# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_cys010
_database_code_depnum_ccdc_archive 'CCDC 2117167'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H46 N2 O8 S2 Si2'
_chemical_formula_weight         779.07

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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. 
;

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                   11.6468(8)
_cell_length_b                   16.5589(12)
_cell_length_c                   21.0550(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4060.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.526
_exptl_crystal_size_min          0.410
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8779
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63511
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7419
_reflns_number_gt                7187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+1.9789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3052 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.059(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7419
_refine_ls_number_parameters     485
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1A Si 0.62970(7) 0.57343(5) 0.87613(4) 0.02806(19) Uani 1 1 d . . . . .
S1A S 0.59489(6) 0.83920(4) 0.79979(3) 0.02702(16) Uani 1 1 d . . . . .
O1A O 0.4401(2) 0.66558(18) 0.72450(10) 0.0502(7) Uani 1 1 d . . . . .
O2A O 0.3206(2) 0.62801(15) 0.80196(11) 0.0406(6) Uani 1 1 d . . . . .
O3A O 0.5897(2) 0.86584(14) 0.73510(10) 0.0400(6) Uani 1 1 d . . . . .
O4A O 0.69028(19) 0.86930(15) 0.83611(12) 0.0414(6) Uani 1 1 d . . . . .
N1A N 0.5878(2) 0.74045(15) 0.80502(12) 0.0275(5) Uani 1 1 d D . . . .
H1NA H 0.608(3) 0.7190(19) 0.7697(12) 0.034(9) Uiso 1 1 d D . . . .
C1A C 0.7711(3) 0.6248(2) 0.8782(2) 0.0478(10) Uani 1 1 d . . . . .
H1AA H 0.831912 0.585586 0.868920 0.072 Uiso 1 1 calc R U . . .
H1AB H 0.783639 0.648045 0.920409 0.072 Uiso 1 1 calc R U . . .
H1AC H 0.772591 0.667865 0.846269 0.072 Uiso 1 1 calc R U . . .
C2A C 0.6114(3) 0.5190(2) 0.79935(17) 0.0426(8) Uani 1 1 d . . . . .
H2AA H 0.672320 0.478571 0.794740 0.064 Uiso 1 1 calc R U . . .
H2AB H 0.615717 0.557603 0.764188 0.064 Uiso 1 1 calc R U . . .
H2AC H 0.536448 0.492031 0.798756 0.064 Uiso 1 1 calc R U . . .
C3A C 0.6187(3) 0.4997(2) 0.94365(17) 0.0434(9) Uani 1 1 d . . . . .
H3AA H 0.677343 0.457729 0.938729 0.065 Uiso 1 1 calc R U . . .
H3AB H 0.542368 0.474775 0.943506 0.065 Uiso 1 1 calc R U . . .
H3AC H 0.630601 0.528119 0.983940 0.065 Uiso 1 1 calc R U . . .
C4A C 0.5056(2) 0.64754(17) 0.88854(13) 0.0233(6) Uani 1 1 d . . . . .
H4AA H 0.435274 0.613147 0.891516 0.028 Uiso 1 1 calc R U . . .
C5A C 0.4817(2) 0.70750(17) 0.83239(13) 0.0216(6) Uani 1 1 d . . . . .
C6A C 0.4131(3) 0.66471(18) 0.77918(13) 0.0304(7) Uani 1 1 d . . . . .
C7A C 0.2481(4) 0.5878(3) 0.7553(2) 0.0648(12) Uani 1 1 d . . . . .
H7AA H 0.178540 0.567599 0.776064 0.097 Uiso 1 1 calc R U . . .
H7AB H 0.290175 0.542531 0.736376 0.097 Uiso 1 1 calc R U . . .
H7AC H 0.226811 0.626287 0.721900 0.097 Uiso 1 1 calc R U . . .
C11A C 0.5153(3) 0.68899(18) 0.95273(14) 0.0264(6) Uani 1 1 d . . . . .
C12A C 0.5892(3) 0.75362(18) 0.96278(14) 0.0298(7) Uani 1 1 d . . . . .
H12A H 0.640269 0.769787 0.929995 0.036 Uiso 1 1 calc R U . . .
C13A C 0.5891(3) 0.7949(2) 1.02030(15) 0.0384(8) Uani 1 1 d . . . . .
H13A H 0.638575 0.839926 1.026100 0.046 Uiso 1 1 calc R U . . .
C14A C 0.5175(3) 0.7707(2) 1.06906(16) 0.0452(10) Uani 1 1 d . . . . .
H14A H 0.517053 0.799256 1.108203 0.054 Uiso 1 1 calc R U . . .
C15A C 0.4467(3) 0.7047(2) 1.06038(16) 0.0447(9) Uani 1 1 d . . . . .
H15A H 0.398702 0.686791 1.094051 0.054 Uiso 1 1 calc R U . . .
C16A C 0.4455(3) 0.6645(2) 1.00250(14) 0.0347(7) Uani 1 1 d . . . . .
H16A H 0.395958 0.619472 0.996891 0.042 Uiso 1 1 calc R U . . .
C21A C 0.4137(2) 0.78147(16) 0.85430(12) 0.0226(6) Uani 1 1 d . . . . .
C22A C 0.4660(2) 0.85413(17) 0.84144(13) 0.0228(6) Uani 1 1 d . . . . .
C23A C 0.4243(3) 0.92753(18) 0.86323(14) 0.0281(6) Uani 1 1 d . . . . .
H23A H 0.461923 0.976946 0.853638 0.034 Uiso 1 1 calc R U . . .
C24A C 0.3253(3) 0.92545(19) 0.89961(15) 0.0309(7) Uani 1 1 d . . . . .
H24A H 0.294927 0.974288 0.916290 0.037 Uiso 1 1 calc R U . . .
C25A C 0.2701(3) 0.85320(19) 0.91198(14) 0.0290(7) Uani 1 1 d . . . . .
H25A H 0.201535 0.853353 0.936419 0.035 Uiso 1 1 calc R U . . .
C26A C 0.3131(2) 0.78033(18) 0.88933(13) 0.0244(6) Uani 1 1 d . . . . .
H26A H 0.274351 0.730968 0.897681 0.029 Uiso 1 1 calc R U . . .
Si1B Si 0.90164(8) 0.91167(5) 0.54959(5) 0.0377(2) Uani 1 1 d . . . . .
S1B S 0.74639(6) 0.65821(4) 0.63708(4) 0.02984(17) Uani 1 1 d . . . . .
O1B O 0.97619(18) 0.71722(13) 0.46000(9) 0.0296(5) Uani 1 1 d . . . . .
O2B O 0.78379(19) 0.72315(17) 0.46588(11) 0.0440(6) Uani 1 1 d . . . . .
O3B O 0.65404(19) 0.61352(14) 0.60958(14) 0.0475(7) Uani 1 1 d . . . . .
O4B O 0.7320(2) 0.68322(15) 0.70176(12) 0.0470(6) Uani 1 1 d . . . . .
N1B N 0.7779(2) 0.73589(15) 0.59120(12) 0.0257(5) Uani 1 1 d D . . . .
H1NB H 0.727(3) 0.738(2) 0.5611(13) 0.033(9) Uiso 1 1 d D . . . .
C1B C 1.0069(5) 0.9877(3) 0.5783(3) 0.103(2) Uani 1 1 d . . . . .
H1BA H 0.983636 1.041535 0.564026 0.154 Uiso 1 1 calc R U . . .
H1BB H 1.083147 0.974980 0.561305 0.154 Uiso 1 1 calc R U . . .
H1BC H 1.009585 0.986538 0.624856 0.154 Uiso 1 1 calc R U . . .
C2B C 0.7542(4) 0.9353(2) 0.58087(19) 0.0536(10) Uani 1 1 d . . . . .
H2BA H 0.734780 0.991457 0.570844 0.080 Uiso 1 1 calc R U . . .
H2BB H 0.753035 0.927626 0.627013 0.080 Uiso 1 1 calc R U . . .
H2BC H 0.698068 0.899163 0.561047 0.080 Uiso 1 1 calc R U . . .
C3B C 0.8948(3) 0.9158(3) 0.46094(19) 0.0547(11) Uani 1 1 d . . . . .
H3BA H 0.872696 0.970306 0.447502 0.082 Uiso 1 1 calc R U . . .
H3BB H 0.837801 0.876860 0.445626 0.082 Uiso 1 1 calc R U . . .
H3BC H 0.970231 0.902450 0.443227 0.082 Uiso 1 1 calc R U . . .
C4B C 0.9644(2) 0.81052(17) 0.57749(13) 0.0232(6) Uani 1 1 d . . . . .
H4BA H 1.037549 0.804250 0.553138 0.028 Uiso 1 1 calc R U . . .
C5B C 0.8944(2) 0.73278(16) 0.56269(13) 0.0218(6) Uani 1 1 d . . . . .
C6B C 0.8774(3) 0.72349(17) 0.49046(14) 0.0266(6) Uani 1 1 d . . . . .
C7B C 0.9691(3) 0.7099(2) 0.39076(14) 0.0436(9) Uani 1 1 d . . . . .
H7BA H 1.045755 0.699220 0.373470 0.065 Uiso 1 1 calc R U . . .
H7BB H 0.939292 0.760313 0.372802 0.065 Uiso 1 1 calc R U . . .
H7BC H 0.917592 0.665284 0.379694 0.065 Uiso 1 1 calc R U . . .
C11B C 1.0010(2) 0.81522(16) 0.64678(14) 0.0247(6) Uani 1 1 d . . . . .
C12B C 1.1169(3) 0.81279(19) 0.66227(15) 0.0330(7) Uani 1 1 d . . . . .
H12B H 1.172398 0.807677 0.629459 0.040 Uiso 1 1 calc R U . . .
C13B C 1.1527(3) 0.8178(2) 0.72519(15) 0.0390(8) Uani 1 1 d . . . . .
H13B H 1.232274 0.816841 0.735126 0.047 Uiso 1 1 calc R U . . .
C14B C 1.0721(3) 0.8240(2) 0.77331(15) 0.0418(8) Uani 1 1 d . . . . .
H14B H 1.095937 0.826910 0.816403 0.050 Uiso 1 1 calc R U . . .
C15B C 0.9572(3) 0.8261(2) 0.75814(16) 0.0401(8) Uani 1 1 d . . . . .
H15B H 0.901816 0.829857 0.791107 0.048 Uiso 1 1 calc R U . . .
C16B C 0.9214(3) 0.82269(18) 0.69584(15) 0.0316(7) Uani 1 1 d . . . . .
H16B H 0.841840 0.825473 0.686252 0.038 Uiso 1 1 calc R U . . .
C21B C 0.9504(2) 0.65611(17) 0.58911(12) 0.0207(6) Uani 1 1 d . . . . .
C22B C 1.0616(2) 0.62996(18) 0.57840(14) 0.0266(6) Uani 1 1 d . . . . .
H22A H 1.112103 0.660290 0.552215 0.032 Uiso 1 1 calc R U . . .
C23B C 1.0979(3) 0.55876(19) 0.60653(15) 0.0344(7) Uani 1 1 d . . . . .
H23B H 1.173471 0.539707 0.598663 0.041 Uiso 1 1 calc R U . . .
C24B C 1.0257(3) 0.5147(2) 0.64606(17) 0.0364(8) Uani 1 1 d . . . . .
H24B H 1.052473 0.466041 0.664845 0.044 Uiso 1 1 calc R U . . .
C25B C 0.9155(3) 0.54102(19) 0.65822(15) 0.0340(7) Uani 1 1 d . . . . .
H25B H 0.865748 0.512133 0.685845 0.041 Uiso 1 1 calc R U . . .
C26B C 0.8805(2) 0.61136(17) 0.62843(13) 0.0238(6) Uani 1 1 d . . . . .


_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
Si1A C1A 1.854(4) . ?
Si1A C2A 1.863(3) . ?
Si1A C3A 1.878(3) . ?
Si1A C4A 1.914(3) . ?
S1A O3A 1.433(2) . ?
S1A O4A 1.438(2) . ?
S1A N1A 1.641(3) . ?
S1A C22A 1.756(3) . ?
O1A C6A 1.194(4) . ?
O2A C6A 1.326(4) . ?
O2A C7A 1.457(4) . ?
N1A C5A 1.469(4) . ?
N1A H1NA 0.86(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A C11A 1.520(4) . ?
C4A C5A 1.569(4) . ?
C4A H4AA 1.0000 . ?
C5A C21A 1.530(4) . ?
C5A C6A 1.548(4) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C11A C16A 1.387(4) . ?
C11A C12A 1.389(4) . ?
C12A C13A 1.391(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.382(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.382(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(5) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.375(4) . ?
C21A C26A 1.385(4) . ?
C22A C23A 1.387(4) . ?
C23A C24A 1.385(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.383(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.391(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
Si1B C1B 1.859(4) . ?
Si1B C3B 1.870(4) . ?
Si1B C2B 1.880(4) . ?
Si1B C4B 1.919(3) . ?
S1B O3B 1.428(2) . ?
S1B O4B 1.433(3) . ?
S1B N1B 1.650(3) . ?
S1B C26B 1.754(3) . ?
O1B C6B 1.322(4) . ?
O1B C7B 1.465(4) . ?
O2B C6B 1.207(4) . ?
N1B C5B 1.485(4) . ?
N1B H1NB 0.86(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B C11B 1.522(4) . ?
C4B C5B 1.555(4) . ?
C4B H4BA 1.0000 . ?
C5B C21B 1.532(4) . ?
C5B C6B 1.541(4) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C11B C12B 1.389(4) . ?
C11B C16B 1.393(4) . ?
C12B C13B 1.392(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.385(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.376(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.377(5) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.377(4) . ?
C21B C22B 1.383(4) . ?
C22B C23B 1.386(4) . ?
C22B H22A 0.9500 . ?
C23B C24B 1.390(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.380(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.384(4) . ?
C25B H25B 0.9500 . ?

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
C1A Si1A C2A 110.11(19) . . ?
C1A Si1A C3A 109.95(18) . . ?
C2A Si1A C3A 109.52(16) . . ?
C1A Si1A C4A 111.93(14) . . ?
C2A Si1A C4A 110.03(15) . . ?
C3A Si1A C4A 105.18(15) . . ?
O3A S1A O4A 115.57(15) . . ?
O3A S1A N1A 111.62(14) . . ?
O4A S1A N1A 110.39(15) . . ?
O3A S1A C22A 113.27(14) . . ?
O4A S1A C22A 110.25(13) . . ?
N1A S1A C22A 93.67(13) . . ?
C6A O2A C7A 115.8(3) . . ?
C5A N1A S1A 116.02(19) . . ?
C5A N1A H1NA 115(2) . . ?
S1A N1A H1NA 110(2) . . ?
Si1A C1A H1AA 109.5 . . ?
Si1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C11A C4A C5A 113.4(2) . . ?
C11A C4A Si1A 110.80(19) . . ?
C5A C4A Si1A 115.91(19) . . ?
C11A C4A H4AA 105.2 . . ?
C5A C4A H4AA 105.2 . . ?
Si1A C4A H4AA 105.2 . . ?
N1A C5A C21A 104.9(2) . . ?
N1A C5A C6A 108.7(2) . . ?
C21A C5A C6A 108.5(2) . . ?
N1A C5A C4A 112.4(2) . . ?
C21A C5A C4A 111.8(2) . . ?
C6A C5A C4A 110.3(2) . . ?
O1A C6A O2A 124.6(3) . . ?
O1A C6A C5A 123.8(3) . . ?
O2A C6A C5A 111.6(2) . . ?
O2A C7A H7AA 109.5 . . ?
O2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C16A C11A C12A 118.2(3) . . ?
C16A C11A C4A 119.8(3) . . ?
C12A C11A C4A 121.9(3) . . ?
C11A C12A C13A 120.7(3) . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A H12A 119.6 . . ?
C14A C13A C12A 120.3(3) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C13A C14A C15A 119.4(3) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A C16A 120.1(3) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C11A C16A C15A 121.1(3) . . ?
C11A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C22A C21A C26A 119.4(3) . . ?
C22A C21A C5A 114.3(2) . . ?
C26A C21A C5A 126.0(3) . . ?
C21A C22A C23A 123.1(3) . . ?
C21A C22A S1A 110.7(2) . . ?
C23A C22A S1A 126.0(2) . . ?
C24A C23A C22A 116.9(3) . . ?
C24A C23A H23A 121.5 . . ?
C22A C23A H23A 121.5 . . ?
C25A C24A C23A 120.9(3) . . ?
C25A C24A H24A 119.6 . . ?
C23A C24A H24A 119.6 . . ?
C24A C25A C26A 121.2(3) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A H25A 119.4 . . ?
C21A C26A C25A 118.4(3) . . ?
C21A C26A H26A 120.8 . . ?
C25A C26A H26A 120.8 . . ?
C1B Si1B C3B 109.2(3) . . ?
C1B Si1B C2B 110.3(3) . . ?
C3B Si1B C2B 107.64(18) . . ?
C1B Si1B C4B 103.88(17) . . ?
C3B Si1B C4B 110.72(16) . . ?
C2B Si1B C4B 114.97(16) . . ?
O3B S1B O4B 116.55(16) . . ?
O3B S1B N1B 109.51(15) . . ?
O4B S1B N1B 110.91(14) . . ?
O3B S1B C26B 113.55(14) . . ?
O4B S1B C26B 109.31(15) . . ?
N1B S1B C26B 94.94(13) . . ?
C6B O1B C7B 116.1(2) . . ?
C5B N1B S1B 114.38(19) . . ?
C5B N1B H1NB 109(2) . . ?
S1B N1B H1NB 108(2) . . ?
Si1B C1B H1BA 109.5 . . ?
Si1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
Si1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C11B C4B C5B 112.4(2) . . ?
C11B C4B Si1B 110.82(19) . . ?
C5B C4B Si1B 117.47(19) . . ?
C11B C4B H4BA 105.0 . . ?
C5B C4B H4BA 105.0 . . ?
Si1B C4B H4BA 105.0 . . ?
N1B C5B C21B 105.7(2) . . ?
N1B C5B C6B 106.6(2) . . ?
C21B C5B C6B 109.3(2) . . ?
N1B C5B C4B 111.7(2) . . ?
C21B C5B C4B 112.9(2) . . ?
C6B C5B C4B 110.3(2) . . ?
O2B C6B O1B 125.3(3) . . ?
O2B C6B C5B 122.7(3) . . ?
O1B C6B C5B 112.0(2) . . ?
O1B C7B H7BA 109.5 . . ?
O1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
O1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C12B C11B C16B 118.3(3) . . ?
C12B C11B C4B 119.7(3) . . ?
C16B C11B C4B 121.9(3) . . ?
C11B C12B C13B 120.9(3) . . ?
C11B C12B H12B 119.6 . . ?
C13B C12B H12B 119.6 . . ?
C14B C13B C12B 119.8(3) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C15B C14B C13B 119.4(3) . . ?
C15B C14B H14B 120.3 . . ?
C13B C14B H14B 120.3 . . ?
C14B C15B C16B 121.0(3) . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B H15B 119.5 . . ?
C15B C16B C11B 120.6(3) . . ?
C15B C16B H16B 119.7 . . ?
C11B C16B H16B 119.7 . . ?
C26B C21B C22B 118.9(3) . . ?
C26B C21B C5B 114.3(2) . . ?
C22B C21B C5B 126.8(3) . . ?
C21B C22B C23B 118.8(3) . . ?
C21B C22B H22A 120.6 . . ?
C23B C22B H22A 120.6 . . ?
C22B C23B C24B 121.2(3) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C25B C24B C23B 120.5(3) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C24B C25B C26B 117.1(3) . . ?
C24B C25B H25B 121.5 . . ?
C26B C25B H25B 121.5 . . ?
C21B C26B C25B 123.5(3) . . ?
C21B C26B S1B 110.5(2) . . ?
C25B C26B S1B 126.0(2) . . ?

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
O3A S1A N1A C5A -110.3(2) . . . . ?
O4A S1A N1A C5A 119.7(2) . . . . ?
C22A S1A N1A C5A 6.5(2) . . . . ?
S1A N1A C5A C21A -5.8(3) . . . . ?
S1A N1A C5A C6A 110.1(2) . . . . ?
S1A N1A C5A C4A -127.4(2) . . . . ?
C11A C4A C5A N1A 87.8(3) . . . . ?
Si1A C4A C5A N1A -42.1(3) . . . . ?
C11A C4A C5A C21A -29.9(3) . . . . ?
Si1A C4A C5A C21A -159.7(2) . . . . ?
C11A C4A C5A C6A -150.7(2) . . . . ?
Si1A C4A C5A C6A 79.5(3) . . . . ?
C7A O2A C6A O1A -1.1(5) . . . . ?
C7A O2A C6A C5A 178.3(3) . . . . ?
N1A C5A C6A O1A -5.7(4) . . . . ?
C21A C5A C6A O1A 107.8(4) . . . . ?
C4A C5A C6A O1A -129.4(3) . . . . ?
N1A C5A C6A O2A 174.9(2) . . . . ?
C21A C5A C6A O2A -71.6(3) . . . . ?
C4A C5A C6A O2A 51.2(3) . . . . ?
C5A C4A C11A C16A 124.7(3) . . . . ?
Si1A C4A C11A C16A -103.0(3) . . . . ?
C5A C4A C11A C12A -52.6(4) . . . . ?
Si1A C4A C11A C12A 79.8(3) . . . . ?
C16A C11A C12A C13A -2.9(4) . . . . ?
C4A C11A C12A C13A 174.4(3) . . . . ?
C11A C12A C13A C14A 1.8(5) . . . . ?
C12A C13A C14A C15A 0.6(5) . . . . ?
C13A C14A C15A C16A -1.7(5) . . . . ?
C12A C11A C16A C15A 1.8(4) . . . . ?
C4A C11A C16A C15A -175.6(3) . . . . ?
C14A C15A C16A C11A 0.5(5) . . . . ?
N1A C5A C21A C22A 1.7(3) . . . . ?
C6A C5A C21A C22A -114.3(3) . . . . ?
C4A C5A C21A C22A 123.8(3) . . . . ?
N1A C5A C21A C26A -172.6(3) . . . . ?
C6A C5A C21A C26A 71.4(3) . . . . ?
C4A C5A C21A C26A -50.5(4) . . . . ?
C26A C21A C22A C23A 1.6(4) . . . . ?
C5A C21A C22A C23A -173.1(3) . . . . ?
C26A C21A C22A S1A 177.3(2) . . . . ?
C5A C21A C22A S1A 2.6(3) . . . . ?
O3A S1A C22A C21A 110.3(2) . . . . ?
O4A S1A C22A C21A -118.5(2) . . . . ?
N1A S1A C22A C21A -5.1(2) . . . . ?
O3A S1A C22A C23A -74.2(3) . . . . ?
O4A S1A C22A C23A 57.1(3) . . . . ?
N1A S1A C22A C23A 170.4(3) . . . . ?
C21A C22A C23A C24A 0.1(4) . . . . ?
S1A C22A C23A C24A -174.9(2) . . . . ?
C22A C23A C24A C25A -1.4(4) . . . . ?
C23A C24A C25A C26A 1.1(5) . . . . ?
C22A C21A C26A C25A -1.9(4) . . . . ?
C5A C21A C26A C25A 172.1(3) . . . . ?
C24A C25A C26A C21A 0.6(4) . . . . ?
O3B S1B N1B C5B -115.4(2) . . . . ?
O4B S1B N1B C5B 114.6(2) . . . . ?
C26B S1B N1B C5B 1.7(2) . . . . ?
S1B N1B C5B C21B -2.3(3) . . . . ?
S1B N1B C5B C6B 113.9(2) . . . . ?
S1B N1B C5B C4B -125.5(2) . . . . ?
C11B C4B C5B N1B 71.4(3) . . . . ?
Si1B C4B C5B N1B -59.0(3) . . . . ?
C11B C4B C5B C21B -47.6(3) . . . . ?
Si1B C4B C5B C21B -178.01(19) . . . . ?
C11B C4B C5B C6B -170.3(2) . . . . ?
Si1B C4B C5B C6B 59.3(3) . . . . ?
C7B O1B C6B O2B 0.5(4) . . . . ?
C7B O1B C6B C5B -178.7(3) . . . . ?
N1B C5B C6B O2B 3.0(4) . . . . ?
C21B C5B C6B O2B 116.8(3) . . . . ?
C4B C5B C6B O2B -118.4(3) . . . . ?
N1B C5B C6B O1B -177.8(2) . . . . ?
C21B C5B C6B O1B -64.0(3) . . . . ?
C4B C5B C6B O1B 60.8(3) . . . . ?
C5B C4B C11B C12B 115.3(3) . . . . ?
Si1B C4B C11B C12B -111.0(3) . . . . ?
C5B C4B C11B C16B -65.3(4) . . . . ?
Si1B C4B C11B C16B 68.4(3) . . . . ?
C16B C11B C12B C13B 0.0(5) . . . . ?
C4B C11B C12B C13B 179.4(3) . . . . ?
C11B C12B C13B C14B 0.9(5) . . . . ?
C12B C13B C14B C15B -0.6(6) . . . . ?
C13B C14B C15B C16B -0.6(6) . . . . ?
C14B C15B C16B C11B 1.5(5) . . . . ?
C12B C11B C16B C15B -1.2(5) . . . . ?
C4B C11B C16B C15B 179.4(3) . . . . ?
N1B C5B C21B C26B 2.0(3) . . . . ?
C6B C5B C21B C26B -112.4(3) . . . . ?
C4B C5B C21B C26B 124.4(3) . . . . ?
N1B C5B C21B C22B -176.5(3) . . . . ?
C6B C5B C21B C22B 69.1(4) . . . . ?
C4B C5B C21B C22B -54.1(4) . . . . ?
C26B C21B C22B C23B 1.3(4) . . . . ?
C5B C21B C22B C23B 179.8(3) . . . . ?
C21B C22B C23B C24B -1.4(5) . . . . ?
C22B C23B C24B C25B 0.0(5) . . . . ?
C23B C24B C25B C26B 1.4(5) . . . . ?
C22B C21B C26B C25B 0.1(4) . . . . ?
C5B C21B C26B C25B -178.6(3) . . . . ?
C22B C21B C26B S1B 177.8(2) . . . . ?
C5B C21B C26B S1B -0.9(3) . . . . ?
C24B C25B C26B C21B -1.4(5) . . . . ?
C24B C25B C26B S1B -178.8(2) . . . . ?
O3B S1B C26B C21B 113.3(2) . . . . ?
O4B S1B C26B C21B -114.7(2) . . . . ?
N1B S1B C26B C21B -0.4(2) . . . . ?
O3B S1B C26B C25B -69.0(3) . . . . ?
O4B S1B C26B C25B 63.0(3) . . . . ?
N1B S1B C26B C25B 177.2(3) . . . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.040


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
