# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

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

data_wxl-s-y_a
_database_code_depnum_ccdc_archive 'CCDC 2366993'
loop_
_audit_author_name
_audit_author_address
NNSox-Y
;Shanghai Unveristy
China
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 F3 N2 O S Si2 Y'
_chemical_formula_sum            'C28 H40 F3 N2 O S Si2 Y'
_chemical_formula_weight         654.77
_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'
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'
S S 0.1246 0.1234 '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'
Y Y -2.7962 3.5667 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.929(2)
_cell_length_b                   13.377(2)
_cell_length_c                   31.338(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.093(6)
_cell_angle_gamma                90
_cell_volume                     6611.4(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.6511
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1520 before and 0.1286 after correction.
The Ratio of minimum to maximum transmission is 0.8126.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            79278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6216
_reflns_number_total             7564
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+16.2036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Si4, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C12, Si4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00T(H00P,H00T), C00V(H00V,H00W)
4.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00L(H00L), C00N(H00N), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00W(H00X), C00Y(H00Z)
4.c Idealised Me refined as rotating group:
 C00I(H00C,H00D,H00E), C00M(H00F,H00I,H00J), C00O(H00K,H00M,H00O), C00X(H00Y,H,
 HA), C00Z(H00,HB,HC), C010(H01A,H01B,H01C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C)
;
_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
Y001 Y 0.67413(2) 0.47400(2) 0.64212(2) 0.02274(12) Uani 1 1 d . . . . .
S002 S 0.69461(6) 0.35280(7) 0.56633(3) 0.0341(2) Uani 1 1 d . . . . .
Si03 Si 0.48807(6) 0.31781(7) 0.66339(3) 0.0279(2) Uani 1 1 d . . . . .
Si4 Si 0.60460(8) 0.66919(10) 0.55547(4) 0.0453(3) Uani 1 1 d . U . . .
F005 F 0.95275(16) 0.3150(2) 0.63473(8) 0.0483(6) Uani 1 1 d . . . . .
F006 F 1.02436(14) 0.4301(2) 0.67013(10) 0.0557(7) Uani 1 1 d . . . . .
O007 O 0.82067(17) 0.5582(2) 0.76806(8) 0.0409(6) Uani 1 1 d . . . . .
F008 F 0.97660(18) 0.3103(2) 0.70396(8) 0.0584(8) Uani 1 1 d . . . . .
N1 N 0.81761(17) 0.4462(2) 0.63847(9) 0.0242(6) Uani 1 1 d . . . . .
N00A N 0.73620(18) 0.5586(2) 0.70411(9) 0.0252(6) Uani 1 1 d . . . . .
C00B C 0.8420(2) 0.4564(2) 0.59697(11) 0.0251(7) Uani 1 1 d . . . . .
C00C C 0.6018(2) 0.3461(3) 0.67530(11) 0.0301(7) Uani 1 1 d . . . . .
H00A H 0.631567 0.282992 0.670494 0.036 Uiso 1 1 calc R U . . .
H00B H 0.613013 0.359279 0.706669 0.036 Uiso 1 1 calc R U . . .
C00D C 0.7907(2) 0.4160(3) 0.56097(11) 0.0315(7) Uani 1 1 d . . . . .
C00E C 0.8751(2) 0.4294(2) 0.67365(11) 0.0250(6) Uani 1 1 d . . . . .
C00F C 0.7257(2) 0.2282(3) 0.58270(12) 0.0343(8) Uani 1 1 d . . . . .
C00G C 0.9118(2) 0.5148(3) 0.58968(12) 0.0324(8) Uani 1 1 d . . . . .
H00G H 0.946514 0.544163 0.613529 0.039 Uiso 1 1 calc R U . . .
C00H C 0.8666(2) 0.4569(3) 0.71504(11) 0.0290(7) Uani 1 1 d . . . . .
H00H H 0.905534 0.428809 0.737620 0.035 Uiso 1 1 calc R U . . .
C00I C 0.6054(2) 0.6225(3) 0.72813(14) 0.0395(9) Uani 1 1 d . . . . .
H00C H 0.577782 0.636166 0.698750 0.059 Uiso 1 1 calc R U . . .
H00D H 0.583442 0.668509 0.748238 0.059 Uiso 1 1 calc R U . . .
H00E H 0.593552 0.553465 0.735914 0.059 Uiso 1 1 calc R U . . .
C00J C 0.9565(2) 0.3710(3) 0.66989(11) 0.0313(7) Uani 1 1 d . . . . .
C00K C 0.6999(2) 0.6368(3) 0.73041(12) 0.0319(8) Uani 1 1 d . . . . .
C00L C 0.8107(3) 0.4320(3) 0.51941(12) 0.0405(9) Uani 1 1 d . . . . .
H00L H 0.776125 0.403624 0.495292 0.049 Uiso 1 1 calc R U . . .
C00M C 0.4507(3) 0.3159(3) 0.60380(13) 0.0404(9) Uani 1 1 d . . . . .
H00F H 0.465644 0.379090 0.591004 0.061 Uiso 1 1 calc R U . . .
H00I H 0.388981 0.307083 0.598730 0.061 Uiso 1 1 calc R U . . .
H00J H 0.477843 0.260366 0.590588 0.061 Uiso 1 1 calc R U . . .
C00N C 0.8067(3) 0.1919(3) 0.58147(14) 0.0419(9) Uani 1 1 d . . . . .
H00N H 0.849681 0.234475 0.573517 0.050 Uiso 1 1 calc R U . . .
C00O C 0.4258(3) 0.4162(3) 0.68795(15) 0.0455(10) Uani 1 1 d . . . . .
H00K H 0.444093 0.418777 0.719131 0.068 Uiso 1 1 calc R U . . .
H00M H 0.365295 0.399907 0.682341 0.068 Uiso 1 1 calc R U . . .
H00O H 0.435578 0.481363 0.675213 0.068 Uiso 1 1 calc R U . . .
C00P C 0.8048(2) 0.5236(3) 0.72696(11) 0.0291(7) Uani 1 1 d . . . . .
C00Q C 0.6634(3) 0.1666(3) 0.59403(15) 0.0436(10) Uani 1 1 d . . . . .
H00Q H 0.607728 0.191522 0.594528 0.052 Uiso 1 1 calc R U . . .
C00R C 0.8809(3) 0.4892(3) 0.51319(14) 0.0450(10) Uani 1 1 d . . . . .
H00R H 0.894287 0.499738 0.484932 0.054 Uiso 1 1 calc R U . . .
C00S C 0.9312(3) 0.5306(3) 0.54832(13) 0.0381(9) Uani 1 1 d . . . . .
H00S H 0.979100 0.569858 0.544196 0.046 Uiso 1 1 calc R U . . .
C00T C 0.5825(2) 0.5853(3) 0.59858(13) 0.0369(8) Uani 1 1 d . . . . .
H00P H 0.534979 0.542971 0.585261 0.044 Uiso 1 1 calc R U . . .
H00T H 0.558578 0.629005 0.619327 0.044 Uiso 1 1 calc R U . . .
C00U C 0.6825(3) 0.0667(4) 0.60483(16) 0.0510(11) Uani 1 1 d . . . . .
H00U H 0.640024 0.023959 0.613148 0.061 Uiso 1 1 calc R U . . .
C00V C 0.7466(3) 0.6158(4) 0.77573(13) 0.0458(10) Uani 1 1 d . . . . .
H00V H 0.763601 0.678891 0.791069 0.055 Uiso 1 1 calc R U . . .
H00W H 0.710462 0.576847 0.792920 0.055 Uiso 1 1 calc R U . . .
C00W C 0.8243(3) 0.0931(3) 0.59197(17) 0.0508(11) Uani 1 1 d . . . . .
H00X H 0.879821 0.067959 0.591271 0.061 Uiso 1 1 calc R U . . .
C00X C 0.7213(3) 0.7398(3) 0.71399(17) 0.0545(12) Uani 1 1 d . . . . .
H00Y H 0.783042 0.747802 0.717129 0.082 Uiso 1 1 calc R U . . .
H H 0.697158 0.791544 0.730761 0.082 Uiso 1 1 calc R U . . .
HA H 0.697524 0.746223 0.683527 0.082 Uiso 1 1 calc R U . . .
C00Y C 0.7630(3) 0.0308(3) 0.60335(17) 0.0538(12) Uani 1 1 d . . . . .
H00Z H 0.775973 -0.037147 0.610217 0.065 Uiso 1 1 calc R U . . .
C00Z C 0.4575(3) 0.1943(3) 0.68589(15) 0.0494(11) Uani 1 1 d . . . . .
H00 H 0.495654 0.141895 0.678235 0.074 Uiso 1 1 calc R U . . .
HB H 0.399003 0.177883 0.673782 0.074 Uiso 1 1 calc R U . . .
HC H 0.461879 0.199067 0.717330 0.074 Uiso 1 1 calc R U . . .
C010 C 0.5151(4) 0.7493(5) 0.53126(19) 0.0778(19) Uani 1 1 d . . . . .
H01A H 0.468023 0.706928 0.518416 0.117 Uiso 1 1 calc R U . . .
H01B H 0.533794 0.791720 0.508904 0.117 Uiso 1 1 calc R U . . .
H01C H 0.496302 0.791417 0.553674 0.117 Uiso 1 1 calc R U . . .
C11 C 0.6865(6) 0.7620(7) 0.5786(3) 0.122(2) Uani 1 1 d . U . . .
H11A H 0.665297 0.799586 0.601754 0.183 Uiso 1 1 calc R U . . .
H11B H 0.698432 0.808218 0.555999 0.183 Uiso 1 1 calc R U . . .
H11C H 0.738629 0.726723 0.590314 0.183 Uiso 1 1 calc R U . . .
C12 C 0.6443(5) 0.6066(6) 0.5113(2) 0.0991(17) Uani 1 1 d . U . . .
H12A H 0.699042 0.575475 0.521763 0.149 Uiso 1 1 calc R U . . .
H12B H 0.651581 0.655393 0.488812 0.149 Uiso 1 1 calc R U . . .
H12C H 0.603869 0.555122 0.499512 0.149 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y001 S002 2.9316(10) . ?
Y001 N1 2.334(3) . ?
Y001 N00A 2.344(3) . ?
Y001 C00C 2.383(3) . ?
Y001 C00T 2.376(4) . ?
S002 C00D 1.778(4) . ?
S002 C00F 1.793(4) . ?
Si03 C00C 1.836(4) . ?
Si03 C00M 1.879(4) . ?
Si03 C00O 1.877(4) . ?
Si03 C00Z 1.887(4) . ?
Si4 C00T 1.828(4) . ?
Si4 C010 1.858(5) . ?
Si4 C11 1.872(8) . ?
Si4 C12 1.805(7) . ?
F005 C00J 1.327(4) . ?
F006 C00J 1.339(5) . ?
O007 C00P 1.359(4) . ?
O007 C00V 1.457(5) . ?
F008 C00J 1.344(4) . ?
N1 C00B 1.416(4) . ?
N1 C00E 1.349(4) . ?
N00A C00K 1.497(4) . ?
N00A C00P 1.306(5) . ?
C00B C00D 1.404(5) . ?
C00B C00G 1.404(5) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00D C00L 1.400(5) . ?
C00E C00H 1.373(5) . ?
C00E C00J 1.532(5) . ?
C00F C00N 1.384(5) . ?
C00F C00Q 1.375(6) . ?
C00G H00G 0.9500 . ?
C00G C00S 1.390(5) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.418(5) . ?
C00I H00C 0.9800 . ?
C00I H00D 0.9800 . ?
C00I H00E 0.9800 . ?
C00I C00K 1.510(5) . ?
C00K C00V 1.533(6) . ?
C00K C00X 1.526(5) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.391(7) . ?
C00M H00F 0.9800 . ?
C00M H00I 0.9800 . ?
C00M H00J 0.9800 . ?
C00N H00N 0.9500 . ?
C00N C00W 1.382(6) . ?
C00O H00K 0.9800 . ?
C00O H00M 0.9800 . ?
C00O H00O 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.401(6) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.383(6) . ?
C00S H00S 0.9500 . ?
C00T H00P 0.9900 . ?
C00T H00T 0.9900 . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.376(7) . ?
C00V H00V 0.9900 . ?
C00V H00W 0.9900 . ?
C00W H00X 0.9500 . ?
C00W C00Y 1.369(7) . ?
C00X H00Y 0.9800 . ?
C00X H 0.9800 . ?
C00X HA 0.9800 . ?
C00Y H00Z 0.9500 . ?
C00Z H00 0.9800 . ?
C00Z HB 0.9800 . ?
C00Z HC 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 Y001 S002 69.55(7) . . ?
N1 Y001 N00A 79.40(10) . . ?
N1 Y001 C00C 116.36(11) . . ?
N1 Y001 C00T 126.72(12) . . ?
N00A Y001 S002 148.94(7) . . ?
N00A Y001 C00C 99.14(11) . . ?
N00A Y001 C00T 109.06(13) . . ?
C00C Y001 S002 94.14(9) . . ?
C00T Y001 S002 90.61(11) . . ?
C00T Y001 C00C 113.90(13) . . ?
C00D S002 Y001 90.52(12) . . ?
C00D S002 C00F 105.23(17) . . ?
C00F S002 Y001 109.89(12) . . ?
C00C Si03 C00M 111.75(18) . . ?
C00C Si03 C00O 109.58(19) . . ?
C00C Si03 C00Z 113.80(19) . . ?
C00M Si03 C00Z 107.3(2) . . ?
C00O Si03 C00M 107.8(2) . . ?
C00O Si03 C00Z 106.4(2) . . ?
C00T Si4 C010 116.1(2) . . ?
C00T Si4 C11 108.4(3) . . ?
C010 Si4 C11 103.2(4) . . ?
C12 Si4 C00T 114.0(3) . . ?
C12 Si4 C010 106.6(3) . . ?
C12 Si4 C11 107.7(4) . . ?
C00P O007 C00V 106.8(3) . . ?
C00B N1 Y001 115.3(2) . . ?
C00E N1 Y001 122.9(2) . . ?
C00E N1 C00B 121.6(3) . . ?
C00K N00A Y001 130.0(2) . . ?
C00P N00A Y001 120.3(2) . . ?
C00P N00A C00K 107.9(3) . . ?
C00D C00B N1 119.8(3) . . ?
C00G C00B N1 122.0(3) . . ?
C00G C00B C00D 117.9(3) . . ?
Y001 C00C H00A 105.9 . . ?
Y001 C00C H00B 105.9 . . ?
Si03 C00C Y001 125.67(18) . . ?
Si03 C00C H00A 105.9 . . ?
Si03 C00C H00B 105.9 . . ?
H00A C00C H00B 106.2 . . ?
C00B C00D S002 121.2(3) . . ?
C00L C00D S002 118.2(3) . . ?
C00L C00D C00B 120.4(4) . . ?
N1 C00E C00H 125.6(3) . . ?
N1 C00E C00J 120.4(3) . . ?
C00H C00E C00J 114.0(3) . . ?
C00N C00F S002 122.6(3) . . ?
C00Q C00F S002 116.8(3) . . ?
C00Q C00F C00N 120.4(4) . . ?
C00B C00G H00G 119.3 . . ?
C00S C00G C00B 121.4(4) . . ?
C00S C00G H00G 119.3 . . ?
C00E C00H H00H 117.2 . . ?
C00E C00H C00P 125.6(3) . . ?
C00P C00H H00H 117.2 . . ?
H00C C00I H00D 109.5 . . ?
H00C C00I H00E 109.5 . . ?
H00D C00I H00E 109.5 . . ?
C00K C00I H00C 109.5 . . ?
C00K C00I H00D 109.5 . . ?
C00K C00I H00E 109.5 . . ?
F005 C00J F006 106.3(3) . . ?
F005 C00J F008 107.2(3) . . ?
F005 C00J C00E 114.4(3) . . ?
F006 C00J F008 104.5(3) . . ?
F006 C00J C00E 113.0(3) . . ?
F008 C00J C00E 110.9(3) . . ?
N00A C00K C00I 110.2(3) . . ?
N00A C00K C00V 102.0(3) . . ?
N00A C00K C00X 108.8(3) . . ?
C00I C00K C00V 111.8(3) . . ?
C00I C00K C00X 111.6(4) . . ?
C00X C00K C00V 112.1(4) . . ?
C00D C00L H00L 119.8 . . ?
C00R C00L C00D 120.5(4) . . ?
C00R C00L H00L 119.8 . . ?
Si03 C00M H00F 109.5 . . ?
Si03 C00M H00I 109.5 . . ?
Si03 C00M H00J 109.5 . . ?
H00F C00M H00I 109.5 . . ?
H00F C00M H00J 109.5 . . ?
H00I C00M H00J 109.5 . . ?
C00F C00N H00N 120.4 . . ?
C00W C00N C00F 119.1(4) . . ?
C00W C00N H00N 120.4 . . ?
Si03 C00O H00K 109.5 . . ?
Si03 C00O H00M 109.5 . . ?
Si03 C00O H00O 109.5 . . ?
H00K C00O H00M 109.5 . . ?
H00K C00O H00O 109.5 . . ?
H00M C00O H00O 109.5 . . ?
O007 C00P C00H 114.9(3) . . ?
N00A C00P O007 115.3(3) . . ?
N00A C00P C00H 129.8(3) . . ?
C00F C00Q H00Q 120.2 . . ?
C00F C00Q C00U 119.7(4) . . ?
C00U C00Q H00Q 120.2 . . ?
C00L C00R H00R 120.1 . . ?
C00S C00R C00L 119.7(4) . . ?
C00S C00R H00R 120.1 . . ?
C00G C00S H00S 120.0 . . ?
C00R C00S C00G 120.1(4) . . ?
C00R C00S H00S 120.0 . . ?
Y001 C00T H00P 104.8 . . ?
Y001 C00T H00T 104.8 . . ?
Si4 C00T Y001 130.00(19) . . ?
Si4 C00T H00P 104.8 . . ?
Si4 C00T H00T 104.8 . . ?
H00P C00T H00T 105.8 . . ?
C00Q C00U H00U 120.1 . . ?
C00Y C00U C00Q 119.8(5) . . ?
C00Y C00U H00U 120.1 . . ?
O007 C00V C00K 104.0(3) . . ?
O007 C00V H00V 111.0 . . ?
O007 C00V H00W 111.0 . . ?
C00K C00V H00V 111.0 . . ?
C00K C00V H00W 111.0 . . ?
H00V C00V H00W 109.0 . . ?
C00N C00W H00X 119.4 . . ?
C00Y C00W C00N 121.1(4) . . ?
C00Y C00W H00X 119.4 . . ?
C00K C00X H00Y 109.5 . . ?
C00K C00X H 109.5 . . ?
C00K C00X HA 109.5 . . ?
H00Y C00X H 109.5 . . ?
H00Y C00X HA 109.5 . . ?
H C00X HA 109.5 . . ?
C00U C00Y H00Z 120.1 . . ?
C00W C00Y C00U 119.9(4) . . ?
C00W C00Y H00Z 120.1 . . ?
Si03 C00Z H00 109.5 . . ?
Si03 C00Z HB 109.5 . . ?
Si03 C00Z HC 109.5 . . ?
H00 C00Z HB 109.5 . . ?
H00 C00Z HC 109.5 . . ?
HB C00Z HC 109.5 . . ?
Si4 C010 H01A 109.5 . . ?
Si4 C010 H01B 109.5 . . ?
Si4 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y001 S002 C00D C00B 28.8(3) . . . . ?
Y001 S002 C00D C00L -146.0(3) . . . . ?
Y001 S002 C00F C00N -107.9(3) . . . . ?
Y001 S002 C00F C00Q 76.4(3) . . . . ?
Y001 N1 C00B C00D -42.9(4) . . . . ?
Y001 N1 C00B C00G 130.3(3) . . . . ?
Y001 N1 C00E C00H -22.3(5) . . . . ?
Y001 N1 C00E C00J 154.8(2) . . . . ?
Y001 N00A C00K C00I 29.7(4) . . . . ?
Y001 N00A C00K C00V 148.5(3) . . . . ?
Y001 N00A C00K C00X -92.9(4) . . . . ?
Y001 N00A C00P O007 -160.4(2) . . . . ?
Y001 N00A C00P C00H 21.5(5) . . . . ?
S002 C00D C00L C00R 173.9(3) . . . . ?
S002 C00F C00N C00W -175.9(3) . . . . ?
S002 C00F C00Q C00U 176.5(3) . . . . ?
N1 C00B C00D S002 0.5(5) . . . . ?
N1 C00B C00D C00L 175.2(3) . . . . ?
N1 C00B C00G C00S -174.9(3) . . . . ?
N1 C00E C00H C00P -12.9(6) . . . . ?
N1 C00E C00J F005 -19.8(5) . . . . ?
N1 C00E C00J F006 101.9(4) . . . . ?
N1 C00E C00J F008 -141.2(3) . . . . ?
N00A C00K C00V O007 19.5(4) . . . . ?
C00B N1 C00E C00H 152.3(3) . . . . ?
C00B N1 C00E C00J -30.6(5) . . . . ?
C00B C00D C00L C00R -0.9(6) . . . . ?
C00B C00G C00S C00R 0.6(6) . . . . ?
C00D S002 C00F C00N -11.7(4) . . . . ?
C00D S002 C00F C00Q 172.6(3) . . . . ?
C00D C00B C00G C00S -1.6(5) . . . . ?
C00D C00L C00R C00S -0.1(6) . . . . ?
C00E N1 C00B C00D 142.1(3) . . . . ?
C00E N1 C00B C00G -44.7(5) . . . . ?
C00E C00H C00P O007 -164.9(3) . . . . ?
C00E C00H C00P N00A 13.2(6) . . . . ?
C00F S002 C00D C00B -82.0(3) . . . . ?
C00F S002 C00D C00L 103.2(3) . . . . ?
C00F C00N C00W C00Y 0.2(7) . . . . ?
C00F C00Q C00U C00Y -1.0(7) . . . . ?
C00G C00B C00D S002 -173.0(3) . . . . ?
C00G C00B C00D C00L 1.7(5) . . . . ?
C00H C00E C00J F005 157.5(3) . . . . ?
C00H C00E C00J F006 -80.7(4) . . . . ?
C00H C00E C00J F008 36.2(4) . . . . ?
C00I C00K C00V O007 137.2(3) . . . . ?
C00J C00E C00H C00P 169.9(3) . . . . ?
C00K N00A C00P O007 5.7(4) . . . . ?
C00K N00A C00P C00H -172.4(3) . . . . ?
C00L C00R C00S C00G 0.2(6) . . . . ?
C00M Si03 C00C Y001 44.9(3) . . . . ?
C00N C00F C00Q C00U 0.7(6) . . . . ?
C00N C00W C00Y C00U -0.6(8) . . . . ?
C00O Si03 C00C Y001 -74.5(3) . . . . ?
C00P O007 C00V C00K -17.2(4) . . . . ?
C00P N00A C00K C00I -134.5(3) . . . . ?
C00P N00A C00K C00V -15.7(4) . . . . ?
C00P N00A C00K C00X 102.8(4) . . . . ?
C00Q C00F C00N C00W -0.3(6) . . . . ?
C00Q C00U C00Y C00W 1.0(8) . . . . ?
C00V O007 C00P N00A 7.8(4) . . . . ?
C00V O007 C00P C00H -173.8(3) . . . . ?
C00X C00K C00V O007 -96.8(4) . . . . ?
C00Z Si03 C00C Y001 166.6(2) . . . . ?
C010 Si4 C00T Y001 -176.9(3) . . . . ?
C11 Si4 C00T Y001 -61.3(5) . . . . ?
C12 Si4 C00T Y001 58.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
