# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_231127_ykl1_0m
_database_code_depnum_ccdc_archive 'CCDC 2348897'
loop_
_audit_author_name
_audit_author_address
'Kelu Yan'
;Qufu Normal University
China
;
_audit_update_record             
;
2024-04-17 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N2 O3 Si'
_chemical_formula_sum            'C36 H32 N2 O3 Si'
_chemical_formula_weight         568.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4969(10)
_cell_length_b                   10.0179(11)
_cell_length_c                   19.138(2)
_cell_angle_alpha                78.497(3)
_cell_angle_beta                 81.332(3)
_cell_angle_gamma                77.856(3)
_cell_volume                     1733.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8585.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19028
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           30.0
_diffrn_source_power             1.5
_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                2832
_reflns_number_total             6328
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.037
_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)+(0.1121P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2328
_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. Restrained distances
 C1-C2
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O00U, C1, C2, C012, O00Y
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, O00U, C2, C012, O00Y, C00Q, N003
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C013(H013),
 C014(H014)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
Si01 Si 0.36971(12) 0.37454(11) 0.31662(6) 0.0491(4) Uani 1 1 d . . . . .
O002 O -0.0771(3) 0.7395(3) 0.14250(16) 0.0803(10) Uani 1 1 d . . . . .
N003 N -0.0160(3) 0.5393(3) 0.21928(17) 0.0516(8) Uani 1 1 d . U . . .
N004 N 0.0528(4) 0.7284(4) 0.3030(2) 0.0646(10) Uani 1 1 d . . . . .
C005 C 0.0778(4) 0.4506(4) 0.2689(2) 0.0465(10) Uani 1 1 d . . . . .
C006 C 0.2205(4) 0.4468(4) 0.2585(2) 0.0509(11) Uani 1 1 d . . . . .
H006 H 0.2524 0.4889 0.2126 0.061 Uiso 1 1 calc R U . . .
C007 C 0.5059(4) 0.2494(4) 0.2705(2) 0.0489(10) Uani 1 1 d . . . . .
C008 C -0.0001(4) 0.3687(4) 0.3298(2) 0.0451(10) Uani 1 1 d . . . . .
C009 C 0.4534(4) 0.5249(4) 0.3229(2) 0.0478(10) Uani 1 1 d . . . . .
C00A C 0.3086(4) 0.2909(4) 0.4089(2) 0.0482(10) Uani 1 1 d . . . . .
C00B C 0.0670(4) 0.7518(4) 0.2312(3) 0.0558(11) Uani 1 1 d . . . . .
C00C C 0.2042(4) 0.3635(4) 0.4546(2) 0.0560(11) Uani 1 1 d . . . . .
H00C H 0.1655 0.4559 0.4384 0.067 Uiso 1 1 calc R U . . .
C00D C -0.0130(4) 0.6765(4) 0.1937(2) 0.0532(11) Uani 1 1 d . . . . .
C00E C 0.0479(4) 0.2263(4) 0.3484(2) 0.0572(12) Uani 1 1 d . . . . .
H00E H 0.1265 0.1818 0.3210 0.069 Uiso 1 1 calc R U . . .
C00F C -0.1892(5) 0.3571(5) 0.4276(2) 0.0653(13) Uani 1 1 d . . . . .
H00F H -0.2686 0.4013 0.4546 0.078 Uiso 1 1 calc R U . . .
C00G C 0.5156(5) 0.6002(4) 0.2611(2) 0.0630(12) Uani 1 1 d . . . . .
H00G H 0.5158 0.5737 0.2172 0.076 Uiso 1 1 calc R U . . .
C00H C 0.3613(4) 0.1503(4) 0.4358(2) 0.0579(12) Uani 1 1 d . . . . .
H00H H 0.4288 0.0975 0.4069 0.070 Uiso 1 1 calc R U . . .
C00I C 0.1572(5) 0.3023(5) 0.5228(2) 0.0606(12) Uani 1 1 d . . . . .
H00I H 0.0893 0.3538 0.5522 0.073 Uiso 1 1 calc R U . . .
C00J C 0.3145(5) 0.0903(5) 0.5041(3) 0.0678(14) Uani 1 1 d . . . . .
H00J H 0.3531 -0.0017 0.5212 0.081 Uiso 1 1 calc R U . . .
C00K C -0.1215(4) 0.4318(4) 0.3681(2) 0.0530(11) Uani 1 1 d . . . . .
H00K H -0.1582 0.5255 0.3539 0.064 Uiso 1 1 calc R U . . .
C00L C 0.4584(4) 0.5688(4) 0.3873(2) 0.0595(12) Uani 1 1 d . . . . .
H00L H 0.4187 0.5213 0.4300 0.071 Uiso 1 1 calc R U . . .
C00M C 0.5782(5) 0.7535(5) 0.3270(3) 0.0715(14) Uani 1 1 d . . . . .
H00M H 0.6181 0.8299 0.3286 0.086 Uiso 1 1 calc R U . . .
C00N C 0.5205(5) 0.6808(5) 0.3893(3) 0.0689(13) Uani 1 1 d . . . . .
H00N H 0.5231 0.7069 0.4330 0.083 Uiso 1 1 calc R U . . .
C00O C 0.6467(4) 0.2048(4) 0.2907(2) 0.0621(12) Uani 1 1 d . . . . .
H00O H 0.6723 0.2409 0.3271 0.075 Uiso 1 1 calc R U . . .
C00P C -0.0207(5) 0.1507(5) 0.4072(3) 0.0685(13) Uani 1 1 d . . . . .
H00P H 0.0130 0.0560 0.4198 0.082 Uiso 1 1 calc R U . . .
C00Q C -0.1029(5) 0.4732(5) 0.1849(2) 0.0632(11) Uani 1 1 d . U . . .
H00A H -0.1823 0.5424 0.1661 0.076 Uiso 1 1 calc R U . . .
H00B H -0.1442 0.4043 0.2205 0.076 Uiso 1 1 calc R U . . .
C00R C -0.1383(5) 0.2152(5) 0.4471(3) 0.0706(14) Uani 1 1 d . . . . .
H00R H -0.1839 0.1645 0.4869 0.085 Uiso 1 1 calc R U . . .
C00S C 0.2112(5) 0.1644(6) 0.5474(3) 0.0713(14) Uani 1 1 d . . . . .
H00S H 0.1780 0.1220 0.5929 0.086 Uiso 1 1 calc R U . . .
C00T C 0.4767(5) 0.1924(5) 0.2151(2) 0.0687(13) Uani 1 1 d . . . . .
H00T H 0.3851 0.2197 0.1996 0.082 Uiso 1 1 calc R U . . .
O00U O -0.1021(5) 0.3595(5) 0.0914(2) 0.1250(14) Uani 1 1 d . U . . .
C00V C 0.5776(5) 0.7143(5) 0.2626(3) 0.0735(14) Uani 1 1 d . . . . .
H00V H 0.6179 0.7628 0.2203 0.088 Uiso 1 1 calc R U . . .
C00W C 0.7484(5) 0.1090(5) 0.2581(3) 0.0713(14) Uani 1 1 d . . . . .
H00W H 0.8404 0.0807 0.2730 0.086 Uiso 1 1 calc R U . . .
C00X C 0.1250(5) 0.7980(5) 0.3334(3) 0.0766(14) Uani 1 1 d . . . . .
H00X H 0.1182 0.7826 0.3833 0.092 Uiso 1 1 calc R U . . .
O00Y O 0.1087(5) 0.3991(6) 0.1082(2) 0.148(2) Uani 1 1 d . U . . .
C00Z C 0.7135(6) 0.0555(5) 0.2037(3) 0.0775(15) Uani 1 1 d . . . . .
H00Z H 0.7818 -0.0086 0.1814 0.093 Uiso 1 1 calc R U . . .
C010 C 0.2091(5) 0.8914(5) 0.2957(4) 0.0824(16) Uani 1 1 d . . . . .
H010 H 0.2581 0.9365 0.3196 0.099 Uiso 1 1 calc R U . . .
C011 C 0.5771(6) 0.0973(5) 0.1822(3) 0.0809(15) Uani 1 1 d . . . . .
H011 H 0.5526 0.0613 0.1455 0.097 Uiso 1 1 calc R U . . .
C012 C -0.0167(7) 0.4046(6) 0.1249(3) 0.0875(15) Uani 1 1 d . U . . .
C013 C 0.1457(6) 0.8463(5) 0.1895(3) 0.0808(15) Uani 1 1 d . . . . .
H013 H 0.1492 0.8625 0.1397 0.097 Uiso 1 1 calc R U . . .
C014 C 0.2189(6) 0.9161(6) 0.2228(4) 0.0969(18) Uani 1 1 d . . . . .
H014 H 0.2740 0.9790 0.1959 0.116 Uiso 1 1 calc R U . . .
C1 C -0.0345(10) 0.3013(9) 0.0292(4) 0.170(3) Uani 1 1 d D U . . .
H1A H -0.0792 0.3538 -0.0127 0.204 Uiso 1 1 calc R U . . .
H1B H 0.0675 0.3074 0.0215 0.204 Uiso 1 1 calc R U . . .
C2 C -0.0485(14) 0.1625(10) 0.0379(5) 0.261(5) Uani 1 1 d D U . . .
H2A H -0.1326 0.1571 0.0171 0.391 Uiso 1 1 calc R U . . .
H2B H -0.0587 0.1240 0.0881 0.391 Uiso 1 1 calc R U . . .
H2C H 0.0362 0.1113 0.0144 0.391 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
Si01 C006 1.869(4) . ?
Si01 C007 1.855(4) . ?
Si01 C009 1.876(4) . ?
Si01 C00A 1.861(4) . ?
O002 C00D 1.226(5) . ?
N003 C005 1.439(5) . ?
N003 C00D 1.368(5) . ?
N003 C00Q 1.456(5) . ?
N004 C00B 1.339(5) . ?
N004 C00X 1.333(6) . ?
C005 C006 1.333(5) . ?
C005 C008 1.481(5) . ?
C006 H006 0.9300 . ?
C007 C00O 1.404(5) . ?
C007 C00T 1.387(6) . ?
C008 C00E 1.393(5) . ?
C008 C00K 1.374(5) . ?
C009 C00G 1.392(5) . ?
C009 C00L 1.398(5) . ?
C00A C00C 1.402(5) . ?
C00A C00H 1.411(5) . ?
C00B C00D 1.510(6) . ?
C00B C013 1.381(6) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.378(5) . ?
C00E H00E 0.9300 . ?
C00E C00P 1.383(6) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.383(5) . ?
C00F C00R 1.395(6) . ?
C00G H00G 0.9300 . ?
C00G C00V 1.399(6) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.375(5) . ?
C00I H00I 0.9300 . ?
C00I C00S 1.381(6) . ?
C00J H00J 0.9300 . ?
C00J C00S 1.376(6) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00N 1.382(6) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.369(6) . ?
C00M C00V 1.369(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00W 1.383(6) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.372(6) . ?
C00Q H00A 0.9700 . ?
C00Q H00B 0.9700 . ?
C00Q C012 1.501(6) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C011 1.374(6) . ?
O00U C012 1.303(6) . ?
O00U C1 1.435(7) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.372(6) . ?
C00X H00X 0.9300 . ?
C00X C010 1.381(6) . ?
O00Y C012 1.178(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.373(6) . ?
C010 H010 0.9300 . ?
C010 C014 1.359(7) . ?
C011 H011 0.9300 . ?
C013 H013 0.9300 . ?
C013 C014 1.376(7) . ?
C014 H014 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.399(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 Si01 C009 106.14(17) . . ?
C007 Si01 C006 107.90(18) . . ?
C007 Si01 C009 109.18(17) . . ?
C007 Si01 C00A 110.47(18) . . ?
C00A Si01 C006 114.22(18) . . ?
C00A Si01 C009 108.77(18) . . ?
C005 N003 C00Q 117.2(3) . . ?
C00D N003 C005 124.8(3) . . ?
C00D N003 C00Q 117.2(3) . . ?
C00X N004 C00B 116.1(4) . . ?
N003 C005 C008 113.5(3) . . ?
C006 C005 N003 120.9(4) . . ?
C006 C005 C008 125.6(4) . . ?
Si01 C006 H006 113.3 . . ?
C005 C006 Si01 133.4(3) . . ?
C005 C006 H006 113.3 . . ?
C00O C007 Si01 121.3(3) . . ?
C00T C007 Si01 123.1(3) . . ?
C00T C007 C00O 115.6(4) . . ?
C00E C008 C005 120.3(4) . . ?
C00K C008 C005 120.4(3) . . ?
C00K C008 C00E 119.2(4) . . ?
C00G C009 Si01 120.0(3) . . ?
C00G C009 C00L 116.0(4) . . ?
C00L C009 Si01 124.0(3) . . ?
C00C C00A Si01 121.6(3) . . ?
C00C C00A C00H 116.5(4) . . ?
C00H C00A Si01 121.9(3) . . ?
N004 C00B C00D 118.4(4) . . ?
N004 C00B C013 123.3(5) . . ?
C013 C00B C00D 118.2(5) . . ?
C00A C00C H00C 119.0 . . ?
C00I C00C C00A 122.1(4) . . ?
C00I C00C H00C 119.0 . . ?
O002 C00D N003 121.2(4) . . ?
O002 C00D C00B 119.8(4) . . ?
N003 C00D C00B 119.0(4) . . ?
C008 C00E H00E 119.8 . . ?
C00P C00E C008 120.4(4) . . ?
C00P C00E H00E 119.8 . . ?
C00K C00F H00F 120.0 . . ?
C00K C00F C00R 119.9(4) . . ?
C00R C00F H00F 120.0 . . ?
C009 C00G H00G 118.8 . . ?
C009 C00G C00V 122.4(4) . . ?
C00V C00G H00G 118.8 . . ?
C00A C00H H00H 119.5 . . ?
C00J C00H C00A 121.1(4) . . ?
C00J C00H H00H 119.5 . . ?
C00C C00I H00I 120.1 . . ?
C00C C00I C00S 119.8(4) . . ?
C00S C00I H00I 120.1 . . ?
C00H C00J H00J 119.6 . . ?
C00H C00J C00S 120.9(4) . . ?
C00S C00J H00J 119.6 . . ?
C008 C00K C00F 120.5(4) . . ?
C008 C00K H00K 119.8 . . ?
C00F C00K H00K 119.8 . . ?
C009 C00L H00L 119.0 . . ?
C00N C00L C009 122.0(4) . . ?
C00N C00L H00L 119.0 . . ?
C00N C00M H00M 119.8 . . ?
C00V C00M H00M 119.8 . . ?
C00V C00M C00N 120.4(5) . . ?
C00L C00N H00N 119.9 . . ?
C00M C00N C00L 120.2(5) . . ?
C00M C00N H00N 119.9 . . ?
C007 C00O H00O 119.0 . . ?
C00W C00O C007 122.1(4) . . ?
C00W C00O H00O 119.0 . . ?
C00E C00P H00P 119.9 . . ?
C00R C00P C00E 120.1(4) . . ?
C00R C00P H00P 119.9 . . ?
N003 C00Q H00A 109.1 . . ?
N003 C00Q H00B 109.1 . . ?
N003 C00Q C012 112.7(4) . . ?
H00A C00Q H00B 107.8 . . ?
C012 C00Q H00A 109.1 . . ?
C012 C00Q H00B 109.1 . . ?
C00F C00R H00R 120.1 . . ?
C00P C00R C00F 119.7(4) . . ?
C00P C00R H00R 120.1 . . ?
C00I C00S H00S 120.2 . . ?
C00J C00S C00I 119.6(4) . . ?
C00J C00S H00S 120.2 . . ?
C007 C00T H00T 118.6 . . ?
C011 C00T C007 122.9(4) . . ?
C011 C00T H00T 118.6 . . ?
C012 O00U C1 115.7(5) . . ?
C00G C00V H00V 120.4 . . ?
C00M C00V C00G 119.1(4) . . ?
C00M C00V H00V 120.4 . . ?
C00O C00W H00W 120.0 . . ?
C00Z C00W C00O 120.0(4) . . ?
C00Z C00W H00W 120.0 . . ?
N004 C00X H00X 117.9 . . ?
N004 C00X C010 124.2(5) . . ?
C010 C00X H00X 117.9 . . ?
C00W C00Z H00Z 120.2 . . ?
C00W C00Z C011 119.6(5) . . ?
C011 C00Z H00Z 120.2 . . ?
C00X C010 H010 120.7 . . ?
C014 C010 C00X 118.6(5) . . ?
C014 C010 H010 120.7 . . ?
C00T C011 H011 120.0 . . ?
C00Z C011 C00T 120.0(5) . . ?
C00Z C011 H011 120.0 . . ?
O00U C012 C00Q 110.2(5) . . ?
O00Y C012 C00Q 124.8(5) . . ?
O00Y C012 O00U 125.0(6) . . ?
C00B C013 H013 120.6 . . ?
C014 C013 C00B 118.9(5) . . ?
C014 C013 H013 120.6 . . ?
C010 C014 C013 118.8(5) . . ?
C010 C014 H014 120.6 . . ?
C013 C014 H014 120.6 . . ?
O00U C1 H1A 109.5 . . ?
O00U C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 O00U 110.6(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
Si01 C007 C00O C00W 178.3(3) . . . . ?
Si01 C007 C00T C011 -178.5(3) . . . . ?
Si01 C009 C00G C00V 179.1(3) . . . . ?
Si01 C009 C00L C00N -179.6(3) . . . . ?
Si01 C00A C00C C00I 179.4(3) . . . . ?
Si01 C00A C00H C00J -179.8(3) . . . . ?
N003 C005 C006 Si01 166.6(3) . . . . ?
N003 C005 C008 C00E 130.7(4) . . . . ?
N003 C005 C008 C00K -48.6(5) . . . . ?
N003 C00Q C012 O00U -173.6(4) . . . . ?
N003 C00Q C012 O00Y 2.7(8) . . . . ?
N004 C00B C00D O002 136.0(4) . . . . ?
N004 C00B C00D N003 -42.1(5) . . . . ?
N004 C00B C013 C014 3.0(7) . . . . ?
N004 C00X C010 C014 0.7(7) . . . . ?
C005 N003 C00D O002 166.9(4) . . . . ?
C005 N003 C00D C00B -15.0(6) . . . . ?
C005 N003 C00Q C012 -77.5(5) . . . . ?
C005 C008 C00E C00P 177.0(4) . . . . ?
C005 C008 C00K C00F -176.1(4) . . . . ?
C006 Si01 C007 C00O 163.3(3) . . . . ?
C006 Si01 C007 C00T -17.5(4) . . . . ?
C006 Si01 C009 C00G -60.4(3) . . . . ?
C006 Si01 C009 C00L 119.6(3) . . . . ?
C006 Si01 C00A C00C -57.4(4) . . . . ?
C006 Si01 C00A C00H 120.6(3) . . . . ?
C006 C005 C008 C00E -49.3(6) . . . . ?
C006 C005 C008 C00K 131.3(4) . . . . ?
C007 Si01 C006 C005 122.8(4) . . . . ?
C007 Si01 C009 C00G 55.7(4) . . . . ?
C007 Si01 C009 C00L -124.4(3) . . . . ?
C007 Si01 C00A C00C -179.2(3) . . . . ?
C007 Si01 C00A C00H -1.2(4) . . . . ?
C007 C00O C00W C00Z 0.7(7) . . . . ?
C007 C00T C011 C00Z -0.4(7) . . . . ?
C008 C005 C006 Si01 -13.4(7) . . . . ?
C008 C00E C00P C00R 1.1(7) . . . . ?
C009 Si01 C006 C005 -120.3(4) . . . . ?
C009 Si01 C007 C00O 48.4(4) . . . . ?
C009 Si01 C007 C00T -132.4(4) . . . . ?
C009 Si01 C00A C00C 60.9(4) . . . . ?
C009 Si01 C00A C00H -121.0(3) . . . . ?
C009 C00G C00V C00M 0.3(7) . . . . ?
C009 C00L C00N C00M 0.7(7) . . . . ?
C00A Si01 C006 C005 -0.5(5) . . . . ?
C00A Si01 C007 C00O -71.2(4) . . . . ?
C00A Si01 C007 C00T 108.0(4) . . . . ?
C00A Si01 C009 C00G 176.3(3) . . . . ?
C00A Si01 C009 C00L -3.7(4) . . . . ?
C00A C00C C00I C00S -1.3(6) . . . . ?
C00A C00H C00J C00S 2.1(7) . . . . ?
C00B N004 C00X C010 1.0(7) . . . . ?
C00B C013 C014 C010 -1.1(8) . . . . ?
C00C C00A C00H C00J -1.7(6) . . . . ?
C00C C00I C00S C00J 1.7(6) . . . . ?
C00D N003 C005 C006 -48.2(6) . . . . ?
C00D N003 C005 C008 131.8(4) . . . . ?
C00D N003 C00Q C012 92.6(5) . . . . ?
C00D C00B C013 C014 179.8(4) . . . . ?
C00E C008 C00K C00F 4.6(6) . . . . ?
C00E C00P C00R C00F 0.6(7) . . . . ?
C00G C009 C00L C00N 0.3(6) . . . . ?
C00H C00A C00C C00I 1.3(6) . . . . ?
C00H C00J C00S C00I -2.1(7) . . . . ?
C00K C008 C00E C00P -3.7(6) . . . . ?
C00K C00F C00R C00P 0.3(7) . . . . ?
C00L C009 C00G C00V -0.9(6) . . . . ?
C00N C00M C00V C00G 0.8(7) . . . . ?
C00O C007 C00T C011 0.7(7) . . . . ?
C00O C00W C00Z C011 -0.3(7) . . . . ?
C00Q N003 C005 C006 121.1(4) . . . . ?
C00Q N003 C005 C008 -58.9(4) . . . . ?
C00Q N003 C00D O002 -2.3(6) . . . . ?
C00Q N003 C00D C00B 175.7(3) . . . . ?
C00R C00F C00K C008 -2.9(6) . . . . ?
C00T C007 C00O C00W -0.9(6) . . . . ?
C00V C00M C00N C00L -1.3(7) . . . . ?
C00W C00Z C011 C00T 0.2(7) . . . . ?
C00X N004 C00B C00D -179.7(4) . . . . ?
C00X N004 C00B C013 -2.8(6) . . . . ?
C00X C010 C014 C013 -0.5(8) . . . . ?
C012 O00U C1 C2 119.5(9) . . . . ?
C013 C00B C00D O002 -41.0(6) . . . . ?
C013 C00B C00D N003 140.9(4) . . . . ?
C1 O00U C012 C00Q 175.3(5) . . . . ?
C1 O00U C012 O00Y -1.0(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.540 1.000 309.8 62.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
