# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20220705-wql-1
_audit_block_doi                 10.5517/ccdc.csd.cc2fp6q2
_database_code_depnum_ccdc_archive 'CCDC 2254714'
loop_
_audit_author_name
_audit_author_address
'Xiangnan Gong'
;Chongqing University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H41 N O5 S Si'
_chemical_formula_sum            'C30 H41 N O5 S Si'
_chemical_formula_weight         555.79
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H41 N O5 S Si'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.5387(3)
_cell_length_b                   13.4947(6)
_cell_length_c                   30.0141(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3053.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0020
_cell_measurement_theta_min      1.6750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            11984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.160
_diffrn_reflns_theta_min         1.655
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  37.00   1.00   10.23    --   18.74 -38.00 120.00   71
  2  ω     -7.00  85.00   1.00   10.23    --   18.74  19.00 -30.00   92
  3  ω    -41.00 -14.00   1.00   10.23    --  -18.93 -77.00  60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0552779000
_diffrn_orient_matrix_UB_12      0.0136951000
_diffrn_orient_matrix_UB_13      -0.0181203000
_diffrn_orient_matrix_UB_21      -0.0549140000
_diffrn_orient_matrix_UB_22      0.0415756000
_diffrn_orient_matrix_UB_23      -0.0042754000
_diffrn_orient_matrix_UB_31      0.0526750000
_diffrn_orient_matrix_UB_32      0.0290647000
_diffrn_orient_matrix_UB_33      0.0145898000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.786
_reflns_number_gt                4949
_reflns_number_total             6909
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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         0.194
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.035
_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)+(0.0479P)²+0.2066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00D(H00D), C00F(H00F), C00J(H00J), C00N(H00N), C00P(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00K(H00K), C00L(H00L), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
2.d Idealised Me refined as rotating group:
 C00W(H00E,H00H,H00I), C00X(H00M,H00W,H00X), C00Y(H00Y,H,HA), C00Z(H00Z,HB,HC),
  C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I)
2.e Idealised tetrahedral OH refined as rotating group:
 O008(H008)
;
_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
S001 S 0.60094(13) 0.38356(7) 0.46059(3) 0.0422(3) Uani 1 1 d . . . . .
Si02 Si -0.00134(15) 0.40715(8) 0.67695(3) 0.0392(3) Uani 1 1 d . . . . .
O003 O 0.2933(4) 0.46008(18) 0.52707(8) 0.0400(7) Uani 1 1 d . . . . .
O004 O 0.0943(4) 0.46991(19) 0.63607(9) 0.0544(8) Uani 1 1 d . . . . .
O005 O 0.6385(4) 0.3614(2) 0.41489(9) 0.0553(8) Uani 1 1 d . . . . .
O006 O 0.7423(4) 0.4117(2) 0.48997(11) 0.0620(9) Uani 1 1 d . . . . .
N007 N 0.4563(4) 0.4745(2) 0.46063(10) 0.0369(7) Uani 1 1 d . . . . .
O008 O -0.0636(4) 0.5653(3) 0.54418(12) 0.0688(10) Uani 1 1 d . . . . .
H008 H -0.062053 0.537118 0.519970 0.103 Uiso 1 1 calc R U . . .
C009 C 0.4112(5) 0.5227(3) 0.50266(12) 0.0389(9) Uani 1 1 d . . . . .
H009 H 0.520096 0.531579 0.520064 0.047 Uiso 1 1 calc R U . . .
C00A C 0.3325(5) 0.4825(3) 0.42383(12) 0.0369(9) Uani 1 1 d . . . . .
C00B C 0.3812(5) 0.5422(3) 0.38704(13) 0.0386(9) Uani 1 1 d . . . . .
C00C C 0.3295(6) 0.6218(3) 0.49497(13) 0.0461(10) Uani 1 1 d . . . . .
H00C H 0.374081 0.661812 0.472379 0.055 Uiso 1 1 calc R U . . .
C00D C 0.2339(6) 0.5084(3) 0.56729(12) 0.0419(9) Uani 1 1 d . . . . .
H00D H 0.337704 0.534359 0.583115 0.050 Uiso 1 1 calc R U . . .
C00E C 0.5458(5) 0.5950(3) 0.38555(12) 0.0430(10) Uani 1 1 d . . . . .
C00F C -0.1227(6) 0.5044(3) 0.71001(13) 0.0471(10) Uani 1 1 d . . . . .
H00F H -0.236656 0.514330 0.694923 0.057 Uiso 1 1 calc R U . . .
C00G C 0.1968(6) 0.6541(3) 0.51907(13) 0.0480(11) Uani 1 1 d . . . . .
H00G H 0.152555 0.717057 0.513164 0.058 Uiso 1 1 calc R U . . .
C00H C 0.8331(6) 0.7042(3) 0.37813(14) 0.0430(10) Uani 1 1 d . . . . .
C00I C 0.6779(6) 0.6434(3) 0.38237(14) 0.0462(10) Uani 1 1 d . . . . .
C00J C -0.1566(6) 0.3134(3) 0.65224(15) 0.0495(11) Uani 1 1 d . . . . .
H00J H -0.085159 0.270779 0.632841 0.059 Uiso 1 1 calc R U . . .
C00K C 1.0976(6) 0.7745(3) 0.40924(15) 0.0547(11) Uani 1 1 d . . . . .
H00K H 1.176211 0.780605 0.432964 0.066 Uiso 1 1 calc R U . . .
C00L C 0.1675(6) 0.4376(3) 0.42506(15) 0.0477(11) Uani 1 1 d . . . . .
H00L H 0.135021 0.399748 0.449635 0.057 Uiso 1 1 calc R U . . .
C00M C 0.1512(6) 0.4284(3) 0.59513(13) 0.0527(12) Uani 1 1 d . . . . .
H00A H 0.050779 0.399921 0.579500 0.063 Uiso 1 1 calc R U . . .
H00B H 0.236881 0.376259 0.600640 0.063 Uiso 1 1 calc R U . . .
C00N C 0.1119(6) 0.5947(3) 0.55584(13) 0.0458(10) Uani 1 1 d . . . . .
H00N H 0.103844 0.637435 0.582181 0.055 Uiso 1 1 calc R U . . .
C00O C 0.9546(6) 0.7128(3) 0.41308(14) 0.0494(11) Uani 1 1 d . . . . .
H00O H 0.938129 0.676414 0.439060 0.059 Uiso 1 1 calc R U . . .
C00P C 0.1717(6) 0.3432(4) 0.71157(15) 0.0549(12) Uani 1 1 d . . . . .
H00P H 0.112123 0.319394 0.738538 0.066 Uiso 1 1 calc R U . . .
C00Q C 0.0973(6) 0.5058(3) 0.35366(15) 0.0554(11) Uani 1 1 d . . . . .
H00Q H 0.018319 0.513404 0.330111 0.066 Uiso 1 1 calc R U . . .
C00R C 0.2590(6) 0.5513(3) 0.35208(14) 0.0501(11) Uani 1 1 d . . . . .
H00R H 0.288741 0.589077 0.327273 0.060 Uiso 1 1 calc R U . . .
C00S C 0.0504(6) 0.4489(3) 0.38979(16) 0.0553(12) Uani 1 1 d . . . . .
H00S H -0.059856 0.417998 0.390569 0.066 Uiso 1 1 calc R U . . .
C00T C 0.8650(6) 0.7565(3) 0.33907(16) 0.0561(12) Uani 1 1 d . . . . .
H00T H 0.787424 0.750685 0.315103 0.067 Uiso 1 1 calc R U . . .
C00U C 1.0123(7) 0.8171(4) 0.33591(18) 0.0719(15) Uani 1 1 d . . . . .
H00U H 1.033853 0.851328 0.309574 0.086 Uiso 1 1 calc R U . . .
C00V C 1.1269(7) 0.8274(3) 0.37096(18) 0.0654(14) Uani 1 1 d . . . . .
H00V H 1.223687 0.869922 0.368834 0.079 Uiso 1 1 calc R U . . .
C00W C -0.3011(6) 0.3590(4) 0.62309(17) 0.0689(14) Uani 1 1 d . . . . .
H00E H -0.380333 0.397164 0.641324 0.103 Uiso 1 1 calc R U . . .
H00H H -0.366182 0.307187 0.608477 0.103 Uiso 1 1 calc R U . . .
H00I H -0.247705 0.401252 0.601137 0.103 Uiso 1 1 calc R U . . .
C00X C 0.4951(7) 0.2796(3) 0.48422(15) 0.0589(12) Uani 1 1 d . . . . .
H00M H 0.387757 0.265872 0.468175 0.088 Uiso 1 1 calc R U . . .
H00W H 0.467448 0.293046 0.514846 0.088 Uiso 1 1 calc R U . . .
H00X H 0.572621 0.223273 0.482502 0.088 Uiso 1 1 calc R U . . .
C00Y C -0.2401(7) 0.2453(4) 0.68815(18) 0.0699(15) Uani 1 1 d . . . . .
H00Y H -0.147587 0.212555 0.704474 0.105 Uiso 1 1 calc R U . . .
H H -0.314102 0.196764 0.674004 0.105 Uiso 1 1 calc R U . . .
HA H -0.310162 0.284510 0.708219 0.105 Uiso 1 1 calc R U . . .
C00Z C 0.2541(7) 0.2510(4) 0.68847(18) 0.0702(15) Uani 1 1 d . . . . .
H00Z H 0.161363 0.206092 0.679971 0.105 Uiso 1 1 calc R U . . .
HB H 0.333521 0.218448 0.708736 0.105 Uiso 1 1 calc R U . . .
HC H 0.318313 0.271577 0.662445 0.105 Uiso 1 1 calc R U . . .
C010 C -0.1677(7) 0.4729(4) 0.75812(15) 0.0726(15) Uani 1 1 d . . . . .
H01A H -0.229772 0.410772 0.757617 0.109 Uiso 1 1 calc R U . . .
H01B H -0.241232 0.522424 0.771750 0.109 Uiso 1 1 calc R U . . .
H01C H -0.060092 0.465805 0.774923 0.109 Uiso 1 1 calc R U . . .
C011 C -0.0296(7) 0.6056(3) 0.70975(16) 0.0727(15) Uani 1 1 d . . . . .
H01D H 0.077296 0.601739 0.727030 0.109 Uiso 1 1 calc R U . . .
H01E H -0.106954 0.654607 0.722404 0.109 Uiso 1 1 calc R U . . .
H01F H -0.001055 0.623650 0.679662 0.109 Uiso 1 1 calc R U . . .
C012 C 0.3200(6) 0.4136(4) 0.72689(18) 0.0795(17) Uani 1 1 d . . . . .
H01G H 0.381869 0.438843 0.701333 0.119 Uiso 1 1 calc R U . . .
H01H H 0.401497 0.378280 0.745631 0.119 Uiso 1 1 calc R U . . .
H01I H 0.269201 0.467754 0.743265 0.119 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
S001 O005 1.432(3) . ?
S001 O006 1.434(3) . ?
S001 N007 1.642(3) . ?
S001 C00X 1.763(4) . ?
Si02 O004 1.656(3) . ?
Si02 C00F 1.883(4) . ?
Si02 C00J 1.876(4) . ?
Si02 C00P 1.878(5) . ?
O003 C009 1.429(4) . ?
O003 C00D 1.443(4) . ?
O004 C00M 1.417(4) . ?
N007 C009 1.459(4) . ?
N007 C00A 1.450(5) . ?
O008 H008 0.8200 . ?
O008 C00N 1.425(5) . ?
C009 H009 0.9800 . ?
C009 C00C 1.489(5) . ?
C00A C00B 1.416(5) . ?
C00A C00L 1.384(5) . ?
C00B C00E 1.432(6) . ?
C00B C00R 1.401(5) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.310(6) . ?
C00D H00D 0.9800 . ?
C00D C00M 1.501(5) . ?
C00D C00N 1.523(6) . ?
C00E C00I 1.195(5) . ?
C00F H00F 0.9800 . ?
C00F C010 1.543(6) . ?
C00F C011 1.535(6) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.506(6) . ?
C00H C00I 1.434(6) . ?
C00H C00O 1.398(6) . ?
C00H C00T 1.389(6) . ?
C00J H00J 0.9800 . ?
C00J C00W 1.527(6) . ?
C00J C00Y 1.550(6) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.367(6) . ?
C00K C00V 1.371(6) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.387(6) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00N H00N 0.9800 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9800 . ?
C00P C00Z 1.554(6) . ?
C00P C012 1.537(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.366(6) . ?
C00Q C00S 1.375(6) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.383(6) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.368(7) . ?
C00V H00V 0.9300 . ?
C00W H00E 0.9600 . ?
C00W H00H 0.9600 . ?
C00W H00I 0.9600 . ?
C00X H00M 0.9600 . ?
C00X H00W 0.9600 . ?
C00X H00X 0.9600 . ?
C00Y H00Y 0.9600 . ?
C00Y H 0.9600 . ?
C00Y HA 0.9600 . ?
C00Z H00Z 0.9600 . ?
C00Z HB 0.9600 . ?
C00Z HC 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 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
O005 S001 O006 119.8(2) . . ?
O005 S001 N007 106.75(17) . . ?
O005 S001 C00X 108.0(2) . . ?
O006 S001 N007 107.13(18) . . ?
O006 S001 C00X 107.4(2) . . ?
N007 S001 C00X 107.12(19) . . ?
O004 Si02 C00F 104.21(16) . . ?
O004 Si02 C00J 108.88(17) . . ?
O004 Si02 C00P 110.02(19) . . ?
C00J Si02 C00F 112.04(19) . . ?
C00J Si02 C00P 110.0(2) . . ?
C00P Si02 C00F 111.5(2) . . ?
C009 O003 C00D 110.7(3) . . ?
C00M O004 Si02 124.9(2) . . ?
C009 N007 S001 119.2(3) . . ?
C00A N007 S001 118.8(2) . . ?
C00A N007 C009 118.4(3) . . ?
C00N O008 H008 109.5 . . ?
O003 C009 N007 108.9(3) . . ?
O003 C009 H009 108.7 . . ?
O003 C009 C00C 110.7(3) . . ?
N007 C009 H009 108.7 . . ?
N007 C009 C00C 111.2(3) . . ?
C00C C009 H009 108.7 . . ?
C00B C00A N007 118.0(3) . . ?
C00L C00A N007 121.7(3) . . ?
C00L C00A C00B 120.2(4) . . ?
C00A C00B C00E 122.2(4) . . ?
C00R C00B C00A 117.6(4) . . ?
C00R C00B C00E 120.2(4) . . ?
C009 C00C H00C 119.0 . . ?
C00G C00C C009 122.0(4) . . ?
C00G C00C H00C 119.0 . . ?
O003 C00D H00D 108.6 . . ?
O003 C00D C00M 105.6(3) . . ?
O003 C00D C00N 110.1(3) . . ?
C00M C00D H00D 108.6 . . ?
C00M C00D C00N 115.1(4) . . ?
C00N C00D H00D 108.6 . . ?
C00I C00E C00B 175.6(4) . . ?
Si02 C00F H00F 106.1 . . ?
C010 C00F Si02 114.0(3) . . ?
C010 C00F H00F 106.1 . . ?
C011 C00F Si02 113.3(3) . . ?
C011 C00F H00F 106.1 . . ?
C011 C00F C010 110.5(4) . . ?
C00C C00G H00G 118.2 . . ?
C00C C00G C00N 123.5(4) . . ?
C00N C00G H00G 118.2 . . ?
C00O C00H C00I 121.1(4) . . ?
C00T C00H C00I 120.4(4) . . ?
C00T C00H C00O 118.5(4) . . ?
C00E C00I C00H 178.1(4) . . ?
Si02 C00J H00J 106.7 . . ?
C00W C00J Si02 113.6(3) . . ?
C00W C00J H00J 106.7 . . ?
C00W C00J C00Y 110.3(4) . . ?
C00Y C00J Si02 112.2(3) . . ?
C00Y C00J H00J 106.7 . . ?
C00O C00K H00K 119.5 . . ?
C00O C00K C00V 121.0(5) . . ?
C00V C00K H00K 119.5 . . ?
C00A C00L H00L 119.9 . . ?
C00A C00L C00S 120.3(4) . . ?
C00S C00L H00L 119.9 . . ?
O004 C00M C00D 108.9(3) . . ?
O004 C00M H00A 109.9 . . ?
O004 C00M H00B 109.9 . . ?
C00D C00M H00A 109.9 . . ?
C00D C00M H00B 109.9 . . ?
H00A C00M H00B 108.3 . . ?
O008 C00N C00D 113.7(3) . . ?
O008 C00N C00G 111.3(4) . . ?
O008 C00N H00N 107.7 . . ?
C00D C00N H00N 107.7 . . ?
C00G C00N C00D 108.4(3) . . ?
C00G C00N H00N 107.7 . . ?
C00H C00O H00O 119.8 . . ?
C00K C00O C00H 120.3(4) . . ?
C00K C00O H00O 119.8 . . ?
Si02 C00P H00P 106.8 . . ?
C00Z C00P Si02 113.5(3) . . ?
C00Z C00P H00P 106.8 . . ?
C012 C00P Si02 112.7(3) . . ?
C012 C00P H00P 106.8 . . ?
C012 C00P C00Z 109.7(4) . . ?
C00R C00Q H00Q 119.7 . . ?
C00R C00Q C00S 120.5(4) . . ?
C00S C00Q H00Q 119.7 . . ?
C00B C00R H00R 119.3 . . ?
C00Q C00R C00B 121.4(4) . . ?
C00Q C00R H00R 119.3 . . ?
C00L C00S H00S 120.0 . . ?
C00Q C00S C00L 120.0(4) . . ?
C00Q C00S H00S 120.0 . . ?
C00H C00T H00T 120.1 . . ?
C00U C00T C00H 119.8(5) . . ?
C00U C00T H00T 120.1 . . ?
C00T C00U H00U 119.5 . . ?
C00V C00U C00T 121.0(4) . . ?
C00V C00U H00U 119.5 . . ?
C00K C00V H00V 120.4 . . ?
C00U C00V C00K 119.3(4) . . ?
C00U C00V H00V 120.4 . . ?
C00J C00W H00E 109.5 . . ?
C00J C00W H00H 109.5 . . ?
C00J C00W H00I 109.5 . . ?
H00E C00W H00H 109.5 . . ?
H00E C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
S001 C00X H00M 109.5 . . ?
S001 C00X H00W 109.5 . . ?
S001 C00X H00X 109.5 . . ?
H00M C00X H00W 109.5 . . ?
H00M C00X H00X 109.5 . . ?
H00W C00X H00X 109.5 . . ?
C00J C00Y H00Y 109.5 . . ?
C00J C00Y H 109.5 . . ?
C00J C00Y HA 109.5 . . ?
H00Y C00Y H 109.5 . . ?
H00Y C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00P C00Z H00Z 109.5 . . ?
C00P C00Z HB 109.5 . . ?
C00P C00Z HC 109.5 . . ?
H00Z C00Z HB 109.5 . . ?
H00Z C00Z HC 109.5 . . ?
HB C00Z HC 109.5 . . ?
C00F C010 H01A 109.5 . . ?
C00F C010 H01B 109.5 . . ?
C00F C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00F C011 H01D 109.5 . . ?
C00F C011 H01E 109.5 . . ?
C00F C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00P C012 H01G 109.5 . . ?
C00P C012 H01H 109.5 . . ?
C00P C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 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
S001 N007 C009 O003 -76.9(3) . . . . ?
S001 N007 C009 C00C 160.9(3) . . . . ?
S001 N007 C00A C00B -92.0(4) . . . . ?
S001 N007 C00A C00L 91.3(4) . . . . ?
Si02 O004 C00M C00D -179.0(3) . . . . ?
O003 C009 C00C C00G 19.5(5) . . . . ?
O003 C00D C00M O004 178.1(3) . . . . ?
O003 C00D C00N O008 77.8(4) . . . . ?
O003 C00D C00N C00G -46.6(4) . . . . ?
O004 Si02 C00F C010 -159.6(3) . . . . ?
O004 Si02 C00F C011 -32.1(4) . . . . ?
O004 Si02 C00J C00W -58.8(4) . . . . ?
O004 Si02 C00J C00Y 175.2(3) . . . . ?
O004 Si02 C00P C00Z -74.4(4) . . . . ?
O004 Si02 C00P C012 51.2(4) . . . . ?
O005 S001 N007 C009 -171.4(3) . . . . ?
O005 S001 N007 C00A 30.1(3) . . . . ?
O006 S001 N007 C009 -41.9(3) . . . . ?
O006 S001 N007 C00A 159.6(3) . . . . ?
N007 C009 C00C C00G 140.7(4) . . . . ?
N007 C00A C00B C00E -0.8(5) . . . . ?
N007 C00A C00B C00R -178.6(3) . . . . ?
N007 C00A C00L C00S 178.2(4) . . . . ?
C009 O003 C00D C00M -166.1(3) . . . . ?
C009 O003 C00D C00N 69.0(4) . . . . ?
C009 N007 C00A C00B 109.4(4) . . . . ?
C009 N007 C00A C00L -67.4(5) . . . . ?
C009 C00C C00G C00N -1.3(6) . . . . ?
C00A N007 C009 O003 81.6(4) . . . . ?
C00A N007 C009 C00C -40.6(4) . . . . ?
C00A C00B C00R C00Q 1.2(6) . . . . ?
C00A C00L C00S C00Q -0.8(7) . . . . ?
C00B C00A C00L C00S 1.6(6) . . . . ?
C00C C00G C00N O008 -111.2(5) . . . . ?
C00C C00G C00N C00D 14.6(6) . . . . ?
C00D O003 C009 N007 -175.4(3) . . . . ?
C00D O003 C009 C00C -52.8(4) . . . . ?
C00E C00B C00R C00Q -176.6(4) . . . . ?
C00F Si02 O004 C00M -158.4(3) . . . . ?
C00F Si02 C00J C00W 55.9(4) . . . . ?
C00F Si02 C00J C00Y -70.1(3) . . . . ?
C00F Si02 C00P C00Z 170.5(3) . . . . ?
C00F Si02 C00P C012 -63.9(4) . . . . ?
C00H C00T C00U C00V -0.7(8) . . . . ?
C00I C00H C00O C00K -177.1(4) . . . . ?
C00I C00H C00T C00U 178.1(4) . . . . ?
C00J Si02 O004 C00M -38.7(4) . . . . ?
C00J Si02 C00F C010 82.8(4) . . . . ?
C00J Si02 C00F C011 -149.6(3) . . . . ?
C00J Si02 C00P C00Z 45.5(4) . . . . ?
C00J Si02 C00P C012 171.1(3) . . . . ?
C00L C00A C00B C00E 176.0(4) . . . . ?
C00L C00A C00B C00R -1.8(6) . . . . ?
C00M C00D C00N O008 -41.5(5) . . . . ?
C00M C00D C00N C00G -165.8(3) . . . . ?
C00N C00D C00M O004 -60.1(5) . . . . ?
C00O C00H C00T C00U -1.5(6) . . . . ?
C00O C00K C00V C00U -0.9(8) . . . . ?
C00P Si02 O004 C00M 82.0(4) . . . . ?
C00P Si02 C00F C010 -41.0(4) . . . . ?
C00P Si02 C00F C011 86.6(4) . . . . ?
C00P Si02 C00J C00W -179.4(3) . . . . ?
C00P Si02 C00J C00Y 54.5(4) . . . . ?
C00R C00Q C00S C00L 0.2(7) . . . . ?
C00S C00Q C00R C00B -0.5(7) . . . . ?
C00T C00H C00O C00K 2.5(6) . . . . ?
C00T C00U C00V C00K 2.0(8) . . . . ?
C00V C00K C00O C00H -1.3(7) . . . . ?
C00X S001 N007 C009 73.1(3) . . . . ?
C00X S001 N007 C00A -85.3(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.672
