H 1.056477 1.345965 0.707504 0.066 Uiso 1 1 calc R U . . .
C25 C 0.9654(2) 0.81935(17) 0.75488(18) 0.0184(5) Uani 1 1 d . . . . .
C26 C 0.8546(2) 0.80258(18) 0.82621(17) 0.0179(5) Uani 1 1 d . . . . .
C27 C 0.7574(2) 0.82482(18) 0.78477(19) 0.0197(6) Uani 1 1 d . . . . .
C28 C 0.8089(2) 0.85501(18) 0.68769(18) 0.0215(6) Uani 1 1 d . . . . .
C29 C 0.9363(2) 0.85086(18) 0.66943(18) 0.0211(6) Uani 1 1 d . . . . .
C30 C 1.0904(3) 0.7921(2) 0.7671(2) 0.0379(8) Uani 1 1 d . . . . .
H30A H 1.148533 0.838237 0.717732 0.057 Uiso 1 1 calc R U . . .
H30B H 1.112559 0.716441 0.765252 0.057 Uiso 1 1 calc R U . . .
H30C H 1.091705 0.803853 0.826353 0.057 Uiso 1 1 calc R U . . .
C31 C 0.8451(3) 0.7585(2) 0.92653(19) 0.0342(7) Uani 1 1 d . . . . .
H31A H 0.902752 0.793582 0.944281 0.051 Uiso 1 1 calc R U . . .
H31B H 0.863963 0.680663 0.937490 0.051 Uiso 1 1 calc R U . . .
H31C H 0.762571 0.772578 0.963016 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6260(2) 0.8108(2) 0.8327(2) 0.0365(8) Uani 1 1 d . . . . .
H32A H 0.608685 0.824144 0.894280 0.055 Uiso 1 1 calc R U . . .
H32B H 0.605671 0.737169 0.837219 0.055 Uiso 1 1 calc R U . . .
H32C H 0.577334 0.862016 0.797905 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7391(3) 0.8755(2) 0.6173(2) 0.0383(8) Uani 1 1 d . . . . .
H33A H 0.658312 0.906887 0.642007 0.058 Uiso 1 1 calc R U . . .
H33B H 0.731104 0.807447 0.602152 0.058 Uiso 1 1 calc R U . . .
H33C H 0.782338 0.925632 0.561905 0.058 Uiso 1 1 calc R U . . .
C34 C 1.0281(3) 0.8634(2) 0.5768(2) 0.0394(8) Uani 1 1 d . . . . .
H34A H 0.990906 0.905464 0.529472 0.059 Uiso 1 1 calc R U . . .
H34B H 1.055388 0.792090 0.564103 0.059 Uiso 1 1 calc R U . . .
H34C H 1.097749 0.900640 0.576585 0.059 Uiso 1 1 calc R U . . .
C35 C 0.9872(2) 1.08235(19) 0.67599(18) 0.0213(6) Uani 1 1 d . . . . .
C36 C 0.8826(2) 1.02301(19) 0.86096(18) 0.0207(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
W Si1 2.2455(6) . ?
W C25 2.332(2) . ?
W C26 2.342(2) . ?
W C27 2.360(2) . ?
W C28 2.363(2) . ?
W C29 2.358(2) . ?
W C35 1.957(3) . ?
W C36 1.967(3) . ?
Si1 C1 1.851(2) . ?
Si2 C7 1.903(2) . ?
Si2 C8 1.864(3) . ?
Si2 C9 1.863(3) . ?
Si2 C10 1.866(3) . ?
Si3 C7 1.894(2) . ?
Si3 C11 1.870(3) . ?
Si3 C12 1.867(2) . ?
Si3 C13 1.867(3) . ?
Si4 C18 1.897(2) . ?
Si4 C19 1.856(3) . ?
Si4 C20 1.864(3) . ?
Si4 C21 1.864(3) . ?
Si5 C18 1.895(2) . ?
Si5 C22 1.866(3) . ?
Si5 C23 1.864(3) . ?
Si5 C24 1.858(3) . ?
O1 C35 1.167(3) . ?
O2 C36 1.156(3) . ?
C1 C2 1.421(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.516(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 C5 1.384(3) . ?
C4 C14 1.534(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C18 1.515(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.540(4) . ?
C14 C16 1.541(4) . ?
C14 C17 1.523(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.429(4) . ?
C25 C29 1.425(4) . ?
C25 C30 1.501(4) . ?
C26 C27 1.422(4) . ?
C26 C31 1.508(4) . ?
C27 C28 1.431(4) . ?
C27 C32 1.492(4) . ?
C28 C29 1.411(4) . ?
C28 C33 1.503(4) . ?
C29 C34 1.510(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
Si1 W C25 167.11(6) . . ?
Si1 W C26 135.93(7) . . ?
Si1 W C27 108.83(6) . . ?
Si1 W C28 109.54(7) . . ?
Si1 W C29 136.96(7) . . ?
C25 W C26 35.59(9) . . ?
C25 W C27 58.84(8) . . ?
C25 W C28 58.53(9) . . ?
C25 W C29 35.38(9) . . ?
C26 W C27 35.19(9) . . ?
C26 W C28 58.60(9) . . ?
C26 W C29 58.83(9) . . ?
C27 W C28 35.27(9) . . ?
C29 W C27 58.52(9) . . ?
C29 W C28 34.80(9) . . ?
C35 W Si1 89.42(7) . . ?
C35 W C25 100.45(9) . . ?
C35 W C26 134.54(10) . . ?
C35 W C27 150.52(10) . . ?
C35 W C28 117.38(10) . . ?
C35 W C29 92.27(9) . . ?
C35 W C36 88.54(11) . . ?
C36 W Si1 86.97(7) . . ?
C36 W C25 101.44(10) . . ?
C36 W C26 90.66(9) . . ?
C36 W C27 114.66(10) . . ?
C36 W C28 148.45(10) . . ?
C36 W C29 136.06(10) . . ?
C1 Si1 W 174.88(8) . . ?
C8 Si2 C7 113.42(11) . . ?
C8 Si2 C10 106.40(13) . . ?
C9 Si2 C7 105.29(11) . . ?
C9 Si2 C8 111.32(13) . . ?
C9 Si2 C10 108.94(13) . . ?
C10 Si2 C7 111.49(12) . . ?
C11 Si3 C7 105.96(11) . . ?
C12 Si3 C7 109.89(11) . . ?
C12 Si3 C11 111.15(12) . . ?
C12 Si3 C13 107.30(12) . . ?
C13 Si3 C7 114.57(11) . . ?
C13 Si3 C11 107.99(12) . . ?
C19 Si4 C18 110.78(13) . . ?
C19 Si4 C20 108.81(15) . . ?
C19 Si4 C21 108.54(16) . . ?
C20 Si4 C18 106.73(12) . . ?
C20 Si4 C21 108.19(16) . . ?
C21 Si4 C18 113.65(12) . . ?
C22 Si5 C18 106.58(12) . . ?
C23 Si5 C18 113.74(12) . . ?
C23 Si5 C22 108.25(15) . . ?
C24 Si5 C18 109.33(12) . . ?
C24 Si5 C22 109.38(16) . . ?
C24 Si5 C23 109.46(15) . . ?
C2 C1 Si1 119.95(16) . . ?
C6 C1 Si1 120.43(18) . . ?
C6 C1 C2 119.6(2) . . ?
C1 C2 C7 122.1(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C7 119.2(2) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C14 119.1(2) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C14 122.9(2) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.3(2) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C18 121.6(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C18 119.43(19) . . ?
Si2 C7 H7 103.5 . . ?
Si3 C7 Si2 122.70(12) . . ?
Si3 C7 H7 103.5 . . ?
C2 C7 Si2 110.29(15) . . ?
C2 C7 Si3 110.96(15) . . ?
C2 C7 H7 103.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C15 108.6(2) . . ?
C4 C14 C16 109.2(2) . . ?
C15 C14 C16 109.3(2) . . ?
C17 C14 C4 112.6(2) . . ?
C17 C14 C15 108.4(2) . . ?
C17 C14 C16 108.7(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18 104.3 . . ?
Si5 C18 Si4 121.47(12) . . ?
Si5 C18 H18 104.3 . . ?
C6 C18 Si4 110.42(16) . . ?
C6 C18 Si5 110.37(16) . . ?
C6 C18 H18 104.3 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 W 72.59(13) . . ?
C26 C25 C30 125.6(3) . . ?
C29 C25 W 73.29(13) . . ?
C29 C25 C26 108.0(2) . . ?
C29 C25 C30 125.8(2) . . ?
C30 C25 W 126.88(17) . . ?
C25 C26 W 71.82(13) . . ?
C25 C26 C31 125.1(2) . . ?
C27 C26 W 73.11(13) . . ?
C27 C26 C25 107.9(2) . . ?
C27 C26 C31 126.7(2) . . ?
C31 C26 W 125.26(16) . . ?
C26 C27 W 71.70(13) . . ?
C26 C27 C28 107.6(2) . . ?
C26 C27 C32 126.5(3) . . ?
C28 C27 W 72.45(13) . . ?
C28 C27 C32 125.7(3) . . ?
C32 C27 W 125.07(16) . . ?
C27 C28 W 72.28(13) . . ?
C27 C28 C33 125.3(3) . . ?
C29 C28 W 72.41(14) . . ?
C29 C28 C27 108.5(2) . . ?
C29 C28 C33 125.9(3) . . ?
C33 C28 W 126.29(16) . . ?
C25 C29 W 71.32(13) . . ?
C25 C29 C34 124.6(3) . . ?
C28 C29 W 72.79(13) . . ?
C28 C29 C25 108.0(2) . . ?
C28 C29 C34 127.0(3) . . ?
C34 C29 W 127.23(17) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 W 176.2(2) . . ?
O2 C36 W 176.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W C25 C26 C27 64.67(16) . . . . ?
W C25 C26 C31 -120.8(2) . . . . ?
W C25 C29 C28 -64.01(16) . . . . ?
W C25 C29 C34 122.9(2) . . . . ?
W C26 C27 C28 64.00(15) . . . . ?
W C26 C27 C32 -120.5(2) . . . . ?
W C27 C28 C29 63.83(16) . . . . ?
W C27 C28 C33 -122.3(2) . . . . ?
W C28 C29 C25 63.05(16) . . . . ?
W C28 C29 C34 -124.0(2) . . . . ?
Si1 C1 C2 C3 -179.39(17) . . . . ?
Si1 C1 C2 C7 2.0(3) . . . . ?
Si1 C1 C6 C5 178.83(17) . . . . ?
Si1 C1 C6 C18 -1.2(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C7 Si2 109.9(2) . . . . ?
C1 C2 C7 Si3 -110.8(2) . . . . ?
C1 C6 C18 Si4 -114.6(2) . . . . ?
C1 C6 C18 Si5 108.3(2) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
C2 C1 C6 C18 178.7(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 C14 -179.5(2) . . . . ?
C3 C2 C7 Si2 -68.8(2) . . . . ?
C3 C2 C7 Si3 70.5(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C14 C15 58.5(3) . . . . ?
C3 C4 C14 C16 -60.7(3) . . . . ?
C3 C4 C14 C17 178.6(2) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C4 C5 C6 C18 -178.9(2) . . . . ?
C5 C4 C14 C15 -120.7(3) . . . . ?
C5 C4 C14 C16 120.1(3) . . . . ?
C5 C4 C14 C17 -0.6(4) . . . . ?
C5 C6 C18 Si4 65.4(2) . . . . ?
C5 C6 C18 Si5 -71.7(2) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C1 C2 C7 -177.9(2) . . . . ?
C7 C2 C3 C4 178.7(2) . . . . ?
C11 Si3 C7 Si2 -163.57(13) . . . . ?
C11 Si3 C7 C2 63.03(18) . . . . ?
C12 Si3 C7 Si2 -43.39(17) . . . . ?
C12 Si3 C7 C2 -176.80(16) . . . . ?
C13 Si3 C7 Si2 77.48(16) . . . . ?
C13 Si3 C7 C2 -55.9(2) . . . . ?
C14 C4 C5 C6 178.8(2) . . . . ?
C19 Si4 C18 Si5 -66.78(18) . . . . ?
C19 Si4 C18 C6 161.67(17) . . . . ?
C20 Si4 C18 Si5 174.91(15) . . . . ?
C20 Si4 C18 C6 43.4(2) . . . . ?
C21 Si4 C18 Si5 55.7(2) . . . . ?
C21 Si4 C18 C6 -75.8(2) . . . . ?
C22 Si5 C18 Si4 176.73(15) . . . . ?
C22 Si5 C18 C6 -51.7(2) . . . . ?
C23 Si5 C18 Si4 -64.07(19) . . . . ?
C23 Si5 C18 C6 67.5(2) . . . . ?
C24 Si5 C18 Si4 58.61(19) . . . . ?
C24 Si5 C18 C6 -169.82(18) . . . . ?
C25 C26 C27 W -63.83(15) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C25 C26 C27 C32 175.6(2) . . . . ?
C26 C25 C29 W 64.80(15) . . . . ?
C26 C25 C29 C28 0.8(3) . . . . ?
C26 C25 C29 C34 -172.3(2) . . . . ?
C26 C27 C28 W -63.51(15) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C26 C27 C28 C33 174.1(2) . . . . ?
C27 C28 C29 W -63.74(16) . . . . ?
C27 C28 C29 C25 -0.7(3) . . . . ?
C27 C28 C29 C34 172.2(2) . . . . ?
C29 C25 C26 W -65.27(16) . . . . ?
C29 C25 C26 C27 -0.6(3) . . . . ?
C29 C25 C26 C31 173.9(2) . . . . ?
C30 C25 C26 W 123.3(2) . . . . ?
C30 C25 C26 C27 -172.0(2) . . . . ?
C30 C25 C26 C31 2.5(4) . . . . ?
C30 C25 C29 W -123.8(2) . . . . ?
C30 C25 C29 C28 172.2(2) . . . . ?
C30 C25 C29 C34 -0.9(4) . . . . ?
C31 C26 C27 W 121.7(2) . . . . ?
C31 C26 C27 C28 -174.3(2) . . . . ?
C31 C26 C27 C32 1.2(4) . . . . ?
C32 C27 C28 W 121.0(2) . . . . ?
C32 C27 C28 C29 -175.2(2) . . . . ?
C32 C27 C28 C33 -1.4(4) . . . . ?
C33 C28 C29 W 122.5(2) . . . . ?
C33 C28 C29 C25 -174.5(2) . . . . ?
C33 C28 C29 C34 -1.6(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-Mo
_database_code_depnum_ccdc_archive 'CCDC 2421361'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        KT-54
_chemical_formula_moiety         'C56 H86 Mo N2 O4 Si5'
_chemical_formula_sum            'C56 H86 Mo N2 O4 Si5'
_chemical_formula_weight         1087.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6764(3)
_cell_length_b                   15.6767(3)
_cell_length_c                   26.4415(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.7959(16)
_cell_angle_gamma                90
_cell_volume                     6070.28(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11556
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8017
_reflns_number_total             11285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C28(H28), C30(H30), C40(H40), C42(H42)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.85498(2) 0.43188(2) 0.66912(2) 0.02082(7) Uani 1 1 d . . . . .
Si1 Si 0.77402(5) 0.29033(4) 0.67629(3) 0.02012(16) Uani 1 1 d . . . . .
Si2 Si 0.59798(5) 0.34714(5) 0.52802(3) 0.03138(19) Uani 1 1 d . . . . .
Si3 Si 0.65147(5) 0.15129(4) 0.55256(3) 0.02555(17) Uani 1 1 d . . . . .
Si4 Si 0.59818(5) 0.36795(5) 0.81624(3) 0.03316(19) Uani 1 1 d . . . . .
Si5 Si 0.64790(5) 0.16986(5) 0.80059(3) 0.03200(19) Uani 1 1 d . . . . .
O1 O 0.82306(11) 0.22074(10) 0.72201(6) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.81404(11) 0.20448(10) 0.64101(6) 0.0217(4) Uani 1 1 d . . . . .
O3 O 0.64975(12) 0.48284(11) 0.67664(7) 0.0330(5) Uani 1 1 d . . . . .
O4 O 0.88895(13) 0.33677(12) 0.56810(7) 0.0337(5) Uani 1 1 d . . . . .
N1 N 0.89006(14) 0.09819(13) 0.69273(8) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.81810(15) 0.57882(14) 0.58603(9) 0.0296(5) Uani 1 1 d . . . . .
C1 C 0.64586(16) 0.27825(15) 0.67449(9) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.59615(16) 0.26972(14) 0.62689(10) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.50107(17) 0.26429(15) 0.62506(10) 0.0252(6) Uani 1 1 d . . . . .
H3 H 0.4687 0.2578 0.5930 0.030 Uiso 1 1 calc R . . . .
C4 C 0.45177(17) 0.26791(16) 0.66800(10) 0.0269(6) Uani 1 1 d . . . . .
C5 C 0.50118(17) 0.27472(16) 0.71441(10) 0.0275(6) Uani 1 1 d . . . . .
H5 H 0.4689 0.2757 0.7444 0.033 Uiso 1 1 calc R . . . .
C6 C 0.59675(17) 0.28015(15) 0.71890(10) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.64148(17) 0.26558(15) 0.57673(9) 0.0228(6) Uani 1 1 d . . . . .
H7 H 0.7061 0.2832 0.5856 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5952(3) 0.45444(18) 0.55750(13) 0.0591(11) Uani 1 1 d . . . . .
H8A H 0.5520 0.4543 0.5842 0.089 Uiso 1 1 calc GR . . . .
H8B H 0.5759 0.4967 0.5317 0.089 Uiso 1 1 calc GR . . . .
H8C H 0.6563 0.4690 0.5722 0.089 Uiso 1 1 calc GR . . . .
C9 C 0.6799(3) 0.3507(2) 0.47709(12) 0.0600(10) Uani 1 1 d . . . . .
H9A H 0.7417 0.3609 0.4922 0.090 Uiso 1 1 calc GR . . . .
H9B H 0.6627 0.3970 0.4534 0.090 Uiso 1 1 calc GR . . . .
H9C H 0.6783 0.2963 0.4589 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.4815(2) 0.3272(2) 0.49717(13) 0.0515(9) Uani 1 1 d . . . . .
H10A H 0.4746 0.2663 0.4894 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.4737 0.3603 0.4657 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.4353 0.3446 0.5202 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.6456(2) 0.07283(16) 0.60510(11) 0.0350(7) Uani 1 1 d . . . . .
H11A H 0.6945 0.0846 0.6312 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.6529 0.0150 0.5919 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.5863 0.0776 0.6199 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.76180(19) 0.14063(18) 0.52190(11) 0.0346(7) Uani 1 1 d . . . . .
H12A H 0.7745 0.1936 0.5040 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.7577 0.0932 0.4977 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.8111 0.1296 0.5479 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.5560(2) 0.12088(18) 0.50535(11) 0.0379(7) Uani 1 1 d . . . . .
H13A H 0.4975 0.1279 0.5207 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.5633 0.0612 0.4953 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.5574 0.1576 0.4754 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.34730(18) 0.2678(2) 0.66286(11) 0.0376(7) Uani 1 1 d . . . . .
C15 C 0.3151(2) 0.3455(2) 0.63116(14) 0.0551(10) Uani 1 1 d . . . . .
H15A H 0.3344 0.3979 0.6491 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.2484 0.3445 0.6259 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.3421 0.3436 0.5983 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.3132(2) 0.1866(2) 0.63597(13) 0.0491(9) Uani 1 1 d . . . . .
H16A H 0.3371 0.1839 0.6023 0.074 Uiso 1 1 calc GR . . . .
H16B H 0.2463 0.1871 0.6325 0.074 Uiso 1 1 calc GR . . . .
H16C H 0.3342 0.1368 0.6558 0.074 Uiso 1 1 calc GR . . . .
C17 C 0.3054(2) 0.2727(3) 0.71424(13) 0.0674(12) Uani 1 1 d . . . . .
H17A H 0.3252 0.2233 0.7349 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.2387 0.2726 0.7091 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.3255 0.3252 0.7317 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.64157(17) 0.28277(17) 0.77245(10) 0.0274(6) Uani 1 1 d . . . . .
H18 H 0.7065 0.2988 0.7680 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6005(2) 0.47580(19) 0.78754(12) 0.0466(8) Uani 1 1 d . . . . .
H19A H 0.6635 0.4906 0.7808 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.5770 0.5176 0.8110 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.5624 0.4763 0.7557 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.6728(2) 0.3687(2) 0.87648(11) 0.0524(9) Uani 1 1 d . . . . .
H20A H 0.6649 0.3151 0.8948 0.079 Uiso 1 1 calc GR . . . .
H20B H 0.6557 0.4167 0.8976 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.7368 0.3747 0.8686 0.079 Uiso 1 1 calc GR . . . .
C21 C 0.4782(2) 0.3560(2) 0.83588(13) 0.0504(9) Uani 1 1 d . . . . .
H21A H 0.4350 0.3682 0.8069 0.076 Uiso 1 1 calc GR . . . .
H21B H 0.4680 0.3961 0.8634 0.076 Uiso 1 1 calc GR . . . .
H21C H 0.4689 0.2975 0.8476 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.7558(2) 0.1584(2) 0.84152(12) 0.0491(9) Uani 1 1 d . . . . .
H22A H 0.8083 0.1626 0.8205 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.7565 0.1027 0.8584 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.7594 0.2038 0.8671 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.6474(2) 0.08792(17) 0.74952(11) 0.0399(7) Uani 1 1 d . . . . .
H23A H 0.5925 0.0948 0.7267 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.6478 0.0309 0.7647 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.7018 0.0950 0.7303 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.5486(2) 0.1438(2) 0.83858(12) 0.0448(8) Uani 1 1 d . . . . .
H24A H 0.5477 0.1828 0.8675 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.5541 0.0849 0.8509 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.4918 0.1500 0.8173 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.84683(16) 0.16680(16) 0.68485(9) 0.0223(6) Uani 1 1 d . . . . .
C26 C 0.91380(17) 0.04356(16) 0.65269(10) 0.0256(6) Uani 1 1 d . . . . .
C27 C 0.97405(17) 0.06663(17) 0.61632(10) 0.0282(6) Uani 1 1 d . . . . .
C28 C 1.00276(18) 0.00453(18) 0.58295(10) 0.0328(7) Uani 1 1 d . . . . .
H28 H 1.0437 0.0206 0.5583 0.039 Uiso 1 1 calc R . . . .
C29 C 0.97378(18) -0.07962(18) 0.58442(11) 0.0335(7) Uani 1 1 d . . . . .
C30 C 0.91229(18) -0.10025(17) 0.61991(11) 0.0317(7) Uani 1 1 d . . . . .
H30 H 0.8902 -0.1571 0.6210 0.038 Uiso 1 1 calc R . . . .
C31 C 0.88152(17) -0.04097(17) 0.65407(10) 0.0290(6) Uani 1 1 d . . . . .
C32 C 1.01014(18) 0.15640(17) 0.61195(11) 0.0341(7) Uani 1 1 d . . . . .
H32A H 0.9675 0.1900 0.5899 0.051 Uiso 1 1 calc GR . . . .
H32B H 1.0699 0.1548 0.5975 0.051 Uiso 1 1 calc GR . . . .
H32C H 1.0164 0.1826 0.6457 0.051 Uiso 1 1 calc GR . . . .
C33 C 1.0110(2) -0.1461(2) 0.54980(13) 0.0501(9) Uani 1 1 d . . . . .
H33A H 1.0245 -0.1195 0.5176 0.075 Uiso 1 1 calc GR . . . .
H33B H 0.9655 -0.1913 0.5434 0.075 Uiso 1 1 calc GR . . . .
H33C H 1.0670 -0.1707 0.5659 0.075 Uiso 1 1 calc GR . . . .
C34 C 0.81477(18) -0.06638(17) 0.69215(11) 0.0337(6) Uani 1 1 d . . . . .
H34A H 0.8389 -0.0499 0.7262 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.8056 -0.1283 0.6909 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.7564 -0.0375 0.6842 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.72366(18) 0.45977(16) 0.67382(10) 0.0254(6) Uani 1 1 d . . . . .
C36 C 0.87299(17) 0.36892(16) 0.60574(10) 0.0253(6) Uani 1 1 d . . . . .
C37 C 0.83056(17) 0.52420(16) 0.61544(10) 0.0251(6) Uani 1 1 d . . . . .
C38 C 0.79519(18) 0.65602(16) 0.56162(10) 0.0286(6) Uani 1 1 d . . . . .
C39 C 0.74290(18) 0.71500(16) 0.58693(11) 0.0305(6) Uani 1 1 d . . . . .
C40 C 0.72563(19) 0.79232(17) 0.56344(12) 0.0371(7) Uani 1 1 d . . . . .
H40 H 0.6899 0.8333 0.5797 0.045 Uiso 1 1 calc R . . . .
C41 C 0.7584(2) 0.81260(18) 0.51695(12) 0.0389(8) Uani 1 1 d . . . . .
C42 C 0.8076(2) 0.75131(18) 0.49290(11) 0.0421(8) Uani 1 1 d . . . . .
H42 H 0.8285 0.7638 0.4605 0.050 Uiso 1 1 calc R . . . .
C43 C 0.8275(2) 0.67234(18) 0.51430(11) 0.0361(7) Uani 1 1 d . . . . .
C44 C 0.7094(2) 0.69383(19) 0.63775(12) 0.0451(8) Uani 1 1 d . . . . .
H44A H 0.6637 0.6483 0.6340 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.6817 0.7446 0.6520 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.7607 0.6747 0.6605 0.068 Uiso 1 1 calc GR . . . .
C45 C 0.7450(3) 0.90139(18) 0.49510(14) 0.0558(10) Uani 1 1 d . . . . .
H45A H 0.6806 0.9176 0.4957 0.084 Uiso 1 1 calc GR . . . .
H45B H 0.7630 0.9020 0.4601 0.084 Uiso 1 1 calc GR . . . .
H45C H 0.7828 0.9420 0.5154 0.084 Uiso 1 1 calc GR . . . .
C46 C 0.8837(3) 0.6071(2) 0.48824(13) 0.0613(10) Uani 1 1 d . . . . .
H46A H 0.9367 0.5909 0.5107 0.092 Uiso 1 1 calc GR . . . .
H46B H 0.9047 0.6315 0.4569 0.092 Uiso 1 1 calc GR . . . .
H46C H 0.8463 0.5565 0.4801 0.092 Uiso 1 1 calc GR . . . .
C47 C 0.91691(17) 0.42646(18) 0.75322(10) 0.0298(6) Uani 1 1 d . . . . .
C48 C 0.90749(17) 0.51444(17) 0.73987(10) 0.0283(6) Uani 1 1 d . . . . .
C49 C 0.96612(17) 0.53188(16) 0.70066(10) 0.0265(6) Uani 1 1 d . . . . .
C50 C 1.01141(16) 0.45471(16) 0.68866(10) 0.0254(6) Uani 1 1 d . . . . .
C51 C 0.98197(17) 0.39008(16) 0.72133(10) 0.0257(6) Uani 1 1 d . . . . .
C52 C 0.8794(2) 0.3856(2) 0.79850(10) 0.0430(8) Uani 1 1 d . . . . .
H52A H 0.8187 0.4089 0.8035 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.9202 0.3972 0.8286 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.8748 0.3238 0.7931 0.065 Uiso 1 1 calc GR . . . .
C53 C 0.85587(19) 0.58044(19) 0.76778(12) 0.0429(8) Uani 1 1 d . . . . .
H53A H 0.8315 0.6237 0.7438 0.064 Uiso 1 1 calc GR . . . .
H53B H 0.8971 0.6076 0.7937 0.064 Uiso 1 1 calc GR . . . .
H53C H 0.8054 0.5530 0.7841 0.064 Uiso 1 1 calc GR . . . .
C54 C 0.98565(19) 0.61864(17) 0.67974(12) 0.0386(7) Uani 1 1 d . . . . .
H54A H 1.0036 0.6129 0.6449 0.058 Uiso 1 1 calc GR . . . .
H54B H 1.0354 0.6454 0.7006 0.058 Uiso 1 1 calc GR . . . .
H54C H 0.9307 0.6541 0.6801 0.058 Uiso 1 1 calc GR . . . .
C55 C 1.08553(18) 0.44697(18) 0.65264(11) 0.0369(7) Uani 1 1 d . . . . .
H55A H 1.0847 0.3895 0.6381 0.055 Uiso 1 1 calc GR . . . .
H55B H 1.1448 0.4574 0.6708 0.055 Uiso 1 1 calc GR . . . .
H55C H 1.0756 0.4890 0.6254 0.055 Uiso 1 1 calc GR . . . .
C56 C 1.02590(19) 0.30377(17) 0.72867(12) 0.0385(8) Uani 1 1 d . . . . .
H56A H 0.9791 0.2614 0.7354 0.058 Uiso 1 1 calc GR . . . .
H56B H 1.0715 0.3060 0.7574 0.058 Uiso 1 1 calc GR . . . .
H56C H 1.0556 0.2878 0.6979 0.058 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo Si1 2.5301(7) . ?
Mo C35 1.988(3) . ?
Mo C36 1.978(3) . ?
Mo C37 2.042(3) . ?
Mo C47 2.348(3) . ?
Mo C48 2.362(2) . ?
Mo C49 2.374(2) . ?
Mo C50 2.347(2) . ?
Mo C51 2.338(2) . ?
Si1 O1 1.7479(17) . ?
Si1 O2 1.7604(17) . ?
Si1 C1 1.888(2) . ?
Si2 C7 1.895(2) . ?
Si2 C8 1.855(3) . ?
Si2 C9 1.864(4) . ?
Si2 C10 1.871(3) . ?
Si3 C7 1.911(2) . ?
Si3 C11 1.862(3) . ?
Si3 C12 1.866(3) . ?
Si3 C13 1.875(3) . ?
Si4 C18 1.904(3) . ?
Si4 C19 1.854(3) . ?
Si4 C20 1.872(3) . ?
Si4 C21 1.879(3) . ?
Si5 C18 1.920(3) . ?
Si5 C22 1.867(3) . ?
Si5 C23 1.864(3) . ?
Si5 C24 1.869(3) . ?
O1 C25 1.359(3) . ?
O2 C25 1.360(3) . ?
O3 C35 1.150(3) . ?
O4 C36 1.153(3) . ?
N1 C25 1.259(3) . ?
N1 C26 1.423(3) . ?
N2 C37 1.163(3) . ?
N2 C38 1.402(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.524(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.387(4) . ?
C4 C14 1.530(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(3) . ?
C6 C18 1.522(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.535(4) . ?
C14 C16 1.526(4) . ?
C14 C17 1.530(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.397(4) . ?
C26 C31 1.409(4) . ?
C27 C28 1.397(4) . ?
C27 C32 1.511(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 C30 1.382(4) . ?
C29 C33 1.513(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 C34 1.504(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 C39 1.400(4) . ?
C38 C43 1.391(4) . ?
C39 C40 1.378(4) . ?
C39 C44 1.499(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(4) . ?
C41 C42 1.382(4) . ?
C41 C45 1.515(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(4) . ?
C43 C46 1.509(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.428(4) . ?
C47 C51 1.433(4) . ?
C47 C52 1.495(4) . ?
C48 C49 1.417(4) . ?
C48 C53 1.504(4) . ?
C49 C50 1.426(3) . ?
C49 C54 1.503(4) . ?
C50 C51 1.417(4) . ?
C50 C55 1.498(4) . ?
C51 C56 1.506(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
C35 Mo Si1 74.11(7) . . ?
C35 Mo C37 76.19(10) . . ?
C35 Mo C47 105.36(10) . . ?
C35 Mo C48 95.55(10) . . ?
C35 Mo C49 118.63(9) . . ?
C35 Mo C50 152.98(10) . . ?
C35 Mo C51 139.71(10) . . ?
C36 Mo Si1 73.47(7) . . ?
C36 Mo C35 110.32(10) . . ?
C36 Mo C37 77.99(10) . . ?
C36 Mo C47 136.02(10) . . ?
C36 Mo C48 152.85(10) . . ?
C36 Mo C49 120.01(10) . . ?
C36 Mo C50 94.53(10) . . ?
C36 Mo C51 102.38(10) . . ?
C37 Mo Si1 127.73(7) . . ?
C37 Mo C47 136.32(10) . . ?
C37 Mo C48 101.26(10) . . ?
C37 Mo C49 82.01(10) . . ?
C37 Mo C50 99.74(9) . . ?
C37 Mo C51 134.85(9) . . ?
C47 Mo Si1 92.96(7) . . ?
C47 Mo C48 35.30(9) . . ?
C47 Mo C49 58.47(9) . . ?
C48 Mo Si1 123.47(7) . . ?
C48 Mo C49 34.83(9) . . ?
C49 Mo Si1 150.25(7) . . ?
C50 Mo Si1 125.07(6) . . ?
C50 Mo C47 59.02(9) . . ?
C50 Mo C48 58.60(9) . . ?
C50 Mo C49 35.16(8) . . ?
C51 Mo Si1 94.01(6) . . ?
C51 Mo C47 35.62(9) . . ?
C51 Mo C48 58.69(9) . . ?
C51 Mo C49 58.35(9) . . ?
C51 Mo C50 35.21(9) . . ?
O1 Si1 Mo 115.17(6) . . ?
O1 Si1 O2 75.69(8) . . ?
O1 Si1 C1 108.59(10) . . ?
O2 Si1 Mo 117.13(6) . . ?
O2 Si1 C1 106.07(10) . . ?
C1 Si1 Mo 123.93(8) . . ?
C8 Si2 C7 109.98(13) . . ?
C8 Si2 C9 107.99(17) . . ?
C8 Si2 C10 106.86(16) . . ?
C9 Si2 C7 107.88(14) . . ?
C9 Si2 C10 107.72(16) . . ?
C10 Si2 C7 116.14(13) . . ?
C11 Si3 C7 111.20(12) . . ?
C11 Si3 C12 110.45(13) . . ?
C11 Si3 C13 105.04(13) . . ?
C12 Si3 C7 108.49(12) . . ?
C12 Si3 C13 108.63(13) . . ?
C13 Si3 C7 112.98(12) . . ?
C19 Si4 C18 111.99(13) . . ?
C19 Si4 C20 108.47(15) . . ?
C19 Si4 C21 104.31(15) . . ?
C20 Si4 C18 108.74(13) . . ?
C20 Si4 C21 105.76(15) . . ?
C21 Si4 C18 117.10(13) . . ?
C22 Si5 C18 109.32(14) . . ?
C22 Si5 C24 109.24(14) . . ?
C23 Si5 C18 110.90(13) . . ?
C23 Si5 C22 108.42(15) . . ?
C23 Si5 C24 105.85(14) . . ?
C24 Si5 C18 112.97(13) . . ?
C25 O1 Si1 90.11(14) . . ?
C25 O2 Si1 89.54(14) . . ?
C25 N1 C26 122.4(2) . . ?
C37 N2 C38 164.9(3) . . ?
C2 C1 Si1 119.00(18) . . ?
C6 C1 Si1 122.50(18) . . ?
C6 C1 C2 118.5(2) . . ?
C1 C2 C7 123.2(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 117.4(2) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(2) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C14 120.1(2) . . ?
C5 C4 C14 122.7(2) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(3) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C18 124.0(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C18 116.7(2) . . ?
Si2 C7 Si3 115.78(13) . . ?
Si2 C7 H7 104.2 . . ?
Si3 C7 H7 104.2 . . ?
C2 C7 Si2 114.57(16) . . ?
C2 C7 Si3 112.24(16) . . ?
C2 C7 H7 104.2 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C15 108.5(2) . . ?
C4 C14 C17 112.3(2) . . ?
C16 C14 C4 109.8(2) . . ?
C16 C14 C15 109.1(3) . . ?
C16 C14 C17 108.5(3) . . ?
C17 C14 C15 108.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 Si5 114.86(14) . . ?
Si4 C18 H18 104.8 . . ?
Si5 C18 H18 104.8 . . ?
C6 C18 Si4 116.31(18) . . ?
C6 C18 Si5 110.03(17) . . ?
C6 C18 H18 104.8 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 O2 104.64(19) . . ?
N1 C25 O1 124.2(2) . . ?
N1 C25 O2 131.1(2) . . ?
C27 C26 N1 123.6(2) . . ?
C27 C26 C31 119.4(2) . . ?
C31 C26 N1 116.6(2) . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 C32 122.3(2) . . ?
C28 C27 C32 118.6(2) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C33 121.0(3) . . ?
C30 C29 C28 117.2(3) . . ?
C30 C29 C33 121.8(3) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.6(3) . . ?
C31 C30 H30 118.7 . . ?
C26 C31 C34 120.1(2) . . ?
C30 C31 C26 119.2(3) . . ?
C30 C31 C34 120.7(2) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 Mo 174.4(2) . . ?
O4 C36 Mo 174.5(2) . . ?
N2 C37 Mo 177.6(2) . . ?
C39 C38 N2 118.2(2) . . ?
C43 C38 N2 119.2(3) . . ?
C43 C38 C39 122.6(3) . . ?
C38 C39 C44 120.4(2) . . ?
C40 C39 C38 117.1(3) . . ?
C40 C39 C44 122.5(3) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.5(3) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C45 120.3(3) . . ?
C42 C41 C40 118.1(3) . . ?
C42 C41 C45 121.5(3) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C38 C43 C46 121.0(3) . . ?
C42 C43 C38 117.2(3) . . ?
C42 C43 C46 121.8(3) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Mo 72.89(15) . . ?
C48 C47 C51 107.2(2) . . ?
C48 C47 C52 125.3(3) . . ?
C51 C47 Mo 71.84(14) . . ?
C51 C47 C52 126.6(3) . . ?
C52 C47 Mo 129.36(17) . . ?
C47 C48 Mo 71.80(14) . . ?
C47 C48 C53 125.9(3) . . ?
C49 C48 Mo 73.04(14) . . ?
C49 C48 C47 108.3(2) . . ?
C49 C48 C53 125.2(3) . . ?
C53 C48 Mo 128.10(18) . . ?
C48 C49 Mo 72.13(14) . . ?
C48 C49 C50 108.3(2) . . ?
C48 C49 C54 125.7(2) . . ?
C50 C49 Mo 71.40(14) . . ?
C50 C49 C54 125.6(2) . . ?
C54 C49 Mo 127.71(18) . . ?
C49 C50 Mo 73.43(14) . . ?
C49 C50 C55 125.4(2) . . ?
C51 C50 Mo 72.06(14) . . ?
C51 C50 C49 107.8(2) . . ?
C51 C50 C55 126.4(2) . . ?
C55 C50 Mo 126.06(18) . . ?
C47 C51 Mo 72.54(14) . . ?
C47 C51 C56 125.3(3) . . ?
C50 C51 Mo 72.73(14) . . ?
C50 C51 C47 108.4(2) . . ?
C50 C51 C56 125.1(2) . . ?
C56 C51 Mo 130.21(17) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-W
_database_code_depnum_ccdc_archive 'CCDC 2421362'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        KT-14
_chemical_formula_moiety         'C56 H86 N2 O4 Si5 W, C7 H8'
_chemical_formula_sum            'C63 H94 N2 O4 Si5 W'
_chemical_formula_weight         1267.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4410(2)
_cell_length_b                   14.4060(2)
_cell_length_c                   34.6694(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.3260(10)
_cell_angle_gamma                90
_cell_volume                     6624.34(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45740
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed 1.53'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -2 -22 0.1256
21 16 30 0.0964
20 0 30 0.1073
16 -15 30 0.1243
30 -21 -11 0.0923
14 -13 -30 0.0885
9 -1 -30 0.1018
4 30 13 0.1180
5 20 30 0.0804
-1 -12 30 0.1345
-30 4 18 0.1019
-19 0 -30 0.1067
-11 0 30 0.0898
-1 -30 9 0.1204
-3 0 -30 0.0799
0 8 -30 0.1234

_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            98885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.979
_diffrn_reflns_theta_min         2.523
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
 742 frames, detector distance = 200 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8640
_reflns_number_total             13967
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13967
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C47S \\sim C48S \\sim C49S \\sim C51S: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C52S \\sim C53S \\sim C54S \\sim C55S \\sim C56S: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C50S)
\\sim Ueq, Uanis(C51S) \\sim Ueq, Uanis(C47S) \\sim Ueq, Uanis(C48S) \\sim Ueq,
Uanis(C49S) \\sim Ueq, Uanis(C55S) \\sim Ueq, Uanis(C56S) \\sim Ueq,
Uanis(C52S) \\sim Ueq, Uanis(C53S) \\sim Ueq, Uanis(C54S) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C50S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(C50S)=Sof(C47S)=Sof(C48S)=Sof(C49S)=Sof(C51S)=Sof(C52S)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=Sof(C53S)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54S)=
 Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55S)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C56S)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(1)
 Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(C52)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C53)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C55)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56)=Sof(H56D)=Sof(H56E)=
 Sof(H56F)=FVAR(1)
4.a :
 C47(C48,C49,C50,C51,C52,C53,C54,C55,C56), C50S(C47S,C48S,C49S,C51S,C52S,C53S,
 C54S,C55S,C56S)
4.b Ternary CH refined with riding coordinates:
 C7(H7), C18(H18)
4.c Me refined with riding coordinates:
 C52S(H52A,H52B,H52C), C53S(H53A,H53B,H53C), C54S(H54A,H54B,H54C), C55S(H55A,
 H55B,H55C), C56S(H56A,H56B,H56C)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C28(H28), C30(H30), C40(H40), C42(H42), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C52(H52D,H52E,H52F), C53(H53D,
 H53E,H53F), C54(H54D,H54E,H54F), C55(H55D,H55E,H55F), C56(H56D,H56E,H56F),
 C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.38485(2) 0.49621(2) 0.32802(2) 0.02566(5) Uani 1 1 d . . . . .
Si1 Si 0.40514(8) 0.33375(8) 0.35630(3) 0.0233(2) Uani 1 1 d . . . . .
Si2 Si 0.12247(9) 0.37048(9) 0.41549(4) 0.0298(3) Uani 1 1 d . . . . .
Si3 Si 0.15914(10) 0.16654(9) 0.38415(4) 0.0349(3) Uani 1 1 d . . . . .
Si4 Si 0.68505(9) 0.38127(9) 0.45989(4) 0.0315(3) Uani 1 1 d . . . . .
Si5 Si 0.67125(10) 0.19285(9) 0.41060(4) 0.0347(3) Uani 1 1 d . . . . .
O1 O 0.4949(2) 0.26309(18) 0.33923(8) 0.0253(6) Uani 1 1 d . . . . .
O2 O 0.3334(2) 0.24606(18) 0.32957(8) 0.0244(6) Uani 1 1 d . . . . .
O3 O 0.4106(2) 0.5324(2) 0.41811(9) 0.0384(8) Uani 1 1 d . . . . .
O4 O 0.1850(2) 0.3914(2) 0.29410(9) 0.0383(8) Uani 1 1 d . . . . .
N1 N 0.4337(3) 0.1353(2) 0.30225(10) 0.0302(8) Uani 1 1 d . . . . .
N2 N 0.2151(3) 0.6487(2) 0.33456(11) 0.0315(8) Uani 1 1 d . . . . .
C1 C 0.4083(3) 0.2990(3) 0.40871(11) 0.0230(9) Uani 1 1 d . . . . .
C2 C 0.3168(3) 0.2789(3) 0.42291(11) 0.0233(9) Uani 1 1 d . . . . .
C3 C 0.3199(3) 0.2415(3) 0.46004(12) 0.0275(9) Uani 1 1 d . . . . .
H3 H 0.2582 0.2295 0.4691 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4099(3) 0.2209(3) 0.48440(12) 0.0290(10) Uani 1 1 d . . . . .
C5 C 0.4991(3) 0.2421(3) 0.47057(12) 0.0280(9) Uani 1 1 d . . . . .
H5 H 0.5616 0.2282 0.4866 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5003(3) 0.2831(3) 0.43413(12) 0.0261(9) Uani 1 1 d . . . . .
C7 C 0.2133(3) 0.2869(3) 0.39742(12) 0.0266(9) Uani 1 1 d . . . . .
H7 H 0.2267 0.3140 0.3722 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1728(4) 0.4909(3) 0.41679(16) 0.0496(12) Uani 1 1 d . . . . .
H8A H 0.2334 0.4952 0.4366 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.1217 0.5342 0.4233 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.1897 0.5068 0.3911 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.0046(3) 0.3699(4) 0.37891(13) 0.0443(12) Uani 1 1 d . . . . .
H9A H 0.0215 0.3781 0.3527 0.066 Uiso 1 1 calc GR . . . .
H9B H -0.0393 0.4206 0.3846 0.066 Uiso 1 1 calc GR . . . .
H9C H -0.0302 0.3105 0.3802 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.0940(4) 0.3471(4) 0.46537(13) 0.0440(12) Uani 1 1 d . . . . .
H10A H 0.0695 0.2832 0.4667 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.0421 0.3904 0.4711 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.1554 0.3553 0.4846 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.0952(4) 0.1659(4) 0.33219(14) 0.0475(13) Uani 1 1 d . . . . .
H11A H 0.0368 0.2076 0.3292 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.0727 0.1028 0.3247 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.1425 0.1871 0.3153 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.0653(4) 0.1282(4) 0.41586(15) 0.0509(14) Uani 1 1 d . . . . .
H12A H 0.0972 0.1295 0.4434 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.0428 0.0649 0.4087 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.0072 0.1702 0.4120 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.2603(4) 0.0780(3) 0.39047(14) 0.0425(12) Uani 1 1 d . . . . .
H13A H 0.3189 0.1019 0.3801 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.2359 0.0214 0.3763 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.2798 0.0638 0.4183 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.4083(3) 0.1742(3) 0.52393(12) 0.0324(10) Uani 1 1 d . . . . .
C15 C 0.3492(5) 0.0831(3) 0.51767(15) 0.0556(15) Uani 1 1 d . . . . .
H15A H 0.2803 0.0959 0.5047 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.3473 0.0536 0.5430 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.3823 0.0414 0.5013 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.5134(4) 0.1528(5) 0.54572(16) 0.0684(18) Uani 1 1 d . . . . .
H16A H 0.5489 0.1130 0.5295 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.5080 0.1208 0.5702 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.5509 0.2108 0.5515 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.3548(5) 0.2377(4) 0.54944(14) 0.0561(15) Uani 1 1 d . . . . .
H17A H 0.3901 0.2974 0.5530 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.3550 0.2085 0.5750 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.2851 0.2478 0.5367 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.6038(3) 0.3027(3) 0.42351(12) 0.0271(9) Uani 1 1 d . . . . .
H18 H 0.5904 0.3393 0.3987 0.032 Uiso 1 1 calc R . . . .
C19 C 0.8034(3) 0.4090(4) 0.44049(15) 0.0460(13) Uani 1 1 d . . . . .
H19A H 0.8420 0.3519 0.4387 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.8439 0.4528 0.4581 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.7863 0.4369 0.4145 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.6207(4) 0.4928(3) 0.46633(14) 0.0442(11) Uani 1 1 d . . . . .
H20A H 0.6118 0.5277 0.4418 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.6616 0.5292 0.4869 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.5546 0.4803 0.4737 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.7210(4) 0.3321(3) 0.51015(13) 0.0435(12) Uani 1 1 d . . . . .
H21A H 0.6648 0.3397 0.5247 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.7804 0.3648 0.5238 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.7366 0.2659 0.5083 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.7377(4) 0.2154(4) 0.36850(14) 0.0474(13) Uani 1 1 d . . . . .
H22A H 0.6880 0.2253 0.3449 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.7801 0.1619 0.3647 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.7800 0.2708 0.3738 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.5812(4) 0.0952(3) 0.39851(14) 0.0404(12) Uani 1 1 d . . . . .
H23A H 0.5420 0.0868 0.4197 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.6186 0.0381 0.3952 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.5355 0.1091 0.3742 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.7696(4) 0.1500(3) 0.45186(15) 0.0489(13) Uani 1 1 d . . . . .
H24A H 0.8170 0.2003 0.4606 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.8062 0.0977 0.4427 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.7367 0.1298 0.4737 0.073 Uiso 1 1 calc GR . . . .
C25 C 0.4203(3) 0.2069(3) 0.32151(11) 0.0271(9) Uani 1 1 d . . . . .
C26 C 0.3473(3) 0.0832(3) 0.28428(12) 0.0314(10) Uani 1 1 d . . . . .
C27 C 0.2839(3) 0.1182(3) 0.25156(12) 0.0345(11) Uani 1 1 d . . . . .
C28 C 0.2056(4) 0.0635(3) 0.23319(13) 0.0384(11) Uani 1 1 d . . . . .
H28 H 0.1628 0.0871 0.2108 0.046 Uiso 1 1 calc R . . . .
C29 C 0.1879(4) -0.0250(3) 0.24654(15) 0.0433(13) Uani 1 1 d . . . . .
C30 C 0.2504(4) -0.0574(3) 0.27921(14) 0.0394(12) Uani 1 1 d . . . . .
H30 H 0.2377 -0.1170 0.2891 0.047 Uiso 1 1 calc R . . . .
C31 C 0.3312(3) -0.0063(3) 0.29810(12) 0.0361(10) Uani 1 1 d . . . . .
C32 C 0.3016(4) 0.2134(3) 0.23568(13) 0.0408(12) Uani 1 1 d . . . . .
H32A H 0.2858 0.2608 0.2540 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.2582 0.2218 0.2104 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.3724 0.2191 0.2324 0.061 Uiso 1 1 calc GR . . . .
C33 C 0.1031(4) -0.0840(4) 0.22549(16) 0.0637(17) Uani 1 1 d . . . . .
H33A H 0.0421 -0.0738 0.2370 0.095 Uiso 1 1 calc GR . . . .
H33B H 0.1222 -0.1497 0.2280 0.095 Uiso 1 1 calc GR . . . .
H33C H 0.0901 -0.0670 0.1978 0.095 Uiso 1 1 calc GR . . . .
C34 C 0.4031(4) -0.0479(3) 0.33160(14) 0.0437(13) Uani 1 1 d . . . . .
H34A H 0.4695 -0.0557 0.3239 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.3776 -0.1084 0.3384 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.4088 -0.0065 0.3543 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.4007(3) 0.5143(3) 0.38555(14) 0.0301(10) Uani 1 1 d . . . . .
C36 C 0.2603(4) 0.4277(3) 0.30787(13) 0.0348(11) Uani 1 1 d . . . . .
C37 C 0.2750(3) 0.5914(3) 0.33295(13) 0.0325(10) Uani 1 1 d . . . . .
C38 C 0.1375(3) 0.7154(3) 0.32947(13) 0.0305(10) Uani 1 1 d . . . . .
C39 C 0.1397(3) 0.7861(3) 0.35692(13) 0.0325(10) Uani 1 1 d . . . . .
C40 C 0.0642(3) 0.8527(3) 0.34982(14) 0.0361(11) Uani 1 1 d . . . . .
H40 H 0.0640 0.9023 0.3679 0.043 Uiso 1 1 calc R . . . .
C41 C -0.0106(4) 0.8494(3) 0.31741(14) 0.0382(11) Uani 1 1 d . . . . .
C42 C -0.0110(4) 0.7753(3) 0.29142(14) 0.0407(12) Uani 1 1 d . . . . .
H42 H -0.0633 0.7714 0.2695 0.049 Uiso 1 1 calc R . . . .
C43 C 0.0626(3) 0.7073(3) 0.29678(14) 0.0354(11) Uani 1 1 d . . . . .
C44 C 0.2211(4) 0.7896(3) 0.39211(13) 0.0428(12) Uani 1 1 d . . . . .
H44A H 0.2212 0.7315 0.4068 0.064 Uiso 1 1 calc GR . . . .
H44B H 0.2084 0.8418 0.4088 0.064 Uiso 1 1 calc GR . . . .
H44C H 0.2866 0.7979 0.3837 0.064 Uiso 1 1 calc GR . . . .
C45 C -0.0897(4) 0.9246(3) 0.30999(16) 0.0509(14) Uani 1 1 d . . . . .
H45A H -0.0826 0.9667 0.3325 0.076 Uiso 1 1 calc GR . . . .
H45B H -0.1569 0.8963 0.3062 0.076 Uiso 1 1 calc GR . . . .
H45C H -0.0810 0.9594 0.2865 0.076 Uiso 1 1 calc GR . . . .
C46 C 0.0636(4) 0.6294(4) 0.26768(15) 0.0516(14) Uani 1 1 d . . . . .
H46A H 0.1182 0.6397 0.2525 0.077 Uiso 1 1 calc GR . . . .
H46B H -0.0011 0.6278 0.2500 0.077 Uiso 1 1 calc GR . . . .
H46C H 0.0743 0.5702 0.2816 0.077 Uiso 1 1 calc GR . . . .
C47 C 0.4284(2) 0.61175(18) 0.28391(8) 0.0345(14) Uani 0.792(6) 1 d . U P A 1
C48 C 0.4289(2) 0.52636(19) 0.26373(7) 0.0333(15) Uani 0.792(6) 1 d G U P A 1
C49 C 0.5063(2) 0.47021(17) 0.28429(8) 0.0335(14) Uani 0.792(6) 1 d G U P A 1
C50 C 0.55370(19) 0.5209(2) 0.31720(8) 0.0379(16) Uani 0.792(6) 1 d G U P A 1
C51 C 0.5056(2) 0.60840(19) 0.31694(8) 0.0390(16) Uani 0.792(6) 1 d G U P A 1
C52 C 0.3583(3) 0.6921(3) 0.27228(14) 0.083(3) Uani 0.792(6) 1 d G U P A 1
H52D H 0.2896 0.6746 0.2755 0.125 Uiso 0.792(6) 1 calc GR . P A 1
H52E H 0.3594 0.7081 0.2449 0.125 Uiso 0.792(6) 1 calc GR . P A 1
H52F H 0.3802 0.7457 0.2889 0.125 Uiso 0.792(6) 1 calc GR . P A 1
C53 C 0.3593(3) 0.4999(3) 0.22683(11) 0.066(2) Uani 0.792(6) 1 d G U P A 1
H53D H 0.2930 0.5281 0.2269 0.099 Uiso 0.792(6) 1 calc GR . P A 1
H53E H 0.3524 0.4322 0.2255 0.099 Uiso 0.792(6) 1 calc GR . P A 1
H53F H 0.3872 0.5222 0.2041 0.099 Uiso 0.792(6) 1 calc GR . P A 1
C54 C 0.5334(4) 0.3736(3) 0.27313(14) 0.071(2) Uani 0.792(6) 1 d G U P A 1
H54D H 0.5526 0.3363 0.2968 0.107 Uiso 0.792(6) 1 calc GR . P A 1
H54E H 0.5902 0.3765 0.2586 0.107 Uiso 0.792(6) 1 calc GR . P A 1
H54F H 0.4753 0.3451 0.2567 0.107 Uiso 0.792(6) 1 calc GR . P A 1
C55 C 0.6401(3) 0.4876(4) 0.34717(12) 0.073(2) Uani 0.792(6) 1 d G U P A 1
H55D H 0.6217 0.4926 0.3733 0.110 Uiso 0.792(6) 1 calc GR . P A 1
H55E H 0.6997 0.5259 0.3458 0.110 Uiso 0.792(6) 1 calc GR . P A 1
H55F H 0.6551 0.4227 0.3419 0.110 Uiso 0.792(6) 1 calc GR . P A 1
C56 C 0.5318(4) 0.6845(3) 0.34662(13) 0.077(3) Uani 0.792(6) 1 d G U P A 1
H56D H 0.4735 0.6974 0.3595 0.116 Uiso 0.792(6) 1 calc GR . P A 1
H56E H 0.5502 0.7407 0.3335 0.116 Uiso 0.792(6) 1 calc GR . P A 1
H56F H 0.5889 0.6648 0.3662 0.116 Uiso 0.792(6) 1 calc GR . P A 1
C50S C 0.5466(8) 0.5629(7) 0.3263(3) 0.012(4) Uani 0.208(6) 1 d . U P A 2
C47S C 0.4154(9) 0.5761(8) 0.2753(4) 0.025(3) Uani 0.208(6) 1 d G U P A 2
C48S C 0.4602(9) 0.4876(8) 0.2728(4) 0.026(3) Uani 0.208(6) 1 d G U P A 2
C49S C 0.5413(8) 0.4795(7) 0.3044(3) 0.026(3) Uani 0.208(6) 1 d G U P A 2
C51S C 0.4688(8) 0.6226(7) 0.3083(3) 0.025(3) Uani 0.208(6) 1 d G U P A 2
C52S C 0.3267(14) 0.6140(14) 0.2476(6) 0.137(18) Uani 0.208(6) 1 d G U P A 2
H52A H 0.3040 0.5678 0.2273 0.206 Uiso 0.208(6) 1 calc R . P A 2
H52B H 0.2716 0.6278 0.2621 0.206 Uiso 0.208(6) 1 calc R . P A 2
H52C H 0.3467 0.6709 0.2354 0.206 Uiso 0.208(6) 1 calc R . P A 2
C53S C 0.4274(15) 0.4150(13) 0.2421(6) 0.120(15) Uani 0.208(6) 1 d G U P A 2
H53A H 0.4710 0.3604 0.2471 0.179 Uiso 0.208(6) 1 calc R . P A 2
H53B H 0.3575 0.3972 0.2429 0.179 Uiso 0.208(6) 1 calc R . P A 2
H53C H 0.4325 0.4403 0.2162 0.179 Uiso 0.208(6) 1 calc R . P A 2
C54S C 0.6098(14) 0.3967(11) 0.3130(6) 0.089(11) Uani 0.208(6) 1 d G U P A 2
H54A H 0.5899 0.3485 0.2934 0.134 Uiso 0.208(6) 1 calc R . P A 2
H54B H 0.6796 0.4155 0.3124 0.134 Uiso 0.208(6) 1 calc R . P A 2
H54C H 0.6045 0.3724 0.3390 0.134 Uiso 0.208(6) 1 calc R . P A 2
C55S C 0.6217(12) 0.5843(12) 0.3624(5) 0.070(9) Uani 0.208(6) 1 d G U P A 2
H55A H 0.6087 0.6466 0.3718 0.106 Uiso 0.208(6) 1 calc R . P A 2
H55B H 0.6149 0.5386 0.3828 0.106 Uiso 0.208(6) 1 calc R . P A 2
H55C H 0.6901 0.5817 0.3561 0.106 Uiso 0.208(6) 1 calc R . P A 2
C56S C 0.4467(14) 0.7187(11) 0.3220(5) 0.063(8) Uani 0.208(6) 1 d G U P A 2
H56A H 0.4947 0.7341 0.3455 0.094 Uiso 0.208(6) 1 calc R . P A 2
H56B H 0.4529 0.7637 0.3013 0.094 Uiso 0.208(6) 1 calc R . P A 2
H56C H 0.3779 0.7206 0.3280 0.094 Uiso 0.208(6) 1 calc R . P A 2
C57 C 0.9130(5) 0.7384(4) 0.4090(2) 0.0648(17) Uani 1 1 d . . . . .
C58 C 0.9839(5) 0.7525(5) 0.4410(2) 0.0665(17) Uani 1 1 d . . . . .
H58 H 1.0283 0.7035 0.4506 0.080 Uiso 1 1 calc R . . . .
C59 C 0.9926(5) 0.8412(5) 0.4605(2) 0.081(2) Uani 1 1 d . . . . .
H59 H 1.0422 0.8503 0.4830 0.097 Uiso 1 1 calc R . . . .
C60 C 0.9301(5) 0.9113(5) 0.4466(2) 0.0722(19) Uani 1 1 d . . . . .
H60 H 0.9357 0.9704 0.4590 0.087 Uiso 1 1 calc R . . . .
C61 C 0.8575(5) 0.8953(5) 0.41401(19) 0.0637(16) Uani 1 1 d . . . . .
H61 H 0.8126 0.9440 0.4044 0.076 Uiso 1 1 calc R . . . .
C62 C 0.8488(5) 0.8123(5) 0.3955(2) 0.0670(17) Uani 1 1 d . . . . .
H62 H 0.7987 0.8041 0.3731 0.080 Uiso 1 1 calc R . . . .
C63 C 0.9058(6) 0.6496(5) 0.3885(2) 0.103(3) Uani 1 1 d . . . . .
H63A H 0.9552 0.6478 0.3706 0.155 Uiso 1 1 calc GR . . . .
H63B H 0.8378 0.6423 0.3737 0.155 Uiso 1 1 calc GR . . . .
H63C H 0.9196 0.5990 0.4076 0.155 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W Si1 2.5351(11) . ?
W C35 1.988(5) . ?
W C36 1.972(5) . ?
W C37 2.042(5) . ?
W C47 2.396(3) . ?
W C48 2.436(2) . ?
W C49 2.430(3) . ?
W C50 2.386(3) . ?
W C51 2.366(3) . ?
W C50S 2.386(10) . ?
W C47S 2.254(12) . ?
W C48S 2.309(12) . ?
W C49S 2.390(11) . ?
W C51S 2.303(11) . ?
Si1 O1 1.754(3) . ?
Si1 O2 1.759(3) . ?
Si1 C1 1.879(4) . ?
Si2 C7 1.892(4) . ?
Si2 C8 1.860(5) . ?
Si2 C9 1.862(5) . ?
Si2 C10 1.862(5) . ?
Si3 C7 1.908(4) . ?
Si3 C11 1.866(5) . ?
Si3 C12 1.885(5) . ?
Si3 C13 1.852(5) . ?
Si4 C18 1.902(4) . ?
Si4 C19 1.868(5) . ?
Si4 C20 1.855(5) . ?
Si4 C21 1.871(5) . ?
Si5 C18 1.913(4) . ?
Si5 C22 1.859(5) . ?
Si5 C23 1.859(5) . ?
Si5 C24 1.887(5) . ?
O1 C25 1.356(5) . ?
O2 C25 1.366(5) . ?
O3 C35 1.145(5) . ?
O4 C36 1.170(5) . ?
N1 C25 1.257(5) . ?
N1 C26 1.437(5) . ?
N2 C37 1.161(5) . ?
N2 C38 1.408(5) . ?
C1 C2 1.427(5) . ?
C1 C6 1.415(6) . ?
C2 C3 1.390(5) . ?
C2 C7 1.527(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 C5 1.396(6) . ?
C4 C14 1.529(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(5) . ?
C6 C18 1.523(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.531(6) . ?
C14 C16 1.521(7) . ?
C14 C17 1.530(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.398(6) . ?
C26 C31 1.405(6) . ?
C27 C28 1.385(6) . ?
C27 C32 1.511(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(7) . ?
C29 C30 1.378(7) . ?
C29 C33 1.511(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C31 C34 1.509(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 C39 1.391(6) . ?
C38 C43 1.393(6) . ?
C39 C40 1.390(6) . ?
C39 C44 1.501(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(6) . ?
C41 C42 1.397(6) . ?
C41 C45 1.510(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(6) . ?
C43 C46 1.511(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.4157(15) . ?
C47 C51 1.4158(15) . ?
C47 C52 1.5056(16) . ?
C48 C49 1.4159(15) . ?
C48 C53 1.5065(16) . ?
C49 C50 1.4161(15) . ?
C49 C54 1.5052(16) . ?
C50 C51 1.4160(15) . ?
C50 C55 1.5055(16) . ?
C51 C56 1.5054(16) . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C50S C49S 1.417(7) . ?
C50S C51S 1.418(7) . ?
C50S C55S 1.508(7) . ?
C47S C48S 1.418(7) . ?
C47S C51S 1.417(7) . ?
C47S C52S 1.506(7) . ?
C48S C49S 1.418(7) . ?
C48S C53S 1.507(7) . ?
C49S C54S 1.507(7) . ?
C51S C56S 1.508(7) . ?
C52S H52A 0.9800 . ?
C52S H52B 0.9800 . ?
C52S H52C 0.9800 . ?
C53S H53A 0.9800 . ?
C53S H53B 0.9800 . ?
C53S H53C 0.9800 . ?
C54S H54A 0.9800 . ?
C54S H54B 0.9800 . ?
C54S H54C 0.9800 . ?
C55S H55A 0.9800 . ?
C55S H55B 0.9800 . ?
C55S H55C 0.9800 . ?
C56S H56A 0.9800 . ?
C56S H56B 0.9800 . ?
C56S H56C 0.9800 . ?
C57 C58 1.353(8) . ?
C57 C62 1.403(8) . ?
C57 C63 1.460(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.441(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.351(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.352(8) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

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
C35 W Si1 75.25(11) . . ?
C35 W C37 77.86(17) . . ?
C35 W C47 123.48(13) . . ?
C35 W C48 153.12(13) . . ?
C35 W C49 132.23(14) . . ?
C35 W C50 100.83(13) . . ?
C35 W C51 96.23(13) . . ?
C35 W C50S 91.3(3) . . ?
C35 W C47S 138.0(3) . . ?
C35 W C48S 148.0(3) . . ?
C35 W C49S 113.6(3) . . ?
C35 W C51S 102.5(3) . . ?
C36 W Si1 72.94(12) . . ?
C36 W C35 111.58(17) . . ?
C36 W C37 77.41(17) . . ?
C36 W C47 113.78(14) . . ?
C36 W C48 94.80(14) . . ?
C36 W C49 108.65(14) . . ?
C36 W C50 142.54(14) . . ?
C36 W C51 148.24(14) . . ?
C36 W C50S 156.6(3) . . ?
C36 W C47S 103.0(3) . . ?
C36 W C48S 98.1(3) . . ?
C36 W C49S 124.9(3) . . ?
C36 W C51S 136.0(3) . . ?
C37 W Si1 128.42(12) . . ?
C37 W C47 80.90(13) . . ?
C37 W C48 104.07(14) . . ?
C37 W C49 136.34(13) . . ?
C37 W C50 129.19(14) . . ?
C37 W C51 94.54(14) . . ?
C37 W C50S 113.9(3) . . ?
C37 W C47S 87.4(3) . . ?
C37 W C48S 121.7(3) . . ?
C37 W C49S 141.7(3) . . ?
C37 W C51S 83.7(3) . . ?
C47 W Si1 149.99(7) . . ?
C47 W C48 34.1 . . ?
C47 W C49 56.67(7) . . ?
C48 W Si1 119.45(7) . . ?
C49 W Si1 93.32(6) . . ?
C49 W C48 33.8 . . ?
C50 W Si1 98.80(7) . . ?
C50 W C47 57.25(7) . . ?
C50 W C48 56.72(7) . . ?
C50 W C49 34.2 . . ?
C51 W Si1 131.29(8) . . ?
C51 W C47 34.6 . . ?
C51 W C48 56.96(7) . . ?
C51 W C49 57.05(7) . . ?
C51 W C50 34.7 . . ?
C50S W Si1 109.9(3) . . ?
C50S W C49S 34.53(19) . . ?
C47S W Si1 139.7(3) . . ?
C47S W C50S 59.2(3) . . ?
C47S W C48S 36.2(2) . . ?
C47S W C49S 59.1(3) . . ?
C47S W C51S 36.2(2) . . ?
C48S W Si1 103.7(3) . . ?
C48S W C50S 58.5(3) . . ?
C48S W C49S 35.07(19) . . ?
C49S W Si1 89.7(2) . . ?
C51S W Si1 144.8(3) . . ?
C51S W C50S 35.14(19) . . ?
C51S W C48S 59.6(3) . . ?
C51S W C49S 58.5(3) . . ?
O1 Si1 W 116.24(10) . . ?
O1 Si1 O2 75.74(13) . . ?
O1 Si1 C1 105.22(15) . . ?
O2 Si1 W 116.34(10) . . ?
O2 Si1 C1 104.05(15) . . ?
C1 Si1 W 127.19(12) . . ?
C8 Si2 C7 110.47(19) . . ?
C8 Si2 C9 106.7(2) . . ?
C8 Si2 C10 106.0(2) . . ?
C9 Si2 C7 107.1(2) . . ?
C10 Si2 C7 115.7(2) . . ?
C10 Si2 C9 110.6(2) . . ?
C11 Si3 C7 109.6(2) . . ?
C11 Si3 C12 108.3(2) . . ?
C12 Si3 C7 113.0(2) . . ?
C13 Si3 C7 110.7(2) . . ?
C13 Si3 C11 109.0(2) . . ?
C13 Si3 C12 106.1(2) . . ?
C19 Si4 C18 108.6(2) . . ?
C19 Si4 C21 108.1(2) . . ?
C20 Si4 C18 111.5(2) . . ?
C20 Si4 C19 107.4(2) . . ?
C20 Si4 C21 105.7(2) . . ?
C21 Si4 C18 115.2(2) . . ?
C22 Si5 C18 110.2(2) . . ?
C22 Si5 C23 109.5(2) . . ?
C22 Si5 C24 106.6(2) . . ?
C23 Si5 C18 111.3(2) . . ?
C23 Si5 C24 105.9(2) . . ?
C24 Si5 C18 113.2(2) . . ?
C25 O1 Si1 90.0(2) . . ?
C25 O2 Si1 89.5(2) . . ?
C25 N1 C26 118.9(4) . . ?
C37 N2 C38 170.0(5) . . ?
C2 C1 Si1 120.1(3) . . ?
C6 C1 Si1 121.8(3) . . ?
C6 C1 C2 117.9(3) . . ?
C1 C2 C7 122.7(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7 117.0(3) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C14 120.1(4) . . ?
C5 C4 C14 122.8(4) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C18 124.0(4) . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 C18 116.2(4) . . ?
Si2 C7 Si3 114.6(2) . . ?
Si2 C7 H7 105.0 . . ?
Si3 C7 H7 105.0 . . ?
C2 C7 Si2 115.7(3) . . ?
C2 C7 Si3 110.3(3) . . ?
C2 C7 H7 105.0 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C15 109.4(4) . . ?
C4 C14 C17 109.4(4) . . ?
C16 C14 C4 112.8(4) . . ?
C16 C14 C15 108.4(4) . . ?
C16 C14 C17 108.6(4) . . ?
C17 C14 C15 108.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 Si5 113.9(2) . . ?
Si4 C18 H18 105.1 . . ?
Si5 C18 H18 105.1 . . ?
C6 C18 Si4 113.5(3) . . ?
C6 C18 Si5 112.9(3) . . ?
C6 C18 H18 105.1 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 O2 104.8(3) . . ?
N1 C25 O1 124.8(4) . . ?
N1 C25 O2 130.4(4) . . ?
C27 C26 N1 120.5(4) . . ?
C27 C26 C31 120.0(4) . . ?
C31 C26 N1 119.4(4) . . ?
C26 C27 C32 120.7(4) . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 C32 120.1(4) . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(5) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C33 120.8(5) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C33 121.2(5) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C26 C31 C34 120.8(4) . . ?
C30 C31 C26 118.6(4) . . ?
C30 C31 C34 120.5(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 W 174.3(3) . . ?
O4 C36 W 175.6(4) . . ?
N2 C37 W 176.4(4) . . ?
C39 C38 N2 118.7(4) . . ?
C39 C38 C43 123.4(4) . . ?
C43 C38 N2 117.9(4) . . ?
C38 C39 C44 120.9(4) . . ?
C40 C39 C38 116.8(4) . . ?
C40 C39 C44 122.4(4) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.3(4) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C42 118.5(4) . . ?
C40 C41 C45 120.9(4) . . ?
C42 C41 C45 120.6(5) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.8(5) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C46 121.5(4) . . ?
C42 C43 C38 117.2(4) . . ?
C42 C43 C46 121.3(4) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 W 74.51(8) . . ?
C48 C47 C51 108.0 . . ?
C48 C47 C52 126.0 . . ?
C51 C47 W 71.52(8) . . ?
C51 C47 C52 126.0 . . ?
C52 C47 W 119.82(8) . . ?
C47 C48 W 71.43(8) . . ?
C47 C48 C49 108.0 . . ?
C47 C48 C53 126.0 . . ?
C49 C48 W 72.86(8) . . ?
C49 C48 C53 126.0 . . ?
C53 C48 W 121.48(8) . . ?
C48 C49 W 73.31(8) . . ?
C48 C49 C50 108.0 . . ?
C48 C49 C54 126.0 . . ?
C50 C49 W 71.21(8) . . ?
C50 C49 C54 126.0 . . ?
C54 C49 W 121.20(8) . . ?
C49 C50 W 74.61(8) . . ?
C49 C50 C55 126.0 . . ?
C51 C50 W 71.87(9) . . ?
C51 C50 C49 108.0 . . ?
C51 C50 C55 126.0 . . ?
C55 C50 W 119.40(8) . . ?
C47 C51 W 73.89(8) . . ?
C47 C51 C50 108.0 . . ?
C47 C51 C56 126.0 . . ?
C50 C51 W 73.46(9) . . ?
C50 C51 C56 126.0 . . ?
C56 C51 W 118.50(8) . . ?
C47 C52 H52D 109.5 . . ?
C47 C52 H52E 109.5 . . ?
C47 C52 H52F 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C48 C53 H53D 109.5 . . ?
C48 C53 H53E 109.5 . . ?
C48 C53 H53F 109.5 . . ?
H53D C53 H53E 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C49 C54 H54D 109.5 . . ?
C49 C54 H54E 109.5 . . ?
C49 C54 H54F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C50 C55 H55D 109.5 . . ?
C50 C55 H55E 109.5 . . ?
C50 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C51 C56 H56D 109.5 . . ?
C51 C56 H56E 109.5 . . ?
C51 C56 H56F 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C49S C50S W 72.9(4) . . ?
C49S C50S C51S 108.0 . . ?
C49S C50S C55S 126.0 . . ?
C51S C50S W 69.2(4) . . ?
C51S C50S C55S 126.0 . . ?
C55S C50S W 123.5(4) . . ?
C48S C47S W 74.0(4) . . ?
C48S C47S C52S 126.0 . . ?
C51S C47S W 73.8(4) . . ?
C51S C47S C48S 108.0 . . ?
C51S C47S C52S 126.0 . . ?
C52S C47S W 118.1(4) . . ?
C47S C48S W 69.8(4) . . ?
C47S C48S C49S 108.0 . . ?
C47S C48S C53S 126.0 . . ?
C49S C48S W 75.6(4) . . ?
C49S C48S C53S 126.0 . . ?
C53S C48S W 120.4(4) . . ?
C50S C49S W 72.6(4) . . ?
C50S C49S C48S 108.0 . . ?
C50S C49S C54S 126.0 . . ?
C48S C49S W 69.3(4) . . ?
C48S C49S C54S 126.0 . . ?
C54S C49S W 123.7(4) . . ?
C50S C51S W 75.6(4) . . ?
C50S C51S C56S 126.0 . . ?
C47S C51S W 70.0(4) . . ?
C47S C51S C50S 108.0 . . ?
C47S C51S C56S 126.0 . . ?
C56S C51S W 120.1(4) . . ?
C47S C52S H52A 109.5 . . ?
C47S C52S H52B 109.5 . . ?
C47S C52S H52C 109.5 . . ?
H52A C52S H52B 109.5 . . ?
H52A C52S H52C 109.5 . . ?
H52B C52S H52C 109.5 . . ?
C48S C53S H53A 109.5 . . ?
C48S C53S H53B 109.5 . . ?
C48S C53S H53C 109.5 . . ?
H53A C53S H53B 109.5 . . ?
H53A C53S H53C 109.5 . . ?
H53B C53S H53C 109.5 . . ?
C49S C54S H54A 109.5 . . ?
C49S C54S H54B 109.5 . . ?
C49S C54S H54C 109.5 . . ?
H54A C54S H54B 109.5 . . ?
H54A C54S H54C 109.5 . . ?
H54B C54S H54C 109.5 . . ?
C50S C55S H55A 109.5 . . ?
C50S C55S H55B 109.5 . . ?
C50S C55S H55C 109.5 . . ?
H55A C55S H55B 109.5 . . ?
H55A C55S H55C 109.5 . . ?
H55B C55S H55C 109.5 . . ?
C51S C56S H56A 109.5 . . ?
C51S C56S H56B 109.5 . . ?
C51S C56S H56C 109.5 . . ?
H56A C56S H56B 109.5 . . ?
H56A C56S H56C 109.5 . . ?
H56B C56S H56C 109.5 . . ?
C58 C57 C62 118.2(6) . . ?
C58 C57 C63 120.8(7) . . ?
C62 C57 C63 120.9(7) . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(6) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(7) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.7(7) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 H61 119.0 . . ?
C62 C61 C60 121.9(6) . . ?
C62 C61 H61 119.0 . . ?
C57 C62 H62 119.6 . . ?
C61 C62 C57 120.7(7) . . ?
C61 C62 H62 119.6 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
W Si1 O1 C25 -113.0(2) . . . . ?
W Si1 O2 C25 112.87(19) . . . . ?
W Si1 C1 C2 87.7(3) . . . . ?
W Si1 C1 C6 -98.5(3) . . . . ?
W C47 C48 C49 -64.14(9) . . . . ?
W C47 C48 C53 115.90(9) . . . . ?
W C47 C51 C50 66.07(9) . . . . ?
W C47 C51 C56 -113.83(9) . . . . ?
W C48 C49 C50 -63.19(9) . . . . ?
W C48 C49 C54 116.79(9) . . . . ?
W C49 C50 C51 -64.62(9) . . . . ?
W C49 C50 C55 115.42(9) . . . . ?
W C50 C51 C47 -66.36(9) . . . . ?
W C50 C51 C56 113.54(9) . . . . ?
W C50S C49S C48S 60.6(4) . . . . ?
W C50S C49S C54S -119.3(4) . . . . ?
W C50S C51S C47S -63.0(4) . . . . ?
W C50S C51S C56S 117.0(4) . . . . ?
W C47S C48S C49S -66.5(4) . . . . ?
W C47S C48S C53S 113.5(4) . . . . ?
W C47S C51S C50S 66.7(4) . . . . ?
W C47S C51S C56S -113.3(4) . . . . ?
W C48S C49S C50S -62.7(4) . . . . ?
W C48S C49S C54S 117.3(4) . . . . ?
Si1 O1 C25 O2 0.4(3) . . . . ?
Si1 O1 C25 N1 -179.6(4) . . . . ?
Si1 O2 C25 O1 -0.4(3) . . . . ?
Si1 O2 C25 N1 179.6(4) . . . . ?
Si1 C1 C2 C3 171.5(3) . . . . ?
Si1 C1 C2 C7 -1.8(5) . . . . ?
Si1 C1 C6 C5 -168.9(3) . . . . ?
Si1 C1 C6 C18 7.2(5) . . . . ?
O1 Si1 O2 C25 0.3(2) . . . . ?
O1 Si1 C1 C2 -130.9(3) . . . . ?
O1 Si1 C1 C6 42.9(3) . . . . ?
O2 Si1 O1 C25 -0.3(2) . . . . ?
O2 Si1 C1 C2 -52.1(3) . . . . ?
O2 Si1 C1 C6 121.7(3) . . . . ?
N1 C26 C27 C28 175.3(4) . . . . ?
N1 C26 C27 C32 -3.2(6) . . . . ?
N1 C26 C31 C30 -176.8(4) . . . . ?
N1 C26 C31 C34 0.3(6) . . . . ?
N2 C38 C39 C40 177.2(4) . . . . ?
N2 C38 C39 C44 -2.1(6) . . . . ?
N2 C38 C43 C42 -177.7(4) . . . . ?
N2 C38 C43 C46 0.4(6) . . . . ?
C1 Si1 O1 C25 100.6(2) . . . . ?
C1 Si1 O2 C25 -102.1(2) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C7 Si2 -121.0(3) . . . . ?
C1 C2 C7 Si3 107.0(4) . . . . ?
C1 C6 C18 Si4 125.7(4) . . . . ?
C1 C6 C18 Si5 -102.8(4) . . . . ?
C2 C1 C6 C5 5.0(6) . . . . ?
C2 C1 C6 C18 -178.9(4) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C2 C3 C4 C14 -176.2(4) . . . . ?
C3 C2 C7 Si2 65.6(4) . . . . ?
C3 C2 C7 Si3 -66.5(4) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C3 C4 C14 C15 56.6(5) . . . . ?
C3 C4 C14 C16 177.2(4) . . . . ?
C3 C4 C14 C17 -61.8(5) . . . . ?
C4 C5 C6 C1 -4.1(6) . . . . ?
C4 C5 C6 C18 179.4(4) . . . . ?
C5 C4 C14 C15 -121.5(5) . . . . ?
C5 C4 C14 C16 -0.9(6) . . . . ?
C5 C4 C14 C17 120.1(5) . . . . ?
C5 C6 C18 Si4 -58.1(4) . . . . ?
C5 C6 C18 Si5 73.5(4) . . . . ?
C6 C1 C2 C3 -2.6(5) . . . . ?
C6 C1 C2 C7 -175.8(3) . . . . ?
C7 C2 C3 C4 172.7(4) . . . . ?
C8 Si2 C7 Si3 -167.3(2) . . . . ?
C8 Si2 C7 C2 62.6(3) . . . . ?
C9 Si2 C7 Si3 -51.5(3) . . . . ?
C9 Si2 C7 C2 178.4(3) . . . . ?
C10 Si2 C7 Si3 72.3(3) . . . . ?
C10 Si2 C7 C2 -57.7(4) . . . . ?
C14 C4 C5 C6 178.8(4) . . . . ?
C25 N1 C26 C27 72.2(5) . . . . ?
C25 N1 C26 C31 -112.5(4) . . . . ?
C26 N1 C25 O1 -178.7(4) . . . . ?
C26 N1 C25 O2 1.2(6) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C27 C26 C31 C30 -1.5(6) . . . . ?
C27 C26 C31 C34 175.7(4) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C27 C28 C29 C33 -178.8(5) . . . . ?
C28 C29 C30 C31 -2.1(7) . . . . ?
C29 C30 C31 C26 2.6(6) . . . . ?
C29 C30 C31 C34 -174.6(4) . . . . ?
C31 C26 C27 C28 0.0(6) . . . . ?
C31 C26 C27 C32 -178.5(4) . . . . ?
C32 C27 C28 C29 178.9(4) . . . . ?
C33 C29 C30 C31 177.3(4) . . . . ?
C37 N2 C38 C39 -159(2) . . . . ?
C37 N2 C38 C43 21(3) . . . . ?
C38 C39 C40 C41 0.7(7) . . . . ?
C39 C38 C43 C42 1.7(7) . . . . ?
C39 C38 C43 C46 179.8(4) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C39 C40 C41 C45 -178.2(4) . . . . ?
C40 C41 C42 C43 -1.9(7) . . . . ?
C41 C42 C43 C38 0.4(7) . . . . ?
C41 C42 C43 C46 -177.7(4) . . . . ?
C43 C38 C39 C40 -2.2(6) . . . . ?
C43 C38 C39 C44 178.4(4) . . . . ?
C44 C39 C40 C41 180.0(4) . . . . ?
C45 C41 C42 C43 177.6(5) . . . . ?
C47 C48 C49 W 63.21(9) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 C49 C54 180.0 . . . . ?
C48 C47 C51 W -66.14(9) . . . . ?
C48 C47 C51 C50 -0.1 . . . . ?
C48 C47 C51 C56 -180.0 . . . . ?
C48 C49 C50 W 64.57(9) . . . . ?
C48 C49 C50 C51 -0.1 . . . . ?
C48 C49 C50 C55 180.0 . . . . ?
C49 C50 C51 W 66.44(9) . . . . ?
C49 C50 C51 C47 0.1 . . . . ?
C49 C50 C51 C56 180.0 . . . . ?
C51 C47 C48 W 64.16(9) . . . . ?
C51 C47 C48 C49 0.0 . . . . ?
C51 C47 C48 C53 -179.9 . . . . ?
C52 C47 C48 W -115.88(9) . . . . ?
C52 C47 C48 C49 180.0 . . . . ?
C52 C47 C48 C53 0.0 . . . . ?
C52 C47 C51 W 113.91(9) . . . . ?
C52 C47 C51 C50 180.0 . . . . ?
C52 C47 C51 C56 0.1 . . . . ?
C53 C48 C49 W -116.83(8) . . . . ?
C53 C48 C49 C50 180.0 . . . . ?
C53 C48 C49 C54 0.0 . . . . ?
C54 C49 C50 W -115.42(9) . . . . ?
C54 C49 C50 C51 180.0 . . . . ?
C54 C49 C50 C55 0.0 . . . . ?
C55 C50 C51 W -113.61(9) . . . . ?
C55 C50 C51 C47 -180.0 . . . . ?
C55 C50 C51 C56 -0.1 . . . . ?
C47S C48S C49S W 62.7(4) . . . . ?
C47S C48S C49S C50S 0.0 . . . . ?
C47S C48S C49S C54S 180.0 . . . . ?
C48S C47S C51S W -66.7(4) . . . . ?
C48S C47S C51S C50S 0.0 . . . . ?
C48S C47S C51S C56S -180.0 . . . . ?
C49S C50S C51S W 63.0(4) . . . . ?
C49S C50S C51S C47S 0.0 . . . . ?
C49S C50S C51S C56S 180.0 . . . . ?
C51S C50S C49S W -60.6(4) . . . . ?
C51S C50S C49S C48S 0.0 . . . . ?
C51S C50S C49S C54S -180.0 . . . . ?
C51S C47S C48S W 66.5(4) . . . . ?
C51S C47S C48S C49S 0.0 . . . . ?
C51S C47S C48S C53S -180.0 . . . . ?
C52S C47S C48S W -113.5(4) . . . . ?
C52S C47S C48S C49S -180.0 . . . . ?
C52S C47S C48S C53S 0.0 . . . . ?
C52S C47S C51S W 113.3(4) . . . . ?
C52S C47S C51S C50S 180.0 . . . . ?
C52S C47S C51S C56S 0.0 . . . . ?
C53S C48S C49S W -117.3(4) . . . . ?
C53S C48S C49S C50S 180.0 . . . . ?
C53S C48S C49S C54S 0.0 . . . . ?
C55S C50S C49S W 119.3(4) . . . . ?
C55S C50S C49S C48S 179.9 . . . . ?
C55S C50S C49S C54S 0.0 . . . . ?
C55S C50S C51S W -117.0(4) . . . . ?
C55S C50S C51S C47S -179.9 . . . . ?
C55S C50S C51S C56S 0.0 . . . . ?
C57 C58 C59 C60 -0.5(10) . . . . ?
C58 C57 C62 C61 -0.2(9) . . . . ?
C58 C59 C60 C61 1.0(9) . . . . ?
C59 C60 C61 C62 -1.1(10) . . . . ?
C60 C61 C62 C57 0.7(9) . . . . ?
C62 C57 C58 C59 0.1(9) . . . . ?
C63 C57 C58 C59 178.2(6) . . . . ?
C63 C57 C62 C61 -178.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-Mo
_database_code_depnum_ccdc_archive 'CCDC 2421364'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-08-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        KT-167
_chemical_formula_moiety         'C44 H84 Mo N4 O2 Si7'
_chemical_formula_sum            'C44 H84 Mo N4 O2 Si7'
_chemical_formula_weight         993.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1671(3)
_cell_length_b                   42.6785(10)
_cell_length_c                   12.6572(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.635(2)
_cell_angle_gamma                90
_cell_volume                     5768.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20405
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9062
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9166
_reflns_number_total             10458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 2.0.1 (STOE, 2023)'
_computing_data_collection       'X-Area WinXpose 2.0.29.0 (STOE, 2023)'
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.633
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10458
_refine_ls_number_restraints     674
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+32.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid bond restraints
 Si2, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si6, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si3, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si5, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Mo, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Mo, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si3, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si3, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C37, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C31S) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C30S) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(Si3) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
5. Others
 Sof(Si7S)=Sof(H29A)=Sof(C30S)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31S)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(Si7)=Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18)
6.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C32(H32D,H32E,H32F)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C25(H25), C29(H29), C29(H29A)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C30S(H30D,H30E,H30F), C31(H31A,H31B,H31C), C31S(H31D,H31E,H31F),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.29532(4) 0.43283(2) 0.69059(4) 0.02932(14) Uani 1 1 d . U . . .
Si1 Si 0.40862(11) 0.38241(3) 0.61361(11) 0.0225(3) Uani 1 1 d . . . . .
Si2 Si 0.11026(14) 0.33116(5) 0.31495(16) 0.0597(5) Uani 1 1 d . U . . .
Si3 Si 0.21269(16) 0.29583(4) 0.57491(18) 0.0517(4) Uani 1 1 d . U . . .
Si4 Si 0.73620(12) 0.39524(3) 0.57689(13) 0.0327(3) Uani 1 1 d . . . . .
Si5 Si 0.79812(12) 0.34870(3) 0.80465(12) 0.0337(3) Uani 1 1 d . U . . .
Si6 Si 0.14509(17) 0.45118(4) 0.20727(17) 0.0560(5) Uani 1 1 d . U . . .
Si7 Si 0.5680(2) 0.36560(6) 1.0931(2) 0.0414(9) Uani 0.607(6) 1 d . . P A 1
Si7S Si 0.5004(4) 0.34301(11) 1.0581(3) 0.0476(14) Uani 0.393(6) 1 d . . P A 2
O1 O 0.0123(3) 0.43598(10) 0.5026(4) 0.0541(11) Uani 1 1 d . . . . .
O2 O 0.1453(4) 0.39912(11) 0.7989(4) 0.0588(12) Uani 1 1 d . . . . .
N1 N 0.3264(3) 0.41377(9) 0.5417(4) 0.0285(8) Uani 1 1 d . . . . .
N2 N 0.2847(4) 0.41898(10) 0.4206(4) 0.0351(9) Uani 1 1 d . . . . .
N3 N 0.4206(3) 0.39112(9) 0.7459(3) 0.0283(8) Uani 1 1 d . . . . .
N4 N 0.4813(5) 0.37280(12) 0.8469(4) 0.0489(12) Uani 1 1 d . U . . .
C1 C 0.4558(4) 0.34797(9) 0.5581(4) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.3675(4) 0.32468(11) 0.4927(4) 0.0275(9) Uani 1 1 d . . . . .
C3 C 0.4043(5) 0.30001(11) 0.4449(5) 0.0340(11) Uani 1 1 d . . . . .
H3 H 0.345040 0.284227 0.400332 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5252(4) 0.29770(10) 0.4602(4) 0.0284(10) Uani 1 1 d . . . . .
C5 C 0.6118(4) 0.32061(10) 0.5282(4) 0.0248(9) Uani 1 1 d . . . . .
H5 H 0.694974 0.319099 0.540457 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5801(4) 0.34576(9) 0.5790(4) 0.0215(8) Uani 1 1 d . . . . .
C7 C 0.2359(4) 0.32625(12) 0.4767(5) 0.0334(11) Uani 1 1 d . . . . .
H7 H 0.234548 0.346652 0.514969 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0014(6) 0.3612(2) 0.3150(7) 0.070(2) Uani 1 1 d . . . . .
H8A H -0.045792 0.352720 0.356081 0.106 Uiso 1 1 calc R U . . .
H8B H -0.062077 0.366547 0.231859 0.106 Uiso 1 1 calc R U . . .
H8C H 0.044936 0.380010 0.357142 0.106 Uiso 1 1 calc R U . . .
C9 C 0.1845(8) 0.3462(2) 0.2263(8) 0.084(2) Uani 1 1 d . U . . .
H9A H 0.231580 0.365293 0.263917 0.127 Uiso 1 1 calc R U . . .
H9B H 0.119434 0.350844 0.143991 0.127 Uiso 1 1 calc R U . . .
H9C H 0.241474 0.330268 0.224102 0.127 Uiso 1 1 calc R U . . .
C10 C 0.0247(8) 0.2940(2) 0.2468(8) 0.0833(17) Uani 1 1 d . U . . .
H10A H 0.084830 0.277647 0.255507 0.125 Uiso 1 1 calc R U . . .
H10B H -0.033381 0.297429 0.161177 0.125 Uiso 1 1 calc R U . . .
H10C H -0.022401 0.287561 0.287863 0.125 Uiso 1 1 calc R U . . .
C11 C 0.0583(6) 0.30272(18) 0.5674(7) 0.0651(15) Uani 1 1 d . U . . .
H11A H 0.058234 0.323331 0.601514 0.098 Uiso 1 1 calc R U . . .
H11B H 0.042933 0.286456 0.613433 0.098 Uiso 1 1 calc R U . . .
H11C H -0.007791 0.302008 0.483271 0.098 Uiso 1 1 calc R U . . .
C12 C 0.2201(8) 0.25448(17) 0.5314(7) 0.0727(16) Uani 1 1 d . U . . .
H12A H 0.161275 0.251589 0.445664 0.109 Uiso 1 1 calc R U . . .
H12B H 0.197721 0.240349 0.579092 0.109 Uiso 1 1 calc R U . . .
H12C H 0.305262 0.249762 0.546496 0.109 Uiso 1 1 calc R U . . .
C13 C 0.3417(9) 0.2995(2) 0.7320(8) 0.0858(16) Uani 1 1 d . U . . .
H13A H 0.422224 0.296446 0.733501 0.129 Uiso 1 1 calc R U . . .
H13B H 0.331426 0.283652 0.782538 0.129 Uiso 1 1 calc R U . . .
H13C H 0.339425 0.320449 0.762852 0.129 Uiso 1 1 calc R U . . .
C14 C 0.5642(5) 0.26961(12) 0.4097(5) 0.0415(11) Uani 1 1 d . U . . .
C15 C 0.4569(7) 0.25882(17) 0.2900(6) 0.0633(17) Uani 1 1 d . U . . .
H15A H 0.386151 0.252284 0.301473 0.095 Uiso 1 1 calc R U . . .
H15B H 0.484728 0.241118 0.259413 0.095 Uiso 1 1 calc R U . . .
H15C H 0.430888 0.276103 0.232023 0.095 Uiso 1 1 calc R U . . .
C16 C 0.6777(7) 0.27626(18) 0.3951(7) 0.0682(17) Uani 1 1 d . U . . .
H16A H 0.696663 0.257921 0.360075 0.102 Uiso 1 1 calc R U . . .
H16B H 0.749382 0.280859 0.473947 0.102 Uiso 1 1 calc R U . . .
H16C H 0.661025 0.294338 0.341793 0.102 Uiso 1 1 calc R U . . .
C17 C 0.5938(8) 0.24228(16) 0.4992(7) 0.074(2) Uani 1 1 d . . . . .
H17A H 0.662124 0.248366 0.578121 0.111 Uiso 1 1 calc R U . . .
H17B H 0.618942 0.223849 0.469768 0.111 Uiso 1 1 calc R U . . .
H17C H 0.519141 0.237265 0.506557 0.111 Uiso 1 1 calc R U . . .
C18 C 0.6784(4) 0.36868(10) 0.6599(4) 0.0261(9) Uani 1 1 d . . . . .
H18 H 0.632286 0.383132 0.687093 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5963(5) 0.41478(13) 0.4529(5) 0.0435(13) Uani 1 1 d . . . . .
H19A H 0.536612 0.398827 0.401652 0.065 Uiso 1 1 calc R U . . .
H19B H 0.622658 0.427528 0.404550 0.065 Uiso 1 1 calc R U . . .
H19C H 0.556389 0.428238 0.487399 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8235(6) 0.37360(14) 0.5120(6) 0.0520(15) Uani 1 1 d . . . . .
H20A H 0.894635 0.362545 0.576389 0.078 Uiso 1 1 calc R U . . .
H20B H 0.854135 0.388495 0.473100 0.078 Uiso 1 1 calc R U . . .
H20C H 0.767511 0.358427 0.452331 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8403(5) 0.42568(12) 0.6841(6) 0.0483(14) Uani 1 1 d . . . . .
H21A H 0.796229 0.436222 0.721654 0.073 Uiso 1 1 calc R U . . .
H21B H 0.863081 0.441077 0.640483 0.073 Uiso 1 1 calc R U . . .
H21C H 0.916358 0.415703 0.746548 0.073 Uiso 1 1 calc R U . . .
C22 C 0.9439(5) 0.33694(14) 0.8021(6) 0.0519(15) Uani 1 1 d . . . . .
H22A H 0.922906 0.323024 0.733441 0.078 Uiso 1 1 calc R U . . .
H22B H 0.999416 0.325956 0.876953 0.078 Uiso 1 1 calc R U . . .
H22C H 0.986339 0.355655 0.794535 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8382(6) 0.37676(15) 0.9310(5) 0.0534(13) Uani 1 1 d . U . . .
H23A H 0.870565 0.396213 0.915071 0.080 Uiso 1 1 calc R U . . .
H23B H 0.902176 0.367465 1.006302 0.080 Uiso 1 1 calc R U . . .
H23C H 0.763058 0.381348 0.937979 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7256(5) 0.31336(14) 0.8309(5) 0.0445(13) Uani 1 1 d . . . . .
H24A H 0.647763 0.319256 0.830860 0.067 Uiso 1 1 calc R U . . .
H24B H 0.783606 0.304096 0.908853 0.067 Uiso 1 1 calc R U . . .
H24C H 0.707204 0.298052 0.766812 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2095(5) 0.44229(13) 0.3713(5) 0.0423(13) Uani 1 1 d . . . . .
H25 H 0.186579 0.455114 0.418949 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1496(8) 0.49509(19) 0.1936(8) 0.077(2) Uani 1 1 d . U . . .
H26A H 0.095704 0.504824 0.222184 0.116 Uiso 1 1 calc R U . . .
H26B H 0.119578 0.500755 0.109117 0.116 Uiso 1 1 calc R U . . .
H26C H 0.235723 0.502531 0.242296 0.116 Uiso 1 1 calc R U . . .
C27 C -0.0216(7) 0.44063(17) 0.1320(6) 0.072(2) Uani 1 1 d . . . . .
H27A H -0.030018 0.417795 0.132129 0.108 Uiso 1 1 calc R U . . .
H27B H -0.061713 0.448258 0.048825 0.108 Uiso 1 1 calc R U . . .
H27C H -0.062047 0.450205 0.174937 0.108 Uiso 1 1 calc R U . . .
C28 C 0.2275(10) 0.4299(2) 0.1410(9) 0.095(2) Uani 1 1 d . U . . .
H28A H 0.316875 0.435006 0.184715 0.143 Uiso 1 1 calc R U . . .
H28B H 0.193346 0.435881 0.056288 0.143 Uiso 1 1 calc R U . . .
H28C H 0.216398 0.407285 0.146348 0.143 Uiso 1 1 calc R U . . .
C29 C 0.4633(6) 0.37897(15) 0.9372(5) 0.0519(13) Uani 1 1 d . U . . .
H29 H 0.391998 0.391097 0.922890 0.062 Uiso 0.607(6) 1 calc R U P A 1
H29A H 0.434650 0.398878 0.947295 0.062 Uiso 0.393(6) 1 calc R U P A 2
C30 C 0.6412(13) 0.3272(3) 1.0803(12) 0.061(3) Uani 0.607(6) 1 d . U P A 1
H30A H 0.574733 0.312297 1.031390 0.091 Uiso 0.607(6) 1 calc R U P A 1
H30B H 0.692844 0.318389 1.160860 0.091 Uiso 0.607(6) 1 calc R U P A 1
H30C H 0.693454 0.331122 1.042218 0.091 Uiso 0.607(6) 1 calc R U P A 1
C30S C 0.6757(16) 0.3364(4) 1.1100(17) 0.049(4) Uani 0.393(6) 1 d . U P A 2
H30D H 0.691488 0.314021 1.107390 0.074 Uiso 0.393(6) 1 calc R U P A 2
H30E H 0.725541 0.344163 1.192584 0.074 Uiso 0.393(6) 1 calc R U P A 2
H30F H 0.699167 0.347824 1.056585 0.074 Uiso 0.393(6) 1 calc R U P A 2
C31 C 0.6787(11) 0.3968(3) 1.1884(9) 0.064(3) Uani 0.607(6) 1 d . . P A 1
H31A H 0.724001 0.405108 1.148045 0.095 Uiso 0.607(6) 1 calc R U P A 1
H31B H 0.738651 0.387912 1.266468 0.095 Uiso 0.607(6) 1 calc R U P A 1
H31C H 0.631713 0.413727 1.200813 0.095 Uiso 0.607(6) 1 calc R U P A 1
C31S C 0.443(4) 0.3030(9) 1.011(3) 0.155(13) Uani 0.393(6) 1 d . U P A 2
H31D H 0.486360 0.288684 1.079447 0.232 Uiso 0.393(6) 1 calc R U P A 2
H31E H 0.458043 0.296617 0.945159 0.232 Uiso 0.393(6) 1 calc R U P A 2
H31F H 0.352469 0.302272 0.984209 0.232 Uiso 0.393(6) 1 calc R U P A 2
C32 C 0.4644(9) 0.3565(2) 1.1607(8) 0.093(3) Uani 1 1 d . . . . .
H32A H 0.515617 0.349319 1.243732 0.139 Uiso 0.607(6) 1 calc R U P A 1
H32B H 0.418507 0.375460 1.160213 0.139 Uiso 0.607(6) 1 calc R U P A 1
H32C H 0.404748 0.340094 1.113481 0.139 Uiso 0.607(6) 1 calc R U P A 1
H32D H 0.496693 0.377906 1.183356 0.139 Uiso 0.393(6) 1 calc R U P A 2
H32E H 0.373182 0.356672 1.127314 0.139 Uiso 0.393(6) 1 calc R U P A 2
H32F H 0.502020 0.343021 1.231959 0.139 Uiso 0.393(6) 1 calc R U P A 2
C33 C 0.4229(5) 0.47688(12) 0.6970(5) 0.0405(12) Uani 1 1 d . . . . .
C34 C 0.4819(5) 0.46298(12) 0.8120(5) 0.0393(12) Uani 1 1 d . . . . .
C35 C 0.3970(5) 0.46422(13) 0.8605(5) 0.0437(12) Uani 1 1 d . U . . .
C36 C 0.2870(6) 0.47940(14) 0.7742(5) 0.0480(10) Uani 1 1 d . U . . .
C37 C 0.3010(5) 0.48714(12) 0.6726(5) 0.0411(9) Uani 1 1 d . U . . .
C38 C 0.4798(6) 0.48168(14) 0.6161(6) 0.0487(14) Uani 1 1 d . . . . .
H38A H 0.544637 0.465832 0.633861 0.073 Uiso 1 1 calc R U . . .
H38B H 0.517208 0.502612 0.629593 0.073 Uiso 1 1 calc R U . . .
H38C H 0.414667 0.479719 0.531929 0.073 Uiso 1 1 calc R U . . .
C39 C 0.6121(5) 0.45042(15) 0.8742(5) 0.0482(14) Uani 1 1 d . . . . .
H39A H 0.619098 0.434591 0.933187 0.072 Uiso 1 1 calc R U . . .
H39B H 0.670870 0.467545 0.915425 0.072 Uiso 1 1 calc R U . . .
H39C H 0.631810 0.440882 0.814861 0.072 Uiso 1 1 calc R U . . .
C40 C 0.4288(8) 0.45759(19) 0.9887(7) 0.076(2) Uani 1 1 d . . . . .
H40A H 0.355172 0.448992 0.990785 0.114 Uiso 1 1 calc R U . . .
H40B H 0.454492 0.477069 1.035349 0.114 Uiso 1 1 calc R U . . .
H40C H 0.497482 0.442391 1.023560 0.114 Uiso 1 1 calc R U . . .
C41 C 0.1795(7) 0.48983(19) 0.7950(7) 0.0697(17) Uani 1 1 d . U . . .
H41A H 0.102773 0.491427 0.717507 0.104 Uiso 1 1 calc R U . . .
H41B H 0.199100 0.510308 0.834876 0.104 Uiso 1 1 calc R U . . .
H41C H 0.167260 0.474473 0.845997 0.104 Uiso 1 1 calc R U . . .
C42 C 0.2145(6) 0.50741(15) 0.5675(6) 0.0590(14) Uani 1 1 d . U . . .
H42A H 0.241414 0.507014 0.505908 0.088 Uiso 1 1 calc R U . . .
H42B H 0.217297 0.528984 0.595218 0.088 Uiso 1 1 calc R U . . .
H42C H 0.128776 0.499381 0.533345 0.088 Uiso 1 1 calc R U . . .
C43 C 0.1189(5) 0.43441(11) 0.5699(5) 0.0377(12) Uani 1 1 d . . . . .
C44 C 0.2042(5) 0.41065(12) 0.7597(5) 0.0385(12) 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
Mo Si1 2.9611(12) . ?
Mo N1 2.245(4) . ?
Mo N3 2.227(4) . ?
Mo C33 2.415(5) . ?
Mo C34 2.414(5) . ?
Mo C35 2.323(5) . ?
Mo C36 2.277(6) . ?
Mo C37 2.333(5) . ?
Mo C43 1.950(5) . ?
Mo C44 1.954(5) . ?
Si1 N1 1.658(4) . ?
Si1 N3 1.651(4) . ?
Si1 C1 1.836(4) . ?
Si2 C7 1.891(5) . ?
Si2 C8 1.868(7) . ?
Si2 C9 1.859(9) . ?
Si2 C10 1.865(8) . ?
Si3 C7 1.909(6) . ?
Si3 C11 1.859(7) . ?
Si3 C12 1.864(7) . ?
Si3 C13 1.858(9) . ?
Si4 C18 1.895(5) . ?
Si4 C19 1.870(6) . ?
Si4 C20 1.869(6) . ?
Si4 C21 1.867(6) . ?
Si5 C18 1.910(5) . ?
Si5 C22 1.859(6) . ?
Si5 C23 1.866(6) . ?
Si5 C24 1.856(6) . ?
Si6 C25 1.873(6) . ?
Si6 C26 1.885(8) . ?
Si6 C27 1.836(8) . ?
Si6 C28 1.829(9) . ?
Si7 C29 1.853(7) . ?
Si7 C30 1.909(13) . ?
Si7 C31 1.867(12) . ?
Si7 C32 1.872(9) . ?
Si7S C29 2.058(8) . ?
Si7S C30S 1.928(18) . ?
Si7S C31S 1.83(4) . ?
Si7S C32 1.661(9) . ?
O1 C43 1.163(7) . ?
O2 C44 1.158(7) . ?
N1 N2 1.382(6) . ?
N2 C25 1.292(7) . ?
N3 N4 1.374(6) . ?
N4 C29 1.290(8) . ?
C1 C2 1.406(6) . ?
C1 C6 1.408(6) . ?
C2 C3 1.392(6) . ?
C2 C7 1.516(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(7) . ?
C4 C5 1.392(6) . ?
C4 C14 1.536(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(6) . ?
C6 C18 1.504(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.522(8) . ?
C14 C16 1.507(9) . ?
C14 C17 1.543(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30S H30D 0.9800 . ?
C30S H30E 0.9800 . ?
C30S H30F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31S H31D 0.9800 . ?
C31S H31E 0.9800 . ?
C31S H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C34 1.409(8) . ?
C33 C37 1.431(7) . ?
C33 C38 1.499(8) . ?
C34 C35 1.434(8) . ?
C34 C39 1.490(8) . ?
C35 C36 1.415(8) . ?
C35 C40 1.504(9) . ?
C36 C37 1.416(8) . ?
C36 C41 1.519(9) . ?
C37 C42 1.511(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
N1 Mo Si1 33.71(9) . . ?
N1 Mo C33 86.90(17) . . ?
N1 Mo C34 104.01(16) . . ?
N1 Mo C35 139.17(17) . . ?
N1 Mo C36 140.31(19) . . ?
N1 Mo C37 104.66(17) . . ?
N3 Mo Si1 33.48(10) . . ?
N3 Mo N1 66.97(14) . . ?
N3 Mo C33 106.23(17) . . ?
N3 Mo C34 86.15(16) . . ?
N3 Mo C35 100.93(17) . . ?
N3 Mo C36 136.72(18) . . ?
N3 Mo C37 140.98(17) . . ?
C33 Mo Si1 100.58(13) . . ?
C34 Mo Si1 98.78(12) . . ?
C34 Mo C33 33.92(19) . . ?
C35 Mo Si1 126.74(14) . . ?
C35 Mo C33 58.1(2) . . ?
C35 Mo C34 35.17(18) . . ?
C35 Mo C37 59.3(2) . . ?
C36 Mo Si1 156.77(16) . . ?
C36 Mo C33 58.4(2) . . ?
C36 Mo C34 58.4(2) . . ?
C36 Mo C35 35.8(2) . . ?
C36 Mo C37 35.7(2) . . ?
C37 Mo Si1 130.51(14) . . ?
C37 Mo C33 35.04(18) . . ?
C37 Mo C34 57.99(19) . . ?
C43 Mo Si1 106.17(16) . . ?
C43 Mo N1 85.39(19) . . ?
C43 Mo N3 127.18(18) . . ?
C43 Mo C33 116.6(2) . . ?
C43 Mo C34 145.7(2) . . ?
C43 Mo C35 127.1(2) . . ?
C43 Mo C36 93.2(2) . . ?
C43 Mo C37 87.8(2) . . ?
C43 Mo C44 73.7(2) . . ?
C44 Mo Si1 104.40(15) . . ?
C44 Mo N1 124.06(19) . . ?
C44 Mo N3 85.53(18) . . ?
C44 Mo C33 148.8(2) . . ?
C44 Mo C34 122.4(2) . . ?
C44 Mo C35 91.7(2) . . ?
C44 Mo C36 93.1(2) . . ?
C44 Mo C37 125.1(2) . . ?
N1 Si1 Mo 48.74(14) . . ?
N1 Si1 C1 130.8(2) . . ?
N3 Si1 Mo 48.08(13) . . ?
N3 Si1 N1 96.4(2) . . ?
N3 Si1 C1 132.55(19) . . ?
C1 Si1 Mo 171.15(14) . . ?
C8 Si2 C7 106.6(3) . . ?
C9 Si2 C7 108.5(3) . . ?
C9 Si2 C8 109.1(4) . . ?
C9 Si2 C10 109.8(4) . . ?
C10 Si2 C7 112.9(3) . . ?
C10 Si2 C8 109.7(4) . . ?
C11 Si3 C7 108.7(3) . . ?
C11 Si3 C12 109.0(4) . . ?
C12 Si3 C7 114.1(3) . . ?
C13 Si3 C7 109.0(3) . . ?
C13 Si3 C11 110.9(4) . . ?
C13 Si3 C12 105.1(4) . . ?
C19 Si4 C18 107.6(2) . . ?
C20 Si4 C18 112.8(2) . . ?
C20 Si4 C19 109.4(3) . . ?
C21 Si4 C18 108.4(3) . . ?
C21 Si4 C19 109.1(3) . . ?
C21 Si4 C20 109.4(3) . . ?
C22 Si5 C18 113.5(3) . . ?
C22 Si5 C23 109.2(3) . . ?
C23 Si5 C18 107.6(2) . . ?
C24 Si5 C18 109.0(2) . . ?
C24 Si5 C22 108.9(3) . . ?
C24 Si5 C23 108.7(3) . . ?
C25 Si6 C26 106.8(3) . . ?
C27 Si6 C25 107.3(3) . . ?
C27 Si6 C26 105.6(4) . . ?
C28 Si6 C25 112.2(4) . . ?
C28 Si6 C26 114.0(4) . . ?
C28 Si6 C27 110.6(4) . . ?
C29 Si7 C30 106.5(5) . . ?
C29 Si7 C31 112.5(4) . . ?
C29 Si7 C32 106.3(4) . . ?
C31 Si7 C30 116.5(6) . . ?
C31 Si7 C32 106.7(5) . . ?
C32 Si7 C30 107.8(5) . . ?
C30S Si7S C29 100.1(6) . . ?
C31S Si7S C29 122.7(12) . . ?
C31S Si7S C30S 99.5(14) . . ?
C32 Si7S C29 106.0(4) . . ?
C32 Si7S C30S 116.5(7) . . ?
C32 Si7S C31S 111.9(13) . . ?
Si1 N1 Mo 97.55(18) . . ?
N2 N1 Mo 138.8(3) . . ?
N2 N1 Si1 122.9(3) . . ?
C25 N2 N1 117.3(5) . . ?
Si1 N3 Mo 98.44(18) . . ?
N4 N3 Mo 136.8(3) . . ?
N4 N3 Si1 124.2(3) . . ?
C29 N4 N3 117.7(5) . . ?
C2 C1 Si1 120.0(3) . . ?
C2 C1 C6 120.8(4) . . ?
C6 C1 Si1 119.1(3) . . ?
C1 C2 C7 120.5(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C7 121.0(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 C14 120.9(4) . . ?
C5 C4 C14 120.8(4) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C18 121.1(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C18 120.5(4) . . ?
Si2 C7 Si3 119.0(2) . . ?
Si2 C7 H7 103.6 . . ?
Si3 C7 H7 103.6 . . ?
C2 C7 Si2 113.8(3) . . ?
C2 C7 Si3 111.1(3) . . ?
C2 C7 H7 103.6 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C17 107.2(5) . . ?
C15 C14 C4 111.2(5) . . ?
C15 C14 C17 106.8(5) . . ?
C16 C14 C4 112.8(5) . . ?
C16 C14 C15 109.5(5) . . ?
C16 C14 C17 109.1(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 Si5 119.0(2) . . ?
Si4 C18 H18 103.9 . . ?
Si5 C18 H18 103.9 . . ?
C6 C18 Si4 113.4(3) . . ?
C6 C18 Si5 110.8(3) . . ?
C6 C18 H18 103.9 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si6 C25 H25 119.5 . . ?
N2 C25 Si6 121.0(5) . . ?
N2 C25 H25 119.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si7 C29 H29 118.0 . . ?
Si7S C29 H29A 122.1 . . ?
N4 C29 Si7 124.0(5) . . ?
N4 C29 Si7S 115.9(5) . . ?
N4 C29 H29 118.0 . . ?
N4 C29 H29A 122.1 . . ?
Si7 C30 H30A 109.5 . . ?
Si7 C30 H30B 109.5 . . ?
Si7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si7S C30S H30D 109.5 . . ?
Si7S C30S H30E 109.5 . . ?
Si7S C30S H30F 109.5 . . ?
H30D C30S H30E 109.5 . . ?
H30D C30S H30F 109.5 . . ?
H30E C30S H30F 109.5 . . ?
Si7 C31 H31A 109.5 . . ?
Si7 C31 H31B 109.5 . . ?
Si7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7S C31S H31D 109.5 . . ?
Si7S C31S H31E 109.5 . . ?
Si7S C31S H31F 109.5 . . ?
H31D C31S H31E 109.5 . . ?
H31D C31S H31F 109.5 . . ?
H31E C31S H31F 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
Si7S C32 H32D 109.5 . . ?
Si7S C32 H32E 109.5 . . ?
Si7S C32 H32F 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C34 C33 Mo 73.0(3) . . ?
C34 C33 C37 108.3(5) . . ?
C34 C33 C38 126.1(5) . . ?
C37 C33 Mo 69.4(3) . . ?
C37 C33 C38 125.5(5) . . ?
C38 C33 Mo 125.7(4) . . ?
C33 C34 Mo 73.1(3) . . ?
C33 C34 C35 108.2(5) . . ?
C33 C34 C39 125.7(5) . . ?
C35 C34 Mo 69.0(3) . . ?
C35 C34 C39 126.1(5) . . ?
C39 C34 Mo 125.6(4) . . ?
C34 C35 Mo 75.9(3) . . ?
C34 C35 C40 126.1(6) . . ?
C36 C35 Mo 70.3(3) . . ?
C36 C35 C34 107.2(5) . . ?
C36 C35 C40 125.3(6) . . ?
C40 C35 Mo 129.6(4) . . ?
C35 C36 Mo 73.9(3) . . ?
C35 C36 C37 109.1(5) . . ?
C35 C36 C41 125.1(6) . . ?
C37 C36 Mo 74.3(3) . . ?
C37 C36 C41 125.3(6) . . ?
C41 C36 Mo 124.8(5) . . ?
C33 C37 Mo 75.6(3) . . ?
C33 C37 C42 125.3(5) . . ?
C36 C37 Mo 70.0(3) . . ?
C36 C37 C33 107.2(5) . . ?
C36 C37 C42 126.7(5) . . ?
C42 C37 Mo 127.9(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 Mo 176.3(5) . . ?
O2 C44 Mo 175.7(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
Mo Si1 N1 N2 -171.9(4) . . . . ?
Mo Si1 N3 N4 172.9(5) . . . . ?
Mo N1 N2 C25 4.5(7) . . . . ?
Mo N3 N4 C29 3.0(9) . . . . ?
Mo C33 C34 C35 -60.3(3) . . . . ?
Mo C33 C34 C39 122.0(5) . . . . ?
Mo C33 C37 C36 63.2(4) . . . . ?
Mo C33 C37 C42 -126.5(6) . . . . ?
Mo C34 C35 C36 -63.8(4) . . . . ?
Mo C34 C35 C40 129.1(6) . . . . ?
Mo C35 C36 C37 -66.6(4) . . . . ?
Mo C35 C36 C41 121.5(6) . . . . ?
Mo C36 C37 C33 -67.0(4) . . . . ?
Mo C36 C37 C42 122.9(6) . . . . ?
Si1 N1 N2 C25 172.2(4) . . . . ?
Si1 N3 N4 C29 -166.8(5) . . . . ?
Si1 C1 C2 C3 175.6(4) . . . . ?
Si1 C1 C2 C7 -5.4(6) . . . . ?
Si1 C1 C6 C5 -175.2(3) . . . . ?
Si1 C1 C6 C18 8.4(5) . . . . ?
N1 Si1 N3 Mo 6.6(2) . . . . ?
N1 Si1 N3 N4 179.6(4) . . . . ?
N1 Si1 C1 C2 -75.1(4) . . . . ?
N1 Si1 C1 C6 103.2(4) . . . . ?
N1 N2 C25 Si6 -179.1(3) . . . . ?
N3 Si1 N1 Mo -6.6(2) . . . . ?
N3 Si1 N1 N2 -178.4(4) . . . . ?
N3 Si1 C1 C2 98.0(4) . . . . ?
N3 Si1 C1 C6 -83.8(4) . . . . ?
N3 N4 C29 Si7 -161.3(4) . . . . ?
N3 N4 C29 Si7S 158.6(4) . . . . ?
C1 Si1 N1 Mo 168.28(19) . . . . ?
C1 Si1 N1 N2 -3.6(5) . . . . ?
C1 Si1 N3 Mo -168.1(2) . . . . ?
C1 Si1 N3 N4 4.9(6) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C7 Si2 116.2(4) . . . . ?
C1 C2 C7 Si3 -106.3(4) . . . . ?
C1 C6 C18 Si4 -112.5(4) . . . . ?
C1 C6 C18 Si5 110.7(4) . . . . ?
C2 C1 C6 C5 3.0(6) . . . . ?
C2 C1 C6 C18 -173.3(4) . . . . ?
C2 C3 C4 C5 1.6(8) . . . . ?
C2 C3 C4 C14 178.0(5) . . . . ?
C3 C2 C7 Si2 -64.8(6) . . . . ?
C3 C2 C7 Si3 72.7(5) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C3 C4 C14 C15 36.0(7) . . . . ?
C3 C4 C14 C16 159.5(5) . . . . ?
C3 C4 C14 C17 -80.4(6) . . . . ?
C4 C5 C6 C1 -1.2(6) . . . . ?
C4 C5 C6 C18 175.2(4) . . . . ?
C5 C4 C14 C15 -147.7(5) . . . . ?
C5 C4 C14 C16 -24.2(7) . . . . ?
C5 C4 C14 C17 95.9(6) . . . . ?
C5 C6 C18 Si4 71.2(5) . . . . ?
C5 C6 C18 Si5 -65.6(5) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
C6 C1 C2 C7 176.4(4) . . . . ?
C7 C2 C3 C4 -178.8(5) . . . . ?
C8 Si2 C7 Si3 89.5(4) . . . . ?
C8 Si2 C7 C2 -136.6(4) . . . . ?
C9 Si2 C7 Si3 -153.1(4) . . . . ?
C9 Si2 C7 C2 -19.1(5) . . . . ?
C10 Si2 C7 Si3 -31.1(4) . . . . ?
C10 Si2 C7 C2 102.8(5) . . . . ?
C14 C4 C5 C6 -177.5(4) . . . . ?
C19 Si4 C18 Si5 -172.6(3) . . . . ?
C19 Si4 C18 C6 54.5(4) . . . . ?
C20 Si4 C18 Si5 66.7(4) . . . . ?
C20 Si4 C18 C6 -66.3(4) . . . . ?
C21 Si4 C18 Si5 -54.7(3) . . . . ?
C21 Si4 C18 C6 172.3(3) . . . . ?
C26 Si6 C25 N2 -138.7(5) . . . . ?
C27 Si6 C25 N2 108.4(5) . . . . ?
C28 Si6 C25 N2 -13.2(6) . . . . ?
C30 Si7 C29 N4 -29.3(8) . . . . ?
C31 Si7 C29 N4 99.5(7) . . . . ?
C32 Si7 C29 N4 -144.0(6) . . . . ?
C33 C34 C35 Mo 63.0(4) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C33 C34 C35 C40 -168.0(5) . . . . ?
C34 C33 C37 Mo -63.0(4) . . . . ?
C34 C33 C37 C36 0.2(6) . . . . ?
C34 C33 C37 C42 170.4(5) . . . . ?
C34 C35 C36 Mo 67.5(4) . . . . ?
C34 C35 C36 C37 0.9(6) . . . . ?
C34 C35 C36 C41 -171.0(6) . . . . ?
C35 C36 C37 Mo 66.3(4) . . . . ?
C35 C36 C37 C33 -0.7(6) . . . . ?
C35 C36 C37 C42 -170.8(5) . . . . ?
C37 C33 C34 Mo 60.7(4) . . . . ?
C37 C33 C34 C35 0.4(6) . . . . ?
C37 C33 C34 C39 -177.2(5) . . . . ?
C38 C33 C34 Mo -122.1(5) . . . . ?
C38 C33 C34 C35 177.5(5) . . . . ?
C38 C33 C34 C39 -0.1(8) . . . . ?
C38 C33 C37 Mo 119.8(5) . . . . ?
C38 C33 C37 C36 -177.0(5) . . . . ?
C38 C33 C37 C42 -6.7(9) . . . . ?
C39 C34 C35 Mo -119.4(5) . . . . ?
C39 C34 C35 C36 176.8(5) . . . . ?
C39 C34 C35 C40 9.7(9) . . . . ?
C40 C35 C36 Mo -125.2(6) . . . . ?
C40 C35 C36 C37 168.2(5) . . . . ?
C40 C35 C36 C41 -3.7(10) . . . . ?
C41 C36 C37 Mo -121.8(6) . . . . ?
C41 C36 C37 C33 171.2(6) . . . . ?
C41 C36 C37 C42 1.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-Mo
_database_code_depnum_ccdc_archive 'CCDC 2421365'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        KT-125
_chemical_formula_moiety         'C45 H75 Mo N O2 Si5'
_chemical_formula_sum            'C45 H75 Mo N O2 Si5'
_chemical_formula_weight         898.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2535(4)
_cell_length_b                   22.9327(8)
_cell_length_c                   16.6254(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.153(2)
_cell_angle_gamma                90
_cell_volume                     5002.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13666
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1453
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      123
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9032
_reflns_number_total             12051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         12051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C27(H27), C29(H29)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.32300(2) 0.33085(2) 0.39282(2) 0.02723(7) Uani 1 1 d . . . . .
Si1 Si 0.46589(6) 0.29942(4) 0.33019(4) 0.02778(17) Uani 1 1 d . . . . .
Si2 Si 0.74543(7) 0.37988(4) 0.40548(5) 0.0351(2) Uani 1 1 d . . . . .
Si3 Si 0.73539(6) 0.39367(4) 0.21251(5) 0.03029(18) Uani 1 1 d . . . . .
Si4 Si 0.54099(8) 0.12261(4) 0.43775(5) 0.0396(2) Uani 1 1 d . . . . .
Si5 Si 0.44316(7) 0.11692(4) 0.24601(6) 0.0397(2) Uani 1 1 d . . . . .
O1 O 0.4055(2) 0.42413(12) 0.52235(13) 0.0453(6) Uani 1 1 d . . . . .
O2 O 0.4258(2) 0.25855(13) 0.54034(14) 0.0511(7) Uani 1 1 d . . . . .
N N 0.42607(19) 0.36192(12) 0.29387(14) 0.0314(5) Uani 1 1 d . . . . .
C1 C 0.5847(2) 0.26101(13) 0.31130(15) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.6727(2) 0.29255(13) 0.29651(15) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.7591(2) 0.26105(14) 0.28357(16) 0.0296(6) Uani 1 1 d . . . . .
H3 H 0.817729 0.282031 0.273145 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7637(2) 0.20062(14) 0.28517(15) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.6774(2) 0.17054(14) 0.30146(16) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.679073 0.129137 0.303122 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5884(2) 0.19931(13) 0.31542(15) 0.0272(6) Uani 1 1 d . . . . .
C7 C 0.6804(2) 0.35787(13) 0.30034(16) 0.0283(6) Uani 1 1 d . . . . .
H7 H 0.608728 0.372382 0.296576 0.034 Uiso 1 1 calc R . . . .
C8 C 0.6627(3) 0.3575(2) 0.48251(18) 0.0482(9) Uani 1 1 d . . . . .
H8A H 0.597055 0.377729 0.471575 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.696288 0.367669 0.537025 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.651335 0.315245 0.479234 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.7642(3) 0.46055(19) 0.4137(2) 0.0562(10) Uani 1 1 d . . . . .
H9A H 0.810241 0.473131 0.375801 0.084 Uiso 1 1 calc GR . . . .
H9B H 0.793936 0.470610 0.469289 0.084 Uiso 1 1 calc GR . . . .
H9C H 0.698330 0.480202 0.400183 0.084 Uiso 1 1 calc GR . . . .
C10 C 0.8720(3) 0.34358(19) 0.4311(2) 0.0469(9) Uani 1 1 d . . . . .
H10A H 0.862016 0.301972 0.440810 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.909221 0.361420 0.480115 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.911298 0.348311 0.385820 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.6818(3) 0.46853(16) 0.1981(2) 0.0410(8) Uani 1 1 d . . . . .
H11A H 0.607596 0.466247 0.183992 0.062 Uiso 1 1 calc GR . . . .
H11B H 0.710893 0.488001 0.154190 0.062 Uiso 1 1 calc GR . . . .
H11C H 0.698800 0.490781 0.248530 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.8780(2) 0.39961(16) 0.2285(2) 0.0390(7) Uani 1 1 d . . . . .
H12A H 0.900393 0.420157 0.279636 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.900147 0.421307 0.183363 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.907936 0.360465 0.230984 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.6998(3) 0.35150(16) 0.11668(17) 0.0389(7) Uani 1 1 d . . . . .
H13A H 0.725101 0.311441 0.124421 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.730209 0.369928 0.072646 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.625468 0.350973 0.102642 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.8598(2) 0.16621(15) 0.27400(17) 0.0335(6) Uani 1 1 d . . . . .
C15 C 0.9460(2) 0.20598(16) 0.2548(2) 0.0393(7) Uani 1 1 d . . . . .
H15A H 1.005869 0.182332 0.248342 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.963549 0.233704 0.299495 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.923690 0.227383 0.204433 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.8362(3) 0.12264(16) 0.20374(19) 0.0410(8) Uani 1 1 d . . . . .
H16A H 0.780209 0.097087 0.214056 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.896951 0.099075 0.199484 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.816542 0.143931 0.152830 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.8963(3) 0.13298(17) 0.35330(19) 0.0407(8) Uani 1 1 d . . . . .
H17A H 0.912863 0.160890 0.397855 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.957118 0.110135 0.346781 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.842195 0.106770 0.365720 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.5018(2) 0.16134(13) 0.33682(17) 0.0301(6) Uani 1 1 d . . . . .
H18 H 0.447363 0.189370 0.347293 0.036 Uiso 1 1 calc R . . . .
C19 C 0.4248(3) 0.11106(18) 0.4880(2) 0.0523(10) Uani 1 1 d . . . . .
H19A H 0.394953 0.148911 0.498578 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.443786 0.090346 0.539521 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.374930 0.087896 0.452352 0.079 Uiso 1 1 calc GR . . . .
C20 C 0.6343(3) 0.1684(2) 0.5036(2) 0.0536(10) Uani 1 1 d . . . . .
H20A H 0.694317 0.175052 0.476505 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.654961 0.148388 0.555412 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.602913 0.205890 0.513644 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.6001(4) 0.04901(19) 0.4268(3) 0.0635(12) Uani 1 1 d . . . . .
H21A H 0.551514 0.023938 0.392917 0.095 Uiso 1 1 calc GR . . . .
H21B H 0.617733 0.031264 0.480610 0.095 Uiso 1 1 calc GR . . . .
H21C H 0.661902 0.053479 0.401272 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.3292(3) 0.0767(2) 0.2713(3) 0.0624(12) Uani 1 1 d . . . . .
H22A H 0.351141 0.046074 0.311032 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.292646 0.059135 0.221894 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.283949 0.103945 0.294382 0.094 Uiso 1 1 calc GR . . . .
C23 C 0.4033(3) 0.1687(2) 0.1608(2) 0.0532(10) Uani 1 1 d . . . . .
H23A H 0.357829 0.198327 0.178424 0.080 Uiso 1 1 calc GR . . . .
H23B H 0.367459 0.147317 0.114266 0.080 Uiso 1 1 calc GR . . . .
H23C H 0.463712 0.187724 0.144894 0.080 Uiso 1 1 calc GR . . . .
C24 C 0.5311(3) 0.06303(19) 0.2073(3) 0.0544(10) Uani 1 1 d . . . . .
H24A H 0.586345 0.083890 0.186281 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.493030 0.039808 0.163648 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.559752 0.037221 0.251694 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.4189(2) 0.40524(14) 0.23384(17) 0.0309(6) Uani 1 1 d . . . . .
C26 C 0.4141(2) 0.46499(15) 0.25346(18) 0.0327(6) Uani 1 1 d . . . . .
C27 C 0.4003(2) 0.50620(16) 0.19110(19) 0.0357(7) Uani 1 1 d . . . . .
H27 H 0.397334 0.546314 0.204847 0.043 Uiso 1 1 calc R . . . .
C28 C 0.3909(2) 0.49060(16) 0.10944(18) 0.0370(7) Uani 1 1 d . . . . .
C29 C 0.3996(2) 0.43200(16) 0.09160(18) 0.0369(7) Uani 1 1 d . . . . .
H29 H 0.395664 0.420664 0.036280 0.044 Uiso 1 1 calc R . . . .
C30 C 0.4140(2) 0.38899(15) 0.15118(18) 0.0345(7) Uani 1 1 d . . . . .
C31 C 0.4250(3) 0.48505(16) 0.34072(19) 0.0408(7) Uani 1 1 d . . . . .
H31A H 0.362625 0.475725 0.363469 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.436357 0.527277 0.343106 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.483047 0.465173 0.372250 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.3720(3) 0.53589(18) 0.0430(2) 0.0473(9) Uani 1 1 d . . . . .
H32A H 0.305779 0.528628 0.010153 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.425889 0.533619 0.008411 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.372048 0.574799 0.067393 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.4223(3) 0.32596(16) 0.12746(19) 0.0401(7) Uani 1 1 d . . . . .
H33A H 0.487382 0.310041 0.153731 0.060 Uiso 1 1 calc GR . . . .
H33B H 0.419018 0.323052 0.068329 0.060 Uiso 1 1 calc GR . . . .
H33C H 0.366049 0.303777 0.144873 0.060 Uiso 1 1 calc GR . . . .
C34 C 0.1584(2) 0.37074(15) 0.38679(18) 0.0328(6) Uani 1 1 d . . . . .
C35 C 0.1656(2) 0.31782(14) 0.43326(17) 0.0317(6) Uani 1 1 d . . . . .
C36 C 0.1820(2) 0.27081(14) 0.37959(17) 0.0311(6) Uani 1 1 d . . . . .
C37 C 0.1836(2) 0.29476(15) 0.30016(17) 0.0319(6) Uani 1 1 d . . . . .
C38 C 0.1695(2) 0.35600(15) 0.30532(17) 0.0320(6) Uani 1 1 d . . . . .
C39 C 0.1332(3) 0.42986(17) 0.4167(2) 0.0450(8) Uani 1 1 d . . . . .
H39A H 0.160230 0.433421 0.474463 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.059101 0.434998 0.409250 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.163964 0.459843 0.385843 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.1449(3) 0.31146(17) 0.51951(18) 0.0395(8) Uani 1 1 d . . . . .
H40A H 0.190235 0.281718 0.547247 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.073810 0.299699 0.519605 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.157124 0.348808 0.547851 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.1840(3) 0.20738(16) 0.4018(2) 0.0397(7) Uani 1 1 d . . . . .
H41A H 0.222204 0.185633 0.365312 0.060 Uiso 1 1 calc GR . . . .
H41B H 0.114057 0.192476 0.396599 0.060 Uiso 1 1 calc GR . . . .
H41C H 0.216962 0.202580 0.458005 0.060 Uiso 1 1 calc GR . . . .
C42 C 0.1838(3) 0.26091(17) 0.22255(19) 0.0418(8) Uani 1 1 d . . . . .
H42A H 0.231203 0.279112 0.189927 0.063 Uiso 1 1 calc GR . . . .
H42B H 0.114987 0.260909 0.191778 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.205187 0.220681 0.235444 0.063 Uiso 1 1 calc GR . . . .
C43 C 0.1633(3) 0.39799(17) 0.23507(19) 0.0425(8) Uani 1 1 d . . . . .
H43A H 0.179226 0.437441 0.255698 0.064 Uiso 1 1 calc GR . . . .
H43B H 0.094231 0.397336 0.204778 0.064 Uiso 1 1 calc GR . . . .
H43C H 0.212281 0.386492 0.199051 0.064 Uiso 1 1 calc GR . . . .
C44 C 0.3787(2) 0.39063(15) 0.47132(17) 0.0335(7) Uani 1 1 d . . . . .
C45 C 0.3896(2) 0.28525(15) 0.48422(17) 0.0349(7) 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
Mo Si1 2.3977(8) . ?
Mo N 2.391(2) . ?
Mo C34 2.355(3) . ?
Mo C35 2.301(3) . ?
Mo C36 2.306(3) . ?
Mo C37 2.380(3) . ?
Mo C38 2.397(3) . ?
Mo C44 1.963(3) . ?
Mo C45 1.950(3) . ?
Si1 N 1.615(3) . ?
Si1 C1 1.870(3) . ?
Si2 C7 1.904(3) . ?
Si2 C8 1.872(3) . ?
Si2 C9 1.869(4) . ?
Si2 C10 1.867(4) . ?
Si3 C7 1.908(3) . ?
Si3 C11 1.860(4) . ?
Si3 C12 1.876(3) . ?
Si3 C13 1.866(3) . ?
Si4 C18 1.905(3) . ?
Si4 C19 1.872(3) . ?
Si4 C20 1.856(4) . ?
Si4 C21 1.880(4) . ?
Si5 C18 1.894(3) . ?
Si5 C22 1.868(4) . ?
Si5 C23 1.867(4) . ?
Si5 C24 1.874(4) . ?
O1 C44 1.162(4) . ?
O2 C45 1.161(4) . ?
N C25 1.402(4) . ?
C1 C2 1.423(4) . ?
C1 C6 1.417(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.502(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.395(4) . ?
C4 C14 1.532(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(4) . ?
C6 C18 1.522(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.530(4) . ?
C14 C16 1.535(5) . ?
C14 C17 1.540(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.412(5) . ?
C25 C30 1.416(4) . ?
C26 C27 1.396(4) . ?
C26 C31 1.509(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(4) . ?
C28 C29 1.384(5) . ?
C28 C32 1.511(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 C33 1.507(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.435(4) . ?
C34 C38 1.424(4) . ?
C34 C39 1.498(5) . ?
C35 C36 1.436(4) . ?
C35 C40 1.505(4) . ?
C36 C37 1.433(4) . ?
C36 C41 1.500(5) . ?
C37 C38 1.421(5) . ?
C37 C42 1.506(4) . ?
C38 C43 1.507(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
N Mo Si1 39.41(7) . . ?
N Mo C38 91.67(9) . . ?
C34 Mo Si1 151.93(7) . . ?
C34 Mo N 118.11(10) . . ?
C34 Mo C37 58.54(11) . . ?
C34 Mo C38 34.86(10) . . ?
C35 Mo Si1 153.22(9) . . ?
C35 Mo N 150.47(10) . . ?
C35 Mo C34 35.87(11) . . ?
C35 Mo C36 36.32(11) . . ?
C35 Mo C37 59.41(10) . . ?
C35 Mo C38 58.80(10) . . ?
C36 Mo Si1 117.27(8) . . ?
C36 Mo N 130.28(9) . . ?
C36 Mo C34 59.65(12) . . ?
C36 Mo C37 35.58(10) . . ?
C36 Mo C38 58.64(11) . . ?
C37 Mo Si1 101.69(7) . . ?
C37 Mo N 97.18(9) . . ?
C37 Mo C38 34.61(11) . . ?
C38 Mo Si1 117.60(7) . . ?
C44 Mo Si1 104.65(9) . . ?
C44 Mo N 92.96(10) . . ?
C44 Mo C34 90.90(12) . . ?
C44 Mo C35 99.64(11) . . ?
C44 Mo C36 134.70(11) . . ?
C44 Mo C37 149.02(12) . . ?
C44 Mo C38 116.23(13) . . ?
C45 Mo Si1 83.05(9) . . ?
C45 Mo N 117.15(11) . . ?
C45 Mo C34 123.77(11) . . ?
C45 Mo C35 91.81(12) . . ?
C45 Mo C36 91.45(13) . . ?
C45 Mo C37 122.83(13) . . ?
C45 Mo C38 148.58(12) . . ?
C45 Mo C44 76.73(14) . . ?
N Si1 Mo 70.07(8) . . ?
N Si1 C1 126.42(12) . . ?
C1 Si1 Mo 161.92(9) . . ?
C8 Si2 C7 108.80(14) . . ?
C9 Si2 C7 111.57(16) . . ?
C9 Si2 C8 107.88(18) . . ?
C10 Si2 C7 111.49(15) . . ?
C10 Si2 C8 108.43(17) . . ?
C10 Si2 C9 108.6(2) . . ?
C11 Si3 C7 108.39(14) . . ?
C11 Si3 C12 108.04(16) . . ?
C11 Si3 C13 108.83(16) . . ?
C12 Si3 C7 114.15(14) . . ?
C13 Si3 C7 110.66(14) . . ?
C13 Si3 C12 106.64(15) . . ?
C19 Si4 C18 108.71(16) . . ?
C19 Si4 C21 107.25(18) . . ?
C20 Si4 C18 109.35(16) . . ?
C20 Si4 C19 109.75(18) . . ?
C20 Si4 C21 108.2(2) . . ?
C21 Si4 C18 113.51(16) . . ?
C22 Si5 C18 109.83(16) . . ?
C22 Si5 C24 108.3(2) . . ?
C23 Si5 C18 107.61(16) . . ?
C23 Si5 C22 109.5(2) . . ?
C23 Si5 C24 106.36(19) . . ?
C24 Si5 C18 115.06(17) . . ?
Si1 N Mo 70.52(9) . . ?
C25 N Mo 135.49(19) . . ?
C25 N Si1 151.8(2) . . ?
C2 C1 Si1 121.4(2) . . ?
C6 C1 Si1 119.1(2) . . ?
C6 C1 C2 119.5(3) . . ?
C1 C2 C7 123.5(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C7 118.1(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C14 123.1(3) . . ?
C5 C4 C14 119.2(3) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C18 124.1(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C18 116.7(3) . . ?
Si2 C7 Si3 114.60(15) . . ?
Si2 C7 H7 105.8 . . ?
Si3 C7 H7 105.8 . . ?
C2 C7 Si2 108.81(19) . . ?
C2 C7 Si3 115.31(18) . . ?
C2 C7 H7 105.8 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C16 110.2(3) . . ?
C4 C14 C17 108.5(2) . . ?
C15 C14 C4 112.1(3) . . ?
C15 C14 C16 107.9(2) . . ?
C15 C14 C17 108.7(3) . . ?
C16 C14 C17 109.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18 105.1 . . ?
Si5 C18 Si4 118.76(16) . . ?
Si5 C18 H18 105.1 . . ?
C6 C18 Si4 110.6(2) . . ?
C6 C18 Si5 111.05(18) . . ?
C6 C18 H18 105.1 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N C25 C26 121.6(3) . . ?
N C25 C30 119.6(3) . . ?
C26 C25 C30 118.8(3) . . ?
C25 C26 C31 121.1(3) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 C31 119.5(3) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.3(3) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C32 121.2(3) . . ?
C29 C28 C27 117.4(3) . . ?
C29 C28 C32 121.4(3) . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.9(3) . . ?
C30 C29 H29 118.6 . . ?
C25 C30 C33 120.8(3) . . ?
C29 C30 C25 119.1(3) . . ?
C29 C30 C33 120.1(3) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 Mo 70.00(17) . . ?
C35 C34 C39 126.0(3) . . ?
C38 C34 Mo 74.20(17) . . ?
C38 C34 C35 107.7(3) . . ?
C38 C34 C39 126.0(3) . . ?
C39 C34 Mo 125.9(2) . . ?
C34 C35 Mo 74.13(16) . . ?
C34 C35 C36 107.8(2) . . ?
C34 C35 C40 126.0(3) . . ?
C36 C35 Mo 72.05(16) . . ?
C36 C35 C40 125.7(3) . . ?
C40 C35 Mo 125.9(2) . . ?
C35 C36 Mo 71.63(17) . . ?
C35 C36 C41 125.0(3) . . ?
C37 C36 Mo 75.01(17) . . ?
C37 C36 C35 108.0(3) . . ?
C37 C36 C41 126.6(3) . . ?
C41 C36 Mo 124.8(2) . . ?
C36 C37 Mo 69.41(17) . . ?
C36 C37 C42 126.4(3) . . ?
C38 C37 Mo 73.38(18) . . ?
C38 C37 C36 107.7(3) . . ?
C38 C37 C42 125.3(3) . . ?
C42 C37 Mo 129.7(2) . . ?
C34 C38 Mo 70.94(17) . . ?
C34 C38 C43 125.7(3) . . ?
C37 C38 Mo 72.01(17) . . ?
C37 C38 C34 108.9(3) . . ?
C37 C38 C43 125.3(3) . . ?
C43 C38 Mo 124.9(2) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 Mo 173.8(3) . . ?
O2 C45 Mo 177.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#END---------------------------------------------------------------------------
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Mo
_database_code_depnum_ccdc_archive 'CCDC 2421359'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2015-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        SH-49.02
_chemical_formula_moiety         'C36 H64 Mo O2 Si5'
_chemical_formula_sum            'C36 H64 Mo O2 Si5'
_chemical_formula_weight         765.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5351(7)
_cell_length_b                   12.8114(7)
_cell_length_c                   15.6333(9)
_cell_angle_alpha                75.707(3)
_cell_angle_beta                 73.035(3)
_cell_angle_gamma                83.321(3)
_cell_volume                     2138.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.8338.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50959
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7361
_reflns_number_total             10127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         10127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0296P)²+6.6656P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.85803(3) 0.98576(3) 0.75287(2) 0.01562(9) Uani 1 1 d . . . . .
Si1 Si 0.72230(9) 1.12470(8) 0.74781(7) 0.0156(2) Uani 1 1 d . . . . .
Si2 Si 0.33306(9) 1.08339(8) 0.83006(7) 0.0186(2) Uani 1 1 d . . . . .
Si3 Si 0.44618(10) 1.15963(8) 0.60371(7) 0.0187(2) Uani 1 1 d . . . . .
Si4 Si 0.75489(10) 1.36720(8) 0.89925(7) 0.0200(2) Uani 1 1 d . . . . .
Si5 Si 0.87698(9) 1.43548(8) 0.67521(7) 0.0192(2) Uani 1 1 d . . . . .
O1 O 1.0655(3) 1.1379(2) 0.6309(2) 0.0364(7) Uani 1 1 d . . . . .
O2 O 0.8947(3) 1.0416(2) 0.9261(2) 0.0352(7) Uani 1 1 d . . . . .
C1 C 0.6174(3) 1.2460(3) 0.7498(2) 0.0144(7) Uani 1 1 d . . . . .
C2 C 0.5017(3) 1.2428(3) 0.7373(2) 0.0149(7) Uani 1 1 d . . . . .
C3 C 0.4251(3) 1.3350(3) 0.7376(2) 0.0166(7) Uani 1 1 d . . . . .
H3 H 0.3474 1.3332 0.7288 0.020 Uiso 1 1 calc R . . . .
C4 C 0.4579(3) 1.4295(3) 0.7504(2) 0.0174(7) Uani 1 1 d . . . . .
C5 C 0.5726(3) 1.4314(3) 0.7625(2) 0.0183(8) Uani 1 1 d . . . . .
H5 H 0.5966 1.4960 0.7706 0.022 Uiso 1 1 calc R . . . .
C6 C 0.6533(3) 1.3414(3) 0.7632(2) 0.0138(7) Uani 1 1 d . . . . .
C7 C 0.4583(3) 1.1419(3) 0.7248(2) 0.0153(7) Uani 1 1 d . . . . .
H7 H 0.5281 1.0883 0.7278 0.018 Uiso 1 1 calc R . . . .
C8 C 0.3962(4) 1.0704(4) 0.9293(3) 0.0283(9) Uani 1 1 d . . . . .
H8A H 0.4711 1.0247 0.9211 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.3369 1.0377 0.9860 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.4138 1.1420 0.9328 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.2956(4) 0.9470(3) 0.8269(3) 0.0331(10) Uani 1 1 d . . . . .
H9A H 0.2503 0.9540 0.7815 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.2460 0.9120 0.8876 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.3707 0.9034 0.8101 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.1886(4) 1.1667(3) 0.8430(3) 0.0296(9) Uani 1 1 d . . . . .
H10A H 0.2011 1.2365 0.8532 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.1263 1.1294 0.8955 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.1621 1.1782 0.7871 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.6037(4) 1.1793(3) 0.5276(3) 0.0270(9) Uani 1 1 d . . . . .
H11A H 0.6343 1.2443 0.5342 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.6034 1.1873 0.4637 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.6562 1.1166 0.5450 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.3839(4) 1.0379(3) 0.5931(3) 0.0263(9) Uani 1 1 d . . . . .
H12A H 0.4304 0.9736 0.6162 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.3897 1.0425 0.5285 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.2987 1.0333 0.6290 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.3479(4) 1.2782(3) 0.5663(3) 0.0294(10) Uani 1 1 d . . . . .
H13A H 0.2668 1.2731 0.6096 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.3419 1.2789 0.5049 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.3835 1.3447 0.5648 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.3681(3) 1.5270(3) 0.7515(3) 0.0211(8) Uani 1 1 d . . . . .
C15 C 0.2521(4) 1.4952(3) 0.8279(3) 0.0291(9) Uani 1 1 d . . . . .
H15A H 0.2122 1.4412 0.8132 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.1973 1.5591 0.8336 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.2726 1.4651 0.8861 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.3377(4) 1.5608(3) 0.6588(3) 0.0286(9) Uani 1 1 d . . . . .
H16A H 0.4128 1.5754 0.6091 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.2840 1.6260 0.6576 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.2971 1.5025 0.6504 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.4183(4) 1.6249(3) 0.7669(4) 0.0404(12) Uani 1 1 d . . . . .
H17A H 0.4393 1.6053 0.8254 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.3567 1.6845 0.7682 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.4910 1.6474 0.7168 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.7755(3) 1.3477(3) 0.7789(2) 0.0160(7) Uani 1 1 d . . . . .
H18 H 0.8136 1.2734 0.7800 0.019 Uiso 1 1 calc R . . . .
C19 C 0.8991(4) 1.3316(5) 0.9333(3) 0.0429(12) Uani 1 1 d . . . . .
H19A H 0.9597 1.3840 0.8955 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.9293 1.2593 0.9242 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.8841 1.3327 0.9981 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.6373(5) 1.2735(4) 0.9786(3) 0.0421(12) Uani 1 1 d . . . . .
H20A H 0.5591 1.2957 0.9652 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.6301 1.2757 1.0422 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.6609 1.2000 0.9702 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.7021(6) 1.5069(4) 0.9127(3) 0.0488(14) Uani 1 1 d . . . . .
H21A H 0.7568 1.5585 0.8658 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.7020 1.5137 0.9738 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.6198 1.5218 0.9055 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.8757(5) 1.3835(4) 0.5741(3) 0.0409(12) Uani 1 1 d . . . . .
H22A H 0.9030 1.3072 0.5833 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.9303 1.4248 0.5187 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.7932 1.3912 0.5673 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.8265(4) 1.5808(3) 0.6550(3) 0.0420(12) Uani 1 1 d . . . . .
H23A H 0.7455 1.5888 0.6452 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.8837 1.6212 0.6006 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.8238 1.6088 0.7085 0.063 Uiso 1 1 calc GR . . . .
C24 C 1.0337(4) 1.4207(4) 0.6871(3) 0.0446(13) Uani 1 1 d . . . . .
H24A H 1.0374 1.4565 0.7348 0.067 Uiso 1 1 calc GR . . . .
H24B H 1.0897 1.4538 0.6286 0.067 Uiso 1 1 calc GR . . . .
H24C H 1.0570 1.3440 0.7042 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.9649(3) 0.8195(3) 0.7554(3) 0.0214(8) Uani 1 1 d . . . . .
C26 C 0.8544(4) 0.8024(3) 0.8263(3) 0.0202(8) Uani 1 1 d . . . . .
C27 C 0.7575(3) 0.8246(3) 0.7841(3) 0.0229(8) Uani 1 1 d . . . . .
C28 C 0.8090(4) 0.8554(3) 0.6874(3) 0.0248(9) Uani 1 1 d . . . . .
C29 C 0.9363(4) 0.8510(3) 0.6701(3) 0.0248(9) Uani 1 1 d . . . . .
C30 C 1.0906(4) 0.7921(4) 0.7665(4) 0.0393(12) Uani 1 1 d . . . . .
H30A H 1.1483 0.8380 0.7165 0.059 Uiso 1 1 calc GR . . . .
H30B H 1.1125 0.7162 0.7649 0.059 Uiso 1 1 calc GR . . . .
H30C H 1.0931 0.8041 0.8254 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.8454(5) 0.7586(4) 0.9261(3) 0.0382(11) Uani 1 1 d . . . . .
H31A H 0.8992 0.7971 0.9447 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.8696 0.6817 0.9364 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.7615 0.7685 0.9624 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.6258(4) 0.8096(4) 0.8325(4) 0.0414(12) Uani 1 1 d . . . . .
H32A H 0.6065 0.8310 0.8913 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.6083 0.7336 0.8435 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.5764 0.8544 0.7945 0.062 Uiso 1 1 calc GR . . . .
C33 C 0.7396(5) 0.8755(4) 0.6167(4) 0.0439(13) Uani 1 1 d . . . . .
H33A H 0.6611 0.9122 0.6391 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.7262 0.8065 0.6053 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.7861 0.9208 0.5595 0.066 Uiso 1 1 calc GR . . . .
C34 C 1.0279(5) 0.8630(4) 0.5773(3) 0.0456(13) Uani 1 1 d . . . . .
H34A H 0.9892 0.9013 0.5295 0.068 Uiso 1 1 calc GR . . . .
H34B H 1.0587 0.7915 0.5664 0.068 Uiso 1 1 calc GR . . . .
H34C H 1.0954 0.9041 0.5757 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.9863(4) 1.0845(3) 0.6762(3) 0.0232(8) Uani 1 1 d . . . . .
C36 C 0.8813(4) 1.0243(3) 0.8605(3) 0.0225(8) 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
Mo Si1 2.2316(10) . ?
Mo C25 2.331(4) . ?
Mo C26 2.345(4) . ?
Mo C27 2.361(4) . ?
Mo C28 2.358(4) . ?
Mo C29 2.351(4) . ?
Mo C35 1.970(4) . ?
Mo C36 1.962(4) . ?
Si1 C1 1.856(3) . ?
Si2 C7 1.900(4) . ?
Si2 C8 1.862(4) . ?
Si2 C9 1.863(4) . ?
Si2 C10 1.859(4) . ?
Si3 C7 1.895(4) . ?
Si3 C11 1.865(4) . ?
Si3 C12 1.853(4) . ?
Si3 C13 1.865(4) . ?
Si4 C18 1.901(4) . ?
Si4 C19 1.865(5) . ?
Si4 C20 1.866(5) . ?
Si4 C21 1.864(5) . ?
Si5 C18 1.888(4) . ?
Si5 C22 1.864(4) . ?
Si5 C23 1.862(4) . ?
Si5 C24 1.855(4) . ?
O1 C35 1.153(5) . ?
O2 C36 1.157(5) . ?
C1 C2 1.410(5) . ?
C1 C6 1.417(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.515(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 C5 1.393(5) . ?
C4 C14 1.527(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(5) . ?
C6 C18 1.513(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.528(6) . ?
C14 C16 1.537(5) . ?
C14 C17 1.539(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.421(5) . ?
C25 C29 1.419(6) . ?
C25 C30 1.502(5) . ?
C26 C27 1.425(5) . ?
C26 C31 1.498(6) . ?
C27 C28 1.424(6) . ?
C27 C32 1.497(6) . ?
C28 C29 1.410(6) . ?
C28 C33 1.503(6) . ?
C29 C34 1.509(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
Si1 Mo C25 167.00(10) . . ?
Si1 Mo C26 135.93(10) . . ?
Si1 Mo C27 108.86(10) . . ?
Si1 Mo C28 109.50(10) . . ?
Si1 Mo C29 137.14(11) . . ?
C25 Mo C26 35.39(13) . . ?
C25 Mo C27 58.64(13) . . ?
C25 Mo C28 58.55(13) . . ?
C25 Mo C29 35.27(14) . . ?
C26 Mo C27 35.26(13) . . ?
C26 Mo C28 58.65(13) . . ?
C26 Mo C29 58.62(13) . . ?
C28 Mo C27 35.13(14) . . ?
C29 Mo C27 58.27(14) . . ?
C29 Mo C28 34.85(14) . . ?
C35 Mo Si1 89.12(11) . . ?
C35 Mo C25 100.98(15) . . ?
C35 Mo C26 134.81(15) . . ?
C35 Mo C27 150.79(15) . . ?
C35 Mo C28 117.76(15) . . ?
C35 Mo C29 92.82(15) . . ?
C36 Mo Si1 86.78(11) . . ?
C36 Mo C25 101.62(15) . . ?
C36 Mo C26 91.01(14) . . ?
C36 Mo C27 115.16(15) . . ?
C36 Mo C28 148.84(15) . . ?
C36 Mo C29 136.07(15) . . ?
C36 Mo C35 87.91(16) . . ?
C1 Si1 Mo 174.34(12) . . ?
C8 Si2 C7 105.25(17) . . ?
C8 Si2 C9 108.7(2) . . ?
C9 Si2 C7 111.47(18) . . ?
C10 Si2 C7 113.66(18) . . ?
C10 Si2 C8 111.5(2) . . ?
C10 Si2 C9 106.3(2) . . ?
C11 Si3 C7 105.77(17) . . ?
C11 Si3 C13 108.3(2) . . ?
C12 Si3 C7 109.80(17) . . ?
C12 Si3 C11 111.07(19) . . ?
C12 Si3 C13 107.5(2) . . ?
C13 Si3 C7 114.46(17) . . ?
C19 Si4 C18 110.65(18) . . ?
C19 Si4 C20 108.7(2) . . ?
C20 Si4 C18 107.03(18) . . ?
C21 Si4 C18 113.52(19) . . ?
C21 Si4 C19 108.8(2) . . ?
C21 Si4 C20 108.0(3) . . ?
C22 Si5 C18 106.50(18) . . ?
C23 Si5 C18 114.10(18) . . ?
C23 Si5 C22 108.4(2) . . ?
C24 Si5 C18 109.16(19) . . ?
C24 Si5 C22 109.0(2) . . ?
C24 Si5 C23 109.6(2) . . ?
C2 C1 Si1 119.5(3) . . ?
C2 C1 C6 120.1(3) . . ?
C6 C1 Si1 120.3(3) . . ?
C1 C2 C7 122.0(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C7 119.3(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C14 119.4(3) . . ?
C5 C4 C14 122.5(3) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C18 121.9(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C18 119.6(3) . . ?
Si2 C7 H7 103.7 . . ?
Si3 C7 Si2 122.54(19) . . ?
Si3 C7 H7 103.7 . . ?
C2 C7 Si2 110.0(2) . . ?
C2 C7 Si3 111.0(2) . . ?
C2 C7 H7 103.7 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C15 108.8(3) . . ?
C4 C14 C16 109.1(3) . . ?
C4 C14 C17 112.8(3) . . ?
C15 C14 C16 109.3(3) . . ?
C15 C14 C17 109.0(3) . . ?
C16 C14 C17 107.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18 104.4 . . ?
Si5 C18 Si4 121.36(19) . . ?
Si5 C18 H18 104.4 . . ?
C6 C18 Si4 110.2(2) . . ?
C6 C18 Si5 110.3(2) . . ?
C6 C18 H18 104.4 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Mo 72.8(2) . . ?
C26 C25 C30 126.3(4) . . ?
C29 C25 Mo 73.2(2) . . ?
C29 C25 C26 108.1(3) . . ?
C29 C25 C30 124.9(4) . . ?
C30 C25 Mo 127.2(3) . . ?
C25 C26 Mo 71.8(2) . . ?
C25 C26 C27 107.7(3) . . ?
C25 C26 C31 124.9(4) . . ?
C27 C26 Mo 73.0(2) . . ?
C27 C26 C31 127.2(4) . . ?
C31 C26 Mo 125.2(3) . . ?
C26 C27 Mo 71.7(2) . . ?
C26 C27 C32 125.8(4) . . ?
C28 C27 Mo 72.3(2) . . ?
C28 C27 C26 107.8(3) . . ?
C28 C27 C32 126.2(4) . . ?
C32 C27 Mo 125.2(3) . . ?
C27 C28 Mo 72.6(2) . . ?
C27 C28 C33 125.3(4) . . ?
C29 C28 Mo 72.3(2) . . ?
C29 C28 C27 108.1(3) . . ?
C29 C28 C33 126.3(4) . . ?
C33 C28 Mo 126.5(3) . . ?
C25 C29 Mo 71.6(2) . . ?
C25 C29 C34 124.9(4) . . ?
C28 C29 Mo 72.8(2) . . ?
C28 C29 C25 108.3(3) . . ?
C28 C29 C34 126.3(4) . . ?
C34 C29 Mo 127.4(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 Mo 176.6(3) . . ?
O2 C36 Mo 176.6(3) . . ?

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
Mo C25 C26 C27 64.7(3) . . . . ?
Mo C25 C26 C31 -120.7(4) . . . . ?
Mo C25 C29 C28 -64.0(3) . . . . ?
Mo C25 C29 C34 123.3(4) . . . . ?
Mo C26 C27 C28 63.7(3) . . . . ?
Mo C26 C27 C32 -120.7(4) . . . . ?
Mo C27 C28 C29 64.1(3) . . . . ?
Mo C27 C28 C33 -122.7(4) . . . . ?
Mo C28 C29 C25 63.2(3) . . . . ?
Mo C28 C29 C34 -124.2(4) . . . . ?
Si1 C1 C2 C3 -179.0(3) . . . . ?
Si1 C1 C2 C7 1.8(5) . . . . ?
Si1 C1 C6 C5 178.8(3) . . . . ?
Si1 C1 C6 C18 -1.7(5) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C7 Si2 110.1(3) . . . . ?
C1 C2 C7 Si3 -111.0(3) . . . . ?
C1 C6 C18 Si4 -114.3(3) . . . . ?
C1 C6 C18 Si5 109.1(3) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C2 C1 C6 C18 178.7(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C14 -179.0(3) . . . . ?
C3 C2 C7 Si2 -69.1(4) . . . . ?
C3 C2 C7 Si3 69.9(4) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C3 C4 C14 C15 58.6(4) . . . . ?
C3 C4 C14 C16 -60.5(4) . . . . ?
C3 C4 C14 C17 179.7(4) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C4 C5 C6 C18 -178.6(3) . . . . ?
C5 C4 C14 C15 -120.9(4) . . . . ?
C5 C4 C14 C16 119.9(4) . . . . ?
C5 C4 C14 C17 0.1(5) . . . . ?
C5 C6 C18 Si4 65.2(4) . . . . ?
C5 C6 C18 Si5 -71.5(4) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C6 C1 C2 C7 -178.6(3) . . . . ?
C7 C2 C3 C4 178.7(3) . . . . ?
C8 Si2 C7 Si3 174.3(2) . . . . ?
C8 Si2 C7 C2 -52.3(3) . . . . ?
C9 Si2 C7 Si3 56.7(3) . . . . ?
C9 Si2 C7 C2 -170.0(3) . . . . ?
C10 Si2 C7 Si3 -63.4(3) . . . . ?
C10 Si2 C7 C2 69.9(3) . . . . ?
C11 Si3 C7 Si2 -163.5(2) . . . . ?
C11 Si3 C7 C2 63.5(3) . . . . ?
C12 Si3 C7 Si2 -43.6(3) . . . . ?
C12 Si3 C7 C2 -176.6(2) . . . . ?
C13 Si3 C7 Si2 77.3(3) . . . . ?
C13 Si3 C7 C2 -55.6(3) . . . . ?
C14 C4 C5 C6 178.8(3) . . . . ?
C22 Si5 C18 Si4 177.2(2) . . . . ?
C22 Si5 C18 C6 -51.7(3) . . . . ?
C23 Si5 C18 Si4 -63.3(3) . . . . ?
C23 Si5 C18 C6 67.8(3) . . . . ?
C24 Si5 C18 Si4 59.6(3) . . . . ?
C24 Si5 C18 C6 -169.3(3) . . . . ?
C25 C26 C27 Mo -63.9(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C25 C26 C27 C32 175.5(4) . . . . ?
C26 C25 C29 Mo 65.0(2) . . . . ?
C26 C25 C29 C28 0.9(4) . . . . ?
C26 C25 C29 C34 -171.7(4) . . . . ?
C26 C27 C28 Mo -63.4(3) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C26 C27 C28 C33 173.9(4) . . . . ?
C27 C28 C29 Mo -64.2(3) . . . . ?
C27 C28 C29 C25 -1.0(4) . . . . ?
C27 C28 C29 C34 171.5(4) . . . . ?
C29 C25 C26 Mo -65.2(3) . . . . ?
C29 C25 C26 C27 -0.5(4) . . . . ?
C29 C25 C26 C31 174.1(4) . . . . ?
C30 C25 C26 Mo 124.0(4) . . . . ?
C30 C25 C26 C27 -171.4(4) . . . . ?
C30 C25 C26 C31 3.3(6) . . . . ?
C30 C25 C29 Mo -124.0(4) . . . . ?
C30 C25 C29 C28 172.0(4) . . . . ?
C30 C25 C29 C34 -0.7(6) . . . . ?
C31 C26 C27 Mo 121.7(4) . . . . ?
C31 C26 C27 C28 -174.6(4) . . . . ?
C31 C26 C27 C32 1.0(6) . . . . ?
C32 C27 C28 Mo 121.1(4) . . . . ?
C32 C27 C28 C29 -174.9(4) . . . . ?
C32 C27 C28 C33 -1.7(6) . . . . ?
C33 C28 C29 Mo 122.7(4) . . . . ?
C33 C28 C29 C25 -174.1(4) . . . . ?
C33 C28 C29 C34 -1.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-Mo
_database_code_depnum_ccdc_archive 'CCDC 2421363'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2022-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        KT-284
_chemical_formula_moiety         'C40 H72 Mo O3 Si5'
_chemical_formula_sum            'C40 H72 Mo O3 Si5'
_chemical_formula_weight         837.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.438(3)
_cell_length_b                   16.527(3)
_cell_length_c                   33.683(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9707(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12339
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8207
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -7 0 0.1158
2 -8 30 0.1131
-4 30 -8 0.2105
-19 2 -30 0.0791

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46377
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.485
_diffrn_ambient_temperature      123
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 224 frames, detector distance = 160 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5407
_reflns_number_total             8747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8747
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0945P)²+1.0362P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Mo(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C26
 1.5 with sigma of 0.01
 C15S-C14 = C17S-C14
 1.5 with sigma of 0.01
 C17S-C15S
 2.5 with sigma of 0.01
 C17S-C16S
 2.4 with sigma of 0.01
3. Rigid bond restraints
 O1, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C17S \\sim C16 \\sim C16S \\sim C15 \\sim C15S \\sim C17 \\sim C14: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C15S) \\sim Ueq, Uanis(C16S) \\sim Ueq, Uanis(C17S) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C25) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Others
 Sof(C15S)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16S)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17S)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C25(H25), C26(H26)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C15S(H15D,H15E,
 H15F), C16(H16A,H16B,H16C), C16S(H16D,H16E,H16F), C17(H17A,H17B,H17C),
 C17S(H17D,H17E,H17F), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.52193(3) 0.47227(3) 0.28159(2) 0.02599(17) Uani 1 1 d . . . . .
H H 0.470(4) 0.385(4) 0.2997(18) 0.031 Uiso 1 1 d R . . . .
Si1 Si 0.51139(10) 0.44373(10) 0.34997(5) 0.0238(4) Uani 1 1 d . . . . .
Si2 Si 0.28301(12) 0.32274(12) 0.36007(6) 0.0343(5) Uani 1 1 d . . . . .
Si3 Si 0.33423(12) 0.43047(12) 0.43761(6) 0.0367(5) Uani 1 1 d . . . . .
Si4 Si 0.69213(12) 0.24068(12) 0.34504(6) 0.0363(5) Uani 1 1 d . . . . .
Si5 Si 0.71188(12) 0.37034(13) 0.41692(6) 0.0351(5) Uani 1 1 d . . . . .
O1 O 0.5104(3) 0.5126(3) 0.38529(14) 0.0423(12) Uani 1 1 d . U . . .
O2 O 0.6862(3) 0.5066(3) 0.31447(17) 0.0480(14) Uani 1 1 d . . . . .
O3 O 0.5963(4) 0.3223(3) 0.24086(17) 0.0592(17) Uani 1 1 d . . . . .
C1 C 0.5045(3) 0.3492(4) 0.38088(17) 0.0208(14) Uani 1 1 d . . . . .
C2 C 0.4325(4) 0.3252(4) 0.39551(18) 0.0222(14) Uani 1 1 d . . . . .
C3 C 0.4262(4) 0.2548(4) 0.41812(19) 0.0252(14) Uani 1 1 d . . . . .
H3 H 0.3771 0.2385 0.4275 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4903(4) 0.2074(4) 0.42729(19) 0.0298(16) Uani 1 1 d . . . . .
C5 C 0.5605(4) 0.2336(4) 0.41423(18) 0.0254(14) Uani 1 1 d . . . . .
H5 H 0.6047 0.2033 0.4213 0.030 Uiso 1 1 calc R . . . .
C6 C 0.5700(4) 0.3035(4) 0.39075(18) 0.0236(14) Uani 1 1 d . . . . .
C7 C 0.3609(4) 0.3764(4) 0.38918(19) 0.0267(15) Uani 1 1 d . . . . .
H7 H 0.3782 0.4209 0.3712 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2034(4) 0.3955(5) 0.3498(2) 0.045(2) Uani 1 1 d . . . . .
H8A H 0.1773 0.4090 0.3748 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.1667 0.3708 0.3314 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.2244 0.4449 0.3380 0.067 Uiso 1 1 calc GR . . . .
C9 C 0.3248(5) 0.2874(5) 0.3123(2) 0.047(2) Uani 1 1 d . . . . .
H9A H 0.3441 0.3339 0.2974 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.2852 0.2597 0.2968 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.3670 0.2499 0.3177 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.2419(5) 0.2327(5) 0.3852(3) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.2804 0.1896 0.3862 0.078 Uiso 1 1 calc GR . . . .
H10B H 0.1969 0.2138 0.3705 0.078 Uiso 1 1 calc GR . . . .
H10C H 0.2267 0.2472 0.4123 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.3010(6) 0.5347(5) 0.4248(3) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.3426 0.5641 0.4116 0.092 Uiso 1 1 calc GR . . . .
H11B H 0.2864 0.5633 0.4491 0.092 Uiso 1 1 calc GR . . . .
H11C H 0.2567 0.5313 0.4070 0.092 Uiso 1 1 calc GR . . . .
C12 C 0.2550(5) 0.3785(6) 0.4653(3) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.2087 0.3775 0.4488 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.2445 0.4078 0.4900 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.2705 0.3229 0.4715 0.088 Uiso 1 1 calc GR . . . .
C13 C 0.4204(5) 0.4377(6) 0.4697(2) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.4372 0.3833 0.4772 0.084 Uiso 1 1 calc GR . . . .
H13B H 0.4078 0.4686 0.4937 0.084 Uiso 1 1 calc GR . . . .
H13C H 0.4616 0.4651 0.4552 0.084 Uiso 1 1 calc GR . . . .
C14 C 0.4826(4) 0.1286(5) 0.4515(2) 0.0413(17) Uani 1 1 d D U . . .
C15 C 0.4440(11) 0.0631(9) 0.4223(5) 0.056(4) Uani 0.616(16) 1 d . U P A 1
H15A H 0.4018 0.0885 0.4076 0.084 Uiso 0.616(16) 1 calc GR . P A 1
H15B H 0.4241 0.0177 0.4380 0.084 Uiso 0.616(16) 1 calc GR . P A 1
H15C H 0.4825 0.0431 0.4035 0.084 Uiso 0.616(16) 1 calc GR . P A 1
C15S C 0.4925(16) 0.0582(12) 0.4235(6) 0.063(5) Uani 0.384(16) 1 d D U P A 2
H15D H 0.5472 0.0488 0.4189 0.094 Uiso 0.384(16) 1 calc GR . P A 2
H15E H 0.4673 0.0706 0.3982 0.094 Uiso 0.384(16) 1 calc GR . P A 2
H15F H 0.4693 0.0097 0.4351 0.094 Uiso 0.384(16) 1 calc GR . P A 2
C16 C 0.4254(10) 0.1399(10) 0.4864(5) 0.057(4) Uani 0.616(16) 1 d . U P A 1
H16A H 0.4458 0.1801 0.5050 0.085 Uiso 0.616(16) 1 calc GR . P A 1
H16B H 0.4184 0.0882 0.5002 0.085 Uiso 0.616(16) 1 calc GR . P A 1
H16C H 0.3760 0.1586 0.4761 0.085 Uiso 0.616(16) 1 calc GR . P A 1
C16S C 0.4073(9) 0.1191(15) 0.4717(8) 0.049(5) Uani 0.384(16) 1 d D U P A 2
H16D H 0.4103 0.0747 0.4909 0.074 Uiso 0.384(16) 1 calc GR . P A 2
H16E H 0.3677 0.1068 0.4519 0.074 Uiso 0.384(16) 1 calc GR . P A 2
H16F H 0.3941 0.1694 0.4855 0.074 Uiso 0.384(16) 1 calc GR . P A 2
C17 C 0.5548(8) 0.0936(9) 0.4639(5) 0.053(4) Uani 0.616(16) 1 d . U P A 1
H17A H 0.5847 0.0783 0.4405 0.079 Uiso 0.616(16) 1 calc GR . P A 1
H17B H 0.5449 0.0455 0.4801 0.079 Uiso 0.616(16) 1 calc GR . P A 1
H17C H 0.5836 0.1333 0.4795 0.079 Uiso 0.616(16) 1 calc GR . P A 1
C17S C 0.5430(10) 0.1269(14) 0.4839(5) 0.055(5) Uani 0.384(16) 1 d D U P A 2
H17D H 0.5319 0.0827 0.5024 0.082 Uiso 0.384(16) 1 calc GR . P A 2
H17E H 0.5425 0.1785 0.4982 0.082 Uiso 0.384(16) 1 calc GR . P A 2
H17F H 0.5936 0.1185 0.4719 0.082 Uiso 0.384(16) 1 calc GR . P A 2
C18 C 0.6492(4) 0.3247(4) 0.37605(19) 0.0248(14) Uani 1 1 d . . . . .
H18 H 0.6408 0.3701 0.3569 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6136(5) 0.1859(5) 0.3196(3) 0.054(2) Uani 1 1 d . . . . .
H19A H 0.6355 0.1459 0.3013 0.081 Uiso 1 1 calc GR . . . .
H19B H 0.5821 0.2244 0.3047 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.5818 0.1582 0.3394 0.081 Uiso 1 1 calc GR . . . .
C20 C 0.7481(5) 0.1660(5) 0.3750(3) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.7916 0.1933 0.3875 0.090 Uiso 1 1 calc GR . . . .
H20B H 0.7670 0.1229 0.3575 0.090 Uiso 1 1 calc GR . . . .
H20C H 0.7150 0.1426 0.3955 0.090 Uiso 1 1 calc GR . . . .
C21 C 0.7573(5) 0.2863(6) 0.3071(2) 0.054(2) Uani 1 1 d . . . . .
H21A H 0.7322 0.3333 0.2950 0.080 Uiso 1 1 calc GR . . . .
H21B H 0.7687 0.2461 0.2865 0.080 Uiso 1 1 calc GR . . . .
H21C H 0.8051 0.3035 0.3199 0.080 Uiso 1 1 calc GR . . . .
C22 C 0.7233(6) 0.3012(7) 0.4606(3) 0.069(3) Uani 1 1 d . . . . .
H22A H 0.6728 0.2899 0.4721 0.104 Uiso 1 1 calc GR . . . .
H22B H 0.7560 0.3271 0.4805 0.104 Uiso 1 1 calc GR . . . .
H22C H 0.7469 0.2504 0.4519 0.104 Uiso 1 1 calc GR . . . .
C23 C 0.8081(5) 0.3989(5) 0.3965(3) 0.052(2) Uani 1 1 d . . . . .
H23A H 0.8364 0.3498 0.3893 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.8369 0.4290 0.4166 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.8013 0.4327 0.3729 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.6667(5) 0.4668(6) 0.4349(3) 0.062(3) Uani 1 1 d . . . . .
H24A H 0.6645 0.5059 0.4131 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.6974 0.4892 0.4567 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.6147 0.4556 0.4444 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.5292(5) 0.5932(5) 0.3808(3) 0.0511(15) Uani 1 1 d . U . . .
H25 H 0.5523 0.6108 0.3568 0.061 Uiso 1 1 calc R . . . .
C26 C 0.5157(6) 0.6467(5) 0.4095(3) 0.0618(15) Uani 1 1 d D U . . .
H26 H 0.4902 0.6282 0.4327 0.074 Uiso 1 1 calc R . . . .
C27 C 0.5376(6) 0.7331(5) 0.4075(3) 0.0708(17) Uani 1 1 d D U . . .
H27A H 0.5678 0.7424 0.3830 0.085 Uiso 1 1 calc R . . . .
H27B H 0.5709 0.7460 0.4305 0.085 Uiso 1 1 calc R . . . .
C28 C 0.4688(7) 0.7901(7) 0.4076(4) 0.087(2) Uani 1 1 d . U . . .
H28A H 0.4341 0.7758 0.3859 0.130 Uiso 1 1 calc GR . . . .
H28B H 0.4866 0.8460 0.4042 0.130 Uiso 1 1 calc GR . . . .
H28C H 0.4416 0.7854 0.4330 0.130 Uiso 1 1 calc GR . . . .
C29 C 0.4080(5) 0.5183(5) 0.2505(2) 0.0446(15) Uani 1 1 d . U . . .
C30 C 0.4348(4) 0.5825(4) 0.2755(2) 0.0374(18) Uani 1 1 d . . . . .
C31 C 0.5075(4) 0.6083(4) 0.2609(2) 0.0335(17) Uani 1 1 d . . . . .
C32 C 0.5256(5) 0.5582(4) 0.2267(2) 0.0356(17) Uani 1 1 d . . . . .
C33 C 0.4628(4) 0.5045(4) 0.2210(2) 0.0371(16) Uani 1 1 d . U . . .
C34 C 0.3301(5) 0.4821(5) 0.2517(3) 0.0529(17) Uani 1 1 d . U . . .
H34A H 0.3327 0.4255 0.2430 0.079 Uiso 1 1 calc GR . . . .
H34B H 0.2960 0.5123 0.2339 0.079 Uiso 1 1 calc GR . . . .
H34C H 0.3101 0.4845 0.2788 0.079 Uiso 1 1 calc GR . . . .
C35 C 0.3883(5) 0.6257(5) 0.3063(3) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.3519 0.5878 0.3184 0.079 Uiso 1 1 calc GR . . . .
H35B H 0.3601 0.6703 0.2939 0.079 Uiso 1 1 calc GR . . . .
H35C H 0.4225 0.6472 0.3269 0.079 Uiso 1 1 calc GR . . . .
C36 C 0.5535(5) 0.6794(4) 0.2745(3) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.5359 0.6963 0.3009 0.073 Uiso 1 1 calc GR . . . .
H36B H 0.5470 0.7242 0.2558 0.073 Uiso 1 1 calc GR . . . .
H36C H 0.6078 0.6644 0.2759 0.073 Uiso 1 1 calc GR . . . .
C37 C 0.5924(5) 0.5711(5) 0.1997(2) 0.045(2) Uani 1 1 d . . . . .
H37A H 0.6370 0.5881 0.2153 0.068 Uiso 1 1 calc GR . . . .
H37B H 0.5797 0.6132 0.1802 0.068 Uiso 1 1 calc GR . . . .
H37C H 0.6042 0.5205 0.1858 0.068 Uiso 1 1 calc GR . . . .
C38 C 0.4556(6) 0.4465(6) 0.1859(2) 0.064(3) Uani 1 1 d . . . . .
H38A H 0.5065 0.4257 0.1789 0.096 Uiso 1 1 calc GR . . . .
H38B H 0.4337 0.4752 0.1631 0.096 Uiso 1 1 calc GR . . . .
H38C H 0.4221 0.4012 0.1932 0.096 Uiso 1 1 calc GR . . . .
C39 C 0.6247(4) 0.4929(4) 0.3029(2) 0.0312(16) Uani 1 1 d . . . . .
C40 C 0.5695(5) 0.3760(5) 0.2569(2) 0.0388(18) 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
Mo H 1.81(7) . ?
Mo Si1 2.3582(19) . ?
Mo C29 2.372(8) . ?
Mo C30 2.381(7) . ?
Mo C31 2.367(7) . ?
Mo C32 2.331(6) . ?
Mo C33 2.348(7) . ?
Mo C39 1.961(8) . ?
Mo C40 1.978(8) . ?
Si1 O1 1.647(5) . ?
Si1 C1 1.882(6) . ?
Si2 C7 1.895(7) . ?
Si2 C8 1.869(7) . ?
Si2 C9 1.859(8) . ?
Si2 C10 1.857(8) . ?
Si3 C7 1.917(7) . ?
Si3 C11 1.867(8) . ?
Si3 C12 1.875(9) . ?
Si3 C13 1.855(9) . ?
Si4 C18 1.892(6) . ?
Si4 C19 1.851(8) . ?
Si4 C20 1.869(9) . ?
Si4 C21 1.869(8) . ?
Si5 C18 1.912(7) . ?
Si5 C22 1.873(9) . ?
Si5 C23 1.874(9) . ?
Si5 C24 1.879(9) . ?
O1 C25 1.380(10) . ?
O2 C39 1.163(8) . ?
O3 C40 1.139(9) . ?
C1 C2 1.406(9) . ?
C1 C6 1.408(9) . ?
C2 C3 1.396(8) . ?
C2 C7 1.523(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(9) . ?
C4 C5 1.371(10) . ?
C4 C14 1.543(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(9) . ?
C6 C18 1.509(9) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.611(17) . ?
C14 C15S 1.508(9) . ?
C14 C16 1.553(17) . ?
C14 C16S 1.487(19) . ?
C14 C17 1.447(16) . ?
C14 C17S 1.516(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16S H16D 0.9800 . ?
C16S H16E 0.9800 . ?
C16S H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17S H17D 0.9800 . ?
C17S H17E 0.9800 . ?
C17S H17F 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.330(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.480(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.434(11) . ?
C29 C33 1.397(11) . ?
C29 C34 1.484(11) . ?
C30 C31 1.425(10) . ?
C30 C35 1.498(11) . ?
C31 C32 1.451(10) . ?
C31 C36 1.496(10) . ?
C32 C33 1.423(10) . ?
C32 C37 1.494(11) . ?
C33 C38 1.528(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
Si1 Mo H 58(2) . . ?
Si1 Mo C29 115.5(2) . . ?
Si1 Mo C30 100.81(18) . . ?
Si1 Mo C31 118.00(18) . . ?
C29 Mo H 89(2) . . ?
C29 Mo C30 35.1(3) . . ?
C30 Mo H 108(2) . . ?
C31 Mo H 143(2) . . ?
C31 Mo C29 58.4(3) . . ?
C31 Mo C30 34.9(2) . . ?
C32 Mo H 140(2) . . ?
C32 Mo Si1 153.89(18) . . ?
C32 Mo C29 58.5(3) . . ?
C32 Mo C30 58.9(3) . . ?
C32 Mo C31 36.0(2) . . ?
C32 Mo C33 35.4(3) . . ?
C33 Mo H 105(2) . . ?
C33 Mo Si1 149.3(2) . . ?
C33 Mo C29 34.4(3) . . ?
C33 Mo C30 58.1(3) . . ?
C33 Mo C31 58.8(3) . . ?
C39 Mo H 118(2) . . ?
C39 Mo Si1 75.4(2) . . ?
C39 Mo C29 150.7(3) . . ?
C39 Mo C30 118.8(3) . . ?
C39 Mo C31 92.3(3) . . ?
C39 Mo C32 99.2(3) . . ?
C39 Mo C33 132.9(3) . . ?
C39 Mo C40 84.9(3) . . ?
C40 Mo H 73(2) . . ?
C40 Mo Si1 106.4(2) . . ?
C40 Mo C29 115.0(3) . . ?
C40 Mo C30 147.9(3) . . ?
C40 Mo C31 133.2(3) . . ?
C40 Mo C32 98.3(3) . . ?
C40 Mo C33 90.1(3) . . ?
O1 Si1 Mo 124.6(2) . . ?
O1 Si1 C1 100.0(3) . . ?
C1 Si1 Mo 135.4(2) . . ?
C8 Si2 C7 109.1(3) . . ?
C9 Si2 C7 108.3(3) . . ?
C9 Si2 C8 109.5(4) . . ?
C10 Si2 C7 114.5(3) . . ?
C10 Si2 C8 108.2(4) . . ?
C10 Si2 C9 107.1(4) . . ?
C11 Si3 C7 108.0(4) . . ?
C11 Si3 C12 108.0(4) . . ?
C12 Si3 C7 112.8(3) . . ?
C13 Si3 C7 109.3(3) . . ?
C13 Si3 C11 109.0(4) . . ?
C13 Si3 C12 109.6(4) . . ?
C19 Si4 C18 108.8(4) . . ?
C19 Si4 C20 108.2(4) . . ?
C19 Si4 C21 109.3(4) . . ?
C20 Si4 C18 113.2(4) . . ?
C20 Si4 C21 108.5(4) . . ?
C21 Si4 C18 108.8(4) . . ?
C22 Si5 C18 112.7(4) . . ?
C22 Si5 C23 110.3(4) . . ?
C22 Si5 C24 108.0(5) . . ?
C23 Si5 C18 110.3(3) . . ?
C23 Si5 C24 106.3(4) . . ?
C24 Si5 C18 109.1(3) . . ?
C25 O1 Si1 125.8(5) . . ?
C2 C1 Si1 118.9(4) . . ?
C2 C1 C6 119.4(5) . . ?
C6 C1 Si1 121.7(5) . . ?
C1 C2 C7 121.8(5) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 C7 118.3(6) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C14 121.3(6) . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 C14 120.9(6) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.0(6) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 118.5(6) . . ?
C1 C6 C18 122.6(6) . . ?
C5 C6 C18 118.9(6) . . ?
Si2 C7 Si3 119.0(3) . . ?
Si2 C7 H7 104.3 . . ?
Si3 C7 H7 104.3 . . ?
C2 C7 Si2 113.6(4) . . ?
C2 C7 Si3 109.8(4) . . ?
C2 C7 H7 104.3 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C15 106.3(8) . . ?
C4 C14 C16 110.7(8) . . ?
C15S C14 C4 108.1(11) . . ?
C15S C14 C17S 110.9(8) . . ?
C16 C14 C15 106.0(10) . . ?
C16S C14 C4 114.0(11) . . ?
C16S C14 C15S 107.8(15) . . ?
C16S C14 C17S 106.5(10) . . ?
C17 C14 C4 114.5(8) . . ?
C17 C14 C15 105.7(9) . . ?
C17 C14 C16 112.8(10) . . ?
C17S C14 C4 109.6(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15S H15D 109.5 . . ?
C14 C15S H15E 109.5 . . ?
C14 C15S H15F 109.5 . . ?
H15D C15S H15E 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16S H16D 109.5 . . ?
C14 C16S H16E 109.5 . . ?
C14 C16S H16F 109.5 . . ?
H16D C16S H16E 109.5 . . ?
H16D C16S H16F 109.5 . . ?
H16E C16S H16F 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17S H17D 109.5 . . ?
C14 C17S H17E 109.5 . . ?
C14 C17S H17F 109.5 . . ?
H17D C17S H17E 109.5 . . ?
H17D C17S H17F 109.5 . . ?
H17E C17S H17F 109.5 . . ?
Si4 C18 Si5 117.4(3) . . ?
Si4 C18 H18 104.6 . . ?
Si5 C18 H18 104.6 . . ?
C6 C18 Si4 111.9(4) . . ?
C6 C18 Si5 112.3(4) . . ?
C6 C18 H18 104.6 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25 119.3 . . ?
C26 C25 O1 121.3(8) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 117.9 . . ?
C25 C26 C27 124.3(9) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.1(9) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Mo 72.8(4) . . ?
C30 C29 C34 125.6(7) . . ?
C33 C29 Mo 71.8(4) . . ?
C33 C29 C30 108.3(7) . . ?
C33 C29 C34 125.4(7) . . ?
C34 C29 Mo 128.7(6) . . ?
C29 C30 Mo 72.1(4) . . ?
C29 C30 C35 125.7(7) . . ?
C31 C30 Mo 72.0(4) . . ?
C31 C30 C29 108.0(7) . . ?
C31 C30 C35 125.4(7) . . ?
C35 C30 Mo 130.5(5) . . ?
C30 C31 Mo 73.1(4) . . ?
C30 C31 C32 107.2(6) . . ?
C30 C31 C36 127.3(7) . . ?
C32 C31 Mo 70.7(4) . . ?
C32 C31 C36 125.1(7) . . ?
C36 C31 Mo 126.8(5) . . ?
C31 C32 Mo 73.4(4) . . ?
C31 C32 C37 124.8(7) . . ?
C33 C32 Mo 72.9(4) . . ?
C33 C32 C31 107.2(6) . . ?
C33 C32 C37 127.3(7) . . ?
C37 C32 Mo 126.3(5) . . ?
C29 C33 Mo 73.7(4) . . ?
C29 C33 C32 109.2(7) . . ?
C29 C33 C38 126.7(8) . . ?
C32 C33 Mo 71.7(4) . . ?
C32 C33 C38 124.0(7) . . ?
C38 C33 Mo 124.5(5) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 Mo 177.7(6) . . ?
O3 C40 Mo 176.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo Si1 O1 C25 -12.5(7) . . . . ?
Mo Si1 C1 C2 -101.6(5) . . . . ?
Mo Si1 C1 C6 80.5(6) . . . . ?
Mo C29 C30 C31 63.5(5) . . . . ?
Mo C29 C30 C35 -127.5(7) . . . . ?
Mo C29 C33 C32 -63.4(5) . . . . ?
Mo C29 C33 C38 121.2(8) . . . . ?
Mo C30 C31 C32 62.8(5) . . . . ?
Mo C30 C31 C36 -123.7(8) . . . . ?
Mo C31 C32 C33 65.6(5) . . . . ?
Mo C31 C32 C37 -123.0(7) . . . . ?
Mo C32 C33 C29 64.7(5) . . . . ?
Mo C32 C33 C38 -119.7(7) . . . . ?
Si1 O1 C25 C26 169.7(7) . . . . ?
Si1 C1 C2 C3 179.3(5) . . . . ?
Si1 C1 C2 C7 -3.8(8) . . . . ?
Si1 C1 C6 C5 179.6(5) . . . . ?
Si1 C1 C6 C18 -2.6(8) . . . . ?
O1 Si1 C1 C2 79.8(5) . . . . ?
O1 Si1 C1 C6 -98.1(5) . . . . ?
O1 C25 C26 C27 177.0(9) . . . . ?
C1 Si1 O1 C25 166.3(6) . . . . ?
C1 C2 C3 C4 1.1(10) . . . . ?
C1 C2 C7 Si2 119.2(6) . . . . ?
C1 C2 C7 Si3 -104.9(6) . . . . ?
C1 C6 C18 Si4 -119.4(6) . . . . ?
C1 C6 C18 Si5 106.2(6) . . . . ?
C2 C1 C6 C5 1.7(9) . . . . ?
C2 C1 C6 C18 179.6(6) . . . . ?
C2 C3 C4 C5 1.7(10) . . . . ?
C2 C3 C4 C14 -178.6(6) . . . . ?
C3 C2 C7 Si2 -63.9(7) . . . . ?
C3 C2 C7 Si3 72.1(6) . . . . ?
C3 C4 C5 C6 -2.9(10) . . . . ?
C3 C4 C14 C15 73.0(10) . . . . ?
C3 C4 C14 C15S 105.9(13) . . . . ?
C3 C4 C14 C16 -41.7(11) . . . . ?
C3 C4 C14 C16S -13.9(14) . . . . ?
C3 C4 C14 C17 -170.6(9) . . . . ?
C3 C4 C14 C17S -133.1(11) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C4 C5 C6 C18 -176.8(6) . . . . ?
C5 C4 C14 C15 -107.3(9) . . . . ?
C5 C4 C14 C15S -74.4(13) . . . . ?
C5 C4 C14 C16 138.0(10) . . . . ?
C5 C4 C14 C16S 165.8(12) . . . . ?
C5 C4 C14 C17 9.0(12) . . . . ?
C5 C4 C14 C17S 46.5(12) . . . . ?
C5 C6 C18 Si4 58.5(7) . . . . ?
C5 C6 C18 Si5 -75.9(6) . . . . ?
C6 C1 C2 C3 -2.8(9) . . . . ?
C6 C1 C2 C7 174.1(6) . . . . ?
C7 C2 C3 C4 -175.9(6) . . . . ?
C8 Si2 C7 Si3 54.4(5) . . . . ?
C8 Si2 C7 C2 -174.0(5) . . . . ?
C9 Si2 C7 Si3 173.5(4) . . . . ?
C9 Si2 C7 C2 -54.9(5) . . . . ?
C10 Si2 C7 Si3 -67.1(5) . . . . ?
C10 Si2 C7 C2 64.5(6) . . . . ?
C14 C4 C5 C6 177.5(6) . . . . ?
C19 Si4 C18 Si5 162.2(4) . . . . ?
C19 Si4 C18 C6 30.2(6) . . . . ?
C20 Si4 C18 Si5 41.9(5) . . . . ?
C20 Si4 C18 C6 -90.0(6) . . . . ?
C21 Si4 C18 Si5 -78.9(5) . . . . ?
C21 Si4 C18 C6 149.2(5) . . . . ?
C25 C26 C27 C28 115.9(11) . . . . ?
C29 C30 C31 Mo -63.5(5) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C29 C30 C31 C36 172.8(7) . . . . ?
C30 C29 C33 Mo 64.1(5) . . . . ?
C30 C29 C33 C32 0.8(8) . . . . ?
C30 C29 C33 C38 -174.7(7) . . . . ?
C30 C31 C32 Mo -64.4(5) . . . . ?
C30 C31 C32 C33 1.1(8) . . . . ?
C30 C31 C32 C37 172.6(7) . . . . ?
C31 C32 C33 Mo -65.9(5) . . . . ?
C31 C32 C33 C29 -1.2(8) . . . . ?
C31 C32 C33 C38 174.4(7) . . . . ?
C33 C29 C30 Mo -63.5(5) . . . . ?
C33 C29 C30 C31 0.0(8) . . . . ?
C33 C29 C30 C35 169.0(7) . . . . ?
C34 C29 C30 Mo 125.7(8) . . . . ?
C34 C29 C30 C31 -170.8(7) . . . . ?
C34 C29 C30 C35 -1.8(12) . . . . ?
C34 C29 C33 Mo -125.1(8) . . . . ?
C34 C29 C33 C32 171.6(7) . . . . ?
C34 C29 C33 C38 -3.9(13) . . . . ?
C35 C30 C31 Mo 127.4(7) . . . . ?
C35 C30 C31 C32 -169.8(7) . . . . ?
C35 C30 C31 C36 3.7(12) . . . . ?
C36 C31 C32 Mo 121.9(7) . . . . ?
C36 C31 C32 C33 -172.5(7) . . . . ?
C36 C31 C32 C37 -1.0(11) . . . . ?
C37 C32 C33 Mo 122.9(7) . . . . ?
C37 C32 C33 C29 -172.4(7) . . . . ?
C37 C32 C33 C38 3.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
