# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_20240124_cl2nvcf3ixy
_database_code_depnum_ccdc_archive 'CCDC 2358163'
loop_
_audit_author_name
_audit_author_address
'Kotohiro NOMURA'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2024-05-25 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Cl2 F9 N3 O Si V'
_chemical_formula_sum            'C33 H33 Cl2 F9 N3 O Si V'
_chemical_formula_weight         808.55
_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'
Cl Cl 0.1484 0.1585 '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'
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'
V V 0.3005 0.5294 '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                   15.1196(5)
_cell_length_b                   16.0398(5)
_cell_length_c                   15.5170(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.341(3)
_cell_angle_gamma                90
_cell_volume                     3676.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23243
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.6220
_cell_measurement_theta_min      2.4970
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.139
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55266
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.927
_diffrn_reflns_theta_min         1.848
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  82.00   0.25   10.00    --   -8.00  44.00 108.00  720
  2  ω    -98.00  82.00   0.25   10.00    --   -8.00  33.00 -36.00  720
  3  ω    -98.00  82.00   0.25   10.00    --   -8.00  55.00-144.00  720
  4  ω    -98.00 -19.25   0.25   10.00    --   -8.00  33.00 -72.00  315
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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                6310
_reflns_number_total             8811
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         0.937
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         8811
_refine_ls_number_restraints     1018
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.098
_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)+(0.0917P)²+9.0994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C11B, Si1A}
{C11A, Si1B}
2. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A \\sim F7A \\sim F8A \\sim
F9A \\sim O1A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim Si1B \\sim C7B
\\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Si1A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim F1B \\sim F2B \\sim F3B
\\sim F4B \\sim F5B \\sim F6B \\sim F7B \\sim F8B \\sim F9B \\sim O1B \\sim
C11B \\sim C12B \\sim C13B \\sim C14B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Cl1A \\sim Cl2A \\sim N1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A
\\sim C6A \\sim Cl1B \\sim Cl2B \\sim N1B \\sim C1B \\sim C2B \\sim C3B \\sim
C4B \\sim C5B \\sim C6B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C11B) = Uanis(Si1A)
Uanis(C11A) = Uanis(Si1B)
3. Rigid body (RIGU) restrains
 Si1A, F1A, F2A, F3A, F4A, F5A, F6A, F7A, F8A, F9A, O1A, C7A, C8A, C9A, C10A,
 C11A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si1B, F1B, F2B, F3B, F4B, F5B, F6B, F7B, F8B, F9B, O1B, C7B, C8B, C9B, C10B,
 C11B, C12B, C13B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Si1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=
 Sof(F8B)=Sof(F9B)=Sof(O1B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(C14B)=1-FVAR(1)
 Sof(Si1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=
 Sof(F8A)=Sof(F9A)=Sof(O1A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=FVAR(1)
 Sof(Cl1B)=Sof(Cl2B)=Sof(N1B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=
 Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=1-FVAR(2)
 Sof(Cl1A)=Sof(Cl2A)=Sof(N1A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=FVAR(2)
5.a Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C8B(H8BA,H8BB,
 H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C28(H28), C29(H29),
 C30(H30), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C3B(H3B), C4B(H4B), C5B(H5B),
  C7B(H7B)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C)
;
_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
V1 V 0.55851(4) 0.75744(5) 0.73539(4) 0.0345(2) Uani 1 1 d . . . . .
N2 N 0.7235(2) 0.7753(2) 0.8994(2) 0.0327(7) Uani 1 1 d . . . . .
N3 N 0.7696(2) 0.7936(2) 0.7795(2) 0.0382(8) Uani 1 1 d . . . . .
C15 C 0.6936(2) 0.7758(2) 0.8100(2) 0.0296(8) Uani 1 1 d . . . . .
C16 C 0.8441(3) 0.8035(4) 0.8484(3) 0.0521(13) Uani 1 1 d . . . . .
H16 H 0.904064 0.816464 0.843426 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8154(3) 0.7915(3) 0.9236(3) 0.0455(11) Uani 1 1 d . . . . .
H17 H 0.851129 0.793600 0.981906 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6671(2) 0.7667(3) 0.9634(2) 0.0336(8) Uani 1 1 d . . . . .
C19 C 0.6379(3) 0.8396(3) 0.9968(3) 0.0389(9) Uani 1 1 d . . . . .
C20 C 0.5862(3) 0.8312(4) 1.0606(3) 0.0510(12) Uani 1 1 d . . . . .
H20 H 0.565485 0.879614 1.085518 0.061 Uiso 1 1 calc R U . . .
C21 C 0.5648(3) 0.7538(4) 1.0879(3) 0.0505(12) Uani 1 1 d . . . . .
H21 H 0.528272 0.749319 1.130525 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5955(3) 0.6830(3) 1.0545(3) 0.0505(12) Uani 1 1 d . . . . .
H22 H 0.580140 0.630036 1.074593 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6492(3) 0.6872(3) 0.9912(3) 0.0397(9) Uani 1 1 d . . . . .
C24 C 0.6617(4) 0.9240(3) 0.9654(3) 0.0516(12) Uani 1 1 d . . . . .
H24A H 0.727636 0.930930 0.979233 0.077 Uiso 1 1 calc R U . . .
H24B H 0.634019 0.967616 0.995201 0.077 Uiso 1 1 calc R U . . .
H24C H 0.638979 0.928345 0.901542 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6864(4) 0.6107(3) 0.9568(3) 0.0552(13) Uani 1 1 d . . . . .
H25A H 0.661652 0.561024 0.979908 0.083 Uiso 1 1 calc R U . . .
H25B H 0.752519 0.610502 0.975597 0.083 Uiso 1 1 calc R U . . .
H25C H 0.669361 0.610351 0.892166 0.083 Uiso 1 1 calc R U . . .
C26 C 0.7761(3) 0.8007(3) 0.6884(3) 0.0463(12) Uani 1 1 d . . . . .
C27 C 0.8134(3) 0.7321(5) 0.6520(4) 0.0710(19) Uani 1 1 d . . . . .
C28 C 0.8206(4) 0.7425(7) 0.5639(5) 0.106(4) Uani 1 1 d . . . . .
H28 H 0.846177 0.698597 0.536000 0.127 Uiso 1 1 calc R U . . .
C29 C 0.7927(6) 0.8124(8) 0.5170(5) 0.111(4) Uani 1 1 d . . . . .
H29 H 0.798149 0.815964 0.457212 0.133 Uiso 1 1 calc R U . . .
C30 C 0.7556(6) 0.8800(5) 0.5556(4) 0.100(3) Uani 1 1 d . . . . .
H30 H 0.736819 0.929038 0.522407 0.120 Uiso 1 1 calc R U . . .
C31 C 0.7467(4) 0.8739(4) 0.6436(3) 0.0641(16) Uani 1 1 d . . . . .
C32 C 0.8437(5) 0.6565(6) 0.7032(5) 0.109(3) Uani 1 1 d . . . . .
H32A H 0.900625 0.667902 0.745269 0.163 Uiso 1 1 calc R U . . .
H32B H 0.853173 0.611697 0.663130 0.163 Uiso 1 1 calc R U . . .
H32C H 0.797531 0.639300 0.735311 0.163 Uiso 1 1 calc R U . . .
C33 C 0.7062(5) 0.9453(4) 0.6875(4) 0.079(2) Uani 1 1 d . . . . .
H33A H 0.654266 0.924727 0.709745 0.118 Uiso 1 1 calc R U . . .
H33B H 0.686310 0.989643 0.644284 0.118 Uiso 1 1 calc R U . . .
H33C H 0.752031 0.967268 0.736636 0.118 Uiso 1 1 calc R U . . .
Cl1A Cl 0.63484(13) 0.57781(9) 0.58258(11) 0.0662(5) Uani 0.870(3) 1 d . U P A
1
Cl2A Cl 0.50675(11) 0.89152(8) 0.51791(10) 0.0560(4) Uani 0.870(3) 1 d . U P A
1
Si1A Si 0.45368(11) 0.57431(10) 0.75962(11) 0.0458(4) Uani 0.739(2) 1 d . U P A
1
F1A F 0.3517(3) 1.0304(2) 0.7535(3) 0.0607(11) Uani 0.739(2) 1 d . U P A 1
F2A F 0.3950(5) 0.9816(3) 0.6405(3) 0.0898(16) Uani 0.739(2) 1 d . U P A 1
F3A F 0.4919(4) 1.0168(3) 0.7590(4) 0.0823(16) Uani 0.739(2) 1 d . U P A 1
F4A F 0.4179(3) 0.8198(2) 0.8988(2) 0.0574(11) Uani 0.739(2) 1 d . U P A 1
F5A F 0.3133(3) 0.9139(3) 0.8650(3) 0.0543(12) Uani 0.739(2) 1 d . U P A 1
F6A F 0.4550(2) 0.9483(2) 0.9062(2) 0.0485(9) Uani 0.739(2) 1 d . U P A 1
F7A F 0.3084(3) 0.7758(3) 0.7490(3) 0.0685(12) Uani 0.739(2) 1 d . U P A 1
F8A F 0.3474(2) 0.8187(2) 0.6295(2) 0.0522(10) Uani 0.739(2) 1 d . U P A 1
F9A F 0.2559(3) 0.8926(3) 0.6883(3) 0.0809(16) Uani 0.739(2) 1 d . U P A 1
O1A O 0.4897(3) 0.8542(3) 0.7590(3) 0.0377(10) Uani 0.739(2) 1 d . U P A 1
N1A N 0.5715(3) 0.7443(3) 0.6333(3) 0.0301(8) Uani 0.870(3) 1 d . U P A 1
C1A C 0.5749(4) 0.7357(3) 0.5467(4) 0.0315(13) Uani 0.870(3) 1 d . U P A 1
C2A C 0.6071(4) 0.6614(4) 0.5127(4) 0.0422(12) Uani 0.870(3) 1 d . U P A 1
C3A C 0.6180(4) 0.6560(4) 0.4267(5) 0.0488(12) Uani 0.870(3) 1 d . U P A 1
H3A H 0.639819 0.605772 0.406374 0.059 Uiso 0.870(3) 1 calc R U P A 1
C4A C 0.5977(5) 0.7228(5) 0.3704(4) 0.0466(13) Uani 0.870(3) 1 d . U P A 1
H4A H 0.607472 0.719043 0.312040 0.056 Uiso 0.870(3) 1 calc R U P A 1
C5A C 0.5634(4) 0.7946(4) 0.3979(4) 0.0458(12) Uani 0.870(3) 1 d . U P A 1
H5A H 0.547614 0.839970 0.358189 0.055 Uiso 0.870(3) 1 calc R U P A 1
C6A C 0.5516(4) 0.8010(4) 0.4845(4) 0.0387(14) Uani 0.870(3) 1 d . U P A 1
C7A C 0.5144(5) 0.6685(4) 0.7810(5) 0.0367(14) Uani 0.739(2) 1 d . U P A 1
H7A H 0.530491 0.674465 0.843308 0.044 Uiso 0.739(2) 1 calc R U P A 1
C8A C 0.3785(7) 0.5657(7) 0.8390(7) 0.075(2) Uani 0.739(2) 1 d . U P A 1
H8AA H 0.343914 0.513700 0.828449 0.113 Uiso 0.739(2) 1 calc R U P A 1
H8AB H 0.415130 0.565803 0.899321 0.113 Uiso 0.739(2) 1 calc R U P A 1
H8AC H 0.336693 0.613159 0.831354 0.113 Uiso 0.739(2) 1 calc R U P A 1
C9A C 0.5229(8) 0.4787(6) 0.7701(7) 0.071(2) Uani 0.739(2) 1 d . U P A 1
H9AA H 0.483134 0.430007 0.756953 0.106 Uiso 0.739(2) 1 calc R U P A 1
H9AB H 0.563267 0.480951 0.728414 0.106 Uiso 0.739(2) 1 calc R U P A 1
H9AC H 0.559021 0.474349 0.830359 0.106 Uiso 0.739(2) 1 calc R U P A 1
C10A C 0.3807(7) 0.5804(6) 0.6470(7) 0.075(3) Uani 0.739(2) 1 d . U P A 1
H10A H 0.346319 0.528453 0.633824 0.113 Uiso 0.739(2) 1 calc R U P A 1
H10B H 0.338699 0.627327 0.643987 0.113 Uiso 0.739(2) 1 calc R U P A 1
H10C H 0.418687 0.588538 0.603795 0.113 Uiso 0.739(2) 1 calc R U P A 1
C11A C 0.4109(2) 0.8917(2) 0.76184(19) 0.0496(7) Uani 0.739(2) 1 d . U P A 1
C12A C 0.4079(6) 0.9828(5) 0.7283(6) 0.0567(16) Uani 0.739(2) 1 d . U P A 1
C13A C 0.3990(4) 0.8920(4) 0.8597(4) 0.0371(11) Uani 0.739(2) 1 d . U P A 1
C14A C 0.3273(5) 0.8441(5) 0.7081(5) 0.0495(15) Uani 0.739(2) 1 d . U P A 1
Cl1B Cl 0.6411(6) 0.6298(6) 0.6409(7) 0.053(3) Uani 0.130(3) 1 d . U P A 2
Cl2B Cl 0.4858(7) 0.8868(7) 0.4441(7) 0.059(3) Uani 0.130(3) 1 d . U P A 2
Si1B Si 0.4109(2) 0.8917(2) 0.76184(19) 0.0496(7) Uani 0.261(2) 1 d . U P A 2
F1B F 0.3254(6) 0.5354(6) 0.6677(5) 0.0352(19) Uani 0.261(2) 1 d . U P A 2
F2B F 0.4479(7) 0.5484(6) 0.6148(6) 0.046(2) Uani 0.261(2) 1 d . U P A 2
F3B F 0.3792(6) 0.6567(6) 0.6432(6) 0.040(2) Uani 0.261(2) 1 d . U P A 2
F4B F 0.4454(6) 0.6215(6) 0.9104(6) 0.044(2) Uani 0.261(2) 1 d . U P A 2
F5B F 0.3543(7) 0.5253(7) 0.8493(7) 0.044(2) Uani 0.261(2) 1 d . U P A 2
F6B F 0.3379(7) 0.6525(7) 0.8048(7) 0.052(2) Uani 0.261(2) 1 d . U P A 2
F7B F 0.5416(7) 0.4857(6) 0.8736(6) 0.044(2) Uani 0.261(2) 1 d . U P A 2
F8B F 0.5871(9) 0.4960(7) 0.7526(7) 0.057(3) Uani 0.261(2) 1 d . U P A 2
F9B F 0.4597(8) 0.4321(5) 0.7610(7) 0.051(2) Uani 0.261(2) 1 d . U P A 2
O1B O 0.5275(11) 0.6353(8) 0.7698(11) 0.043(2) Uani 0.261(2) 1 d . U P A 2
N1B N 0.548(2) 0.777(2) 0.617(2) 0.034(3) Uani 0.130(3) 1 d . U P A 2
C1B C 0.571(4) 0.758(3) 0.532(4) 0.037(3) Uani 0.130(3) 1 d . U P A 2
C2B C 0.609(3) 0.689(3) 0.536(3) 0.040(3) Uani 0.130(3) 1 d . U P A 2
C3B C 0.643(3) 0.651(3) 0.473(3) 0.045(3) Uani 0.130(3) 1 d . U P A 2
H3B H 0.676141 0.600643 0.483194 0.054 Uiso 0.130(3) 1 calc R U P A 2
C4B C 0.624(3) 0.694(3) 0.390(3) 0.045(3) Uani 0.130(3) 1 d . U P A 2
H4B H 0.643969 0.670947 0.340342 0.054 Uiso 0.130(3) 1 calc R U P A 2
C5B C 0.583(3) 0.759(4) 0.383(3) 0.043(3) Uani 0.130(3) 1 d . U P A 2
H5B H 0.572556 0.788528 0.328519 0.051 Uiso 0.130(3) 1 calc R U P A 2
C6B C 0.549(4) 0.794(3) 0.455(4) 0.040(3) Uani 0.130(3) 1 d . U P A 2
C7B C 0.4852(15) 0.8162(14) 0.7720(15) 0.039(3) Uani 0.261(2) 1 d . U P A 2
H7B H 0.486925 0.795096 0.829490 0.047 Uiso 0.261(2) 1 calc R U P A 2
C8B C 0.349(2) 0.9001(16) 0.8582(16) 0.056(4) Uani 0.261(2) 1 d . U P A 2
H8BA H 0.306281 0.946516 0.847302 0.084 Uiso 0.261(2) 1 calc R U P A 2
H8BB H 0.316823 0.848080 0.863007 0.084 Uiso 0.261(2) 1 calc R U P A 2
H8BC H 0.393784 0.910027 0.913238 0.084 Uiso 0.261(2) 1 calc R U P A 2
C9B C 0.3338(19) 0.856(2) 0.669(2) 0.067(4) Uani 0.261(2) 1 d . U P A 2
H9BA H 0.283602 0.896093 0.653699 0.101 Uiso 0.261(2) 1 calc R U P A 2
H9BB H 0.364176 0.851536 0.619165 0.101 Uiso 0.261(2) 1 calc R U P A 2
H9BC H 0.310337 0.801759 0.681184 0.101 Uiso 0.261(2) 1 calc R U P A 2
C10B C 0.452(2) 0.986(2) 0.740(2) 0.067(4) Uani 0.261(2) 1 d . U P A 2
H10D H 0.403533 1.027632 0.734422 0.101 Uiso 0.261(2) 1 calc R U P A 2
H10E H 0.502370 1.001355 0.787374 0.101 Uiso 0.261(2) 1 calc R U P A 2
H10F H 0.472238 0.982657 0.683937 0.101 Uiso 0.261(2) 1 calc R U P A 2
C11B C 0.45368(11) 0.57431(10) 0.75962(11) 0.0458(4) Uani 0.261(2) 1 d . U P A
2
C12B C 0.4076(14) 0.5786(13) 0.6775(13) 0.040(2) Uani 0.261(2) 1 d . U P A 2
C13B C 0.4059(14) 0.5987(12) 0.8394(15) 0.044(2) Uani 0.261(2) 1 d . U P A 2
C14B C 0.5046(16) 0.5048(14) 0.7864(15) 0.045(2) Uani 0.261(2) 1 d . U 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
V1 C15 2.142(4) . ?
V1 O1A 1.946(5) . ?
V1 N1A 1.652(4) . ?
V1 C7A 1.784(7) . ?
V1 O1B 2.110(14) . ?
V1 N1B 1.83(3) . ?
V1 C7B 1.65(2) . ?
N2 C15 1.364(5) . ?
N2 C17 1.384(5) . ?
N2 C18 1.447(5) . ?
N3 C15 1.364(5) . ?
N3 C16 1.386(6) . ?
N3 C26 1.442(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.342(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(6) . ?
C18 C23 1.391(6) . ?
C19 C20 1.393(6) . ?
C19 C24 1.509(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(7) . ?
C23 C25 1.496(7) . ?
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 C27 1.408(8) . ?
C26 C31 1.389(8) . ?
C27 C28 1.405(9) . ?
C27 C32 1.469(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.354(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.413(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(8) . ?
C31 C33 1.525(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Cl1A C2A 1.719(6) . ?
Cl2A C6A 1.728(6) . ?
Si1A C7A 1.763(7) . ?
Si1A C8A 1.851(11) . ?
Si1A C9A 1.844(8) . ?
Si1A C10A 1.859(9) . ?
F1A C12A 1.264(10) . ?
F2A C12A 1.336(9) . ?
F3A C12A 1.369(9) . ?
F4A C13A 1.310(7) . ?
F5A C13A 1.362(6) . ?
F6A C13A 1.339(7) . ?
F7A C14A 1.327(10) . ?
F8A C14A 1.380(8) . ?
F9A C14A 1.313(8) . ?
O1A C11A 1.343(5) . ?
N1A C1A 1.362(7) . ?
C1A C2A 1.430(8) . ?
C1A C6A 1.415(8) . ?
C2A C3A 1.382(9) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.375(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.368(9) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.397(8) . ?
C7A H7A 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.549(9) . ?
C11A C13A 1.567(6) . ?
C11A C14A 1.557(8) . ?
Cl1B C2B 1.85(4) . ?
Cl2B C6B 1.76(6) . ?
Si1B C7B 1.64(2) . ?
Si1B C8B 1.93(3) . ?
Si1B C9B 1.75(3) . ?
Si1B C10B 1.69(4) . ?
F1B C12B 1.40(2) . ?
F2B C12B 1.34(2) . ?
F3B C12B 1.39(2) . ?
F4B C13B 1.19(2) . ?
F5B C13B 1.439(19) . ?
F6B C13B 1.36(2) . ?
F7B C14B 1.38(2) . ?
F8B C14B 1.46(3) . ?
F9B C14B 1.36(2) . ?
O1B C11B 1.467(15) . ?
N1B C1B 1.47(6) . ?
C1B C2B 1.25(7) . ?
C1B C6B 1.30(7) . ?
C2B C3B 1.34(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.44(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.22(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.43(7) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.32(2) . ?
C11B C13B 1.61(2) . ?
C11B C14B 1.37(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
O1A V1 C15 105.98(17) . . ?
N1A V1 C15 103.95(17) . . ?
N1A V1 O1A 117.4(2) . . ?
N1A V1 C7A 114.2(3) . . ?
C7A V1 C15 106.8(2) . . ?
C7A V1 O1A 107.6(3) . . ?
O1B V1 C15 103.2(4) . . ?
N1B V1 C15 112.9(10) . . ?
N1B V1 O1B 115.7(11) . . ?
C7B V1 C15 111.7(8) . . ?
C7B V1 O1B 104.0(9) . . ?
C7B V1 N1B 109.0(13) . . ?
C15 N2 C17 111.7(3) . . ?
C15 N2 C18 125.6(3) . . ?
C17 N2 C18 122.5(3) . . ?
C15 N3 C16 111.2(3) . . ?
C15 N3 C26 126.5(3) . . ?
C16 N3 C26 122.3(3) . . ?
N2 C15 V1 128.3(3) . . ?
N3 C15 V1 128.2(3) . . ?
N3 C15 N2 103.5(3) . . ?
N3 C16 H16 126.4 . . ?
C17 C16 N3 107.1(4) . . ?
C17 C16 H16 126.4 . . ?
N2 C17 H17 126.8 . . ?
C16 C17 N2 106.5(4) . . ?
C16 C17 H17 126.8 . . ?
C19 C18 N2 117.2(4) . . ?
C19 C18 C23 123.8(4) . . ?
C23 C18 N2 118.9(4) . . ?
C18 C19 C20 117.1(4) . . ?
C18 C19 C24 121.3(4) . . ?
C20 C19 C24 121.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 116.2(4) . . ?
C18 C23 C25 121.8(4) . . ?
C22 C23 C25 121.9(4) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N3 116.7(5) . . ?
C31 C26 N3 118.4(5) . . ?
C31 C26 C27 124.9(5) . . ?
C26 C27 C32 122.3(5) . . ?
C28 C27 C26 114.8(7) . . ?
C28 C27 C32 122.9(7) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.7(8) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(6) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(8) . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 117.3(7) . . ?
C26 C31 C33 121.8(5) . . ?
C30 C31 C33 120.9(6) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7A Si1A C8A 107.9(4) . . ?
C7A Si1A C9A 115.7(4) . . ?
C7A Si1A C10A 108.2(4) . . ?
C8A Si1A C10A 107.7(5) . . ?
C9A Si1A C8A 107.3(5) . . ?
C9A Si1A C10A 109.7(4) . . ?
C11A O1A V1 151.3(4) . . ?
C1A N1A V1 175.1(4) . . ?
N1A C1A C2A 122.3(5) . . ?
N1A C1A C6A 122.8(5) . . ?
C6A C1A C2A 114.8(5) . . ?
C1A C2A Cl1A 118.3(4) . . ?
C3A C2A Cl1A 119.8(5) . . ?
C3A C2A C1A 121.9(6) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.6(6) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.4(6) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A H5A 120.1 . . ?
C4A C5A C6A 119.8(6) . . ?
C6A C5A H5A 120.1 . . ?
C1A C6A Cl2A 118.3(4) . . ?
C5A C6A Cl2A 119.2(5) . . ?
C5A C6A C1A 122.5(6) . . ?
V1 C7A H7A 106.7 . . ?
Si1A C7A V1 146.6(4) . . ?
Si1A C7A H7A 106.7 . . ?
Si1A C8A H8AA 109.5 . . ?
Si1A C8A H8AB 109.5 . . ?
Si1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si1A C9A H9AA 109.5 . . ?
Si1A C9A H9AB 109.5 . . ?
Si1A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si1A C10A H10A 109.5 . . ?
Si1A C10A H10B 109.5 . . ?
Si1A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
O1A C11A C12A 112.0(5) . . ?
O1A C11A C13A 108.7(4) . . ?
O1A C11A C14A 112.8(4) . . ?
C12A C11A C13A 108.7(4) . . ?
C12A C11A C14A 108.7(5) . . ?
C14A C11A C13A 105.8(4) . . ?
F1A C12A F2A 111.3(7) . . ?
F1A C12A F3A 106.7(7) . . ?
F1A C12A C11A 116.1(6) . . ?
F2A C12A F3A 106.4(7) . . ?
F2A C12A C11A 108.4(6) . . ?
F3A C12A C11A 107.5(7) . . ?
F4A C13A F5A 108.4(5) . . ?
F4A C13A F6A 107.2(5) . . ?
F4A C13A C11A 112.8(4) . . ?
F5A C13A C11A 111.6(5) . . ?
F6A C13A F5A 107.1(5) . . ?
F6A C13A C11A 109.5(4) . . ?
F7A C14A F8A 106.8(6) . . ?
F7A C14A C11A 112.4(6) . . ?
F8A C14A C11A 108.1(6) . . ?
F9A C14A F7A 110.5(7) . . ?
F9A C14A F8A 107.1(6) . . ?
F9A C14A C11A 111.7(6) . . ?
C7B Si1B C8B 114.4(11) . . ?
C7B Si1B C9B 99.4(14) . . ?
C7B Si1B C10B 114.1(13) . . ?
C9B Si1B C8B 108.5(14) . . ?
C10B Si1B C8B 110.6(13) . . ?
C10B Si1B C9B 109.1(15) . . ?
C11B O1B V1 142.8(9) . . ?
C1B N1B V1 152(3) . . ?
C2B C1B N1B 109(5) . . ?
C2B C1B C6B 118(5) . . ?
C6B C1B N1B 132(5) . . ?
C1B C2B Cl1B 122(4) . . ?
C1B C2B C3B 127(5) . . ?
C3B C2B Cl1B 110(4) . . ?
C2B C3B H3B 122.8 . . ?
C2B C3B C4B 114(4) . . ?
C4B C3B H3B 122.8 . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B C3B 119(5) . . ?
C5B C4B H4B 120.6 . . ?
C4B C5B H5B 118.9 . . ?
C4B C5B C6B 122(5) . . ?
C6B C5B H5B 118.9 . . ?
C1B C6B Cl2B 119(5) . . ?
C1B C6B C5B 119(5) . . ?
C5B C6B Cl2B 122(4) . . ?
V1 C7B H7B 103.6 . . ?
Si1B C7B V1 152.9(15) . . ?
Si1B C7B H7B 103.6 . . ?
Si1B C8B H8BA 109.5 . . ?
Si1B C8B H8BB 109.5 . . ?
Si1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
Si1B C9B H9BA 109.5 . . ?
Si1B C9B H9BB 109.5 . . ?
Si1B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si1B C10B H10D 109.5 . . ?
Si1B C10B H10E 109.5 . . ?
Si1B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O1B C11B C13B 102.2(9) . . ?
C12B C11B O1B 107.6(11) . . ?
C12B C11B C13B 120.0(12) . . ?
C12B C11B C14B 118.9(14) . . ?
C14B C11B O1B 98.3(12) . . ?
C14B C11B C13B 106.3(13) . . ?
F2B C12B F1B 105.8(15) . . ?
F2B C12B F3B 101.4(14) . . ?
F3B C12B F1B 102.1(15) . . ?
C11B C12B F1B 110.6(14) . . ?
C11B C12B F2B 117.0(17) . . ?
C11B C12B F3B 118.2(16) . . ?
F4B C13B F5B 109.2(17) . . ?
F4B C13B F6B 110.9(18) . . ?
F4B C13B C11B 124.5(16) . . ?
F5B C13B C11B 103.0(14) . . ?
F6B C13B F5B 100.4(15) . . ?
F6B C13B C11B 106.0(15) . . ?
F7B C14B F8B 97.6(16) . . ?
F9B C14B F7B 99.5(15) . . ?
F9B C14B F8B 103.0(17) . . ?
F9B C14B C11B 113.3(17) . . ?
C11B C14B F7B 124.1(17) . . ?
C11B C14B F8B 116.0(16) . . ?

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
V1 O1A C11A C12A -139.6(7) . . . . ?
V1 O1A C11A C13A 100.3(7) . . . . ?
V1 O1A C11A C14A -16.6(9) . . . . ?
V1 O1B C11B C12B 41(2) . . . . ?
V1 O1B C11B C13B -86.2(18) . . . . ?
V1 O1B C11B C14B 165.0(18) . . . . ?
V1 N1B C1B C2B 16(9) . . . . ?
V1 N1B C1B C6B -175(5) . . . . ?
N2 C18 C19 C20 -177.8(4) . . . . ?
N2 C18 C19 C24 1.9(6) . . . . ?
N2 C18 C23 C22 178.8(3) . . . . ?
N2 C18 C23 C25 -0.2(6) . . . . ?
N3 C16 C17 N2 -0.7(6) . . . . ?
N3 C26 C27 C28 -178.4(4) . . . . ?
N3 C26 C27 C32 0.7(7) . . . . ?
N3 C26 C31 C30 178.6(4) . . . . ?
N3 C26 C31 C33 -1.5(7) . . . . ?
C15 V1 C7A Si1A -135.5(7) . . . . ?
C15 V1 N1B C1B 61(6) . . . . ?
C15 V1 C7B Si1B 115(3) . . . . ?
C15 N2 C17 C16 0.8(5) . . . . ?
C15 N2 C18 C19 -93.7(5) . . . . ?
C15 N2 C18 C23 89.7(5) . . . . ?
C15 N3 C16 C17 0.4(6) . . . . ?
C15 N3 C26 C27 -101.9(5) . . . . ?
C15 N3 C26 C31 79.0(6) . . . . ?
C16 N3 C15 V1 178.1(3) . . . . ?
C16 N3 C15 N2 0.1(5) . . . . ?
C16 N3 C26 C27 77.0(6) . . . . ?
C16 N3 C26 C31 -102.0(5) . . . . ?
C17 N2 C15 V1 -178.6(3) . . . . ?
C17 N2 C15 N3 -0.6(5) . . . . ?
C17 N2 C18 C19 80.5(5) . . . . ?
C17 N2 C18 C23 -96.1(5) . . . . ?
C18 N2 C15 V1 -3.8(6) . . . . ?
C18 N2 C15 N3 174.1(4) . . . . ?
C18 N2 C17 C16 -174.1(4) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C19 C18 C23 C22 2.4(6) . . . . ?
C19 C18 C23 C25 -176.6(4) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C18 -1.5(6) . . . . ?
C21 C22 C23 C25 177.5(4) . . . . ?
C23 C18 C19 C20 -1.3(6) . . . . ?
C23 C18 C19 C24 178.3(4) . . . . ?
C24 C19 C20 C21 179.7(4) . . . . ?
C26 N3 C15 V1 -2.8(6) . . . . ?
C26 N3 C15 N2 179.2(4) . . . . ?
C26 N3 C16 C17 -178.8(5) . . . . ?
C26 C27 C28 C29 -0.9(9) . . . . ?
C27 C26 C31 C30 -0.4(7) . . . . ?
C27 C26 C31 C33 179.5(5) . . . . ?
C27 C28 C29 C30 1.0(11) . . . . ?
C28 C29 C30 C31 -0.8(10) . . . . ?
C29 C30 C31 C26 0.5(8) . . . . ?
C29 C30 C31 C33 -179.5(5) . . . . ?
C31 C26 C27 C28 0.6(7) . . . . ?
C31 C26 C27 C32 179.7(6) . . . . ?
C32 C27 C28 C29 -179.9(7) . . . . ?
Cl1A C2A C3A C4A -178.8(5) . . . . ?
O1A V1 C7A Si1A 111.0(8) . . . . ?
O1A C11A C12A F1A -158.5(6) . . . . ?
O1A C11A C12A F2A 75.4(7) . . . . ?
O1A C11A C12A F3A -39.2(7) . . . . ?
O1A C11A C13A F4A -45.6(6) . . . . ?
O1A C11A C13A F5A -167.9(5) . . . . ?
O1A C11A C13A F6A 73.7(5) . . . . ?
O1A C11A C14A F7A 75.1(6) . . . . ?
O1A C11A C14A F8A -42.5(7) . . . . ?
O1A C11A C14A F9A -160.0(6) . . . . ?
N1A V1 C7A Si1A -21.2(9) . . . . ?
N1A C1A C2A Cl1A 4.6(8) . . . . ?
N1A C1A C2A C3A -174.0(6) . . . . ?
N1A C1A C6A Cl2A -6.4(9) . . . . ?
N1A C1A C6A C5A 173.7(6) . . . . ?
C1A C2A C3A C4A -0.3(10) . . . . ?
C2A C1A C6A Cl2A 176.9(5) . . . . ?
C2A C1A C6A C5A -3.0(9) . . . . ?
C2A C3A C4A C5A -2.2(9) . . . . ?
C3A C4A C5A C6A 2.0(9) . . . . ?
C4A C5A C6A Cl2A -179.1(5) . . . . ?
C4A C5A C6A C1A 0.8(9) . . . . ?
C6A C1A C2A Cl1A -178.6(5) . . . . ?
C6A C1A C2A C3A 2.8(9) . . . . ?
C8A Si1A C7A V1 -140.0(8) . . . . ?
C9A Si1A C7A V1 99.8(9) . . . . ?
C10A Si1A C7A V1 -23.7(9) . . . . ?
C12A C11A C13A F4A -167.7(5) . . . . ?
C12A C11A C13A F5A 70.0(6) . . . . ?
C12A C11A C13A F6A -48.4(6) . . . . ?
C12A C11A C14A F7A -160.1(6) . . . . ?
C12A C11A C14A F8A 82.3(6) . . . . ?
C12A C11A C14A F9A -35.2(8) . . . . ?
C13A C11A C12A F1A -38.4(8) . . . . ?
C13A C11A C12A F2A -164.5(6) . . . . ?
C13A C11A C12A F3A 80.9(7) . . . . ?
C13A C11A C14A F7A -43.5(6) . . . . ?
C13A C11A C14A F8A -161.1(5) . . . . ?
C13A C11A C14A F9A 81.3(7) . . . . ?
C14A C11A C12A F1A 76.3(7) . . . . ?
C14A C11A C12A F2A -49.8(8) . . . . ?
C14A C11A C12A F3A -164.5(6) . . . . ?
C14A C11A C13A F4A 75.7(6) . . . . ?
C14A C11A C13A F5A -46.6(6) . . . . ?
C14A C11A C13A F6A -165.0(5) . . . . ?
Cl1B C2B C3B C4B -178(3) . . . . ?
O1B V1 N1B C1B -57(6) . . . . ?
O1B V1 C7B Si1B -135(3) . . . . ?
O1B C11B C12B F1B -167.4(13) . . . . ?
O1B C11B C12B F2B 71.3(17) . . . . ?
O1B C11B C12B F3B -50.3(18) . . . . ?
O1B C11B C13B F4B -37(2) . . . . ?
O1B C11B C13B F5B -161.7(12) . . . . ?
O1B C11B C13B F6B 93.3(12) . . . . ?
O1B C11B C14B F7B 77(2) . . . . ?
O1B C11B C14B F8B -43.1(18) . . . . ?
O1B C11B C14B F9B -162.0(16) . . . . ?
N1B V1 C7B Si1B -11(4) . . . . ?
N1B C1B C2B Cl1B -7(6) . . . . ?
N1B C1B C2B C3B -178(4) . . . . ?
N1B C1B C6B Cl2B 5(9) . . . . ?
N1B C1B C6B C5B -179(5) . . . . ?
C1B C2B C3B C4B -7(7) . . . . ?
C2B C1B C6B Cl2B 173(4) . . . . ?
C2B C1B C6B C5B -10(8) . . . . ?
C2B C3B C4B C5B 2(6) . . . . ?
C3B C4B C5B C6B -2(7) . . . . ?
C4B C5B C6B Cl2B -177(4) . . . . ?
C4B C5B C6B C1B 6(8) . . . . ?
C6B C1B C2B Cl1B -179(4) . . . . ?
C6B C1B C2B C3B 11(9) . . . . ?
C7B V1 N1B C1B -174(6) . . . . ?
C8B Si1B C7B V1 174(3) . . . . ?
C9B Si1B C7B V1 58(3) . . . . ?
C10B Si1B C7B V1 -58(4) . . . . ?
C12B C11B C13B F4B -155.9(18) . . . . ?
C12B C11B C13B F5B 79.5(17) . . . . ?
C12B C11B C13B F6B -25.5(17) . . . . ?
C12B C11B C14B F7B -167.1(17) . . . . ?
C12B C11B C14B F8B 72(2) . . . . ?
C12B C11B C14B F9B -47(2) . . . . ?
C13B C11B C12B F1B -51.4(19) . . . . ?
C13B C11B C12B F2B -172.6(13) . . . . ?
C13B C11B C12B F3B 65.7(19) . . . . ?
C13B C11B C14B F7B -28(2) . . . . ?
C13B C11B C14B F8B -148.5(16) . . . . ?
C13B C11B C14B F9B 92.7(17) . . . . ?
C14B C11B C12B F1B 82.2(19) . . . . ?
C14B C11B C12B F2B -39(2) . . . . ?
C14B C11B C12B F3B -160.7(16) . . . . ?
C14B C11B C13B F4B 65(2) . . . . ?
C14B C11B C13B F5B -59.1(17) . . . . ?
C14B C11B C13B F6B -164.1(14) . . . . ?

_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
- Detector area 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_20240114_f2nvcf3ixy
_database_code_depnum_ccdc_archive 'CCDC 2358164'
loop_
_audit_author_name
_audit_author_address
'Kotohiro NOMURA'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2024-05-25 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 F11 N3 O Si V'
_chemical_formula_sum            'C33 H33 F11 N3 O Si V'
_chemical_formula_weight         775.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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'
V V 0.3005 0.5294 '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                   9.6615(4)
_cell_length_b                   12.4091(4)
_cell_length_c                   16.1836(5)
_cell_angle_alpha                91.240(2)
_cell_angle_beta                 95.293(3)
_cell_angle_gamma                111.900(3)
_cell_volume                     1789.27(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18611
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.9900
_cell_measurement_theta_min      2.3800
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26875
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  82.00   0.50    5.00    --   -8.00   0.00-180.00  360
  2  ω    -98.00  82.00   0.50    5.00    --   -8.00  55.00-144.00  360
  3  ω    -98.00  82.00   0.50    5.00    --   -8.00  44.00  72.00  360
  4  ω    -98.00 -20.50   0.50    5.00    --   -8.00   0.00-144.00  155
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0385898000
_diffrn_orient_matrix_UB_12      -0.0609778000
_diffrn_orient_matrix_UB_13      0.0010375000
_diffrn_orient_matrix_UB_21      -0.0669738000
_diffrn_orient_matrix_UB_22      0.0086464000
_diffrn_orient_matrix_UB_23      0.0061064000
_diffrn_orient_matrix_UB_31      -0.0189793000
_diffrn_orient_matrix_UB_32      -0.0040221000
_diffrn_orient_matrix_UB_33      -0.0436602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6382
_reflns_number_total             8543
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         1.953
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     529
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.085
_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)+(0.1224P)²+4.7494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2238
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C11B, Si1A}
{Si1B, C11A}
2. Restrained distances
 Si1B-C7B \\sim Si1A-C7A
 with sigma of 0.02
 F1B-C12B \\sim F4A-C13A
 with sigma of 0.02
 C11B-F1B \\sim C11A-F4A
 with sigma of 0.04
 F3B-C12B \\sim F6A-C13A
 with sigma of 0.02
 F3B-F1B \\sim F6A-F4A
 with sigma of 0.04
 F2B-F1B \\sim F5A-F4A
 with sigma of 0.04
 C11B-F3B \\sim C11A-F6A
 with sigma of 0.04
 F3B-F2B \\sim F6A-F5A
 with sigma of 0.04
 F8B-C14B \\sim F1A-C12A
 with sigma of 0.02
 F7B-C14B \\sim F3A-C12A
 with sigma of 0.02
 C11B-F8B \\sim C11A-F1A
 with sigma of 0.04
 C11B-F7B \\sim C11A-F3A
 with sigma of 0.04
 F9B-F8B \\sim F2A-F1A
 with sigma of 0.04
 F9B-F7B \\sim F2A-F3A
 with sigma of 0.04
 F8B-F7B \\sim F1A-F3A
 with sigma of 0.04
 Si1B-C8B \\sim Si1A-C10A
 with sigma of 0.02
 Si1B-C9B \\sim Si1A-C9A
 with sigma of 0.02
 C7B-C8B \\sim C7A-C10A
 with sigma of 0.04
 C7B-C9B \\sim C7A-C9A
 with sigma of 0.04
 F6B-C13B \\sim F7A-C14A
 with sigma of 0.02
 C8B-C9B \\sim C10A-C9A
 with sigma of 0.04
 C8B-C10B \\sim C10A-C8A
 with sigma of 0.04
 C9B-C10B \\sim C9A-C8A
 with sigma of 0.04
 Si1B-C10B \\sim Si1A-C8A
 with sigma of 0.02
 C11B-F6B \\sim C11A-F7A
 with sigma of 0.04
 C7B-C10B \\sim C7A-C8A
 with sigma of 0.04
 F5B-F6B \\sim F9A-F7A
 with sigma of 0.04
 F6B-F4B \\sim F7A-F8A
 with sigma of 0.04
 V1-C7B \\sim V1-C7A
 with sigma of 0.02
 V1-Si1B \\sim V1-Si1A
 with sigma of 0.04
 V1-O1B \\sim V1-O1A
 with sigma of 0.02
 O1B-C11B \\sim O1A-C11A
 with sigma of 0.02
 C11B-C13B \\sim C11A-C14A
 with sigma of 0.02
 C11B-C14B \\sim C11A-C12A
 with sigma of 0.02
 C11B-C12B \\sim C11A-C13A
 with sigma of 0.02
 F5B-C13B \\sim F9A-C14A
 with sigma of 0.02
 F9B-C14B \\sim F2A-C12A
 with sigma of 0.02
 F2B-C12B \\sim F5A-C13A
 with sigma of 0.02
 F4B-C13B \\sim F8A-C14A
 with sigma of 0.02
 V1-C11B \\sim V1-C11A
 with sigma of 0.04
 O1B-C13B \\sim O1A-C14A
 with sigma of 0.04
 O1B-C14B \\sim O1A-C12A
 with sigma of 0.04
 O1B-C12B \\sim O1A-C13A
 with sigma of 0.04
 C11B-F5B \\sim C11A-F9A
 with sigma of 0.04
 C11B-F9B \\sim C11A-F2A
 with sigma of 0.04
 C11B-F2B \\sim C11A-F5A
 with sigma of 0.04
 C11B-F4B \\sim C11A-F8A
 with sigma of 0.04
 F5B-F4B \\sim F9A-F8A
 with sigma of 0.04
 C13B-C14B \\sim C14A-C12A
 with sigma of 0.04
 C13B-C12B \\sim C14A-C13A
 with sigma of 0.04
 C14B-C12B \\sim C12A-C13A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F7A \\sim F9A \\sim C13A \\sim F8A \\sim F5A \\sim F4A \\sim O1A \\sim C11A
\\sim F2A \\sim C12A \\sim F6A \\sim C14A \\sim F1A \\sim F3A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C14B \\sim C13B \\sim F8B \\sim F7B \\sim F9B \\sim F2B \\sim F1B \\sim C12B
\\sim F3B \\sim O1B \\sim F4B \\sim F5B \\sim F6B \\sim C11B \\sim V1: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C9A \\sim C10A \\sim C7A \\sim Si1A \\sim C8A \\sim V1: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
Uanis(C10A) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C8A) = Uanis(Si1A) = Uanis(C10A) = Uanis(C9A)
Uanis(C11B) = Uanis(Si1A)
Uanis(Si1B) = Uanis(C11A)
4. Rigid body (RIGU) restrains
 C14B, F5B, F8B, F7B, F9B, F2B, C11B, F3B, O1B, F4B, C13B, C12B, F6B, F1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7A, F1A, C13A, F8A, F5A, F4A, C14A, F2A, O1A, F6A, F9A, C11A, F3A, C12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C7A, Si1A, C10A, C9A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 V1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7B, Si1B, C10B, C8B, C9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C7A)=Sof(H7A)=Sof(Si1A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C12A)=Sof(C14A)=Sof(F1A)=Sof(F3A)=Sof(F2A)=Sof(F5A)=Sof(F4A)=Sof(C13A)=
 Sof(F6A)=Sof(O1A)=Sof(F8A)=Sof(F9A)=Sof(F7A)=Sof(C11A)=1-FVAR(1)
 Sof(Si1B)=Sof(O1B)=Sof(C7B)=Sof(H7B)=Sof(C11B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(F5B)=Sof(F6B)=Sof(F3B)=Sof(F9B)=Sof(F2B)=Sof(F8B)=Sof(F4B)=
 Sof(F1B)=Sof(F7B)=Sof(C13B)=Sof(C14B)=Sof(C12B)=FVAR(1)
6.a Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C5(H5), C4(H4), C16(H16), C30(H30), C29(H29), C28(H28), C3(H3),
 C22(H22), C20(H20), C21(H21), C7B(H7B), C7A(H7A)
6.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C32(H32A,H32B,
 H32C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10A,H10B,H10C)
;
_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
V1 V 0.65343(6) 0.30259(5) 0.73516(4) 0.02515(19) Uani 1 1 d D U . . .
F2 F 0.9630(3) 0.6069(2) 0.65201(16) 0.0520(7) Uani 1 1 d . . . . .
F1 F 0.9307(3) 0.4338(2) 0.90797(15) 0.0451(6) Uani 1 1 d . . . . .
N2 N 0.3267(3) 0.3050(3) 0.72071(19) 0.0285(6) Uani 1 1 d . . . . .
N3 N 0.4853(3) 0.4672(3) 0.77775(19) 0.0286(6) Uani 1 1 d . . . . .
N1 N 0.8052(3) 0.4262(3) 0.7486(2) 0.0293(6) Uani 1 1 d . . . . .
C15 C 0.4759(4) 0.3621(3) 0.7460(2) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.9386(4) 0.5141(3) 0.7780(2) 0.0276(7) Uani 1 1 d . . . . .
C6 C 1.0192(4) 0.6056(3) 0.7308(2) 0.0336(8) Uani 1 1 d . . . . .
C26 C 0.6169(4) 0.5567(3) 0.8206(2) 0.0314(8) Uani 1 1 d . . . . .
C2 C 1.0035(4) 0.5204(3) 0.8596(2) 0.0325(8) Uani 1 1 d . . . . .
C23 C 0.2178(4) 0.1005(4) 0.7496(3) 0.0387(9) Uani 1 1 d . . . . .
C18 C 0.2567(4) 0.1842(3) 0.6898(3) 0.0325(8) Uani 1 1 d . . . . .
C17 C 0.2454(4) 0.3736(4) 0.7363(3) 0.0364(9) Uani 1 1 d . . . . .
H17 H 0.140274 0.352675 0.724275 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6896(5) 0.6570(3) 0.7803(3) 0.0380(9) Uani 1 1 d . . . . .
C5 C 1.1514(5) 0.6956(3) 0.7616(3) 0.0374(9) Uani 1 1 d . . . . .
H5 H 1.202781 0.755197 0.727035 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6604(4) 0.5402(3) 0.9027(2) 0.0346(8) Uani 1 1 d . . . . .
C19 C 0.2283(4) 0.1584(4) 0.6048(3) 0.0415(10) Uani 1 1 d . . . . .
C4 C 1.2071(4) 0.6971(3) 0.8436(3) 0.0384(9) Uani 1 1 d . . . . .
H4 H 1.296979 0.758659 0.865868 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3451(5) 0.4756(4) 0.7720(3) 0.0382(9) Uani 1 1 d . . . . .
H16 H 0.323695 0.540711 0.789669 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2688(5) 0.2520(5) 0.5445(3) 0.0511(12) Uani 1 1 d . . . . .
H24A H 0.208217 0.299373 0.550021 0.077 Uiso 1 1 calc R U . . .
H24B H 0.249403 0.216643 0.487773 0.077 Uiso 1 1 calc R U . . .
H24C H 0.375448 0.301386 0.556213 0.077 Uiso 1 1 calc R U . . .
C30 C 0.8107(5) 0.7453(4) 0.8253(3) 0.0474(11) Uani 1 1 d . . . . .
H30 H 0.862574 0.814807 0.799420 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8558(5) 0.7332(4) 0.9065(4) 0.0523(13) Uani 1 1 d . . . . .
H29 H 0.937607 0.794573 0.936349 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7819(5) 0.6307(4) 0.9457(3) 0.0450(10) Uani 1 1 d . . . . .
H28 H 0.814631 0.622835 1.001584 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2501(5) 0.1343(4) 0.8411(3) 0.0468(11) Uani 1 1 d . . . . .
H25A H 0.358886 0.168272 0.856337 0.070 Uiso 1 1 calc R U . . .
H25B H 0.206054 0.065143 0.872390 0.070 Uiso 1 1 calc R U . . .
H25C H 0.206446 0.191499 0.854186 0.070 Uiso 1 1 calc R U . . .
C33 C 0.6417(6) 0.6692(4) 0.6904(3) 0.0524(11) Uani 1 1 d . . . . .
H33A H 0.640994 0.602839 0.656155 0.079 Uiso 1 1 calc R U . . .
H33B H 0.712172 0.741487 0.671286 0.079 Uiso 1 1 calc R U . . .
H33C H 0.540727 0.671036 0.685606 0.079 Uiso 1 1 calc R U . . .
C32 C 0.5825(5) 0.4289(4) 0.9432(3) 0.0398(9) Uani 1 1 d . . . . .
H32A H 0.473807 0.403307 0.928863 0.060 Uiso 1 1 calc R U . . .
H32B H 0.606076 0.441803 1.003670 0.060 Uiso 1 1 calc R U . . .
H32C H 0.616804 0.368838 0.923423 0.060 Uiso 1 1 calc R U . . .
C3 C 1.1324(5) 0.6095(4) 0.8935(3) 0.0391(9) Uani 1 1 d . . . . .
H3 H 1.169444 0.610730 0.950160 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1467(5) -0.0154(4) 0.7197(4) 0.0534(13) Uani 1 1 d . . . . .
H22 H 0.117639 -0.074815 0.757907 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1577(5) 0.0385(5) 0.5791(4) 0.0569(14) Uani 1 1 d . . . . .
H20 H 0.137533 0.015821 0.521424 0.068 Uiso 1 1 calc R U . . .
C21 C 0.1182(5) -0.0451(4) 0.6358(4) 0.0627(16) Uani 1 1 d . . . . .
H21 H 0.070391 -0.124679 0.616929 0.075 Uiso 1 1 calc R U . . .
Si1B Si 0.70570(12) 0.29228(12) 0.53105(7) 0.0359(3) Uani 0.903(2) 1 d D . P A
1
O1B O 0.6394(3) 0.1811(3) 0.8057(2) 0.0319(7) Uani 0.903(2) 1 d D U P A 1
C7B C 0.6194(5) 0.2517(4) 0.6255(3) 0.0299(9) Uani 0.903(2) 1 d D . P A 1
H7B H 0.530029 0.184188 0.615411 0.036 Uiso 0.903(2) 1 calc R U P A 1
C11B C 0.6792(4) 0.0923(3) 0.8293(3) 0.0471(8) Uani 0.903(2) 1 d D U P A 1
C8B C 0.6073(6) 0.1754(6) 0.4487(4) 0.0553(14) Uani 0.903(2) 1 d D . P A 1
H8BA H 0.595236 0.099769 0.470577 0.083 Uiso 0.903(2) 1 calc R U P A 1
H8BB H 0.666274 0.187808 0.401201 0.083 Uiso 0.903(2) 1 calc R U P A 1
H8BC H 0.508331 0.176906 0.430854 0.083 Uiso 0.903(2) 1 calc R U P A 1
C9B C 0.9047(6) 0.3107(6) 0.5501(3) 0.0542(14) Uani 0.903(2) 1 d D . P A 1
H9BA H 0.952650 0.364840 0.598563 0.081 Uiso 0.903(2) 1 calc R U P A 1
H9BB H 0.955811 0.341722 0.501215 0.081 Uiso 0.903(2) 1 calc R U P A 1
H9BC H 0.911425 0.235163 0.560511 0.081 Uiso 0.903(2) 1 calc R U P A 1
C10B C 0.6944(6) 0.4302(5) 0.4978(4) 0.0559(14) Uani 0.903(2) 1 d D . P A 1
H10A H 0.589537 0.423347 0.492787 0.084 Uiso 0.903(2) 1 calc R U P A 1
H10B H 0.733703 0.447290 0.443832 0.084 Uiso 0.903(2) 1 calc R U P A 1
H10C H 0.753956 0.493326 0.539029 0.084 Uiso 0.903(2) 1 calc R U P A 1
F5B F 0.4642(3) -0.0294(3) 0.7420(2) 0.0588(9) Uani 0.903(2) 1 d D U P A 1
F6B F 0.5891(3) -0.1152(2) 0.8104(3) 0.0724(12) Uani 0.903(2) 1 d D U P A 1
F3B F 0.8852(4) 0.0311(3) 0.8343(4) 0.0935(16) Uani 0.903(2) 1 d D U P A 1
F9B F 0.6510(6) 0.1533(3) 0.9646(2) 0.0924(15) Uani 0.903(2) 1 d D U P A 1
F2B F 0.9059(4) 0.1863(3) 0.7710(4) 0.0909(14) Uani 0.903(2) 1 d D U P A 1
F8B F 0.4619(4) -0.0130(3) 0.8927(3) 0.0842(13) Uani 0.903(2) 1 d D U P A 1
F4B F 0.6984(7) 0.0115(4) 0.6981(3) 0.0952(14) Uani 0.903(2) 1 d D U P A 1
F1B F 0.9054(5) 0.1977(3) 0.9125(3) 0.1029(17) Uani 0.903(2) 1 d D U P A 1
F7B F 0.6999(8) 0.0003(5) 0.9566(3) 0.121(2) Uani 0.903(2) 1 d D U P A 1
C13B C 0.5916(9) -0.0145(6) 0.7744(6) 0.0852(18) Uani 0.903(2) 1 d D U P A 1
C14B C 0.6185(11) 0.0570(7) 0.9163(5) 0.0868(18) Uani 0.903(2) 1 d D U P A 1
C12B C 0.8457(8) 0.1231(6) 0.8350(6) 0.0854(18) Uani 0.903(2) 1 d D U P A 1
C7A C 0.585(3) 0.185(3) 0.799(2) 0.040(4) Uani 0.097(2) 1 d D U P A 2
H7A H 0.490467 0.171176 0.818910 0.048 Uiso 0.097(2) 1 calc R U P A 2
Si1A Si 0.6792(4) 0.0923(3) 0.8293(3) 0.0471(8) Uani 0.097(2) 1 d D U P A 2
C8A C 0.766(4) 0.128(3) 0.9336(14) 0.0471(8) Uani 0.097(2) 1 d D U P A 2
H8AA H 0.817079 0.075556 0.948725 0.071 Uiso 0.097(2) 1 calc R U P A 2
H8AB H 0.838833 0.208677 0.938299 0.071 Uiso 0.097(2) 1 calc R U P A 2
H8AC H 0.689035 0.120460 0.971158 0.071 Uiso 0.097(2) 1 calc R U P A 2
C9A C 0.525(3) -0.045(2) 0.825(3) 0.0471(8) Uani 0.097(2) 1 d D U P A 2
H9AA H 0.562471 -0.105780 0.840298 0.071 Uiso 0.097(2) 1 calc R U P A 2
H9AB H 0.454319 -0.040953 0.863140 0.071 Uiso 0.097(2) 1 calc R U P A 2
H9AC H 0.474123 -0.063061 0.767935 0.071 Uiso 0.097(2) 1 calc R U P A 2
C10A C 0.801(4) 0.074(3) 0.754(2) 0.0471(8) Uani 0.097(2) 1 d D U P A 2
H10D H 0.848801 0.021152 0.775126 0.071 Uiso 0.097(2) 1 calc R U P A 2
H10E H 0.740674 0.040436 0.700842 0.071 Uiso 0.097(2) 1 calc R U P A 2
H10F H 0.878372 0.149396 0.745621 0.071 Uiso 0.097(2) 1 calc R U P A 2
C12A C 0.804(2) 0.213(2) 0.5343(16) 0.052(3) Uani 0.097(2) 1 d D U P A 2
C14A C 0.590(2) 0.232(2) 0.4630(14) 0.057(4) Uani 0.097(2) 1 d D U P A 2
F1A F 0.680(3) 0.102(2) 0.508(2) 0.072(6) Uani 0.097(2) 1 d D U P A 2
F3A F 0.924(2) 0.269(2) 0.4891(15) 0.046(5) Uani 0.097(2) 1 d D U P A 2
F2A F 0.880(3) 0.224(3) 0.6096(14) 0.060(5) Uani 0.097(2) 1 d D U P A 2
F5A F 0.734(4) 0.480(2) 0.548(2) 0.066(5) Uani 0.097(2) 1 d D U P A 2
F4A F 0.943(2) 0.416(3) 0.5777(17) 0.062(6) Uani 0.097(2) 1 d D U P A 2
C13A C 0.811(3) 0.4159(17) 0.5209(15) 0.055(3) Uani 0.097(2) 1 d D U P A 2
F6A F 0.801(3) 0.423(3) 0.4382(14) 0.065(5) Uani 0.097(2) 1 d D U P A 2
O1A O 0.656(4) 0.284(3) 0.6117(10) 0.042(4) Uani 0.097(2) 1 d D U P A 2
F8A F 0.558(3) 0.353(3) 0.452(2) 0.071(6) Uani 0.097(2) 1 d D U P A 2
F9A F 0.470(3) 0.151(2) 0.469(2) 0.073(6) Uani 0.097(2) 1 d D U P A 2
F7A F 0.652(3) 0.186(3) 0.4037(19) 0.076(6) Uani 0.097(2) 1 d D U P A 2
C11A C 0.70570(12) 0.29228(12) 0.53105(7) 0.0359(3) Uani 0.097(2) 1 d D U 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
V1 N1 1.673(3) . ?
V1 C15 2.124(3) . ?
V1 O1B 1.882(3) . ?
V1 C7B 1.829(4) . ?
V1 C7A 1.760(19) . ?
V1 O1A 2.010(15) . ?
F2 C6 1.341(5) . ?
F1 C2 1.356(4) . ?
N2 C15 1.365(5) . ?
N2 C18 1.450(5) . ?
N2 C17 1.390(5) . ?
N3 C15 1.360(4) . ?
N3 C26 1.443(5) . ?
N3 C16 1.392(5) . ?
N1 C1 1.376(5) . ?
C1 C6 1.403(5) . ?
C1 C2 1.396(5) . ?
C6 C5 1.386(6) . ?
C26 C31 1.391(6) . ?
C26 C27 1.398(6) . ?
C2 C3 1.377(6) . ?
C23 C18 1.406(6) . ?
C23 C25 1.502(7) . ?
C23 C22 1.395(6) . ?
C18 C19 1.384(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.349(6) . ?
C31 C30 1.397(6) . ?
C31 C33 1.514(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(6) . ?
C27 C28 1.398(6) . ?
C27 C32 1.503(6) . ?
C19 C24 1.495(7) . ?
C19 C20 1.420(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(6) . ?
C16 H16 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.376(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.402(7) . ?
C28 H28 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3 H3 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.373(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(9) . ?
C21 H21 0.9500 . ?
Si1B C7B 1.800(5) . ?
Si1B C8B 1.854(6) . ?
Si1B C9B 1.845(5) . ?
Si1B C10B 1.844(6) . ?
O1B C11B 1.348(4) . ?
C7B H7B 0.9500 . ?
C11B C13B 1.496(7) . ?
C11B C14B 1.582(9) . ?
C11B C12B 1.501(8) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
F5B C13B 1.237(7) . ?
F6B C13B 1.383(8) . ?
F3B C12B 1.333(8) . ?
F9B C14B 1.332(9) . ?
F2B C12B 1.353(10) . ?
F8B C14B 1.445(10) . ?
F4B C13B 1.642(11) . ?
F1B C12B 1.478(10) . ?
F7B C14B 1.370(9) . ?
C7A H7A 0.9500 . ?
C7A Si1A 1.770(17) . ?
Si1A C8A 1.782(18) . ?
Si1A C9A 1.790(18) . ?
Si1A C10A 1.839(18) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C12A F1A 1.47(2) . ?
C12A F3A 1.39(2) . ?
C12A F2A 1.34(2) . ?
C12A C11A 1.607(18) . ?
C14A F8A 1.65(2) . ?
C14A F9A 1.233(19) . ?
C14A F7A 1.39(2) . ?
C14A C11A 1.461(17) . ?
F5A C13A 1.36(2) . ?
F4A C13A 1.50(2) . ?
C13A F6A 1.339(19) . ?
C13A C11A 1.513(18) . ?
O1A C11A 1.425(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 V1 C15 102.43(14) . . ?
N1 V1 O1B 119.34(15) . . ?
N1 V1 C7B 108.98(18) . . ?
N1 V1 C7A 131.6(13) . . ?
N1 V1 O1A 95.3(10) . . ?
O1B V1 C15 111.05(13) . . ?
C7B V1 C15 101.44(17) . . ?
C7B V1 O1B 111.76(18) . . ?
C7A V1 C15 95.2(8) . . ?
C7A V1 O1A 123.8(17) . . ?
O1A V1 C15 103.6(11) . . ?
C15 N2 C18 125.3(3) . . ?
C15 N2 C17 111.3(3) . . ?
C17 N2 C18 123.0(3) . . ?
C15 N3 C26 126.5(3) . . ?
C15 N3 C16 111.3(3) . . ?
C16 N3 C26 121.9(3) . . ?
C1 N1 V1 164.8(3) . . ?
N2 C15 V1 128.1(2) . . ?
N3 C15 V1 127.9(2) . . ?
N3 C15 N2 104.0(3) . . ?
N1 C1 C6 124.0(3) . . ?
N1 C1 C2 121.8(3) . . ?
C2 C1 C6 114.2(3) . . ?
F2 C6 C1 117.9(3) . . ?
F2 C6 C5 118.5(3) . . ?
C5 C6 C1 123.6(4) . . ?
C31 C26 N3 118.9(4) . . ?
C31 C26 C27 123.2(4) . . ?
C27 C26 N3 117.8(3) . . ?
F1 C2 C1 116.7(3) . . ?
F1 C2 C3 119.0(4) . . ?
C3 C2 C1 124.3(4) . . ?
C18 C23 C25 121.6(4) . . ?
C22 C23 C18 116.7(4) . . ?
C22 C23 C25 121.7(4) . . ?
C23 C18 N2 116.8(4) . . ?
C19 C18 N2 119.0(4) . . ?
C19 C18 C23 124.2(4) . . ?
N2 C17 H17 126.7 . . ?
C16 C17 N2 106.6(3) . . ?
C16 C17 H17 126.7 . . ?
C26 C31 C30 117.6(4) . . ?
C26 C31 C33 121.3(4) . . ?
C30 C31 C33 121.1(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.6 . . ?
C26 C27 C28 117.4(4) . . ?
C26 C27 C32 121.7(4) . . ?
C28 C27 C32 120.9(4) . . ?
C18 C19 C24 121.5(4) . . ?
C18 C19 C20 115.9(4) . . ?
C20 C19 C24 122.6(4) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
N3 C16 H16 126.6 . . ?
C17 C16 N3 106.8(3) . . ?
C17 C16 H16 126.6 . . ?
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 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H22 119.5 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.9(5) . . ?
C20 C21 H21 119.6 . . ?
C7B Si1B C8B 108.9(3) . . ?
C7B Si1B C9B 108.8(2) . . ?
C7B Si1B C10B 110.6(3) . . ?
C9B Si1B C8B 110.0(3) . . ?
C10B Si1B C8B 109.5(3) . . ?
C10B Si1B C9B 109.1(3) . . ?
C11B O1B V1 150.6(3) . . ?
V1 C7B H7B 110.7 . . ?
Si1B C7B V1 138.5(2) . . ?
Si1B C7B H7B 110.7 . . ?
O1B C11B C13B 110.0(4) . . ?
O1B C11B C14B 107.1(4) . . ?
O1B C11B C12B 112.6(4) . . ?
C13B C11B C14B 102.4(5) . . ?
C13B C11B C12B 113.2(5) . . ?
C12B C11B C14B 111.0(6) . . ?
Si1B C8B H8BA 109.5 . . ?
Si1B C8B H8BB 109.5 . . ?
Si1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
Si1B C9B H9BA 109.5 . . ?
Si1B C9B H9BB 109.5 . . ?
Si1B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si1B C10B H10A 109.5 . . ?
Si1B C10B H10B 109.5 . . ?
Si1B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C11B C13B F4B 98.6(5) . . ?
F5B C13B C11B 120.0(6) . . ?
F5B C13B F6B 109.4(6) . . ?
F5B C13B F4B 105.9(7) . . ?
F6B C13B C11B 112.4(6) . . ?
F6B C13B F4B 109.6(6) . . ?
F9B C14B C11B 108.8(6) . . ?
F9B C14B F8B 117.6(7) . . ?
F9B C14B F7B 103.7(7) . . ?
F8B C14B C11B 102.5(6) . . ?
F7B C14B C11B 108.9(7) . . ?
F7B C14B F8B 115.2(6) . . ?
F3B C12B C11B 113.8(5) . . ?
F3B C12B F2B 106.5(7) . . ?
F3B C12B F1B 112.3(6) . . ?
F2B C12B C11B 111.5(6) . . ?
F2B C12B F1B 108.1(6) . . ?
F1B C12B C11B 104.5(6) . . ?
V1 C7A H7A 117.6 . . ?
V1 C7A Si1A 124.8(15) . . ?
Si1A C7A H7A 117.6 . . ?
C7A Si1A C8A 111.1(16) . . ?
C7A Si1A C9A 100.9(15) . . ?
C7A Si1A C10A 114.5(14) . . ?
C8A Si1A C9A 109.3(17) . . ?
C8A Si1A C10A 114.7(16) . . ?
C9A Si1A C10A 105.0(16) . . ?
Si1A C8A H8AA 109.5 . . ?
Si1A C8A H8AB 109.5 . . ?
Si1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si1A C9A H9AA 109.5 . . ?
Si1A C9A H9AB 109.5 . . ?
Si1A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si1A C10A H10D 109.5 . . ?
Si1A C10A H10E 109.5 . . ?
Si1A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
F1A C12A C11A 96.6(16) . . ?
F3A C12A F1A 125(2) . . ?
F3A C12A C11A 105.3(16) . . ?
F2A C12A F1A 119(2) . . ?
F2A C12A F3A 99.2(18) . . ?
F2A C12A C11A 110.6(19) . . ?
F9A C14A F8A 109(2) . . ?
F9A C14A F7A 102(2) . . ?
F9A C14A C11A 126(2) . . ?
F7A C14A F8A 123(3) . . ?
F7A C14A C11A 109.4(18) . . ?
C11A C14A F8A 88.8(14) . . ?
F5A C13A F4A 117(2) . . ?
F5A C13A C11A 102.9(19) . . ?
F4A C13A C11A 97.9(16) . . ?
F6A C13A F5A 105(2) . . ?
F6A C13A F4A 128(2) . . ?
F6A C13A C11A 102.8(18) . . ?
C11A O1A V1 162(2) . . ?
C14A C11A C12A 101.0(13) . . ?
C14A C11A C13A 118.5(14) . . ?
C13A C11A C12A 107.5(12) . . ?
O1A C11A C12A 102.8(17) . . ?
O1A C11A C14A 115.4(16) . . ?
O1A C11A C13A 109.7(16) . . ?

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
V1 N1 C1 C6 164.8(8) . . . . ?
V1 N1 C1 C2 -16.7(12) . . . . ?
V1 O1B C11B C13B -81.1(7) . . . . ?
V1 O1B C11B C14B 168.4(5) . . . . ?
V1 O1B C11B C12B 46.2(8) . . . . ?
V1 C7A Si1A C8A 103(3) . . . . ?
V1 C7A Si1A C9A -141(3) . . . . ?
V1 C7A Si1A C10A -29(4) . . . . ?
V1 O1A C11A C12A 72(9) . . . . ?
V1 O1A C11A C14A -179(8) . . . . ?
V1 O1A C11A C13A -43(9) . . . . ?
F2 C6 C5 C4 177.7(4) . . . . ?
F1 C2 C3 C4 179.4(4) . . . . ?
N2 C18 C19 C24 0.3(5) . . . . ?
N2 C18 C19 C20 -179.2(3) . . . . ?
N2 C17 C16 N3 -0.3(5) . . . . ?
N3 C26 C31 C30 175.9(3) . . . . ?
N3 C26 C31 C33 -5.4(5) . . . . ?
N3 C26 C27 C28 -175.8(3) . . . . ?
N3 C26 C27 C32 5.6(5) . . . . ?
N1 V1 O1B C11B -75.9(6) . . . . ?
N1 V1 C7B Si1B 3.7(5) . . . . ?
N1 V1 C7A Si1A -64(3) . . . . ?
N1 C1 C6 F2 -0.4(6) . . . . ?
N1 C1 C6 C5 178.1(4) . . . . ?
N1 C1 C2 F1 1.7(5) . . . . ?
N1 C1 C2 C3 -176.4(4) . . . . ?
C15 V1 N1 C1 116.2(10) . . . . ?
C15 V1 O1B C11B 165.3(5) . . . . ?
C15 V1 C7B Si1B 111.3(4) . . . . ?
C15 V1 C7A Si1A -175(3) . . . . ?
C15 N2 C18 C23 83.6(4) . . . . ?
C15 N2 C18 C19 -98.3(4) . . . . ?
C15 N2 C17 C16 0.1(5) . . . . ?
C15 N3 C26 C31 107.6(4) . . . . ?
C15 N3 C26 C27 -75.6(5) . . . . ?
C15 N3 C16 C17 0.4(5) . . . . ?
C1 C6 C5 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 -2.4(6) . . . . ?
C6 C1 C2 F1 -179.7(3) . . . . ?
C6 C1 C2 C3 2.2(5) . . . . ?
C6 C5 C4 C3 0.6(6) . . . . ?
C26 N3 C15 V1 -8.3(5) . . . . ?
C26 N3 C15 N2 173.3(3) . . . . ?
C26 N3 C16 C17 -173.6(3) . . . . ?
C26 C31 C30 C29 0.0(6) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C2 C1 C6 F2 -179.0(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C23 C18 C19 C24 178.3(4) . . . . ?
C23 C18 C19 C20 -1.2(6) . . . . ?
C23 C22 C21 C20 -0.5(7) . . . . ?
C18 N2 C15 V1 8.1(5) . . . . ?
C18 N2 C15 N3 -173.5(3) . . . . ?
C18 N2 C17 C16 173.9(4) . . . . ?
C18 C23 C22 C21 0.6(6) . . . . ?
C18 C19 C20 C21 1.3(6) . . . . ?
C17 N2 C15 V1 -178.3(3) . . . . ?
C17 N2 C15 N3 0.1(4) . . . . ?
C17 N2 C18 C23 -89.4(4) . . . . ?
C17 N2 C18 C19 88.8(5) . . . . ?
C31 C26 C27 C28 0.9(5) . . . . ?
C31 C26 C27 C32 -177.7(3) . . . . ?
C31 C30 C29 C28 0.8(7) . . . . ?
C5 C4 C3 C2 0.9(6) . . . . ?
C27 C26 C31 C30 -0.8(6) . . . . ?
C27 C26 C31 C33 178.0(4) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C16 N3 C15 V1 178.1(3) . . . . ?
C16 N3 C15 N2 -0.3(4) . . . . ?
C16 N3 C26 C31 -79.4(5) . . . . ?
C16 N3 C26 C27 97.4(4) . . . . ?
C24 C19 C20 C21 -178.2(4) . . . . ?
C30 C29 C28 C27 -0.7(6) . . . . ?
C25 C23 C18 N2 -1.2(5) . . . . ?
C25 C23 C18 C19 -179.2(4) . . . . ?
C25 C23 C22 C21 -179.9(4) . . . . ?
C33 C31 C30 C29 -178.8(4) . . . . ?
C32 C27 C28 C29 178.5(4) . . . . ?
C22 C23 C18 N2 178.3(3) . . . . ?
C22 C23 C18 C19 0.3(6) . . . . ?
O1B V1 N1 C1 -6.9(11) . . . . ?
O1B V1 C7B Si1B -130.4(4) . . . . ?
O1B C11B C13B F5B -29.3(10) . . . . ?
O1B C11B C13B F6B -159.9(5) . . . . ?
O1B C11B C13B F4B 84.7(4) . . . . ?
O1B C11B C14B F9B -45.5(7) . . . . ?
O1B C11B C14B F8B 79.7(5) . . . . ?
O1B C11B C14B F7B -157.8(5) . . . . ?
O1B C11B C12B F3B -161.6(6) . . . . ?
O1B C11B C12B F2B -41.1(8) . . . . ?
O1B C11B C12B F1B 75.4(6) . . . . ?
C7B V1 N1 C1 -136.9(10) . . . . ?
C7B V1 O1B C11B 52.8(6) . . . . ?
C8B Si1B C7B V1 171.3(4) . . . . ?
C9B Si1B C7B V1 51.5(5) . . . . ?
C10B Si1B C7B V1 -68.4(5) . . . . ?
C13B C11B C14B F9B -161.2(6) . . . . ?
C13B C11B C14B F8B -36.0(6) . . . . ?
C13B C11B C14B F7B 86.5(7) . . . . ?
C13B C11B C12B F3B -36.1(9) . . . . ?
C13B C11B C12B F2B 84.4(7) . . . . ?
C13B C11B C12B F1B -159.0(5) . . . . ?
C14B C11B C13B F5B 84.3(9) . . . . ?
C14B C11B C13B F6B -46.4(7) . . . . ?
C14B C11B C13B F4B -161.7(5) . . . . ?
C14B C11B C12B F3B 78.4(8) . . . . ?
C14B C11B C12B F2B -161.1(6) . . . . ?
C14B C11B C12B F1B -44.5(6) . . . . ?
C12B C11B C13B F5B -156.2(8) . . . . ?
C12B C11B C13B F6B 73.1(8) . . . . ?
C12B C11B C13B F4B -42.2(6) . . . . ?
C12B C11B C14B F9B 77.8(7) . . . . ?
C12B C11B C14B F8B -157.1(5) . . . . ?
C12B C11B C14B F7B -34.6(8) . . . . ?
C7A V1 N1 C1 7.5(17) . . . . ?
F1A C12A C11A C14A -32(2) . . . . ?
F1A C12A C11A C13A -156.8(18) . . . . ?
F1A C12A C11A O1A 88(2) . . . . ?
F3A C12A C11A C14A 97(2) . . . . ?
F3A C12A C11A C13A -27(2) . . . . ?
F3A C12A C11A O1A -143(2) . . . . ?
F2A C12A C11A C14A -156(2) . . . . ?
F2A C12A C11A C13A 79(2) . . . . ?
F2A C12A C11A O1A -37(2) . . . . ?
F5A C13A C11A C12A -159.1(19) . . . . ?
F5A C13A C11A C14A 87(2) . . . . ?
F5A C13A C11A O1A -48(3) . . . . ?
F4A C13A C11A C12A -39(2) . . . . ?
F4A C13A C11A C14A -152.8(18) . . . . ?
F4A C13A C11A O1A 72(2) . . . . ?
F6A C13A C11A C12A 92(2) . . . . ?
F6A C13A C11A C14A -21(2) . . . . ?
F6A C13A C11A O1A -157(2) . . . . ?
O1A V1 N1 C1 -138.6(15) . . . . ?
O1A V1 C7A Si1A 74(3) . . . . ?
F8A C14A C11A C12A -159.2(16) . . . . ?
F8A C14A C11A C13A -42(2) . . . . ?
F8A C14A C11A O1A 91(2) . . . . ?
F9A C14A C11A C12A 88(3) . . . . ?
F9A C14A C11A C13A -155(3) . . . . ?
F9A C14A C11A O1A -22(4) . . . . ?
F7A C14A C11A C12A -34(3) . . . . ?
F7A C14A C11A C13A 82(3) . . . . ?
F7A C14A C11A O1A -145(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.720

