# 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_dn_290
_database_code_depnum_ccdc_archive 'CCDC 2117645'
loop_
_audit_author_name
_audit_author_address
'Darryl Nater'
;ETHZ
Switzerland
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MoO(OtBuF9)2(py)3
_chemical_formula_moiety         'C22.692 H17.823 F15.189 Mo N3 O3 Si0.314'
_chemical_formula_sum            'C22.69 H17.82 F15.19 Mo N3 O3 Si0.31'
_chemical_formula_weight         773.90
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   9.7717(2)
_cell_length_b                   9.82510(10)
_cell_length_c                   15.0404(2)
_cell_angle_alpha                89.2540(10)
_cell_angle_beta                 75.6330(10)
_cell_angle_gamma                78.1320(10)
_cell_volume                     1367.84(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37807
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.9750
_cell_measurement_theta_min      2.0920
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_preparation       'reduction of dioxo compound'
_exptl_crystal_recrystallization_method pentane
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.027
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.85 144.65   0.50   10.00    --  -22.10  73.75-130.74  411
  2  ω    -60.85 144.65   0.50   10.00    --  -22.10  73.75  25.26  411
  3  ω    -60.85 144.65   0.50   10.00    --  -22.10  73.75 127.26  411
  4  ω    -60.85 144.65   0.50   10.00    --  -22.10  73.75 -79.74  411
  5  ω    -60.85 144.65   0.50   10.00    --  -22.10  73.75 -25.74  411
  6  ω    -60.85 144.65   0.50   10.00    --  -22.10  73.75  76.26  411
  7  ω    -60.85 144.65   0.50   10.00    --  -22.10  73.75 178.26  411
  8  ω    -46.85 160.65   0.50   10.00    --   -7.10  73.75 -25.74  415
  9  φ    -25.74 334.26   0.50   10.00 146.15 -22.10  73.75    --   720
 10  φ    -25.74 334.26   0.50   10.00 -61.84 -22.10  73.75    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '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                5951
_reflns_number_total             6778
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     607
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.092
_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)+(0.0493P)²+2.1430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1085
_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. Shared sites
{C20, C20A, Si20}
3. Restrained distances
 F13-C22 \\sim F15-C22 \\sim F14-C22
 with sigma of 0.01
 F6-C18 \\sim F4-C18 \\sim F5-C18 \\sim F9-C19 \\sim F7-C19 \\sim F8-C19 \\sim
F2-C17 \\sim F3-C17 \\sim F1-C17
 with sigma of 0.01
 F9A-F8A \\sim F8A-F7A \\sim F9A-F7A \\sim F6A-F5A \\sim F5A-F4A \\sim F6A-F4A
\\sim F2A-F1A \\sim F3A-F2A
 \\sim F3A-F1A
 with sigma of 0.01
 C17-C16 \\sim C18-C16 \\sim C19-C16
 with sigma of 0.01
 C21A-C20 \\sim C23A-C20 \\sim C22A-C20
 with sigma of 0.01
 F3-F1 \\sim F2-F1 \\sim F3-F2 \\sim F6-F5 \\sim F5-F4 \\sim F6-F4 \\sim F9-F8
\\sim F8-F7 \\sim F9-F7
 with sigma of 0.01
 F11-C21 \\sim F10-C21 \\sim F12-C21
 with sigma of 0.01
 C26-C25 \\sim C25-C24 \\sim C26-C24
 with sigma of 0.01
 F18-C23 \\sim F17-C23 \\sim F16-C23
 with sigma of 0.01
 F17A-F16A \\sim F18A-F17A \\sim F18A-F16A \\sim F12A-F11A \\sim F12A-F10A
\\sim F11A-F10A \\sim F15A-
 F13A \\sim F14A-F13A \\sim F15A-F14A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C20A) = Uanis(Si20)
Uiso(C26) = Uiso(C24) = Uiso(C25)
5. Rigid body (RIGU) restrains
 F10, F11, F12, F13, F14, F15, F16, F17, F18, O3, C20, C21, C22, C23, C21A,
 F10A, F12A, F11A, C22A, F14A, F15A, F13A, F18A, F16A, F17A, C23A, C20A, Si20,
 C25, C26, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2, F3, F4, F5, F6, F7, F8, F9, O2, C16, C17, C18, C19, F1A, F2A, F3A,
 F4A, F5A, F6A, F7A, F8A, F9A, C17A, C18A, C19A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 1*[Sof(F10)+Sof(F11)+Sof(F12)+Sof(F13)+Sof(F14)+Sof(F15)+Sof(F16)+Sof(F17)+
 Sof(F18)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(C23)]+1*[Sof(C21A)+Sof(F10A)+Sof(F12A)+
 Sof(F11A)+Sof(C22A)+Sof(F14A)+Sof(F15A)+Sof(F13A)+Sof(F18A)+Sof(F16A)+
 Sof(F17A)+Sof(C23A)+Sof(C20A)]+1*[Sof(Si20)+Sof(C25)+Sof(H25A)+Sof(H25B)+
 Sof(H25C)+Sof(C26)+Sof(H26A)+Sof(H26B)+Sof(H26C)+Sof(C24)+Sof(H24A)+Sof(H24B)+
 Sof(H24C)]=1 with esd of 0.001
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=FVAR(1)
 Sof(C21A)=Sof(F10A)=Sof(F12A)=Sof(F11A)=Sof(C22A)=Sof(F14A)=Sof(F15A)=
 Sof(F13A)=Sof(F18A)=Sof(F16A)=Sof(F17A)=Sof(C23A)=Sof(C20A)=FVAR(2)
 Sof(Si20)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=1-FVAR(4)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(C17)=Sof(C18)=Sof(C19)=FVAR(4)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
7.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.37553(3) 0.37308(3) 0.70959(2) 0.02021(8) Uani 1 1 d . . . . .
F1 F -0.1167(4) 0.5525(4) 0.6245(3) 0.0827(12) Uani 0.815(4) 1 d D . P A 1
F2 F 0.0483(4) 0.3722(4) 0.6250(3) 0.0581(11) Uani 0.815(4) 1 d D . P A 1
F3 F -0.1242(7) 0.4328(5) 0.7452(4) 0.0651(13) Uani 0.815(4) 1 d D . P A 1
F4 F 0.2167(4) 0.7198(4) 0.6544(3) 0.0544(9) Uani 0.815(4) 1 d D . P A 1
F5 F 0.0178(4) 0.7625(3) 0.6142(3) 0.0685(11) Uani 0.815(4) 1 d D . P A 1
F6 F 0.1839(5) 0.5831(5) 0.5576(3) 0.0592(12) Uani 0.815(4) 1 d D . P A 1
F7 F 0.0139(4) 0.7663(5) 0.8139(3) 0.0672(11) Uani 0.815(4) 1 d D . P A 1
F8 F -0.0796(4) 0.5968(4) 0.8695(2) 0.0510(9) Uani 0.815(4) 1 d D . P A 1
F9 F -0.1715(3) 0.7304(3) 0.7757(3) 0.0590(9) Uani 0.815(4) 1 d D . P A 1
F10 F 0.3964(16) -0.062(2) 0.7685(8) 0.042(2) Uani 0.392(5) 1 d D . P B 1
F11 F 0.2354(14) -0.1066(16) 0.8837(9) 0.0370(19) Uani 0.392(5) 1 d D . P B 1
F12 F 0.1787(8) -0.0214(7) 0.7619(4) 0.0395(14) Uani 0.392(5) 1 d D . P B 1
F13 F 0.3350(13) 0.2408(13) 0.9652(19) 0.038(2) Uani 0.392(5) 1 d D . P B 1
F14 F 0.4336(7) 0.0293(8) 0.9279(5) 0.0412(15) Uani 0.392(5) 1 d D . P B 1
F15 F 0.2247(10) 0.0764(12) 1.0189(8) 0.0407(18) Uani 0.392(5) 1 d D . P B 1
F16 F 0.003(2) 0.1051(14) 0.9356(7) 0.042(2) Uani 0.392(5) 1 d D . P B 1
F17 F 0.028(2) 0.2349(13) 0.8193(9) 0.0368(19) Uani 0.392(5) 1 d D . P B 1
F18 F 0.0548(7) 0.3060(7) 0.9460(5) 0.0422(14) Uani 0.392(5) 1 d D . P B 1
O1 O 0.4568(2) 0.4828(2) 0.63845(14) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.1606(2) 0.4837(2) 0.74416(16) 0.0326(5) Uani 1 1 d . . . . .
O3 O 0.3079(2) 0.2212(2) 0.79538(14) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.3621(3) 0.2571(3) 0.58911(17) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.3895(3) 0.4930(3) 0.82787(17) 0.0246(5) Uani 1 1 d . . . . .
N3 N 0.5930(3) 0.2458(3) 0.69805(18) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.3030(4) 0.1435(4) 0.5958(2) 0.0331(7) Uani 1 1 d . . . . .
H1 H 0.265245 0.112704 0.655228 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2950(4) 0.0704(4) 0.5209(2) 0.0417(9) Uani 1 1 d . . . . .
H2 H 0.251974 -0.008757 0.529295 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3492(4) 0.1114(4) 0.4335(2) 0.0387(8) Uani 1 1 d . . . . .
H3 H 0.344617 0.061795 0.380849 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4103(4) 0.2270(4) 0.4251(2) 0.0352(7) Uani 1 1 d . . . . .
H4 H 0.448745 0.258747 0.366056 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4152(4) 0.2961(3) 0.5029(2) 0.0301(7) Uani 1 1 d . . . . .
H5 H 0.458134 0.375282 0.495711 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5059(3) 0.5483(3) 0.8242(2) 0.0277(6) Uani 1 1 d . . . . .
H6 H 0.583854 0.529381 0.770798 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5172(4) 0.6306(4) 0.8940(2) 0.0357(7) Uani 1 1 d . . . . .
H7 H 0.600363 0.669285 0.888069 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4062(4) 0.6565(4) 0.9730(2) 0.0397(8) Uani 1 1 d . . . . .
H8 H 0.411822 0.712236 1.022639 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2875(4) 0.5998(4) 0.9780(3) 0.0433(9) Uani 1 1 d . . . . .
H9 H 0.209908 0.614875 1.031751 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2815(4) 0.5204(4) 0.9043(2) 0.0350(7) Uani 1 1 d . . . . .
H10 H 0.197580 0.483902 0.908002 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6991(4) 0.2459(4) 0.6209(2) 0.0348(7) Uani 1 1 d . . . . .
H11 H 0.677017 0.299727 0.571460 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8386(4) 0.1707(4) 0.6111(3) 0.0449(9) Uani 1 1 d . . . . .
H12 H 0.910398 0.174076 0.555940 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8729(4) 0.0912(4) 0.6814(3) 0.0475(10) Uani 1 1 d . . . . .
H13 H 0.967861 0.037964 0.675296 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7667(4) 0.0905(4) 0.7606(3) 0.0461(9) Uani 1 1 d . . . . .
H14 H 0.787041 0.036983 0.810647 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6289(4) 0.1694(4) 0.7665(3) 0.0349(7) Uani 1 1 d . . . . .
H15 H 0.556469 0.169110 0.821895 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0580(3) 0.5669(3) 0.7121(2) 0.0327(5) Uani 1 1 d D . . . .
C17 C -0.0361(4) 0.4818(4) 0.6762(3) 0.0481(9) Uani 0.815(4) 1 d D . P A 1
C18 C 0.1183(4) 0.6597(4) 0.6341(3) 0.0450(9) Uani 0.815(4) 1 d D . P A 1
C19 C -0.0471(4) 0.6664(4) 0.7931(3) 0.0430(8) Uani 0.815(4) 1 d D . P A 1
C20 C 0.24227(18) 0.12692(18) 0.86202(11) 0.0266(4) Uani 0.392(5) 1 d D . P B 2
C21 C 0.2628(11) -0.0191(11) 0.8178(7) 0.0333(12) Uani 0.392(5) 1 d D . P B 1
C22 C 0.3089(8) 0.1194(10) 0.9471(6) 0.0302(13) Uani 0.392(5) 1 d D . P B 1
C23 C 0.0759(11) 0.1955(9) 0.8923(6) 0.0325(13) Uani 0.392(5) 1 d D . P B 1
C21A C 0.0880(10) 0.1254(12) 0.8483(8) 0.0292(14) Uani 0.296(5) 1 d D . P B 2
F10A F 0.1055(9) 0.0396(9) 0.7746(5) 0.0367(17) Uani 0.296(5) 1 d D . P B 2
F12A F 0.012(3) 0.2481(15) 0.8273(12) 0.036(3) Uani 0.296(5) 1 d D . P B 2
F11A F 0.006(3) 0.0788(16) 0.9183(8) 0.038(2) Uani 0.296(5) 1 d D . P B 2
C22A C 0.3389(11) -0.0176(9) 0.8493(9) 0.0357(15) Uani 0.296(5) 1 d D . P B 2
F14A F 0.401(2) -0.046(3) 0.7626(10) 0.040(3) Uani 0.296(5) 1 d D . P B 2
F15A F 0.2672(19) -0.110(2) 0.8848(14) 0.044(3) Uani 0.296(5) 1 d D . P B 2
F13A F 0.4421(9) -0.0142(9) 0.8935(7) 0.0404(19) Uani 0.296(5) 1 d D . P B 2
F18A F 0.3242(15) 0.2426(18) 0.973(3) 0.039(3) Uani 0.296(5) 1 d D . P B 2
F16A F 0.1825(12) 0.1033(14) 1.0219(11) 0.042(2) Uani 0.296(5) 1 d D . P B 2
F17A F 0.0991(9) 0.3047(8) 0.9782(6) 0.0429(18) Uani 0.296(5) 1 d D . P B 2
C23A C 0.2133(13) 0.1964(13) 0.9591(6) 0.0349(15) Uani 0.296(5) 1 d D . P B 2
C20A C 0.24227(18) 0.12692(18) 0.86202(11) 0.0266(4) Uani 0.296(5) 1 d . . P B
1
Si20 Si 0.24227(18) 0.12692(18) 0.86202(11) 0.0266(4) Uani 0.314(3) 1 d . . P B
3
C25 C 0.0493(19) 0.184(2) 0.9021(14) 0.064(4) Uiso 0.314(3) 1 d D . P B 3
H25A H 0.026300 0.281981 0.924020 0.095 Uiso 0.314(3) 1 calc R U P B 3
H25B H 0.012300 0.126956 0.952438 0.095 Uiso 0.314(3) 1 calc R U P B 3
H25C H 0.004304 0.175726 0.851585 0.095 Uiso 0.314(3) 1 calc R U P B 3
C26 C 0.282(2) -0.0523(19) 0.8100(14) 0.064(4) Uiso 0.314(3) 1 d D . P B 3
H26A H 0.258886 -0.048220 0.750167 0.095 Uiso 0.314(3) 1 calc R U P B 3
H26B H 0.223758 -0.109195 0.850573 0.095 Uiso 0.314(3) 1 calc R U P B 3
H26C H 0.384873 -0.093737 0.801906 0.095 Uiso 0.314(3) 1 calc R U P B 3
C24 C 0.3167(19) 0.106(2) 0.9673(12) 0.064(4) Uiso 0.314(3) 1 d D . P B 3
H24A H 0.422392 0.089971 0.948358 0.095 Uiso 0.314(3) 1 calc R U P B 3
H24B H 0.287510 0.026617 1.001204 0.095 Uiso 0.314(3) 1 calc R U P B 3
H24C H 0.278827 0.190833 1.006764 0.095 Uiso 0.314(3) 1 calc R U P B 3
F1A F -0.0361(13) 0.6020(14) 0.5783(10) 0.061(3) Uani 0.185(4) 1 d D . P A 2
F2A F 0.1915(15) 0.5532(18) 0.5471(14) 0.043(3) Uani 0.185(4) 1 d D . P A 2
F3A F 0.0745(18) 0.3965(14) 0.5879(11) 0.046(3) Uani 0.185(4) 1 d D . P A 2
F4A F 0.0581(17) 0.754(2) 0.7976(10) 0.059(4) Uani 0.185(4) 1 d D . P A 2
F5A F 0.0446(13) 0.7970(13) 0.6622(11) 0.054(3) Uani 0.185(4) 1 d D . P A 2
F6A F 0.2440(13) 0.7031(14) 0.6886(10) 0.040(3) Uani 0.185(4) 1 d D . P A 2
F7A F -0.0943(19) 0.5535(17) 0.8489(11) 0.046(3) Uani 0.185(4) 1 d D . P A 2
F8A F -0.138(3) 0.4525(17) 0.7399(12) 0.040(3) Uani 0.185(4) 1 d D . P A 2
F9A F -0.1799(15) 0.6713(14) 0.7500(11) 0.050(3) Uani 0.185(4) 1 d D . P A 2
C17A C 0.076(2) 0.521(2) 0.6009(14) 0.040(2) Uani 0.185(4) 1 d . . P A 2
C18A C 0.105(2) 0.703(2) 0.7113(17) 0.044(2) Uani 0.185(4) 1 d . . P A 2
C19A C -0.085(2) 0.556(2) 0.7632(15) 0.042(2) Uani 0.185(4) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.685(2) . ?
Mo1 O2 2.097(2) . ?
Mo1 O3 2.064(2) . ?
Mo1 N1 2.199(2) . ?
Mo1 N2 2.194(3) . ?
Mo1 N3 2.200(3) . ?
F1 F2 2.138(4) . ?
F1 F3 2.145(6) . ?
F1 C17 1.332(5) . ?
F2 F3 2.137(6) . ?
F2 C17 1.332(5) . ?
F3 C17 1.328(6) . ?
F4 F5 2.135(5) . ?
F4 F6 2.118(6) . ?
F4 C18 1.323(5) . ?
F5 F6 2.155(5) . ?
F5 C18 1.343(4) . ?
F6 C18 1.326(5) . ?
F7 F8 2.126(5) . ?
F7 F9 2.127(5) . ?
F7 C19 1.326(5) . ?
F8 F9 2.149(4) . ?
F8 C19 1.333(5) . ?
F9 C19 1.335(5) . ?
F10 F11 2.140(11) . ?
F10 F12 2.109(18) . ?
F10 C21 1.316(10) . ?
F11 F12 2.153(13) . ?
F11 C21 1.317(9) . ?
F12 C21 1.317(9) . ?
F13 F14 2.121(18) . ?
F13 F15 2.162(12) . ?
F13 C22 1.315(10) . ?
F14 F15 2.120(12) . ?
F14 C22 1.319(9) . ?
F15 C22 1.308(9) . ?
F16 F17 2.146(12) . ?
F16 F18 2.153(13) . ?
F16 C23 1.318(9) . ?
F17 F18 2.131(16) . ?
F17 C23 1.320(10) . ?
F18 C23 1.312(9) . ?
O2 C16 1.341(4) . ?
O3 C20 1.475(2) . ?
O3 C20A 1.475(2) . ?
O3 Si20 1.475(2) . ?
N1 C1 1.350(4) . ?
N1 C5 1.354(4) . ?
N2 C6 1.346(4) . ?
N2 C10 1.340(4) . ?
N3 C11 1.350(4) . ?
N3 C15 1.341(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.373(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.552(5) . ?
C16 C18 1.551(5) . ?
C16 C19 1.579(5) . ?
C16 C17A 1.69(2) . ?
C16 C18A 1.49(2) . ?
C16 C19A 1.444(19) . ?
C20 C21A 1.575(8) . ?
C20 C22A 1.520(8) . ?
C20 C23A 1.556(8) . ?
C21 C20A 1.543(11) . ?
C22 C20A 1.568(10) . ?
C23 C20A 1.579(11) . ?
C21A F10A 1.357(14) . ?
C21A F12A 1.356(17) . ?
C21A F11A 1.294(15) . ?
F10A F12A 2.138(13) . ?
F10A F11A 2.141(12) . ?
F12A F11A 2.140(13) . ?
C22A F14A 1.302(19) . ?
C22A F15A 1.287(17) . ?
C22A F13A 1.345(15) . ?
F14A F15A 2.143(12) . ?
F14A F13A 2.142(13) . ?
F15A F13A 2.142(12) . ?
F18A F16A 2.141(13) . ?
F18A F17A 2.140(13) . ?
F18A C23A 1.32(2) . ?
F16A F17A 2.140(12) . ?
F16A C23A 1.329(15) . ?
F17A C23A 1.349(15) . ?
Si20 C25 1.801(18) . ?
Si20 C26 1.862(17) . ?
Si20 C24 1.892(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F1A F2A 2.108(13) . ?
F1A F3A 2.106(13) . ?
F1A C17A 1.33(2) . ?
F2A F3A 2.099(14) . ?
F2A C17A 1.31(3) . ?
F3A C17A 1.24(3) . ?
F4A F5A 2.106(13) . ?
F4A F6A 2.100(13) . ?
F4A C18A 1.33(3) . ?
F5A F6A 2.108(12) . ?
F5A C18A 1.31(3) . ?
F6A C18A 1.32(2) . ?
F7A F8A 2.106(14) . ?
F7A F9A 2.104(13) . ?
F7A C19A 1.27(3) . ?
F8A F9A 2.104(13) . ?
F8A C19A 1.32(3) . ?
F9A C19A 1.36(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 101.23(10) . . ?
O1 Mo1 O3 171.13(9) . . ?
O1 Mo1 N1 89.09(9) . . ?
O1 Mo1 N2 89.67(9) . . ?
O1 Mo1 N3 86.78(10) . . ?
O2 Mo1 N1 96.83(9) . . ?
O2 Mo1 N2 82.95(9) . . ?
O2 Mo1 N3 170.08(9) . . ?
O3 Mo1 O2 87.56(8) . . ?
O3 Mo1 N1 91.05(8) . . ?
O3 Mo1 N2 90.24(8) . . ?
O3 Mo1 N3 84.36(9) . . ?
N1 Mo1 N3 89.07(9) . . ?
N2 Mo1 N1 178.68(9) . . ?
N2 Mo1 N3 91.33(9) . . ?
F2 F1 F3 59.87(19) . . ?
C17 F1 F2 36.6(2) . . ?
C17 F1 F3 36.2(2) . . ?
F3 F2 F1 60.22(18) . . ?
C17 F2 F1 36.6(2) . . ?
C17 F2 F3 36.5(2) . . ?
F2 F3 F1 59.91(18) . . ?
C17 F3 F1 36.3(2) . . ?
C17 F3 F2 36.6(2) . . ?
F6 F4 F5 60.89(17) . . ?
C18 F4 F5 37.1(2) . . ?
C18 F4 F6 37.0(2) . . ?
F4 F5 F6 59.15(18) . . ?
C18 F5 F4 36.5(2) . . ?
C18 F5 F6 35.9(2) . . ?
F4 F6 F5 59.96(17) . . ?
C18 F6 F4 36.9(2) . . ?
C18 F6 F5 36.4(2) . . ?
F8 F7 F9 60.72(16) . . ?
C19 F7 F8 37.0(2) . . ?
C19 F7 F9 37.1(2) . . ?
F7 F8 F9 59.66(16) . . ?
C19 F8 F7 36.8(2) . . ?
C19 F8 F9 36.4(2) . . ?
F7 F9 F8 59.62(17) . . ?
C19 F9 F7 36.8(2) . . ?
C19 F9 F8 36.3(2) . . ?
F12 F10 F11 60.9(5) . . ?
C21 F10 F11 35.6(5) . . ?
C21 F10 F12 36.8(6) . . ?
F10 F11 F12 58.8(6) . . ?
C21 F11 F10 35.6(6) . . ?
C21 F11 F12 35.2(5) . . ?
F10 F12 F11 60.3(4) . . ?
C21 F12 F10 36.8(5) . . ?
C21 F12 F11 35.2(5) . . ?
F14 F13 F15 59.3(4) . . ?
C22 F13 F14 36.5(5) . . ?
C22 F13 F15 34.4(6) . . ?
F15 F14 F13 61.3(5) . . ?
C22 F14 F13 36.3(5) . . ?
C22 F14 F15 36.0(4) . . ?
F14 F15 F13 59.4(6) . . ?
C22 F15 F13 34.6(6) . . ?
C22 F15 F14 36.4(4) . . ?
F17 F16 F18 59.4(5) . . ?
C23 F16 F17 35.6(5) . . ?
C23 F16 F18 35.0(5) . . ?
F18 F17 F16 60.5(5) . . ?
C23 F17 F16 35.5(5) . . ?
C23 F17 F18 35.8(5) . . ?
F17 F18 F16 60.1(5) . . ?
C23 F18 F16 35.1(5) . . ?
C23 F18 F17 36.0(5) . . ?
C16 O2 Mo1 144.4(2) . . ?
C20 O3 Mo1 172.39(15) . . ?
C20A O3 Mo1 172.39(15) . . ?
Si20 O3 Mo1 172.39(15) . . ?
C1 N1 Mo1 122.9(2) . . ?
C1 N1 C5 116.1(3) . . ?
C5 N1 Mo1 121.0(2) . . ?
C6 N2 Mo1 120.5(2) . . ?
C10 N2 Mo1 122.2(2) . . ?
C10 N2 C6 117.2(3) . . ?
C11 N3 Mo1 120.3(2) . . ?
C15 N3 Mo1 122.8(2) . . ?
C15 N3 C11 116.8(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 121.2 . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 H6 118.4 . . ?
N2 C6 C7 123.1(3) . . ?
C7 C6 H6 118.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 H11 118.7 . . ?
N3 C11 C12 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(4) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 123.4(3) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
O2 C16 C17 111.4(3) . . ?
O2 C16 C18 113.6(3) . . ?
O2 C16 C19 109.1(3) . . ?
O2 C16 C17A 109.5(7) . . ?
O2 C16 C18A 100.9(9) . . ?
O2 C16 C19A 111.6(9) . . ?
C17 C16 C19 106.6(3) . . ?
C18 C16 C17 108.1(3) . . ?
C18 C16 C19 107.6(3) . . ?
C18A C16 C17A 106.4(12) . . ?
C19A C16 C17A 107.8(12) . . ?
C19A C16 C18A 120.2(12) . . ?
F1 C17 F2 106.8(4) . . ?
F1 C17 C16 114.4(4) . . ?
F2 C17 C16 109.8(3) . . ?
F3 C17 F1 107.5(4) . . ?
F3 C17 F2 106.9(4) . . ?
F3 C17 C16 111.1(4) . . ?
F4 C18 F5 106.4(3) . . ?
F4 C18 F6 106.1(4) . . ?
F4 C18 C16 111.7(4) . . ?
F5 C18 C16 114.2(3) . . ?
F6 C18 F5 107.7(4) . . ?
F6 C18 C16 110.3(4) . . ?
F7 C19 F8 106.2(4) . . ?
F7 C19 F9 106.1(4) . . ?
F7 C19 C16 111.3(3) . . ?
F8 C19 F9 107.3(3) . . ?
F8 C19 C16 111.0(3) . . ?
F9 C19 C16 114.4(4) . . ?
O3 C20 C21A 108.1(4) . . ?
O3 C20 C22A 110.2(4) . . ?
O3 C20 C23A 106.9(4) . . ?
C22A C20 C21A 112.0(6) . . ?
C22A C20 C23A 114.3(7) . . ?
C23A C20 C21A 104.9(6) . . ?
F10 C21 C20A 110.8(12) . . ?
F11 C21 F10 108.7(11) . . ?
F11 C21 F12 109.7(9) . . ?
F11 C21 C20A 108.5(9) . . ?
F12 C21 F10 106.4(10) . . ?
F12 C21 C20A 112.5(7) . . ?
F13 C22 F14 107.2(9) . . ?
F13 C22 C20A 110.6(13) . . ?
F14 C22 C20A 109.1(7) . . ?
F15 C22 F13 111.0(12) . . ?
F15 C22 F14 107.6(8) . . ?
F15 C22 C20A 111.1(8) . . ?
F16 C23 F17 108.9(10) . . ?
F16 C23 C20A 110.0(11) . . ?
F17 C23 C20A 109.9(10) . . ?
F18 C23 F16 109.9(9) . . ?
F18 C23 F17 108.1(10) . . ?
F18 C23 C20A 110.0(7) . . ?
F10A C21A C20 107.8(8) . . ?
F12A C21A C20 116.2(13) . . ?
F12A C21A F10A 104.1(10) . . ?
F11A C21A C20 112.7(13) . . ?
F11A C21A F10A 107.8(9) . . ?
F11A C21A F12A 107.7(12) . . ?
C21A F10A F12A 38.0(6) . . ?
C21A F10A F11A 35.1(6) . . ?
F12A F10A F11A 60.0(3) . . ?
C21A F12A F10A 38.0(6) . . ?
C21A F12A F11A 35.2(7) . . ?
F10A F12A F11A 60.1(3) . . ?
C21A F11A F10A 37.1(6) . . ?
C21A F11A F12A 37.1(7) . . ?
F12A F11A F10A 59.9(3) . . ?
F14A C22A C20 110.3(15) . . ?
F14A C22A F13A 108.1(11) . . ?
F15A C22A C20 111.0(13) . . ?
F15A C22A F14A 111.7(14) . . ?
F15A C22A F13A 109.0(11) . . ?
F13A C22A C20 106.7(8) . . ?
C22A F14A F15A 33.9(8) . . ?
C22A F14A F13A 36.6(7) . . ?
F13A F14A F15A 60.0(3) . . ?
C22A F15A F14A 34.4(8) . . ?
C22A F15A F13A 36.4(7) . . ?
F13A F15A F14A 60.0(3) . . ?
C22A F13A F14A 35.3(7) . . ?
C22A F13A F15A 34.6(6) . . ?
F15A F13A F14A 60.0(3) . . ?
F17A F18A F16A 60.0(3) . . ?
C23A F18A F16A 36.2(7) . . ?
C23A F18A F17A 37.2(7) . . ?
F17A F16A F18A 60.0(3) . . ?
C23A F16A F18A 35.8(8) . . ?
C23A F16A F17A 37.3(6) . . ?
F18A F17A F16A 60.1(3) . . ?
C23A F17A F18A 36.2(7) . . ?
C23A F17A F16A 36.6(6) . . ?
F18A C23A C20 113.3(17) . . ?
F18A C23A F16A 108.0(14) . . ?
F18A C23A F17A 106.7(12) . . ?
F16A C23A C20 108.8(11) . . ?
F16A C23A F17A 106.1(9) . . ?
F17A C23A C20 113.6(9) . . ?
O3 C20A C21 111.4(4) . . ?
O3 C20A C22 109.2(3) . . ?
O3 C20A C23 105.5(3) . . ?
C21 C20A C22 111.3(4) . . ?
C21 C20A C23 109.5(4) . . ?
C22 C20A C23 109.9(4) . . ?
O3 Si20 C25 112.3(8) . . ?
O3 Si20 C26 110.5(7) . . ?
O3 Si20 C24 113.4(7) . . ?
C25 Si20 C26 108.6(7) . . ?
C25 Si20 C24 106.9(7) . . ?
C26 Si20 C24 104.7(7) . . ?
Si20 C25 H25A 109.5 . . ?
Si20 C25 H25B 109.5 . . ?
Si20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si20 C26 H26A 109.5 . . ?
Si20 C26 H26B 109.5 . . ?
Si20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si20 C24 H24A 109.5 . . ?
Si20 C24 H24B 109.5 . . ?
Si20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F3A F1A F2A 59.7(3) . . ?
C17A F1A F2A 36.7(11) . . ?
C17A F1A F3A 33.7(11) . . ?
F3A F2A F1A 60.1(3) . . ?
C17A F2A F1A 37.5(9) . . ?
C17A F2A F3A 33.6(11) . . ?
F2A F3A F1A 60.2(3) . . ?
C17A F3A F1A 36.6(10) . . ?
C17A F3A F2A 35.7(11) . . ?
F6A F4A F5A 60.2(3) . . ?
C18A F4A F5A 37.0(10) . . ?
C18A F4A F6A 37.5(10) . . ?
F4A F5A F6A 59.8(3) . . ?
C18A F5A F4A 37.6(11) . . ?
C18A F5A F6A 37.0(10) . . ?
F4A F6A F5A 60.1(3) . . ?
C18A F6A F4A 37.9(12) . . ?
C18A F6A F5A 36.7(11) . . ?
F9A F7A F8A 60.0(3) . . ?
C19A F7A F8A 36.3(11) . . ?
C19A F7A F9A 38.3(11) . . ?
F9A F8A F7A 60.0(3) . . ?
C19A F8A F7A 34.8(11) . . ?
C19A F8A F9A 38.8(10) . . ?
F7A F9A F8A 60.1(3) . . ?
C19A F9A F7A 35.4(11) . . ?
C19A F9A F8A 37.5(11) . . ?
F1A C17A C16 104.5(14) . . ?
F2A C17A C16 111.5(16) . . ?
F2A C17A F1A 105.9(17) . . ?
F3A C17A C16 114.2(16) . . ?
F3A C17A F1A 109.7(17) . . ?
F3A C17A F2A 110.7(18) . . ?
F4A C18A C16 105.9(17) . . ?
F5A C18A C16 114.4(17) . . ?
F5A C18A F4A 105.4(16) . . ?
F5A C18A F6A 106.3(16) . . ?
F6A C18A C16 119.1(15) . . ?
F6A C18A F4A 104.6(18) . . ?
F7A C19A C16 111.1(16) . . ?
F7A C19A F8A 108.8(17) . . ?
F7A C19A F9A 106.3(18) . . ?
F8A C19A C16 117.8(19) . . ?
F8A C19A F9A 103.7(16) . . ?
F9A C19A C16 108.2(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O2 C16 C17 92.5(4) . . . . ?
Mo1 O2 C16 C18 -29.9(5) . . . . ?
Mo1 O2 C16 C19 -150.0(3) . . . . ?
Mo1 O2 C16 C17A 34.7(9) . . . . ?
Mo1 O2 C16 C18A -77.2(10) . . . . ?
Mo1 O2 C16 C19A 154.0(10) . . . . ?
Mo1 N1 C1 C2 -179.7(3) . . . . ?
Mo1 N1 C5 C4 179.7(3) . . . . ?
Mo1 N2 C6 C7 176.3(3) . . . . ?
Mo1 N2 C10 C9 -177.8(3) . . . . ?
Mo1 N3 C11 C12 178.2(2) . . . . ?
Mo1 N3 C15 C14 -178.8(3) . . . . ?
F1 F2 C17 F3 114.8(5) . . . . ?
F1 F2 C17 C16 -124.5(5) . . . . ?
F1 F3 C17 F2 -114.3(5) . . . . ?
F1 F3 C17 C16 125.9(5) . . . . ?
F2 F1 C17 F3 -114.4(5) . . . . ?
F2 F1 C17 C16 121.7(5) . . . . ?
F2 F3 C17 F1 114.3(5) . . . . ?
F2 F3 C17 C16 -119.8(5) . . . . ?
F3 F1 C17 F2 114.4(5) . . . . ?
F3 F1 C17 C16 -123.9(5) . . . . ?
F3 F2 C17 F1 -114.8(5) . . . . ?
F3 F2 C17 C16 120.7(5) . . . . ?
F4 F5 C18 F6 -113.5(5) . . . . ?
F4 F5 C18 C16 123.7(5) . . . . ?
F4 F6 C18 F5 113.6(5) . . . . ?
F4 F6 C18 C16 -121.1(5) . . . . ?
F5 F4 C18 F6 114.5(5) . . . . ?
F5 F4 C18 C16 -125.3(5) . . . . ?
F5 F6 C18 F4 -113.6(5) . . . . ?
F5 F6 C18 C16 125.2(5) . . . . ?
F6 F4 C18 F5 -114.5(5) . . . . ?
F6 F4 C18 C16 120.2(5) . . . . ?
F6 F5 C18 F4 113.5(5) . . . . ?
F6 F5 C18 C16 -122.8(5) . . . . ?
F7 F8 C19 F9 -113.2(5) . . . . ?
F7 F8 C19 C16 121.2(5) . . . . ?
F7 F9 C19 F8 113.2(5) . . . . ?
F7 F9 C19 C16 -123.2(5) . . . . ?
F8 F7 C19 F9 114.0(5) . . . . ?
F8 F7 C19 C16 -120.9(5) . . . . ?
F8 F9 C19 F7 -113.2(5) . . . . ?
F8 F9 C19 C16 123.6(5) . . . . ?
F9 F7 C19 F8 -114.0(5) . . . . ?
F9 F7 C19 C16 125.1(5) . . . . ?
F9 F8 C19 F7 113.2(5) . . . . ?
F9 F8 C19 C16 -125.7(5) . . . . ?
F10 F11 C21 F12 116.0(15) . . . . ?
F10 F11 C21 C20A -120.7(12) . . . . ?
F10 F12 C21 F11 -117.5(15) . . . . ?
F10 F12 C21 C20A 121.6(15) . . . . ?
F10 C21 C20A O3 45.3(9) . . . . ?
F10 C21 C20A C22 -76.8(10) . . . . ?
F10 C21 C20A C23 161.5(9) . . . . ?
F11 F10 C21 F12 -118.1(14) . . . . ?
F11 F10 C21 C20A 119.2(11) . . . . ?
F11 F12 C21 F10 117.5(15) . . . . ?
F11 F12 C21 C20A -120.9(13) . . . . ?
F11 C21 C20A O3 164.7(7) . . . . ?
F11 C21 C20A C22 42.5(9) . . . . ?
F11 C21 C20A C23 -79.1(8) . . . . ?
F12 F10 C21 F11 118.1(14) . . . . ?
F12 F10 C21 C20A -122.7(11) . . . . ?
F12 F11 C21 F10 -116.0(15) . . . . ?
F12 F11 C21 C20A 123.3(11) . . . . ?
F12 C21 C20A O3 -73.8(8) . . . . ?
F12 C21 C20A C22 164.1(7) . . . . ?
F12 C21 C20A C23 42.5(9) . . . . ?
F13 F14 C22 F15 -119.5(15) . . . . ?
F13 F14 C22 C20A 119.8(16) . . . . ?
F13 F15 C22 F14 117.1(13) . . . . ?
F13 F15 C22 C20A -123.5(12) . . . . ?
F13 C22 C20A O3 35.5(10) . . . . ?
F13 C22 C20A C21 158.9(10) . . . . ?
F13 C22 C20A C23 -79.7(11) . . . . ?
F14 F13 C22 F15 117.3(13) . . . . ?
F14 F13 C22 C20A -118.9(11) . . . . ?
F14 F15 C22 F13 -117.1(13) . . . . ?
F14 F15 C22 C20A 119.4(10) . . . . ?
F14 C22 C20A O3 -82.2(7) . . . . ?
F14 C22 C20A C21 41.2(8) . . . . ?
F14 C22 C20A C23 162.6(6) . . . . ?
F15 F13 C22 F14 -117.3(13) . . . . ?
F15 F13 C22 C20A 123.8(10) . . . . ?
F15 F14 C22 F13 119.5(15) . . . . ?
F15 F14 C22 C20A -120.6(11) . . . . ?
F15 C22 C20A O3 159.3(7) . . . . ?
F15 C22 C20A C21 -77.3(9) . . . . ?
F15 C22 C20A C23 44.1(9) . . . . ?
F16 F17 C23 F18 -119.4(14) . . . . ?
F16 F17 C23 C20A 120.5(12) . . . . ?
F16 F18 C23 F17 118.8(15) . . . . ?
F16 F18 C23 C20A -121.2(13) . . . . ?
F16 C23 C20A O3 166.1(7) . . . . ?
F16 C23 C20A C21 46.1(9) . . . . ?
F16 C23 C20A C22 -76.3(8) . . . . ?
F17 F16 C23 F18 118.3(14) . . . . ?
F17 F16 C23 C20A -120.5(11) . . . . ?
F17 F18 C23 F16 -118.8(15) . . . . ?
F17 F18 C23 C20A 120.0(13) . . . . ?
F17 C23 C20A O3 46.2(9) . . . . ?
F17 C23 C20A C21 -73.8(10) . . . . ?
F17 C23 C20A C22 163.8(9) . . . . ?
F18 F16 C23 F17 -118.3(14) . . . . ?
F18 F16 C23 C20A 121.2(11) . . . . ?
F18 F17 C23 F16 119.4(14) . . . . ?
F18 F17 C23 C20A -120.0(10) . . . . ?
F18 C23 C20A O3 -72.8(7) . . . . ?
F18 C23 C20A C21 167.3(6) . . . . ?
F18 C23 C20A C22 44.9(8) . . . . ?
O2 C16 C17 F1 -165.1(3) . . . . ?
O2 C16 C17 F2 -45.1(5) . . . . ?
O2 C16 C17 F3 73.0(4) . . . . ?
O2 C16 C18 F4 -46.3(4) . . . . ?
O2 C16 C18 F5 -167.1(4) . . . . ?
O2 C16 C18 F6 71.5(5) . . . . ?
O2 C16 C19 F7 74.7(4) . . . . ?
O2 C16 C19 F8 -43.3(4) . . . . ?
O2 C16 C19 F9 -165.0(3) . . . . ?
O2 C16 C17A F1A 175.5(11) . . . . ?
O2 C16 C17A F2A -70.6(16) . . . . ?
O2 C16 C17A F3A 55.7(17) . . . . ?
O2 C16 C18A F4A -80.2(14) . . . . ?
O2 C16 C18A F5A 164.2(15) . . . . ?
O2 C16 C18A F6A 37(2) . . . . ?
O2 C16 C19A F7A 43.0(19) . . . . ?
O2 C16 C19A F8A -83.5(18) . . . . ?
O2 C16 C19A F9A 159.4(12) . . . . ?
O3 C20 C21A F10A 79.5(7) . . . . ?
O3 C20 C21A F12A -36.8(12) . . . . ?
O3 C20 C21A F11A -161.7(10) . . . . ?
O3 C20 C22A F14A -35.7(13) . . . . ?
O3 C20 C22A F15A -160.0(11) . . . . ?
O3 C20 C22A F13A 81.4(8) . . . . ?
O3 C20 C23A F18A -47.1(13) . . . . ?
O3 C20 C23A F16A -167.2(8) . . . . ?
O3 C20 C23A F17A 74.9(8) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
N2 C6 C7 C8 1.4(5) . . . . ?
N3 C11 C12 C13 0.5(5) . . . . ?
C1 N1 C5 C4 0.4(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 N1 -0.3(6) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
C6 N2 C10 C9 -1.1(5) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 N2 1.7(6) . . . . ?
C10 N2 C6 C7 -0.5(5) . . . . ?
C11 N3 C15 C14 -1.2(5) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 N3 0.7(5) . . . . ?
C15 N3 C11 C12 0.5(5) . . . . ?
C17 C16 C18 F4 -170.6(3) . . . . ?
C17 C16 C18 F5 68.6(4) . . . . ?
C17 C16 C18 F6 -52.8(4) . . . . ?
C17 C16 C19 F7 -164.8(4) . . . . ?
C17 C16 C19 F8 77.1(4) . . . . ?
C17 C16 C19 F9 -44.5(4) . . . . ?
C18 C16 C17 F1 -39.5(5) . . . . ?
C18 C16 C17 F2 80.5(4) . . . . ?
C18 C16 C17 F3 -161.4(4) . . . . ?
C18 C16 C19 F7 -49.0(5) . . . . ?
C18 C16 C19 F8 -167.0(3) . . . . ?
C18 C16 C19 F9 71.3(4) . . . . ?
C19 C16 C17 F1 76.0(4) . . . . ?
C19 C16 C17 F2 -164.0(3) . . . . ?
C19 C16 C17 F3 -45.9(5) . . . . ?
C19 C16 C18 F4 74.6(4) . . . . ?
C19 C16 C18 F5 -46.2(5) . . . . ?
C19 C16 C18 F6 -167.6(4) . . . . ?
C20 C21A F10A F12A -124.0(15) . . . . ?
C20 C21A F10A F11A 121.8(16) . . . . ?
C20 C21A F12A F10A 118.3(13) . . . . ?
C20 C21A F12A F11A -127.5(17) . . . . ?
C20 C21A F11A F10A -118.8(13) . . . . ?
C20 C21A F11A F12A 129.5(16) . . . . ?
C20 C22A F14A F15A -123.9(16) . . . . ?
C20 C22A F14A F13A 116.2(13) . . . . ?
C20 C22A F15A F14A 123.5(18) . . . . ?
C20 C22A F15A F13A -117.1(15) . . . . ?
C20 C22A F13A F14A -118.5(17) . . . . ?
C20 C22A F13A F15A 119.9(17) . . . . ?
C21A C20 C22A F14A 84.8(13) . . . . ?
C21A C20 C22A F15A -39.6(14) . . . . ?
C21A C20 C22A F13A -158.1(8) . . . . ?
C21A C20 C23A F18A -161.7(12) . . . . ?
C21A C20 C23A F16A 78.1(10) . . . . ?
C21A C20 C23A F17A -39.8(10) . . . . ?
F10A C21A F12A F11A 114.2(13) . . . . ?
F10A C21A F11A F12A -111.7(14) . . . . ?
F12A C21A F10A F11A -114.2(15) . . . . ?
F12A C21A F11A F10A 111.7(14) . . . . ?
F11A C21A F10A F12A 114.2(15) . . . . ?
F11A C21A F12A F10A -114.2(13) . . . . ?
C22A C20 C21A F10A -42.2(9) . . . . ?
C22A C20 C21A F12A -158.4(11) . . . . ?
C22A C20 C21A F11A 76.6(12) . . . . ?
C22A C20 C23A F18A 75.2(13) . . . . ?
C22A C20 C23A F16A -45.0(11) . . . . ?
C22A C20 C23A F17A -162.9(8) . . . . ?
F14A C22A F15A F13A 119.4(17) . . . . ?
F14A C22A F13A F15A -121.6(18) . . . . ?
F15A C22A F14A F13A -119.9(16) . . . . ?
F15A C22A F13A F14A 121.6(18) . . . . ?
F13A C22A F14A F15A 119.9(16) . . . . ?
F13A C22A F15A F14A -119.4(17) . . . . ?
F18A F16A C23A C20 123.4(18) . . . . ?
F18A F16A C23A F17A -114.0(17) . . . . ?
F18A F17A C23A C20 -126(2) . . . . ?
F18A F17A C23A F16A 115.0(18) . . . . ?
F16A F18A C23A C20 -120.6(16) . . . . ?
F16A F18A C23A F17A 113.6(14) . . . . ?
F16A F17A C23A C20 119.5(14) . . . . ?
F16A F17A C23A F18A -115.0(18) . . . . ?
F17A F18A C23A C20 125.7(15) . . . . ?
F17A F18A C23A F16A -113.6(14) . . . . ?
F17A F16A C23A C20 -122.5(12) . . . . ?
F17A F16A C23A F18A 114.0(17) . . . . ?
C23A C20 C21A F10A -166.7(8) . . . . ?
C23A C20 C21A F12A 77.0(12) . . . . ?
C23A C20 C21A F11A -48.0(12) . . . . ?
C23A C20 C22A F14A -156.1(12) . . . . ?
C23A C20 C22A F15A 79.6(13) . . . . ?
C23A C20 C22A F13A -39.0(10) . . . . ?
F1A F2A C17A C16 -113(2) . . . . ?
F1A F2A C17A F3A 119(2) . . . . ?
F1A F3A C17A C16 117(2) . . . . ?
F1A F3A C17A F2A -116(2) . . . . ?
F2A F1A C17A C16 118(2) . . . . ?
F2A F1A C17A F3A -119(3) . . . . ?
F2A F3A C17A C16 -127(2) . . . . ?
F2A F3A C17A F1A 116(2) . . . . ?
F3A F1A C17A C16 -123(2) . . . . ?
F3A F1A C17A F2A 119(3) . . . . ?
F3A F2A C17A C16 128(2) . . . . ?
F3A F2A C17A F1A -119(2) . . . . ?
F4A F5A C18A C16 116(2) . . . . ?
F4A F5A C18A F6A -111(2) . . . . ?
F4A F6A C18A C16 -118(3) . . . . ?
F4A F6A C18A F5A 111(2) . . . . ?
F5A F4A C18A C16 -122(2) . . . . ?
F5A F4A C18A F6A 112(2) . . . . ?
F5A F6A C18A C16 131(3) . . . . ?
F5A F6A C18A F4A -111(2) . . . . ?
F6A F4A C18A C16 127(2) . . . . ?
F6A F4A C18A F5A -112(2) . . . . ?
F6A F5A C18A C16 -134(3) . . . . ?
F6A F5A C18A F4A 111(2) . . . . ?
F7A F8A C19A C16 128(3) . . . . ?
F7A F8A C19A F9A -113(2) . . . . ?
F7A F9A C19A C16 -119(2) . . . . ?
F7A F9A C19A F8A 115(2) . . . . ?
F8A F7A C19A C16 -131(3) . . . . ?
F8A F7A C19A F9A 111(2) . . . . ?
F8A F9A C19A C16 126(2) . . . . ?
F8A F9A C19A F7A -115(2) . . . . ?
F9A F7A C19A C16 118(2) . . . . ?
F9A F7A C19A F8A -111(2) . . . . ?
F9A F8A C19A C16 -120(2) . . . . ?
F9A F8A C19A F7A 113(2) . . . . ?
C17A C16 C18A F4A 165.5(14) . . . . ?
C17A C16 C18A F5A 50.0(19) . . . . ?
C17A C16 C18A F6A -77(2) . . . . ?
C17A C16 C19A F7A 163.3(16) . . . . ?
C17A C16 C19A F8A 37(2) . . . . ?
C17A C16 C19A F9A -80.4(17) . . . . ?
C18A C16 C17A F1A -76.2(16) . . . . ?
C18A C16 C17A F2A 37.7(18) . . . . ?
C18A C16 C17A F3A 164.0(16) . . . . ?
C18A C16 C19A F7A -75(2) . . . . ?
C18A C16 C19A F8A 158.8(17) . . . . ?
C18A C16 C19A F9A 42(2) . . . . ?
C19A C16 C17A F1A 54.0(17) . . . . ?
C19A C16 C17A F2A 167.9(15) . . . . ?
C19A C16 C17A F3A -65.8(18) . . . . ?
C19A C16 C18A F4A 43(2) . . . . ?
C19A C16 C18A F5A -73(2) . . . . ?
C19A C16 C18A F6A 160.1(18) . . . . ?

_olex2_exptl_crystal_mounting_method 'paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_dn338
_database_code_depnum_ccdc_archive 'CCDC 2482767'
loop_
_audit_author_name
_audit_author_address
'Darryl Nater'
;Max Planck Institute for Chemical Energy Conversion
Germany
;
_audit_update_record             
;
2025-08-25 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_dn338               
;
PROBLEM: Check Calcd Resid. Dens.  0.09Ang From C9              3.23 eA-3
RESPONSE: High Residual density due to extensive disorder in the ligands
;
# Added during the CSD deposition process: Monday 25 August 2025 09:17 PM
# end Validation Reply Form

_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23.1 H24.1 F27.9 Mo2 O8 Si0.9'
_chemical_formula_sum            'C23.10 H24.10 F27.90 Mo2 O8 Si0.90'
_chemical_formula_weight         1176.98
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.8082(4)
_cell_length_b                   17.7991(5)
_cell_length_c                   10.1192(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.743(4)
_cell_angle_gamma                90
_cell_volume                     1820.50(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.4360
_cell_measurement_theta_min      2.1660
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7482
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8070.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            67950
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.317
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4948
_reflns_number_total             5288
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.225
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.090
_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)+(0.1443P)²+10.0962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C5A
 1.42 with sigma of 0.004
 O3-Si5
 1.64 with sigma of 0.004
 C9-C10A = C9-C11A = C9-C12A = C9-C12B = C5A-C6A = C5A-C7A = C5A-C8A
 1.52 with sigma of 0.01
 C5A-C6A \\sim C5A-C7A \\sim C5A-C8A
 with sigma of 0.02
 C7A-F4A \\sim C7A-F5A
 with sigma of 0.02
 F16-F17 \\sim F16-F18A \\sim F17-F18A \\sim F17-F18B \\sim F18B-F16
 with sigma of 0.02
 F10-F11 \\sim F10-F12A \\sim F11-F12A \\sim F10-F12B \\sim F11-F12B
 with sigma of 0.02
 F13-F14 \\sim F13-F15A \\sim F14-F15A \\sim F13-F15B \\sim F14-F15B
 with sigma of 0.02
 C11A-F13 \\sim C11A-F14 \\sim C11A-F15A \\sim C11B-F13 \\sim C11B-F14 \\sim
C11B-F15B
 with sigma of 0.02
 C12A-F16 \\sim C12A-F17 \\sim C12A-F18A \\sim C12B-F16 \\sim C12B-F17 \\sim
C12B-F18B
 with sigma of 0.02
 C10A-F10 \\sim C10A-F11 \\sim C10A-F12A \\sim C10B-F10 \\sim C10B-F11 \\sim
C10B-F12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12B) = Uanis(C12A)
Uanis(F12B) = Uanis(F10)
Uanis(F15B) = Uanis(F14)
Uanis(C5A) = Uanis(C6A)
Uanis(C9) = Uanis(O4)
Uanis(C7B) = Uanis(C6B)
Uanis(C7A) = Uanis(C6A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Si5(0.45) C6B(0.45) H6BA(0.45) H6BB(0.45) H6BC(0.45) C7B(0.45)
 H7BA(0.45) H7BB(0.45) H7BC(0.45) C8B(0.45) H8BA(0.45) H8BB(0.45) H8BC(0.45)
 C5A(0.55) C6A(0.55) C7A(0.55) C8A(0.55) F1A(0.55) F2A(0.55) F3A(0.55)
 F4A(0.55) F5A(0.55) F6A(0.55) F7A(0.55) F8A(0.55) F9A(0.55) C10A(0.59)
 C11A(0.59) C12A(0.59) F12A(0.59) F15A(0.59) F18A(0.59) C10B(0.41) C11B(0.41)
 C12B(0.41) F12B(0.41) F15B(0.41) F18B(0.41)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
6.b Idealised Me refined as rotating group:
 C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC)
;
_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
Mo1 Mo 0.46224(4) 0.54078(2) 0.07100(4) 0.0242(2) Uani 1 1 d . . . . .
O1 O 0.4874(4) 0.4395(2) 0.1019(4) 0.0261(6) Uani 1 1 d . . . . .
O2 O 0.4064(5) 0.5365(2) 0.2594(4) 0.0326(8) Uani 1 1 d . . . . .
O3 O 0.5974(4) 0.6061(2) 0.1855(4) 0.0353(8) Uani 1 1 d D . . . .
O4 O 0.2801(3) 0.5744(2) -0.0237(4) 0.0298(6) Uani 1 1 d . . . . .
C1 C 0.3295(8) 0.4750(4) 0.2864(7) 0.0460(15) Uani 1 1 d . . . . .
H1A H 0.381967 0.429449 0.310500 0.055 Uiso 1 1 calc R U . . .
H1B H 0.251161 0.465393 0.204089 0.055 Uiso 1 1 calc R U . . .
C2 C 0.2922(7) 0.5012(4) 0.4090(7) 0.0471(14) Uani 1 1 d . . . . .
H2A H 0.363874 0.493697 0.498445 0.057 Uiso 1 1 calc R U . . .
H2B H 0.213532 0.475754 0.411194 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2664(10) 0.5842(5) 0.3746(11) 0.066(2) Uani 1 1 d . . . . .
H3A H 0.273312 0.612912 0.458430 0.079 Uiso 1 1 calc R U . . .
H3B H 0.179570 0.592095 0.303449 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3755(8) 0.6056(4) 0.3190(8) 0.0483(15) Uani 1 1 d . . . . .
H4A H 0.345110 0.644234 0.247107 0.058 Uiso 1 1 calc R U . . .
H4B H 0.452770 0.624031 0.394950 0.058 Uiso 1 1 calc R U . . .
Si5 Si 0.7116(2) 0.66793(13) 0.1948(3) 0.0099(4) Uani 0.45 1 d D . P A -1
C6B C 0.6327(11) 0.7647(6) 0.1495(12) 0.0244(14) Uani 0.45 1 d . . P A -1
H6BA H 0.620597 0.776653 0.053256 0.037 Uiso 0.45 1 calc R U P A -1
H6BB H 0.689301 0.801491 0.211089 0.037 Uiso 0.45 1 calc R U P A -1
H6BC H 0.548473 0.764646 0.161488 0.037 Uiso 0.45 1 calc R U P A -1
C7B C 0.8297(12) 0.6632(6) 0.3827(13) 0.0244(14) Uani 0.45 1 d . . P A -1
H7BA H 0.810905 0.703343 0.436150 0.037 Uiso 0.45 1 calc R U P A -1
H7BB H 0.918807 0.668038 0.384621 0.037 Uiso 0.45 1 calc R U P A -1
H7BC H 0.819768 0.615893 0.423323 0.037 Uiso 0.45 1 calc R U P A -1
C8B C 0.7979(12) 0.6445(7) 0.0710(11) 0.0190(17) Uani 0.45 1 d . . P A -1
H8BA H 0.871535 0.612128 0.117336 0.028 Uiso 0.45 1 calc R U P A -1
H8BB H 0.829215 0.689873 0.042051 0.028 Uiso 0.45 1 calc R U P A -1
H8BC H 0.737653 0.619510 -0.010438 0.028 Uiso 0.45 1 calc R U P A -1
C5A C 0.7009(12) 0.6590(8) 0.1996(18) 0.063(2) Uani 0.55 1 d D . P A 1
C6A C 0.6382(17) 0.7375(10) 0.174(2) 0.063(2) Uani 0.55 1 d D . P A 1
C7A C 0.8053(19) 0.6571(9) 0.3501(19) 0.063(2) Uani 0.55 1 d D . P A 1
C8A C 0.781(3) 0.6470(15) 0.103(3) 0.078(5) Uani 0.55 1 d D . P A 1
F1A F 0.7071(18) 0.7907(8) 0.1568(18) 0.114(5) Uani 0.55 1 d . . P A 1
F2A F 0.5890(17) 0.7524(12) 0.273(2) 0.132(6) Uani 0.55 1 d . . P A 1
F3A F 0.528(2) 0.7314(12) 0.061(2) 0.150(7) Uani 0.55 1 d . . P A 1
F4A F 0.8827(16) 0.5983(10) 0.3685(17) 0.120(5) Uani 0.55 1 d D . P A 1
F5A F 0.8831(17) 0.7143(9) 0.3880(15) 0.114(5) Uani 0.55 1 d D . P A 1
F6A F 0.7587(18) 0.6466(11) 0.4500(16) 0.118(5) Uani 0.55 1 d . . P A 1
F7A F 0.8933(16) 0.6830(10) 0.132(2) 0.128(6) Uani 0.55 1 d . . P A 1
F8A F 0.8065(17) 0.5745(9) 0.0835(19) 0.112(4) Uani 0.55 1 d . . P A 1
F9A F 0.7118(19) 0.6692(9) -0.0306(16) 0.117(5) Uani 0.55 1 d . . P A 1
C9 C 0.1888(4) 0.6152(3) -0.1424(5) 0.0298(6) Uani 1 1 d D . . . .
F10 F -0.0384(5) 0.6461(3) -0.2110(7) 0.0783(14) Uani 1 1 d D . . . .
F11 F 0.0328(5) 0.5709(4) -0.0370(7) 0.0800(16) Uani 1 1 d D . . . .
F13 F 0.0946(6) 0.6175(5) -0.3860(6) 0.107(3) Uani 1 1 d D . . . .
F14 F 0.2470(6) 0.5347(4) -0.2948(6) 0.0800(17) Uani 1 1 d D . . . .
F16 F 0.1549(7) 0.7408(4) -0.2162(8) 0.111(3) Uani 1 1 d D . . . .
F17 F 0.3305(6) 0.7186(4) -0.0384(8) 0.098(2) Uani 1 1 d D . . . .
C10A C 0.0667(8) 0.6292(6) -0.1003(10) 0.050(2) Uani 0.59 1 d D . P B 1
C11A C 0.1428(9) 0.5674(6) -0.2784(10) 0.059(2) Uani 0.59 1 d D . P B 1
C12A C 0.2518(10) 0.6877(5) -0.1648(12) 0.063(2) Uani 0.59 1 d D . P B 1
F12A F 0.0975(10) 0.6831(5) -0.0013(10) 0.074(3) Uani 0.59 1 d D . P B 1
F15A F 0.0568(8) 0.5129(5) -0.2760(12) 0.077(3) Uani 0.59 1 d D . P B 1
F18A F 0.3275(9) 0.6766(6) -0.2408(10) 0.077(3) Uani 0.59 1 d D . P B 1
C10B C 0.0444(15) 0.5914(8) -0.1549(14) 0.060(3) Uani 0.41 1 d D . P B 2
C11B C 0.2132(12) 0.6064(8) -0.2828(16) 0.068(3) Uani 0.41 1 d D . P B 2
C12B C 0.1992(12) 0.6987(6) -0.0967(13) 0.063(2) Uani 0.41 1 d D . P B 2
F12B F 0.0256(15) 0.5299(8) -0.2320(15) 0.0783(14) Uani 0.41 1 d D . P B 2
F15B F 0.3069(14) 0.6548(9) -0.2812(17) 0.0800(17) Uani 0.41 1 d D . P B 2
F18B F 0.1485(16) 0.7215(11) 0.0016(17) 0.117(6) Uani 0.41 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 2.3812(8) 3_665 ?
Mo1 O1 1.833(4) . ?
Mo1 O1 2.039(3) 3_665 ?
Mo1 O2 2.195(4) . ?
Mo1 O3 1.905(3) . ?
Mo1 O4 1.954(3) . ?
O2 C1 1.458(7) . ?
O2 C4 1.459(7) . ?
O3 Si5 1.631(3) . ?
O3 C5A 1.429(4) . ?
O4 C9 1.451(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.521(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.524(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
Si5 C6B 1.904(12) . ?
Si5 C7B 1.880(11) . ?
Si5 C8B 1.854(11) . ?
Si5 C6A 1.446(18) . ?
Si5 C7A 1.551(18) . ?
Si5 C8A 1.438(19) . ?
Si5 F1A 2.217(14) . ?
Si5 F3A 2.270(17) . ?
Si5 F7A 2.285(14) . ?
Si5 F9A 2.281(14) . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C6B C5A 2.019(17) . ?
C6B C6A 0.538(16) . ?
C6B F1A 0.909(18) . ?
C6B F2A 1.50(2) . ?
C6B F3A 1.31(2) . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C7B C5A 1.885(19) . ?
C7B F4A 1.32(2) . ?
C7B F5A 1.068(19) . ?
C7B F6A 1.23(2) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8B C5A 1.955(18) . ?
C8B F7A 1.210(19) . ?
C8B F8A 1.25(2) . ?
C8B F9A 1.20(2) . ?
C5A C6A 1.536(9) . ?
C5A C7A 1.542(9) . ?
C5A C8A 1.537(9) . ?
C6A F1A 1.26(2) . ?
C6A F2A 1.31(2) . ?
C6A F3A 1.34(2) . ?
C7A F4A 1.311(18) . ?
C7A F5A 1.289(16) . ?
C7A F6A 1.29(3) . ?
C8A F7A 1.31(3) . ?
C8A F8A 1.35(3) . ?
C8A F9A 1.35(3) . ?
C9 C10A 1.544(8) . ?
C9 C11A 1.543(8) . ?
C9 C12A 1.513(8) . ?
C9 C10B 1.579(17) . ?
C9 C11B 1.542(17) . ?
C9 C12B 1.547(9) . ?
F10 C10A 1.317(10) . ?
F10 C10B 1.308(12) . ?
F11 C10A 1.337(10) . ?
F11 C10B 1.296(12) . ?
F13 C11A 1.360(11) . ?
F13 C11B 1.351(12) . ?
F14 C11A 1.330(10) . ?
F14 C11B 1.344(13) . ?
F16 C12A 1.370(10) . ?
F16 C12B 1.358(12) . ?
F17 C12A 1.375(11) . ?
F17 C12B 1.377(12) . ?
C10A F12A 1.341(11) . ?
C11A F15A 1.349(11) . ?
C12A F18A 1.321(11) . ?
C10B F12B 1.318(13) . ?
C11B F15B 1.325(13) . ?
C12B F18B 1.358(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 Mo1 56.06(11) . 3_665 ?
O1 Mo1 Mo1 48.24(10) 3_665 3_665 ?
O1 Mo1 O1 104.30(13) . 3_665 ?
O1 Mo1 O2 172.07(14) 3_665 . ?
O1 Mo1 O2 83.55(14) . . ?
O1 Mo1 O3 117.47(18) . . ?
O1 Mo1 O4 116.58(16) . . ?
O2 Mo1 Mo1 139.60(10) . 3_665 ?
O3 Mo1 Mo1 112.74(12) . 3_665 ?
O3 Mo1 O1 92.10(15) . 3_665 ?
O3 Mo1 O2 83.12(16) . . ?
O3 Mo1 O4 122.25(18) . . ?
O4 Mo1 Mo1 113.09(12) . 3_665 ?
O4 Mo1 O1 93.19(15) . 3_665 ?
O4 Mo1 O2 84.10(16) . . ?
Mo1 O1 Mo1 75.70(13) . 3_665 ?
C1 O2 Mo1 122.6(3) . . ?
C1 O2 C4 109.0(5) . . ?
C4 O2 Mo1 120.2(3) . . ?
Si5 O3 Mo1 148.0(3) . . ?
C5A O3 Mo1 150.0(8) . . ?
C5A O3 Si5 2.5(7) . . ?
C9 O4 Mo1 146.2(3) . . ?
O2 C1 H1A 110.7 . . ?
O2 C1 H1B 110.7 . . ?
O2 C1 C2 105.0(5) . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
C1 C2 H2A 111.6 . . ?
C1 C2 H2B 111.6 . . ?
C1 C2 C3 101.1(6) . . ?
H2A C2 H2B 109.4 . . ?
C3 C2 H2A 111.6 . . ?
C3 C2 H2B 111.6 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C2 C3 C4 103.0(6) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
O2 C4 C3 105.2(5) . . ?
O2 C4 H4A 110.7 . . ?
O2 C4 H4B 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
O3 Si5 C6B 109.3(4) . . ?
O3 Si5 C7B 104.9(4) . . ?
O3 Si5 C8B 111.2(4) . . ?
O3 Si5 F1A 133.3(5) . . ?
O3 Si5 F3A 79.4(6) . . ?
O3 Si5 F7A 140.5(4) . . ?
O3 Si5 F9A 102.6(4) . . ?
C6B Si5 F1A 24.0(5) . . ?
C6B Si5 F3A 35.3(6) . . ?
C6B Si5 F7A 100.5(6) . . ?
C6B Si5 F9A 84.8(6) . . ?
C7B Si5 C6B 111.7(5) . . ?
C7B Si5 F1A 100.6(6) . . ?
C7B Si5 F3A 139.7(7) . . ?
C7B Si5 F7A 86.8(7) . . ?
C7B Si5 F9A 140.4(7) . . ?
C8B Si5 C6B 109.3(5) . . ?
C8B Si5 C7B 110.4(6) . . ?
C8B Si5 F1A 95.1(6) . . ?
C8B Si5 F3A 104.6(7) . . ?
C8B Si5 F7A 31.9(6) . . ?
C8B Si5 F9A 31.6(6) . . ?
C6A Si5 O3 101.8(7) . . ?
C6A Si5 C6B 9.7(9) . . ?
C6A Si5 C7B 108.9(9) . . ?
C6A Si5 C8B 118.5(9) . . ?
C6A Si5 C7A 112.3(10) . . ?
C6A Si5 F1A 32.1(8) . . ?
C6A Si5 F3A 33.7(9) . . ?
C6A Si5 F7A 110.0(9) . . ?
C6A Si5 F9A 92.5(9) . . ?
C7A Si5 O3 100.6(7) . . ?
C7A Si5 C6B 115.6(7) . . ?
C7A Si5 C7B 4.8(8) . . ?
C7A Si5 C8B 110.6(9) . . ?
C7A Si5 F1A 105.3(7) . . ?
C7A Si5 F3A 141.8(9) . . ?
C7A Si5 F7A 88.8(10) . . ?
C7A Si5 F9A 141.5(10) . . ?
C8A Si5 O3 110.3(11) . . ?
C8A Si5 C6B 111.8(12) . . ?
C8A Si5 C7B 108.7(13) . . ?
C8A Si5 C8B 2.5(14) . . ?
C8A Si5 C6A 121.0(14) . . ?
C8A Si5 C7A 108.7(15) . . ?
C8A Si5 F1A 97.3(12) . . ?
C8A Si5 F3A 106.9(14) . . ?
C8A Si5 F7A 32.0(12) . . ?
C8A Si5 F9A 33.8(13) . . ?
F1A Si5 F3A 56.3(7) . . ?
F1A Si5 F7A 78.7(7) . . ?
F1A Si5 F9A 79.9(6) . . ?
F3A Si5 F7A 115.6(8) . . ?
F3A Si5 F9A 73.1(8) . . ?
F9A Si5 F7A 54.2(7) . . ?
Si5 C6B H6BA 109.5 . . ?
Si5 C6B H6BB 109.5 . . ?
Si5 C6B H6BC 109.5 . . ?
Si5 C6B C5A 5.2(3) . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5A C6B H6BA 111.6 . . ?
C5A C6B H6BB 112.4 . . ?
C5A C6B H6BC 104.3 . . ?
C6A C6B Si5 27(2) . . ?
C6A C6B H6BA 128.7 . . ?
C6A C6B H6BB 111.8 . . ?
C6A C6B H6BC 83.9 . . ?
C6A C6B C5A 22(2) . . ?
C6A C6B F1A 118(3) . . ?
C6A C6B F2A 60(3) . . ?
C6A C6B F3A 81(3) . . ?
F1A C6B Si5 97.7(14) . . ?
F1A C6B H6BA 76.5 . . ?
F1A C6B H6BB 42.0 . . ?
F1A C6B H6BC 147.3 . . ?
F1A C6B C5A 102.8(14) . . ?
F1A C6B F2A 122.6(16) . . ?
F1A C6B F3A 144.3(19) . . ?
F2A C6B Si5 85.1(9) . . ?
F2A C6B H6BA 155.2 . . ?
F2A C6B H6BB 82.9 . . ?
F2A C6B H6BC 45.8 . . ?
F2A C6B C5A 81.4(11) . . ?
F3A C6B Si5 87.8(10) . . ?
F3A C6B H6BA 68.4 . . ?
F3A C6B H6BB 161.7 . . ?
F3A C6B H6BC 57.1 . . ?
F3A C6B C5A 84.3(11) . . ?
F3A C6B F2A 93.0(14) . . ?
Si5 C7B H7BA 109.5 . . ?
Si5 C7B H7BB 109.5 . . ?
Si5 C7B H7BC 109.5 . . ?
Si5 C7B C5A 6.5(3) . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C5A C7B H7BA 110.7 . . ?
C5A C7B H7BB 114.2 . . ?
C5A C7B H7BC 103.3 . . ?
F4A C7B Si5 95.4(9) . . ?
F4A C7B H7BA 154.0 . . ?
F4A C7B H7BB 67.0 . . ?
F4A C7B H7BC 52.9 . . ?
F4A C7B C5A 93.2(11) . . ?
F5A C7B Si5 100.0(12) . . ?
F5A C7B H7BA 63.7 . . ?
F5A C7B H7BB 53.4 . . ?
F5A C7B H7BC 150.0 . . ?
F5A C7B C5A 106.4(13) . . ?
F5A C7B F4A 120.3(16) . . ?
F5A C7B F6A 127.5(16) . . ?
F6A C7B Si5 103.8(10) . . ?
F6A C7B H7BA 64.4 . . ?
F6A C7B H7BB 146.0 . . ?
F6A C7B H7BC 50.6 . . ?
F6A C7B C5A 98.4(11) . . ?
F6A C7B F4A 103.2(14) . . ?
Si5 C8B H8BA 109.5 . . ?
Si5 C8B H8BB 109.5 . . ?
Si5 C8B H8BC 109.5 . . ?
Si5 C8B C5A 5.6(3) . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C5A C8B H8BA 107.5 . . ?
C5A C8B H8BB 115.0 . . ?
C5A C8B H8BC 105.7 . . ?
F7A C8B Si5 94.1(10) . . ?
F7A C8B H8BA 71.5 . . ?
F7A C8B H8BB 49.5 . . ?
F7A C8B H8BC 153.8 . . ?
F7A C8B C5A 98.5(11) . . ?
F7A C8B F8A 119.5(15) . . ?
F8A C8B Si5 101.1(9) . . ?
F8A C8B H8BA 48.2 . . ?
F8A C8B H8BB 147.7 . . ?
F8A C8B H8BC 68.2 . . ?
F8A C8B C5A 95.8(10) . . ?
F9A C8B Si5 94.2(10) . . ?
F9A C8B H8BA 153.6 . . ?
F9A C8B H8BB 71.4 . . ?
F9A C8B H8BC 49.4 . . ?
F9A C8B C5A 95.0(11) . . ?
F9A C8B F7A 119.5(15) . . ?
F9A C8B F8A 117.2(14) . . ?
O3 C5A C6B 112.6(10) . . ?
O3 C5A C7B 113.8(10) . . ?
O3 C5A C8B 115.7(11) . . ?
O3 C5A C6A 107.4(12) . . ?
O3 C5A C7A 110.9(11) . . ?
O3 C5A C8A 116.4(14) . . ?
C7B C5A C6B 106.6(8) . . ?
C7B C5A C8B 106.0(8) . . ?
C8B C5A C6B 100.9(7) . . ?
C6A C5A C6B 7.7(8) . . ?
C6A C5A C7B 104.8(11) . . ?
C6A C5A C8B 108.5(11) . . ?
C6A C5A C7A 108.0(14) . . ?
C6A C5A C8A 109.6(16) . . ?
C7A C5A C6B 110.0(10) . . ?
C7A C5A C7B 3.6(8) . . ?
C7A C5A C8B 106.1(12) . . ?
C8A C5A C6B 102.0(13) . . ?
C8A C5A C7B 104.2(14) . . ?
C8A C5A C8B 1.9(13) . . ?
C8A C5A C7A 104.2(16) . . ?
Si5 C6A C5A 7.4(3) . . ?
C6B C6A Si5 143(3) . . ?
C6B C6A C5A 150(3) . . ?
C6B C6A F1A 40(2) . . ?
C6B C6A F2A 100(3) . . ?
C6B C6A F3A 76(3) . . ?
F1A C6A Si5 110.1(15) . . ?
F1A C6A C5A 117.5(14) . . ?
F1A C6A F2A 112.1(18) . . ?
F1A C6A F3A 109.5(19) . . ?
F2A C6A Si5 114.4(17) . . ?
F2A C6A C5A 109.3(18) . . ?
F2A C6A F3A 101.0(18) . . ?
F3A C6A Si5 109.3(16) . . ?
F3A C6A C5A 106.0(16) . . ?
C5A C7A Si5 7.9(3) . . ?
F4A C7A Si5 113.4(14) . . ?
F4A C7A C5A 111.4(14) . . ?
F5A C7A Si5 109.1(14) . . ?
F5A C7A C5A 116.7(14) . . ?
F5A C7A F4A 105.8(17) . . ?
F5A C7A F6A 106.0(16) . . ?
F6A C7A Si5 121.0(16) . . ?
F6A C7A C5A 115.1(17) . . ?
F6A C7A F4A 100.3(16) . . ?
Si5 C8A C5A 7.3(4) . . ?
F7A C8A Si5 112(2) . . ?
F7A C8A C5A 118.4(19) . . ?
F7A C8A F8A 106(2) . . ?
F7A C8A F9A 103(2) . . ?
F8A C8A Si5 121.4(18) . . ?
F8A C8A C5A 114.4(19) . . ?
F8A C8A F9A 102(2) . . ?
F9A C8A Si5 110(2) . . ?
F9A C8A C5A 111(2) . . ?
C6B F1A Si5 58.3(11) . . ?
C6B F1A C6A 22.2(11) . . ?
C6A F1A Si5 37.8(9) . . ?
C6A F2A C6B 20.7(8) . . ?
C6B F3A Si5 57.0(8) . . ?
C6B F3A C6A 23.4(8) . . ?
C6A F3A Si5 36.9(9) . . ?
C7A F4A C7B 15.7(8) . . ?
C7B F5A C7A 13.8(11) . . ?
C7B F6A C7A 16.1(8) . . ?
C8B F7A Si5 54.1(7) . . ?
C8B F7A C8A 18.8(10) . . ?
C8A F7A Si5 35.6(10) . . ?
C8B F8A C8A 18.2(9) . . ?
C8B F9A Si5 54.2(7) . . ?
C8B F9A C8A 17.9(10) . . ?
C8A F9A Si5 36.4(10) . . ?
O4 C9 C10A 104.4(5) . . ?
O4 C9 C11A 111.8(5) . . ?
O4 C9 C12A 109.9(5) . . ?
O4 C9 C10B 107.1(5) . . ?
O4 C9 C11B 115.0(5) . . ?
O4 C9 C12B 106.1(6) . . ?
C11A C9 C10A 107.3(6) . . ?
C12A C9 C10A 112.3(6) . . ?
C12A C9 C11A 110.9(7) . . ?
C11B C9 C10B 112.7(8) . . ?
C11B C9 C12B 110.8(8) . . ?
C12B C9 C10B 104.3(8) . . ?
F10 C10A C9 111.5(7) . . ?
F10 C10A F11 106.6(7) . . ?
F10 C10A F12A 112.5(8) . . ?
F11 C10A C9 114.5(7) . . ?
F11 C10A F12A 103.6(8) . . ?
F12A C10A C9 108.1(7) . . ?
F13 C11A C9 105.3(7) . . ?
F14 C11A C9 109.5(7) . . ?
F14 C11A F13 106.7(8) . . ?
F14 C11A F15A 107.9(8) . . ?
F15A C11A C9 112.8(8) . . ?
F15A C11A F13 114.5(8) . . ?
F16 C12A C9 108.7(7) . . ?
F16 C12A F17 102.4(8) . . ?
F17 C12A C9 111.4(8) . . ?
F18A C12A C9 111.3(8) . . ?
F18A C12A F16 115.5(9) . . ?
F18A C12A F17 107.1(8) . . ?
F10 C10B C9 109.8(10) . . ?
F10 C10B F12B 115.1(12) . . ?
F11 C10B C9 114.7(10) . . ?
F11 C10B F10 109.6(10) . . ?
F11 C10B F12B 105.4(11) . . ?
F12B C10B C9 102.2(11) . . ?
F13 C11B C9 105.8(9) . . ?
F14 C11B C9 108.7(10) . . ?
F14 C11B F13 106.4(10) . . ?
F15B C11B C9 107.6(13) . . ?
F15B C11B F13 115.2(12) . . ?
F15B C11B F14 112.8(11) . . ?
F16 C12B C9 107.4(8) . . ?
F16 C12B F17 103.0(9) . . ?
F17 C12B C9 109.3(8) . . ?
F18B C12B C9 120.0(12) . . ?
F18B C12B F16 112.4(11) . . ?
F18B C12B F17 103.4(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O2 C1 C2 -169.7(4) . . . . ?
Mo1 O2 C4 C3 145.1(6) . . . . ?
Mo1 O3 Si5 C6B 83.6(6) . . . . ?
Mo1 O3 Si5 C7B -156.5(6) . . . . ?
Mo1 O3 Si5 C8B -37.2(7) . . . . ?
Mo1 O3 Si5 C6A 90.0(10) . . . . ?
Mo1 O3 Si5 C7A -154.3(9) . . . . ?
Mo1 O3 Si5 C8A -39.7(14) . . . . ?
Mo1 O3 Si5 F1A 82.6(8) . . . . ?
Mo1 O3 Si5 F3A 64.5(8) . . . . ?
Mo1 O3 Si5 F7A -53.2(11) . . . . ?
Mo1 O3 Si5 F9A -5.3(8) . . . . ?
Mo1 O3 C5A C6B 83.8(18) . . . . ?
Mo1 O3 C5A C7B -154.7(8) . . . . ?
Mo1 O3 C5A C8B -32(2) . . . . ?
Mo1 O3 C5A C6A 89.8(19) . . . . ?
Mo1 O3 C5A C7A -152.4(11) . . . . ?
Mo1 O3 C5A C8A -33(3) . . . . ?
Mo1 O4 C9 C10A -164.3(6) . . . . ?
Mo1 O4 C9 C11A 79.9(8) . . . . ?
Mo1 O4 C9 C12A -43.7(9) . . . . ?
Mo1 O4 C9 C10B 163.0(7) . . . . ?
Mo1 O4 C9 C11B 36.8(10) . . . . ?
Mo1 O4 C9 C12B -86.0(8) . . . . ?
O1 Mo1 O1 Mo1 0.000(0) 3_665 . . 3_665 ?
O2 Mo1 O1 Mo1 -178.86(14) . . . 3_665 ?
O2 C1 C2 C3 37.5(8) . . . . ?
O3 Mo1 O1 Mo1 -100.09(16) . . . 3_665 ?
O3 Si5 C7B C5A 3(5) . . . . ?
O3 Si5 C7B F4A 73.6(11) . . . . ?
O3 Si5 C7B F5A -164.4(12) . . . . ?
O3 Si5 C7B F6A -31.5(12) . . . . ?
O3 Si5 C8B C5A -18(5) . . . . ?
O3 Si5 C8B F7A -160.6(11) . . . . ?
O3 Si5 C8B F8A -39.4(12) . . . . ?
O3 Si5 C8B F9A 79.4(10) . . . . ?
O3 Si5 C6A C6B -142(5) . . . . ?
O3 Si5 C6A C5A 15(5) . . . . ?
O3 Si5 C6A F1A -169.9(14) . . . . ?
O3 Si5 C6A F2A 62.8(16) . . . . ?
O3 Si5 C6A F3A -49.5(17) . . . . ?
O3 Si5 C7A C5A 3(5) . . . . ?
O3 Si5 C7A F4A 79.0(17) . . . . ?
O3 Si5 C7A F5A -163.3(14) . . . . ?
O3 Si5 C7A F6A -40.1(16) . . . . ?
O3 Si5 C8A C5A -18(5) . . . . ?
O3 Si5 C8A F7A -163.7(18) . . . . ?
O3 Si5 C8A F8A -36(3) . . . . ?
O3 Si5 C8A F9A 82.2(19) . . . . ?
O3 C5A C6A Si5 -162(6) . . . . ?
O3 C5A C6A C6B -134(6) . . . . ?
O3 C5A C6A F1A -167.6(16) . . . . ?
O3 C5A C6A F2A 63.3(19) . . . . ?
O3 C5A C6A F3A -45(2) . . . . ?
O3 C5A C7A Si5 -177(6) . . . . ?
O3 C5A C7A F4A 76(2) . . . . ?
O3 C5A C7A F5A -161.9(17) . . . . ?
O3 C5A C7A F6A -37(2) . . . . ?
O3 C5A C8A Si5 158(6) . . . . ?
O3 C5A C8A F7A -165(2) . . . . ?
O3 C5A C8A F8A -39(3) . . . . ?
O3 C5A C8A F9A 76(2) . . . . ?
O4 Mo1 O1 Mo1 101.06(15) . . . 3_665 ?
O4 C9 C10A F10 -161.9(7) . . . . ?
O4 C9 C10A F11 -40.8(9) . . . . ?
O4 C9 C10A F12A 74.0(8) . . . . ?
O4 C9 C11A F13 -161.3(5) . . . . ?
O4 C9 C11A F14 -47.0(9) . . . . ?
O4 C9 C11A F15A 73.2(8) . . . . ?
O4 C9 C12A F16 -148.0(7) . . . . ?
O4 C9 C12A F17 -35.9(9) . . . . ?
O4 C9 C12A F18A 83.7(9) . . . . ?
O4 C9 C10B F10 151.8(8) . . . . ?
O4 C9 C10B F11 27.9(11) . . . . ?
O4 C9 C10B F12B -85.6(9) . . . . ?
O4 C9 C11B F13 153.3(7) . . . . ?
O4 C9 C11B F14 39.4(10) . . . . ?
O4 C9 C11B F15B -83.0(10) . . . . ?
O4 C9 C12B F16 158.5(7) . . . . ?
O4 C9 C12B F17 47.5(9) . . . . ?
O4 C9 C12B F18B -71.6(12) . . . . ?
C1 O2 C4 C3 -4.3(8) . . . . ?
C1 C2 C3 C4 -39.5(8) . . . . ?
C2 C3 C4 O2 27.6(9) . . . . ?
C4 O2 C1 C2 -21.1(8) . . . . ?
Si5 O3 C5A C6B 46(18) . . . . ?
Si5 O3 C5A C7B 168(19) . . . . ?
Si5 O3 C5A C8B -69(18) . . . . ?
Si5 O3 C5A C6A 52(18) . . . . ?
Si5 O3 C5A C7A 170(19) . . . . ?
Si5 O3 C5A C8A -71(18) . . . . ?
Si5 C6B C6A C5A -5.9(16) . . . . ?
Si5 C6B C6A F1A 44(6) . . . . ?
Si5 C6B C6A F2A 158(6) . . . . ?
Si5 C6B C6A F3A -103(5) . . . . ?
Si5 C6B F1A C6A -19(3) . . . . ?
Si5 C6B F2A C6A -10(3) . . . . ?
Si5 C6B F3A C6A 26(2) . . . . ?
Si5 C7B C5A O3 -176(6) . . . . ?
Si5 C7B C5A C6B -51(5) . . . . ?
Si5 C7B C5A C8B 56(5) . . . . ?
Si5 C7B C5A C6A -59(5) . . . . ?
Si5 C7B C5A C7A 147(20) . . . . ?
Si5 C7B C5A C8A 56(5) . . . . ?
Si5 C7B F4A C7A -16(5) . . . . ?
Si5 C7B F5A C7A -5(6) . . . . ?
Si5 C7B F6A C7A 18(4) . . . . ?
Si5 C8B F7A C8A 9(5) . . . . ?
Si5 C8B F8A C8A -4(5) . . . . ?
Si5 C8B F9A C8A -4(5) . . . . ?
Si5 C6A F1A C6B 154(4) . . . . ?
Si5 C6A F2A C6B 165(4) . . . . ?
Si5 C6A F3A C6B -142(3) . . . . ?
Si5 C7A F4A C7B 159(6) . . . . ?
Si5 C7A F5A C7B 174(7) . . . . ?
Si5 C7A F6A C7B -155(5) . . . . ?
Si5 C8A F7A C8B -168(7) . . . . ?
Si5 C8A F8A C8B 173(7) . . . . ?
Si5 C8A F9A C8B 174(6) . . . . ?
C6B Si5 C7B C5A 122(5) . . . . ?
C6B Si5 C7B F4A -168.2(10) . . . . ?
C6B Si5 C7B F5A -46.1(14) . . . . ?
C6B Si5 C7B F6A 86.8(12) . . . . ?
C6B Si5 C8B C5A -139(5) . . . . ?
C6B Si5 C8B F7A 78.7(12) . . . . ?
C6B Si5 C8B F8A -160.2(11) . . . . ?
C6B Si5 C8B F9A -41.3(11) . . . . ?
C6B Si5 C6A C5A 157(8) . . . . ?
C6B Si5 C6A F1A -28(4) . . . . ?
C6B Si5 C6A F2A -156(6) . . . . ?
C6B Si5 C6A F3A 92(6) . . . . ?
C6B Si5 C7A C5A 120(5) . . . . ?
C6B Si5 C7A F4A -163.4(13) . . . . ?
C6B Si5 C7A F5A -45.8(19) . . . . ?
C6B Si5 C7A F6A 77.4(16) . . . . ?
C6B Si5 C8A C5A -140(5) . . . . ?
C6B Si5 C8A F7A 74(2) . . . . ?
C6B Si5 C8A F8A -158(2) . . . . ?
C6B Si5 C8A F9A -40(2) . . . . ?
C6B C5A C6A Si5 -28(9) . . . . ?
C6B C5A C6A F1A -34(5) . . . . ?
C6B C5A C6A F2A -163(7) . . . . ?
C6B C5A C6A F3A 89(7) . . . . ?
C6B C5A C7A Si5 -51(5) . . . . ?
C6B C5A C7A F4A -158.3(15) . . . . ?
C6B C5A C7A F5A -37(2) . . . . ?
C6B C5A C7A F6A 88.5(15) . . . . ?
C6B C5A C8A Si5 35(5) . . . . ?
C6B C5A C8A F7A 72(3) . . . . ?
C6B C5A C8A F8A -162(2) . . . . ?
C6B C5A C8A F9A -47(2) . . . . ?
C6B C6A F1A Si5 -154(4) . . . . ?
C6B C6A F3A Si5 142(3) . . . . ?
C7B Si5 C8B C5A 98(5) . . . . ?
C7B Si5 C8B F7A -44.6(13) . . . . ?
C7B Si5 C8B F8A 76.6(12) . . . . ?
C7B Si5 C8B F9A -164.6(9) . . . . ?
C7B Si5 C6A C6B 108(5) . . . . ?
C7B Si5 C6A C5A -95(5) . . . . ?
C7B Si5 C6A F1A 79.7(17) . . . . ?
C7B Si5 C6A F2A -47.6(17) . . . . ?
C7B Si5 C6A F3A -159.9(15) . . . . ?
C7B Si5 C7A C5A 156(14) . . . . ?
C7B Si5 C7A F4A -127(14) . . . . ?
C7B Si5 C7A F5A -10(12) . . . . ?
C7B Si5 C7A F6A 114(14) . . . . ?
C7B Si5 C8A C5A 96(5) . . . . ?
C7B Si5 C8A F7A -49(2) . . . . ?
C7B Si5 C8A F8A 78(3) . . . . ?
C7B Si5 C8A F9A -163.3(15) . . . . ?
C7B C5A C6A Si5 76(5) . . . . ?
C7B C5A C6A C6B 105(7) . . . . ?
C7B C5A C6A F1A 71(2) . . . . ?
C7B C5A C6A F2A -58.0(16) . . . . ?
C7B C5A C6A F3A -166.1(15) . . . . ?
C7B C5A C7A Si5 -32(20) . . . . ?
C7B C5A C7A F4A -139(20) . . . . ?
C7B C5A C7A F5A -18(17) . . . . ?
C7B C5A C7A F6A 107(19) . . . . ?
C7B C5A C8A Si5 -76(5) . . . . ?
C7B C5A C8A F7A -39(3) . . . . ?
C7B C5A C8A F8A 88(2) . . . . ?
C7B C5A C8A F9A -157.9(17) . . . . ?
C8B Si5 C7B C5A -116(5) . . . . ?
C8B Si5 C7B F4A -46.3(11) . . . . ?
C8B Si5 C7B F5A 75.8(14) . . . . ?
C8B Si5 C7B F6A -151.4(12) . . . . ?
C8B Si5 C6A C6B -19(6) . . . . ?
C8B Si5 C6A C5A 137(5) . . . . ?
C8B Si5 C6A F1A -47.7(18) . . . . ?
C8B Si5 C6A F2A -174.9(13) . . . . ?
C8B Si5 C6A F3A 72.7(18) . . . . ?
C8B Si5 C7A C5A -115(5) . . . . ?
C8B Si5 C7A F4A -38.6(18) . . . . ?
C8B Si5 C7A F5A 79.1(16) . . . . ?
C8B Si5 C7A F6A -157.7(14) . . . . ?
C8B Si5 C8A C5A -129(31) . . . . ?
C8B Si5 C8A F7A 86(31) . . . . ?
C8B Si5 C8A F8A -147(33) . . . . ?
C8B Si5 C8A F9A -28(30) . . . . ?
C8B C5A C6A Si5 -37(5) . . . . ?
C8B C5A C6A C6B -8(7) . . . . ?
C8B C5A C6A F1A -42(2) . . . . ?
C8B C5A C6A F2A -171.0(13) . . . . ?
C8B C5A C6A F3A 80.9(16) . . . . ?
C8B C5A C7A Si5 57(5) . . . . ?
C8B C5A C7A F4A -49.9(17) . . . . ?
C8B C5A C7A F5A 71.7(19) . . . . ?
C8B C5A C7A F6A -163.2(14) . . . . ?
C8B C5A C8A Si5 91(39) . . . . ?
C8B C5A C8A F7A 128(40) . . . . ?
C8B C5A C8A F8A -105(39) . . . . ?
C8B C5A C8A F9A 9(37) . . . . ?
C5A O3 Si5 C6B -131(18) . . . . ?
C5A O3 Si5 C7B -12(18) . . . . ?
C5A O3 Si5 C8B 108(18) . . . . ?
C5A O3 Si5 C6A -125(18) . . . . ?
C5A O3 Si5 C7A -9(18) . . . . ?
C5A O3 Si5 C8A 105(18) . . . . ?
C5A O3 Si5 F1A -132(18) . . . . ?
C5A O3 Si5 F3A -151(18) . . . . ?
C5A O3 Si5 F7A 92(18) . . . . ?
C5A O3 Si5 F9A 140(18) . . . . ?
C5A C6B C6A Si5 5.9(16) . . . . ?
C5A C6B C6A F1A 50(8) . . . . ?
C5A C6B C6A F2A 163(7) . . . . ?
C5A C6B C6A F3A -98(6) . . . . ?
C5A C6B F1A Si5 1.2(6) . . . . ?
C5A C6B F1A C6A -17(3) . . . . ?
C5A C6B F2A C6A -6(3) . . . . ?
C5A C6B F3A Si5 -3.9(5) . . . . ?
C5A C6B F3A C6A 22(2) . . . . ?
C5A C7B F4A C7A -9(5) . . . . ?
C5A C7B F5A C7A -6(6) . . . . ?
C5A C7B F6A C7A 14(4) . . . . ?
C5A C8B F7A Si5 -3.5(5) . . . . ?
C5A C8B F7A C8A 5(5) . . . . ?
C5A C8B F8A C8A -6(5) . . . . ?
C5A C8B F9A Si5 5.6(3) . . . . ?
C5A C8B F9A C8A 1(5) . . . . ?
C5A C6A F1A Si5 0.7(8) . . . . ?
C5A C6A F1A C6B 154(5) . . . . ?
C5A C6A F2A C6B 171(4) . . . . ?
C5A C6A F3A Si5 -7.0(6) . . . . ?
C5A C6A F3A C6B -149(3) . . . . ?
C5A C7A F4A C7B 168(6) . . . . ?
C5A C7A F5A C7B 172(7) . . . . ?
C5A C7A F6A C7B -161(5) . . . . ?
C5A C8A F7A Si5 -4.7(8) . . . . ?
C5A C8A F7A C8B -173(7) . . . . ?
C5A C8A F8A C8B 171(7) . . . . ?
C5A C8A F9A Si5 7.7(4) . . . . ?
C5A C8A F9A C8B -178(6) . . . . ?
C6A Si5 C7B C5A 112(5) . . . . ?
C6A Si5 C7B F4A -178.1(12) . . . . ?
C6A Si5 C7B F5A -56.1(16) . . . . ?
C6A Si5 C7B F6A 76.8(14) . . . . ?
C6A Si5 C8B C5A -136(5) . . . . ?
C6A Si5 C8B F7A 82.1(14) . . . . ?
C6A Si5 C8B F8A -156.7(13) . . . . ?
C6A Si5 C8B F9A -37.9(13) . . . . ?
C6A Si5 C7A C5A 110(5) . . . . ?
C6A Si5 C7A F4A -173.5(15) . . . . ?
C6A Si5 C7A F5A -56(2) . . . . ?
C6A Si5 C7A F6A 67.4(18) . . . . ?
C6A Si5 C8A C5A -137(5) . . . . ?
C6A Si5 C8A F7A 78(3) . . . . ?
C6A Si5 C8A F8A -155(2) . . . . ?
C6A Si5 C8A F9A -36(2) . . . . ?
C6A C6B F1A Si5 19(3) . . . . ?
C6A C6B F3A Si5 -26(2) . . . . ?
C6A C5A C7A Si5 -59(5) . . . . ?
C6A C5A C7A F4A -166.1(16) . . . . ?
C6A C5A C7A F5A -44(2) . . . . ?
C6A C5A C7A F6A 80.6(17) . . . . ?
C6A C5A C8A Si5 36(5) . . . . ?
C6A C5A C8A F7A 72(3) . . . . ?
C6A C5A C8A F8A -161(2) . . . . ?
C6A C5A C8A F9A -46(2) . . . . ?
C7A Si5 C7B C5A -23(14) . . . . ?
C7A Si5 C7B F4A 47(13) . . . . ?
C7A Si5 C7B F5A 169(14) . . . . ?
C7A Si5 C7B F6A -58(13) . . . . ?
C7A Si5 C8B C5A 93(5) . . . . ?
C7A Si5 C8B F7A -49.7(14) . . . . ?
C7A Si5 C8B F8A 71.5(13) . . . . ?
C7A Si5 C8B F9A -169.7(11) . . . . ?
C7A Si5 C6A C6B 112(5) . . . . ?
C7A Si5 C6A C5A -92(5) . . . . ?
C7A Si5 C6A F1A 83.3(18) . . . . ?
C7A Si5 C6A F2A -44(2) . . . . ?
C7A Si5 C6A F3A -156.3(16) . . . . ?
C7A Si5 C8A C5A 91(5) . . . . ?
C7A Si5 C8A F7A -54(3) . . . . ?
C7A Si5 C8A F8A 73(3) . . . . ?
C7A Si5 C8A F9A -168.4(16) . . . . ?
C7A C5A C6A Si5 78(5) . . . . ?
C7A C5A C6A C6B 106(6) . . . . ?
C7A C5A C6A F1A 73(2) . . . . ?
C7A C5A C6A F2A -56.4(19) . . . . ?
C7A C5A C6A F3A -164.5(17) . . . . ?
C7A C5A C8A Si5 -79(5) . . . . ?
C7A C5A C8A F7A -43(3) . . . . ?
C7A C5A C8A F8A 84(2) . . . . ?
C7A C5A C8A F9A -161.6(17) . . . . ?
C8A Si5 C7B C5A -115(5) . . . . ?
C8A Si5 C7B F4A -44.4(15) . . . . ?
C8A Si5 C7B F5A 77.7(17) . . . . ?
C8A Si5 C7B F6A -149.5(16) . . . . ?
C8A Si5 C8B C5A 52(32) . . . . ?
C8A Si5 C8B F7A -90(31) . . . . ?
C8A Si5 C8B F8A 31(31) . . . . ?
C8A Si5 C8B F9A 150(31) . . . . ?
C8A Si5 C6A C6B -19(6) . . . . ?
C8A Si5 C6A C5A 138(6) . . . . ?
C8A Si5 C6A F1A -47(2) . . . . ?
C8A Si5 C6A F2A -174.5(18) . . . . ?
C8A Si5 C6A F3A 73(2) . . . . ?
C8A Si5 C7A C5A -113(6) . . . . ?
C8A Si5 C7A F4A -37(2) . . . . ?
C8A Si5 C7A F5A 80.8(19) . . . . ?
C8A Si5 C7A F6A -156.0(18) . . . . ?
C8A C5A C6A Si5 -35(5) . . . . ?
C8A C5A C6A C6B -7(7) . . . . ?
C8A C5A C6A F1A -40(2) . . . . ?
C8A C5A C6A F2A -169.4(18) . . . . ?
C8A C5A C6A F3A 83(2) . . . . ?
C8A C5A C7A Si5 57(5) . . . . ?
C8A C5A C7A F4A -50(2) . . . . ?
C8A C5A C7A F5A 72(2) . . . . ?
C8A C5A C7A F6A -162.9(17) . . . . ?
F1A Si5 C7B C5A 144(5) . . . . ?
F1A Si5 C7B F4A -146.0(11) . . . . ?
F1A Si5 C7B F5A -23.9(14) . . . . ?
F1A Si5 C7B F6A 109.0(12) . . . . ?
F1A Si5 C8B C5A -159(5) . . . . ?
F1A Si5 C8B F7A 58.8(13) . . . . ?
F1A Si5 C8B F8A 180.0(12) . . . . ?
F1A Si5 C8B F9A -61.2(11) . . . . ?
F1A Si5 C6A C6B 28(4) . . . . ?
F1A Si5 C6A C5A -175(6) . . . . ?
F1A Si5 C6A F2A -127(3) . . . . ?
F1A Si5 C6A F3A 120(3) . . . . ?
F1A Si5 C7A C5A 144(5) . . . . ?
F1A Si5 C7A F4A -140.3(15) . . . . ?
F1A Si5 C7A F5A -22.6(18) . . . . ?
F1A Si5 C7A F6A 100.6(16) . . . . ?
F1A Si5 C8A C5A -160(5) . . . . ?
F1A Si5 C8A F7A 55(2) . . . . ?
F1A Si5 C8A F8A -178(2) . . . . ?
F1A Si5 C8A F9A -59.4(19) . . . . ?
F1A C6B C6A Si5 -44(6) . . . . ?
F1A C6B C6A C5A -50(8) . . . . ?
F1A C6B C6A F2A 113(2) . . . . ?
F1A C6B C6A F3A -148(3) . . . . ?
F1A C6B F2A C6A -106(4) . . . . ?
F1A C6B F3A Si5 100(3) . . . . ?
F1A C6B F3A C6A 126(5) . . . . ?
F1A C6A F2A C6B 39(2) . . . . ?
F1A C6A F3A Si5 121(2) . . . . ?
F1A C6A F3A C6B -21(2) . . . . ?
F2A C6B C6A Si5 -158(6) . . . . ?
F2A C6B C6A C5A -163(7) . . . . ?
F2A C6B C6A F1A -113(2) . . . . ?
F2A C6B C6A F3A 99.0(19) . . . . ?
F2A C6B F1A Si5 89.1(16) . . . . ?
F2A C6B F1A C6A 70(3) . . . . ?
F2A C6B F3A Si5 -84.9(10) . . . . ?
F2A C6B F3A C6A -59(3) . . . . ?
F2A C6A F1A Si5 129(2) . . . . ?
F2A C6A F1A C6B -78(3) . . . . ?
F2A C6A F3A Si5 -121(2) . . . . ?
F2A C6A F3A C6B 97(3) . . . . ?
F3A Si5 C7B C5A 95(5) . . . . ?
F3A Si5 C7B F4A 164.7(13) . . . . ?
F3A Si5 C7B F5A -73.2(17) . . . . ?
F3A Si5 C7B F6A 59.7(16) . . . . ?
F3A Si5 C8B C5A -102(5) . . . . ?
F3A Si5 C8B F7A 115.3(13) . . . . ?
F3A Si5 C8B F8A -123.5(12) . . . . ?
F3A Si5 C8B F9A -4.7(12) . . . . ?
F3A Si5 C6A C6B -92(6) . . . . ?
F3A Si5 C6A C5A 65(6) . . . . ?
F3A Si5 C6A F1A -120(3) . . . . ?
F3A Si5 C6A F2A 112(2) . . . . ?
F3A Si5 C7A C5A 89(6) . . . . ?
F3A Si5 C7A F4A 165.4(14) . . . . ?
F3A Si5 C7A F5A -77(2) . . . . ?
F3A Si5 C7A F6A 46(2) . . . . ?
F3A Si5 C8A C5A -103(5) . . . . ?
F3A Si5 C8A F7A 112(2) . . . . ?
F3A Si5 C8A F8A -121(2) . . . . ?
F3A Si5 C8A F9A -2(2) . . . . ?
F3A C6B C6A Si5 103(5) . . . . ?
F3A C6B C6A C5A 98(6) . . . . ?
F3A C6B C6A F1A 148(3) . . . . ?
F3A C6B C6A F2A -99.0(19) . . . . ?
F3A C6B F1A Si5 -97(3) . . . . ?
F3A C6B F1A C6A -116(5) . . . . ?
F3A C6B F2A C6A 77(3) . . . . ?
F3A C6A F1A Si5 -120(2) . . . . ?
F3A C6A F1A C6B 33(3) . . . . ?
F3A C6A F2A C6B -77(3) . . . . ?
F4A C7B C5A O3 73.8(15) . . . . ?
F4A C7B C5A C6B -161.4(11) . . . . ?
F4A C7B C5A C8B -54.5(12) . . . . ?
F4A C7B C5A C6A -169.2(13) . . . . ?
F4A C7B C5A C7A 37(18) . . . . ?
F4A C7B C5A C8A -54.0(16) . . . . ?
F4A C7B F5A C7A 98(7) . . . . ?
F4A C7B F6A C7A -81(4) . . . . ?
F4A C7A F5A C7B -64(6) . . . . ?
F4A C7A F6A C7B 80(4) . . . . ?
F5A C7B C5A O3 -163.3(15) . . . . ?
F5A C7B C5A C6B -38.5(16) . . . . ?
F5A C7B C5A C8B 68.4(16) . . . . ?
F5A C7B C5A C6A -46.3(17) . . . . ?
F5A C7B C5A C7A 160(19) . . . . ?
F5A C7B C5A C8A 68.8(19) . . . . ?
F5A C7B F4A C7A -120(6) . . . . ?
F5A C7B F6A C7A 132(5) . . . . ?
F5A C7A F4A C7B 40(4) . . . . ?
F5A C7A F6A C7B -30(3) . . . . ?
F6A C7B C5A O3 -30.1(16) . . . . ?
F6A C7B C5A C6B 94.7(13) . . . . ?
F6A C7B C5A C8B -158.4(12) . . . . ?
F6A C7B C5A C6A 86.9(14) . . . . ?
F6A C7B C5A C7A -67(18) . . . . ?
F6A C7B C5A C8A -157.9(16) . . . . ?
F6A C7B F4A C7A 90(5) . . . . ?
F6A C7B F5A C7A -121(7) . . . . ?
F6A C7A F4A C7B -70(5) . . . . ?
F6A C7A F5A C7B 42(6) . . . . ?
F7A Si5 C7B C5A -138(5) . . . . ?
F7A Si5 C7B F4A -68.1(11) . . . . ?
F7A Si5 C7B F5A 54.0(14) . . . . ?
F7A Si5 C7B F6A -173.2(12) . . . . ?
F7A Si5 C8B C5A 142(5) . . . . ?
F7A Si5 C8B F8A 121.2(16) . . . . ?
F7A Si5 C8B F9A -120.0(15) . . . . ?
F7A Si5 C6A C6B 14(6) . . . . ?
F7A Si5 C6A C5A 171(5) . . . . ?
F7A Si5 C6A F1A -13.9(18) . . . . ?
F7A Si5 C6A F2A -141.1(15) . . . . ?
F7A Si5 C6A F3A 106.5(16) . . . . ?
F7A Si5 C7A C5A -139(5) . . . . ?
F7A Si5 C7A F4A -62.3(16) . . . . ?
F7A Si5 C7A F5A 55.3(16) . . . . ?
F7A Si5 C7A F6A 178.5(16) . . . . ?
F7A Si5 C8A C5A 146(5) . . . . ?
F7A Si5 C8A F8A 128(4) . . . . ?
F7A Si5 C8A F9A -114(3) . . . . ?
F7A C8B F8A C8A 97(5) . . . . ?
F7A C8B F9A Si5 -97.1(14) . . . . ?
F7A C8B F9A C8A -102(5) . . . . ?
F7A C8A F8A C8B -56(4) . . . . ?
F7A C8A F9A Si5 -120(3) . . . . ?
F7A C8A F9A C8B 54(4) . . . . ?
F8A C8B F7A Si5 -105.2(13) . . . . ?
F8A C8B F7A C8A -97(5) . . . . ?
F8A C8B F9A Si5 104.8(13) . . . . ?
F8A C8B F9A C8A 100(5) . . . . ?
F8A C8A F7A Si5 -135(3) . . . . ?
F8A C8A F7A C8B 57(4) . . . . ?
F8A C8A F9A Si5 130(3) . . . . ?
F8A C8A F9A C8B -56(4) . . . . ?
F9A Si5 C7B C5A -129(5) . . . . ?
F9A Si5 C7B F4A -59.0(13) . . . . ?
F9A Si5 C7B F5A 63.1(16) . . . . ?
F9A Si5 C7B F6A -164.0(12) . . . . ?
F9A Si5 C8B C5A -98(5) . . . . ?
F9A Si5 C8B F7A 120.0(15) . . . . ?
F9A Si5 C8B F8A -118.8(15) . . . . ?
F9A Si5 C6A C6B -38(5) . . . . ?
F9A Si5 C6A C5A 118(5) . . . . ?
F9A Si5 C6A F1A -66.5(16) . . . . ?
F9A Si5 C6A F2A 166.2(16) . . . . ?
F9A Si5 C6A F3A 53.9(17) . . . . ?
F9A Si5 C7A C5A -123(6) . . . . ?
F9A Si5 C7A F4A -47(2) . . . . ?
F9A Si5 C7A F5A 70.4(19) . . . . ?
F9A Si5 C7A F6A -166.4(13) . . . . ?
F9A Si5 C8A C5A -100(5) . . . . ?
F9A Si5 C8A F7A 114(3) . . . . ?
F9A Si5 C8A F8A -118(3) . . . . ?
F9A C8B F7A Si5 97.2(14) . . . . ?
F9A C8B F7A C8A 106(5) . . . . ?
F9A C8B F8A C8A -105(5) . . . . ?
F9A C8A F7A Si5 118(3) . . . . ?
F9A C8A F7A C8B -50(4) . . . . ?
F9A C8A F8A C8B 51(4) . . . . ?
C10A C9 C11A F13 84.7(8) . . . . ?
C10A C9 C11A F14 -160.9(7) . . . . ?
C10A C9 C11A F15A -40.8(9) . . . . ?
C10A C9 C12A F16 -32.3(10) . . . . ?
C10A C9 C12A F17 79.9(9) . . . . ?
C10A C9 C12A F18A -160.6(8) . . . . ?
C11A C9 C10A F10 -43.1(9) . . . . ?
C11A C9 C10A F11 78.0(9) . . . . ?
C11A C9 C10A F12A -167.1(8) . . . . ?
C11A C9 C12A F16 87.8(9) . . . . ?
C11A C9 C12A F17 -160.0(7) . . . . ?
C11A C9 C12A F18A -40.5(10) . . . . ?
C12A C9 C10A F10 79.1(9) . . . . ?
C12A C9 C10A F11 -159.9(8) . . . . ?
C12A C9 C10A F12A -45.0(10) . . . . ?
C12A C9 C11A F13 -38.3(9) . . . . ?
C12A C9 C11A F14 76.1(9) . . . . ?
C12A C9 C11A F15A -163.7(8) . . . . ?
C10B C9 C11B F13 30.1(11) . . . . ?
C10B C9 C11B F14 -83.9(9) . . . . ?
C10B C9 C11B F15B 153.7(10) . . . . ?
C10B C9 C12B F16 -88.5(9) . . . . ?
C10B C9 C12B F17 160.4(8) . . . . ?
C10B C9 C12B F18B 41.4(13) . . . . ?
C11B C9 C10B F10 -80.7(11) . . . . ?
C11B C9 C10B F11 155.4(9) . . . . ?
C11B C9 C10B F12B 41.9(11) . . . . ?
C11B C9 C12B F16 33.0(11) . . . . ?
C11B C9 C12B F17 -78.0(10) . . . . ?
C11B C9 C12B F18B 162.9(11) . . . . ?
C12B C9 C10B F10 39.6(11) . . . . ?
C12B C9 C10B F11 -84.3(11) . . . . ?
C12B C9 C10B F12B 162.2(9) . . . . ?
C12B C9 C11B F13 -86.4(10) . . . . ?
C12B C9 C11B F14 159.7(8) . . . . ?
C12B C9 C11B F15B 37.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
