# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3l
_database_code_depnum_ccdc_archive 'CCDC 1892167'
loop_
_audit_author_name
_audit_author_address
'Chong-Dao Lu'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H45 N O3 S Si'
_chemical_formula_sum            'C25 H45 N O3 S Si'
_chemical_formula_weight         467.78
_chemical_absolute_configuration syn
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.328(5)
_cell_length_b                   12.879(6)
_cell_length_c                   10.995(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.809(7)
_cell_angle_gamma                90
_cell_volume                     1452.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1104
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.297
_cell_measurement_theta_min      2.539
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0583 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.9461.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8972
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                2905
_reflns_number_total             6082
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6082
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      0.973
_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)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C21A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
4.a Riding coordinates:
 N1(H1), C19(H19A,H19B,H19C), C2(H2A,H2B,H2C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C20A(H20D,H20E,H20F), C19A(H19D,H19E,H19F), C21A(H21D,H21E,H21F)
4.b Ternary CH refined with riding coordinates:
 C10(H10)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C17(H17), C16(H16)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C8(H8A,H8B,
 H8C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.40869(18) 0.46430(12) 0.91314(15) 0.0796(6) Uani 1 1 d . . . . .
Si1 Si 0.56283(16) 0.59624(14) 0.49794(17) 0.0723(5) Uani 1 1 d . . . . .
O3 O 0.4586(3) 0.5292(3) 0.5682(3) 0.0573(10) Uani 1 1 d . . . . .
O2 O 0.1529(4) 0.4831(3) 0.6972(4) 0.0781(12) Uani 1 1 d . . . . .
O1 O 0.5207(6) 0.5369(4) 0.9315(5) 0.128(2) Uani 1 1 d . . . . .
N1 N 0.3750(4) 0.4398(3) 0.7630(4) 0.0621(12) Uani 1 1 d . . . . .
H1 H 0.355117 0.375674 0.749507 0.075 Uiso 1 1 d R . . . .
C19 C 0.0493(15) 0.6188(11) 0.0217(10) 0.155(6) Uani 0.863(15) 1 d . U P A 1
H19A H 0.021635 0.686739 0.043674 0.233 Uiso 0.863(15) 1 d R . P A 1
H19B H 0.013545 0.603460 -0.060946 0.233 Uiso 0.863(15) 1 d R . P A 1
H19C H 0.142735 0.616729 0.028054 0.233 Uiso 0.863(15) 1 d R . P A 1
C1 C 0.2840(5) 0.5076(4) 0.6950(5) 0.0576(14) Uani 1 1 d . . . . .
C3 C 0.3271(5) 0.5542(4) 0.5798(5) 0.0530(13) Uani 1 1 d . . . . .
C10 C 0.3082(5) 0.6222(4) 0.6892(5) 0.0625(15) Uani 1 1 d . . . . .
H10 H 0.390688 0.643433 0.735947 0.075 Uiso 1 1 calc R . . . .
C12 C 0.2412(5) 0.5524(4) 0.4610(5) 0.0541(13) Uani 1 1 d . . . . .
C15 C 0.0922(5) 0.5417(5) 0.2284(5) 0.0656(16) Uani 1 1 d . . . . .
C13 C 0.1827(6) 0.6392(5) 0.4068(6) 0.0744(18) Uani 1 1 d . . . . .
H13 H 0.191337 0.702741 0.447147 0.089 Uiso 1 1 calc R . . . .
C14 C 0.1112(6) 0.6328(5) 0.2927(6) 0.0812(19) Uani 1 1 d . . . . .
H14 H 0.074057 0.693160 0.257723 0.097 Uiso 1 1 calc R . . . .
C17 C 0.2240(6) 0.4616(6) 0.3973(6) 0.0848(19) Uani 1 1 d . . . . .
H17 H 0.263425 0.401569 0.430985 0.102 Uiso 1 1 calc R . . . .
C18 C 0.0080(6) 0.5377(6) 0.1039(6) 0.0795(19) Uani 1 1 d . U . . .
C22 C 0.4732(7) 0.3376(5) 0.9611(6) 0.0771(19) Uani 1 1 d . . . . .
C16 C 0.1496(7) 0.4558(6) 0.2838(6) 0.089(2) Uani 1 1 d . . . . .
H16 H 0.138727 0.391896 0.244515 0.107 Uiso 1 1 calc R . . . .
C11 C 0.2003(6) 0.6995(5) 0.6966(6) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.123817 0.677235 0.645030 0.126 Uiso 1 1 calc GR . . . .
H11B H 0.227099 0.766256 0.669799 0.126 Uiso 1 1 calc GR . . . .
H11C H 0.181060 0.704408 0.779723 0.126 Uiso 1 1 calc GR . . . .
C2 C 0.1203(7) 0.3805(6) 0.6657(9) 0.107(3) Uani 1 1 d . . . . .
H2A H 0.049024 0.379935 0.601203 0.161 Uiso 1 1 d R . . . .
H2B H 0.095144 0.344805 0.735913 0.161 Uiso 1 1 d R . . . .
H2C H 0.194204 0.346255 0.638353 0.161 Uiso 1 1 d R . . . .
C4 C 0.7243(6) 0.5684(6) 0.5808(9) 0.099(3) Uani 1 1 d . . . . .
C23 C 0.5879(7) 0.3081(7) 0.8993(8) 0.120(3) Uani 1 1 d . . . . .
H23A H 0.559588 0.288270 0.816260 0.181 Uiso 1 1 calc GR . . . .
H23B H 0.632135 0.250727 0.941884 0.181 Uiso 1 1 calc GR . . . .
H23C H 0.646374 0.366071 0.899897 0.181 Uiso 1 1 calc GR . . . .
C24 C 0.3613(8) 0.2605(6) 0.9383(8) 0.114(3) Uani 1 1 d . . . . .
H24A H 0.290268 0.282918 0.980796 0.171 Uiso 1 1 calc GR . . . .
H24B H 0.390293 0.193237 0.967645 0.171 Uiso 1 1 calc GR . . . .
H24C H 0.332866 0.256784 0.852073 0.171 Uiso 1 1 calc GR . . . .
C20 C 0.0171(13) 0.4324(10) 0.0393(10) 0.127(5) Uani 0.863(15) 1 d . U P A 1
H20A H -0.031080 0.435499 -0.040835 0.190 Uiso 0.863(15) 1 d R . P A 1
H20B H -0.019080 0.379489 0.086585 0.190 Uiso 0.863(15) 1 d R . P A 1
H20C H 0.106700 0.416459 0.032105 0.190 Uiso 0.863(15) 1 d R . P A 1
C8 C 0.5523(10) 0.5462(9) 0.3400(8) 0.148(4) Uani 1 1 d . . . . .
H8A H 0.578145 0.474565 0.341669 0.221 Uiso 1 1 calc GR . . . .
H8B H 0.609112 0.585699 0.294630 0.221 Uiso 1 1 calc GR . . . .
H8C H 0.464218 0.552283 0.301586 0.221 Uiso 1 1 calc GR . . . .
C25 C 0.5126(10) 0.3515(8) 1.1003(7) 0.124(3) Uani 1 1 d . . . . .
H25A H 0.580695 0.402338 1.113738 0.186 Uiso 1 1 calc GR . . . .
H25B H 0.543124 0.286447 1.135500 0.186 Uiso 1 1 calc GR . . . .
H25C H 0.438331 0.374232 1.138053 0.186 Uiso 1 1 calc GR . . . .
C9 C 0.5219(8) 0.7346(6) 0.4919(10) 0.114(3) Uani 1 1 d . . . . .
H9A H 0.433080 0.743298 0.456287 0.171 Uiso 1 1 calc GR . . . .
H9B H 0.578704 0.770404 0.442964 0.171 Uiso 1 1 calc GR . . . .
H9C H 0.532330 0.762740 0.573364 0.171 Uiso 1 1 calc GR . . . .
C5 C 0.7437(8) 0.4519(8) 0.5982(13) 0.169(5) Uani 1 1 d . . . . .
H5A H 0.672251 0.423420 0.635674 0.253 Uiso 1 1 calc GR . . . .
H5B H 0.823798 0.439217 0.649866 0.253 Uiso 1 1 calc GR . . . .
H5C H 0.747453 0.419589 0.519996 0.253 Uiso 1 1 calc GR . . . .
C6 C 0.8326(7) 0.6133(9) 0.5124(9) 0.147(4) Uani 1 1 d . . . . .
H6A H 0.803260 0.615837 0.426256 0.220 Uiso 1 1 calc GR . . . .
H6B H 0.908605 0.569972 0.526240 0.220 Uiso 1 1 calc GR . . . .
H6C H 0.853848 0.682106 0.541787 0.220 Uiso 1 1 calc GR . . . .
C21 C -0.1335(9) 0.5467(15) 0.1267(11) 0.136(5) Uani 0.863(15) 1 d . U P A 1
H21A H -0.142530 0.607965 0.174734 0.204 Uiso 0.863(15) 1 d R . P A 1
H21B H -0.160760 0.487135 0.169524 0.204 Uiso 0.863(15) 1 d R . P A 1
H21C H -0.186720 0.553185 0.049334 0.204 Uiso 0.863(15) 1 d R . P A 1
C7 C 0.7321(10) 0.6196(12) 0.7095(9) 0.173(5) Uani 1 1 d . . . . .
H7A H 0.725691 0.693666 0.700658 0.260 Uiso 1 1 calc GR . . . .
H7B H 0.813724 0.602104 0.756121 0.260 Uiso 1 1 calc GR . . . .
H7C H 0.661692 0.594743 0.751319 0.260 Uiso 1 1 calc GR . . . .
C20A C -0.110(8) 0.468(7) 0.119(8) 0.13(3) Uani 0.137(15) 1 d . U P A 2
H20D H -0.157515 0.509677 0.171144 0.195 Uiso 0.137(15) 1 d R . P A 2
H20E H -0.088525 0.402547 0.157744 0.195 Uiso 0.137(15) 1 d R . P A 2
H20F H -0.162704 0.456807 0.042224 0.195 Uiso 0.137(15) 1 d R . P A 2
C19A C 0.096(4) 0.503(4) 0.011(4) 0.063(15) Uani 0.137(15) 1 d . U P A 2
H19D H 0.046991 0.501218 -0.068721 0.094 Uiso 0.137(15) 1 d R . P A 2
H19E H 0.126691 0.434848 0.033749 0.094 Uiso 0.137(15) 1 d R . P A 2
H19F H 0.169011 0.549228 0.009779 0.094 Uiso 0.137(15) 1 d R . P A 2
C21A C -0.068(9) 0.649(7) 0.090(8) 0.15(3) Uani 0.137(15) 1 d . U P A 2
H21D H 0.007391 0.697686 0.085483 0.220 Uiso 0.137(15) 1 d R . P A 2
H21E H -0.122749 0.684066 0.144073 0.220 Uiso 0.137(15) 1 d R . P A 2
H21F H -0.109489 0.636546 0.014873 0.220 Uiso 0.137(15) 1 d R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.482(5) . ?
S1 N1 1.676(5) . ?
S1 C22 1.817(7) . ?
Si1 O3 1.643(4) . ?
Si1 C4 1.838(7) . ?
Si1 C8 1.843(9) . ?
Si1 C9 1.831(8) . ?
O3 C3 1.416(6) . ?
O2 C1 1.393(6) . ?
O2 C2 1.397(8) . ?
N1 C1 1.428(6) . ?
C19 C18 1.477(13) . ?
C1 C3 1.515(8) . ?
C1 C10 1.500(8) . ?
C3 C10 1.520(7) . ?
C3 C12 1.489(7) . ?
C10 C11 1.504(8) . ?
C12 C13 1.372(7) . ?
C12 C17 1.365(8) . ?
C15 C14 1.371(9) . ?
C15 C18 1.533(8) . ?
C15 C16 1.364(8) . ?
C13 C14 1.381(8) . ?
C17 C16 1.388(9) . ?
C18 C20 1.539(12) . ?
C18 C21 1.516(12) . ?
C18 C20A 1.54(8) . ?
C18 C19A 1.51(4) . ?
C18 C21A 1.64(8) . ?
C22 C23 1.484(10) . ?
C22 C24 1.521(10) . ?
C22 C25 1.547(10) . ?
C4 C5 1.523(12) . ?
C4 C6 1.534(10) . ?
C4 C7 1.555(12) . ?

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
O1 S1 N1 108.7(3) . . ?
O1 S1 C22 105.9(3) . . ?
N1 S1 C22 98.2(3) . . ?
O3 Si1 C4 105.7(3) . . ?
O3 Si1 C8 106.9(3) . . ?
O3 Si1 C9 111.5(3) . . ?
C4 Si1 C8 110.3(5) . . ?
C9 Si1 C4 113.6(4) . . ?
C9 Si1 C8 108.6(5) . . ?
C3 O3 Si1 127.7(3) . . ?
C1 O2 C2 114.6(5) . . ?
C1 N1 S1 116.6(4) . . ?
O2 C1 N1 115.7(5) . . ?
O2 C1 C3 119.1(5) . . ?
O2 C1 C10 113.0(4) . . ?
N1 C1 C3 116.1(4) . . ?
N1 C1 C10 121.4(5) . . ?
C10 C1 C3 60.5(4) . . ?
O3 C3 C1 111.4(4) . . ?
O3 C3 C10 114.6(4) . . ?
O3 C3 C12 113.3(4) . . ?
C1 C3 C10 59.2(4) . . ?
C12 C3 C1 121.6(4) . . ?
C12 C3 C10 125.7(4) . . ?
C1 C10 C3 60.2(4) . . ?
C1 C10 C11 121.4(5) . . ?
C11 C10 C3 126.2(5) . . ?
C13 C12 C3 123.7(5) . . ?
C17 C12 C3 119.4(5) . . ?
C17 C12 C13 116.8(5) . . ?
C14 C15 C18 121.4(6) . . ?
C16 C15 C14 115.8(5) . . ?
C16 C15 C18 122.8(6) . . ?
C12 C13 C14 120.4(6) . . ?
C15 C14 C13 123.2(6) . . ?
C12 C17 C16 122.2(6) . . ?
C19 C18 C15 110.4(7) . . ?
C19 C18 C20 107.6(9) . . ?
C19 C18 C21 113.6(10) . . ?
C15 C18 C20 112.5(6) . . ?
C15 C18 C20A 107(3) . . ?
C15 C18 C21A 106(3) . . ?
C21 C18 C15 107.8(6) . . ?
C21 C18 C20 104.9(9) . . ?
C20A C18 C21A 98(4) . . ?
C19A C18 C15 106.9(18) . . ?
C19A C18 C20A 117(4) . . ?
C19A C18 C21A 121(4) . . ?
C23 C22 S1 112.5(5) . . ?
C23 C22 C24 112.9(7) . . ?
C23 C22 C25 110.6(6) . . ?
C24 C22 S1 107.0(5) . . ?
C24 C22 C25 110.1(7) . . ?
C25 C22 S1 103.2(5) . . ?
C15 C16 C17 121.5(6) . . ?
C5 C4 Si1 110.7(6) . . ?
C5 C4 C6 109.9(8) . . ?
C5 C4 C7 108.2(9) . . ?
C6 C4 Si1 110.8(6) . . ?
C6 C4 C7 108.9(8) . . ?
C7 C4 Si1 108.3(6) . . ?

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
S1 N1 C1 O2 -84.3(5) . . . . ?
S1 N1 C1 C3 128.9(4) . . . . ?
S1 N1 C1 C10 59.0(7) . . . . ?
Si1 O3 C3 C1 -152.3(4) . . . . ?
Si1 O3 C3 C10 -87.4(5) . . . . ?
Si1 O3 C3 C12 66.3(6) . . . . ?
O3 Si1 C4 C5 49.2(8) . . . . ?
O3 Si1 C4 C6 171.3(7) . . . . ?
O3 Si1 C4 C7 -69.2(7) . . . . ?
O3 C3 C10 C1 -101.2(5) . . . . ?
O3 C3 C10 C11 149.8(5) . . . . ?
O3 C3 C12 C13 -113.4(6) . . . . ?
O3 C3 C12 C17 62.7(7) . . . . ?
O2 C1 C3 O3 -151.8(5) . . . . ?
O2 C1 C3 C10 101.5(5) . . . . ?
O2 C1 C3 C12 -14.1(8) . . . . ?
O2 C1 C10 C3 -111.5(5) . . . . ?
O2 C1 C10 C11 5.1(8) . . . . ?
O1 S1 N1 C1 -89.8(5) . . . . ?
O1 S1 C22 C23 -53.1(6) . . . . ?
O1 S1 C22 C24 -177.7(6) . . . . ?
O1 S1 C22 C25 66.1(6) . . . . ?
N1 S1 C22 C23 59.1(6) . . . . ?
N1 S1 C22 C24 -65.5(6) . . . . ?
N1 S1 C22 C25 178.3(5) . . . . ?
N1 C1 C3 O3 -6.3(6) . . . . ?
N1 C1 C3 C10 -112.9(5) . . . . ?
N1 C1 C3 C12 131.5(5) . . . . ?
N1 C1 C10 C3 104.3(6) . . . . ?
N1 C1 C10 C11 -139.2(6) . . . . ?
C1 C3 C10 C11 -109.0(6) . . . . ?
C1 C3 C12 C13 109.6(7) . . . . ?
C1 C3 C12 C17 -74.3(7) . . . . ?
C3 C1 C10 C11 116.6(6) . . . . ?
C3 C12 C13 C14 175.8(6) . . . . ?
C3 C12 C17 C16 -177.3(6) . . . . ?
C10 C1 C3 O3 106.7(5) . . . . ?
C10 C1 C3 C12 -115.6(6) . . . . ?
C10 C3 C12 C13 36.8(9) . . . . ?
C10 C3 C12 C17 -147.0(6) . . . . ?
C12 C3 C10 C1 108.8(6) . . . . ?
C12 C3 C10 C11 -0.1(9) . . . . ?
C12 C13 C14 C15 1.2(11) . . . . ?
C12 C17 C16 C15 1.6(12) . . . . ?
C13 C12 C17 C16 -0.9(10) . . . . ?
C14 C15 C18 C19 50.9(11) . . . . ?
C14 C15 C18 C20 171.1(9) . . . . ?
C14 C15 C18 C21 -73.7(11) . . . . ?
C14 C15 C18 C20A -116(4) . . . . ?
C14 C15 C18 C19A 118(2) . . . . ?
C14 C15 C18 C21A -12(4) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C17 C12 C13 C14 -0.4(10) . . . . ?
C18 C15 C14 C13 177.8(6) . . . . ?
C18 C15 C16 C17 -179.2(6) . . . . ?
C22 S1 N1 C1 160.3(4) . . . . ?
C16 C15 C14 C13 -0.5(10) . . . . ?
C16 C15 C18 C19 -130.9(10) . . . . ?
C16 C15 C18 C20 -10.7(12) . . . . ?
C16 C15 C18 C21 104.5(11) . . . . ?
C16 C15 C18 C20A 62(4) . . . . ?
C16 C15 C18 C19A -64(2) . . . . ?
C16 C15 C18 C21A 167(4) . . . . ?
C2 O2 C1 N1 -52.0(8) . . . . ?
C2 O2 C1 C3 93.7(7) . . . . ?
C2 O2 C1 C10 161.7(6) . . . . ?
C4 Si1 O3 C3 149.7(5) . . . . ?
C8 Si1 O3 C3 -92.7(6) . . . . ?
C8 Si1 C4 C5 -66.0(8) . . . . ?
C8 Si1 C4 C6 56.1(8) . . . . ?
C8 Si1 C4 C7 175.5(7) . . . . ?
C9 Si1 O3 C3 25.8(6) . . . . ?
C9 Si1 C4 C5 171.8(8) . . . . ?
C9 Si1 C4 C6 -66.1(8) . . . . ?
C9 Si1 C4 C7 53.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5k
_database_code_depnum_ccdc_archive 'CCDC 1892168'
loop_
_audit_author_name
_audit_author_address
'Chong-Dao Lu'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H39 N O3 S Si'
_chemical_formula_sum            'C22 H39 N O3 S Si'
_chemical_formula_weight         425.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   7.182(8)
_cell_length_b                   9.354(10)
_cell_length_c                   10.768(11)
_cell_angle_alpha                108.471(14)
_cell_angle_beta                 90.746(16)
_cell_angle_gamma                107.794(15)
_cell_volume                     648.5(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    420
_cell_measurement_theta_min      2.4289
_cell_measurement_theta_max      17.7120

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7257
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0641 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.8333.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3280
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.602
_diffrn_reflns_point_group_measured_fraction_full 0.602
_reflns_number_total             2752
_reflns_number_gt                1518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.229
_reflns_Friedel_fraction_max     0.224
_reflns_Friedel_fraction_full    0.224

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0123P)²+0.5712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(19)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         2752
_refine_ls_number_parameters     264
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.006
_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
S1 S 0.4679(2) 0.23952(18) 0.21054(14) 0.0903(5) Uani 1 1 d . U . . .
Si1 Si 0.6052(2) 0.81647(16) 0.55550(15) 0.0710(5) Uani 1 1 d . U . . .
O1 O 0.5859(4) 0.6264(3) 0.5243(3) 0.0628(9) Uani 1 1 d . U . . .
O2 O 0.1378(5) 0.4238(4) 0.4325(3) 0.0732(11) Uani 1 1 d . . . . .
O3 O 0.6128(6) 0.3648(6) 0.1710(4) 0.1323(12) Uani 1 1 d . U . . .
N1 N 0.2805(6) 0.3083(4) 0.2649(4) 0.0666(14) Uani 1 1 d . . . . .
C11 C 0.2776(7) 0.3616(5) 0.3861(5) 0.0560(15) Uani 1 1 d . . . . .
C8 C 0.4891(7) 0.5281(5) 0.5984(4) 0.0542(15) Uani 1 1 d . . . . .
H8 H 0.3805 0.5627 0.6366 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6284(7) 0.5345(5) 0.7052(4) 0.0556(15) Uani 1 1 d . . . . .
C9 C 0.4081(7) 0.3620(5) 0.4987(4) 0.0608(15) Uani 1 1 d . . . . .
H9 H 0.5183 0.3280 0.4630 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5765(8) 0.5495(6) 0.8308(4) 0.0741(19) Uani 1 1 d . . . . .
H1 H 0.4572 0.5648 0.8517 0.089 Uiso 1 1 calc R U . . .
C3 C 0.8762(7) 0.5255(5) 0.9028(5) 0.0679(17) Uani 1 1 d . . . . .
C5 C 0.8106(8) 0.5218(6) 0.6816(5) 0.0781(19) Uani 1 1 d . . . . .
H5 H 0.8533 0.5163 0.5996 0.094 Uiso 1 1 calc R U . . .
C4 C 0.9308(8) 0.5173(6) 0.7811(5) 0.0831(19) Uani 1 1 d . . . . .
H4 H 1.0541 0.5083 0.7638 0.100 Uiso 1 1 calc R U . . .
C2 C 0.6998(8) 0.5420(5) 0.9241(5) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.6590 0.5486 1.0068 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6625(8) 0.8474(6) 0.3958(5) 0.0789(19) Uani 1 1 d . . . . .
C0AA C -0.0059(7) 0.4262(6) 0.3384(5) 0.0843(19) Uani 1 1 d . . . . .
H0AA H -0.0171 0.3430 0.2560 0.126 Uiso 1 1 calc R U . . .
H0AB H 0.0355 0.5276 0.3251 0.126 Uiso 1 1 calc R U . . .
H0AC H -0.1314 0.4098 0.3715 0.126 Uiso 1 1 calc R U . . .
C19 C 0.4907(9) 0.7570(6) 0.2921(6) 0.104(2) Uani 1 1 d . . . . .
H19A H 0.4401 0.6489 0.2909 0.156 Uiso 1 1 calc R U . . .
H19B H 0.5312 0.7579 0.2077 0.156 Uiso 1 1 calc R U . . .
H19C H 0.3898 0.8058 0.3108 0.156 Uiso 1 1 calc R U . . .
C16 C 0.3694(8) 0.8443(6) 0.5995(6) 0.095(2) Uani 1 1 d . . . . .
H16A H 0.2688 0.7807 0.5264 0.142 Uiso 1 1 calc R U . . .
H16B H 0.3814 0.9546 0.6204 0.142 Uiso 1 1 calc R U . . .
H16C H 0.3348 0.8121 0.6746 0.142 Uiso 1 1 calc R U . . .
C13 C 0.2652(10) 0.1659(7) -0.0272(6) 0.124(3) Uani 1 1 d . . . . .
H13A H 0.1937 0.2337 0.0194 0.186 Uiso 1 1 calc R U . . .
H13B H 0.1833 0.0862 -0.1045 0.186 Uiso 1 1 calc R U . . .
H13C H 0.3811 0.2287 -0.0526 0.186 Uiso 1 1 calc R U . . .
C21 C 0.7121(9) 1.0325(5) 0.4183(6) 0.108(2) Uani 1 1 d . . . . .
H21A H 0.5919 1.0576 0.4200 0.162 Uiso 1 1 calc R U . . .
H21B H 0.7800 1.0574 0.3478 0.162 Uiso 1 1 calc R U . . .
H21C H 0.7941 1.0941 0.5007 0.162 Uiso 1 1 calc R U . . .
C20 C 0.8429(9) 0.8058(6) 0.3544(6) 0.112(3) Uani 1 1 d . . . . .
H20A H 0.9542 0.8759 0.4183 0.168 Uiso 1 1 calc R U . . .
H20B H 0.8664 0.8172 0.2699 0.168 Uiso 1 1 calc R U . . .
H20C H 0.8239 0.6976 0.3484 0.168 Uiso 1 1 calc R U . . .
C17 C 0.8065(10) 0.9409(7) 0.6884(6) 0.128(3) Uani 1 1 d . . . . .
H17A H 0.7735 0.9191 0.7681 0.191 Uiso 1 1 calc R U . . .
H17B H 0.8266 1.0514 0.7021 0.191 Uiso 1 1 calc R U . . .
H17C H 0.9250 0.9175 0.6647 0.191 Uiso 1 1 calc R U . . .
C10 C 0.2873(8) 0.2423(5) 0.5638(5) 0.084(2) Uani 1 1 d . . . . .
H10A H 0.1915 0.2830 0.6108 0.126 Uiso 1 1 calc R U . . .
H10B H 0.3745 0.2285 0.6241 0.126 Uiso 1 1 calc R U . . .
H10C H 0.2215 0.1415 0.4967 0.126 Uiso 1 1 calc R U . . .
C12 C 0.3229(10) 0.0880(7) 0.0589(6) 0.106(3) Uani 1 1 d . . . . .
C7 C 1.0091(9) 0.5194(7) 1.0130(6) 0.120(2) Uani 1 1 d . . . . .
H7A H 1.0999 0.4659 0.9746 0.180 Uiso 1 1 calc R U . . .
H7B H 0.9292 0.4625 1.0641 0.180 Uiso 1 1 calc R U . . .
H7C H 1.0811 0.6260 1.0692 0.180 Uiso 1 1 calc R U . . .
C15 C 0.1499(14) -0.0221(8) 0.0946(8) 0.192(5) Uani 1 1 d . . . . .
H15A H 0.1903 -0.0440 0.1701 0.288 Uiso 1 1 calc R U . . .
H15B H 0.0988 -0.1200 0.0217 0.288 Uiso 1 1 calc R U . . .
H15C H 0.0496 0.0271 0.1151 0.288 Uiso 1 1 calc R U . . .
C14 C 0.4646(13) -0.0021(9) -0.0067(8) 0.182(4) Uani 1 1 d . . . . .
H14A H 0.5735 0.0697 -0.0305 0.273 Uiso 1 1 calc R U . . .
H14B H 0.3952 -0.0892 -0.0844 0.273 Uiso 1 1 calc R U . . .
H14C H 0.5126 -0.0423 0.0542 0.273 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
S1 O3 1.490(5) . ?
S1 N1 1.697(5) . ?
S1 C12 1.830(5) . ?
Si1 O1 1.662(4) . ?
Si1 C17 1.832(6) . ?
Si1 C16 1.836(7) . ?
Si1 C18 1.863(6) . ?
O1 C8 1.433(5) . ?
O2 C11 1.335(6) . ?
O2 C0AA 1.447(6) . ?
N1 C11 1.243(6) . ?
C11 C9 1.522(7) . ?
C8 C6 1.489(6) . ?
C8 C9 1.510(5) . ?
C8 H8 0.9800 . ?
C6 C5 1.369(7) . ?
C6 C1 1.383(7) . ?
C9 C10 1.554(7) . ?
C9 H9 0.9800 . ?
C1 C2 1.363(7) . ?
C1 H1 0.9300 . ?
C3 C2 1.337(8) . ?
C3 C4 1.358(8) . ?
C3 C7 1.539(8) . ?
C5 C4 1.387(7) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C18 C19 1.488(7) . ?
C18 C20 1.498(9) . ?
C18 C21 1.594(7) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 C12 1.471(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C15 1.494(10) . ?
C12 C14 1.552(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
O3 S1 N1 107.6(3) . . ?
O3 S1 C12 107.0(3) . . ?
N1 S1 C12 95.0(3) . . ?
O1 Si1 C17 108.7(2) . . ?
O1 Si1 C16 109.3(2) . . ?
C17 Si1 C16 111.8(3) . . ?
O1 Si1 C18 103.0(2) . . ?
C17 Si1 C18 111.9(3) . . ?
C16 Si1 C18 111.6(3) . . ?
C8 O1 Si1 125.9(3) . . ?
C11 O2 C0AA 118.1(4) . . ?
C11 N1 S1 117.9(4) . . ?
N1 C11 O2 119.5(4) . . ?
N1 C11 C9 129.9(5) . . ?
O2 C11 C9 110.5(4) . . ?
O1 C8 C6 111.5(4) . . ?
O1 C8 C9 105.0(3) . . ?
C6 C8 C9 111.3(4) . . ?
O1 C8 H8 109.7 . . ?
C6 C8 H8 109.7 . . ?
C9 C8 H8 109.7 . . ?
C5 C6 C1 117.7(5) . . ?
C5 C6 C8 121.1(4) . . ?
C1 C6 C8 121.2(5) . . ?
C8 C9 C11 110.0(4) . . ?
C8 C9 C10 111.0(4) . . ?
C11 C9 C10 109.5(4) . . ?
C8 C9 H9 108.8 . . ?
C11 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C2 C1 C6 120.2(5) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C2 C3 C4 116.5(5) . . ?
C2 C3 C7 120.7(5) . . ?
C4 C3 C7 122.8(5) . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C3 C4 C5 122.8(6) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C3 C2 C1 123.3(5) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
C19 C18 C20 111.8(5) . . ?
C19 C18 C21 108.2(5) . . ?
C20 C18 C21 106.9(5) . . ?
C19 C18 Si1 111.2(4) . . ?
C20 C18 Si1 110.6(4) . . ?
C21 C18 Si1 107.8(4) . . ?
O2 C0AA H0AA 109.5 . . ?
O2 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
O2 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 C15 112.8(7) . . ?
C13 C12 C14 110.2(6) . . ?
C15 C12 C14 110.5(6) . . ?
C13 C12 S1 109.6(4) . . ?
C15 C12 S1 108.7(5) . . ?
C14 C12 S1 104.7(5) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
C17 Si1 O1 C8 80.4(4) . . . . ?
C16 Si1 O1 C8 -41.9(4) . . . . ?
C18 Si1 O1 C8 -160.7(3) . . . . ?
O3 S1 N1 C11 -101.7(4) . . . . ?
C12 S1 N1 C11 148.8(4) . . . . ?
S1 N1 C11 O2 176.7(3) . . . . ?
S1 N1 C11 C9 -6.6(6) . . . . ?
C0AA O2 C11 N1 0.0(6) . . . . ?
C0AA O2 C11 C9 -177.2(4) . . . . ?
Si1 O1 C8 C6 -91.3(4) . . . . ?
Si1 O1 C8 C9 148.1(3) . . . . ?
O1 C8 C6 C5 -45.7(6) . . . . ?
C9 C8 C6 C5 71.1(6) . . . . ?
O1 C8 C6 C1 135.9(4) . . . . ?
C9 C8 C6 C1 -107.3(5) . . . . ?
O1 C8 C9 C11 -55.4(5) . . . . ?
C6 C8 C9 C11 -176.1(4) . . . . ?
O1 C8 C9 C10 -176.7(4) . . . . ?
C6 C8 C9 C10 62.6(5) . . . . ?
N1 C11 C9 C8 129.0(5) . . . . ?
O2 C11 C9 C8 -54.2(5) . . . . ?
N1 C11 C9 C10 -108.8(6) . . . . ?
O2 C11 C9 C10 68.0(5) . . . . ?
C5 C6 C1 C2 -3.9(7) . . . . ?
C8 C6 C1 C2 174.6(4) . . . . ?
C1 C6 C5 C4 2.9(7) . . . . ?
C8 C6 C5 C4 -175.6(4) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C7 C3 C4 C5 179.6(5) . . . . ?
C6 C5 C4 C3 -0.2(8) . . . . ?
C4 C3 C2 C1 0.4(7) . . . . ?
C7 C3 C2 C1 179.4(5) . . . . ?
C6 C1 C2 C3 2.3(8) . . . . ?
O1 Si1 C18 C19 68.6(4) . . . . ?
C17 Si1 C18 C19 -174.7(4) . . . . ?
C16 Si1 C18 C19 -48.5(5) . . . . ?
O1 Si1 C18 C20 -56.3(4) . . . . ?
C17 Si1 C18 C20 60.3(4) . . . . ?
C16 Si1 C18 C20 -173.5(3) . . . . ?
O1 Si1 C18 C21 -172.8(4) . . . . ?
C17 Si1 C18 C21 -56.2(5) . . . . ?
C16 Si1 C18 C21 70.0(4) . . . . ?
O3 S1 C12 C13 -44.8(6) . . . . ?
N1 S1 C12 C13 65.3(5) . . . . ?
O3 S1 C12 C15 -168.4(6) . . . . ?
N1 S1 C12 C15 -58.3(6) . . . . ?
O3 S1 C12 C14 73.4(5) . . . . ?
N1 S1 C12 C14 -176.5(5) . . . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1892169'
loop_
_audit_author_name
_audit_author_address
'Chong-Dao Lu'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2018-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H37 N O3 S Si, H2 O'
_chemical_formula_sum            'C21 H39 N O4 S Si'
_chemical_formula_weight         429.68
_chemical_absolute_configuration syn
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.2420(5)
_cell_length_b                   6.4724(3)
_cell_length_c                   14.3242(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.113(3)
_cell_angle_gamma                90
_cell_volume                     1226.86(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5986
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.6860
_cell_measurement_theta_min      3.0160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9985
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.924
_diffrn_reflns_theta_min         3.087
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     71.00  97.00   1.00    1.00    --   40.73-125.00-180.00   26
  2  ω     50.00  95.00   1.00    1.00    --  107.58 -95.00 -60.00   45
  3  ω     36.00 103.00   1.00    1.00    --  107.58 -61.00-180.00   67
  4  ω     74.00 174.00   1.00    1.00    --  107.58  15.00-120.00  100
  5  ω     87.00 175.00   1.00    1.00    --  107.58  45.00 120.00   88
  6  ω     34.00 131.00   1.00    1.00    --  107.58 -30.00-150.00   97
  7  ω    -82.00 -57.00   1.00    1.00    --  -40.73-150.00 -11.00   25
  8  ω   -115.00 -20.00   1.00    1.00    --  -40.73 -38.00 -90.00   95
  9  ω   -109.00 -20.00   1.00    1.00    --  -40.73 -38.00   0.00   89
 10  ω    -35.00 -10.00   1.00    1.00    --  -41.23 125.00 150.00   25
 11  ω    -70.00 -44.00   1.00    1.00    --  -41.23 -77.00-150.00   26
 12  ω    -61.00  29.00   1.00    1.00    --  -41.23  38.00 -30.00   90
 13  ω     10.00  67.00   1.00    1.00    --   41.23  77.00-120.00   57
 14  ω     17.00  54.00   1.00    1.00    --   41.23  38.00 -30.00   37
 15  ω     75.00 101.00   1.00    1.00    --  107.58  77.00-150.00   26
 16  ω     80.00 106.00   1.00    1.00    --  107.58  61.00 -90.00   26
 17  ω    150.00 176.00   1.00    1.00    --  107.58  45.00 -30.00   26
 18  ω     78.00 104.00   1.00    1.00    --  107.58  61.00-180.00   26
 19  ω     78.00 104.00   1.00    1.00    --  107.58  61.00 -60.00   26
 20  ω     85.00 111.00   1.00    1.00    --  107.58  45.00 -90.00   26
 21  ω     75.00 100.00   1.00    1.00    --  107.58  77.00-120.00   25
 22  ω    108.00 133.00   1.00    1.00    --  107.58 -45.00 -30.00   25
 23  ω     75.00 101.00   1.00    1.00    --  107.58  77.00 -60.00   26
 24  ω     82.00 108.00   1.00    1.00    --  107.58  45.00 -60.00   26
 25  ω     79.00 104.00   1.00    1.00    --  107.58  61.00-150.00   25
 26  ω     75.00 101.00   1.00    1.00    --  107.58  77.00 -90.00   26
 27  ω     76.00 102.00   1.00    1.00    --  107.58  77.00-180.00   26
 28  ω     80.00 106.00   1.00    1.00    --  107.58  61.00 -30.00   26
 29  ω     82.00 108.00   1.00    1.00    --  107.58  45.00-150.00   26
 30  ω     78.00 104.00   1.00    1.00    --  107.58  61.00-120.00   26
 31  ω     86.00 112.00   1.00    1.00    --  107.58  45.00-120.00   26
 32  ω     35.00 104.00   1.00    1.00    --  107.58 -45.00 -30.00   69
 33  ω     83.00 108.00   1.00    1.00    --  107.58  30.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0196543000
_diffrn_orient_matrix_UB_12      -0.0092513000
_diffrn_orient_matrix_UB_13      -0.1052701000
_diffrn_orient_matrix_UB_21      -0.1110617000
_diffrn_orient_matrix_UB_22      -0.0614092000
_diffrn_orient_matrix_UB_23      -0.0203366000
_diffrn_orient_matrix_UB_31      -0.0287752000
_diffrn_orient_matrix_UB_32      0.2297651000
_diffrn_orient_matrix_UB_33      -0.0095977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                4516
_reflns_number_total             4600
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 1793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.027
_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)+(0.0583P)²+5.0391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Free rotating group:
 O1W(H1WA,H1WB)
2.c Ternary CH refined with riding coordinates:
 C2(H2)
2.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C9(H9), C7(H7), C8(H8)
2.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C4(H4A,H4B,
 H4C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C15(H15A,
 H15B,H15C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.79383(11) 0.5845(2) 0.88450(9) 0.0162(3) Uani 1 1 d . . . . .
Si02 Si 0.71918(11) 0.2159(3) 0.50974(11) 0.0143(4) Uani 1 1 d . . . . .
O1 O 0.7746(3) 0.2903(7) 0.6103(3) 0.0163(9) Uani 1 1 d . . . . .
O2 O 0.9208(3) 0.3681(7) 0.7352(3) 0.0189(9) Uani 1 1 d . . . . .
O3 O 0.8913(3) 0.6854(7) 0.9169(3) 0.0212(9) Uani 1 1 d . . . . .
O1W O 0.9239(3) 1.0795(8) 0.9922(3) 0.0269(10) Uani 1 1 d . . . . .
H1WA H 0.923753 0.970463 0.959168 0.040 Uiso 1 1 d G . . . .
H1WB H 0.982244 1.081695 1.019128 0.040 Uiso 1 1 d G . . . .
N1 N 0.8114(4) 0.3341(8) 0.8658(3) 0.0174(11) Uani 1 1 d . . . . .
H1 H 0.762357 0.261656 0.885987 0.021 Uiso 1 1 d R . . . .
C12 C 0.6020(4) 0.3704(10) 0.4828(5) 0.0197(13) Uani 1 1 d . . . . .
H12A H 0.548022 0.319961 0.519451 0.030 Uiso 1 1 calc GR . . . .
H12B H 0.583491 0.357340 0.417613 0.030 Uiso 1 1 calc GR . . . .
H12C H 0.614517 0.513080 0.497436 0.030 Uiso 1 1 calc GR . . . .
C10 C 0.5802(4) 0.1138(11) 0.7511(4) 0.0203(13) Uani 1 1 d . . . . .
H10 H 0.606647 -0.018459 0.758656 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6428(4) 0.2732(10) 0.7240(4) 0.0161(12) Uani 1 1 d . . . . .
C1 C 0.7515(4) 0.2363(10) 0.7005(4) 0.0153(12) Uani 1 1 d . . . . .
C3 C 0.8352(4) 0.2766(9) 0.7728(4) 0.0159(12) Uani 1 1 d . . . . .
C6 C 0.6026(5) 0.4721(11) 0.7121(4) 0.0225(14) Uani 1 1 d . . . . .
H6 H 0.643566 0.580350 0.693678 0.027 Uiso 1 1 calc R . . . .
C9 C 0.4783(5) 0.1483(12) 0.7672(5) 0.0274(16) Uani 1 1 d . . . . .
H9 H 0.436986 0.040733 0.785708 0.033 Uiso 1 1 calc R . . . .
C16 C 0.9164(5) 0.1533(11) 0.4488(5) 0.0232(14) Uani 1 1 d . . . . .
H16A H 0.941104 0.202769 0.508507 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.966085 0.178281 0.402950 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.903289 0.007741 0.452523 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.8389(5) 0.5005(11) 0.4154(5) 0.0256(14) Uani 1 1 d . . . . .
H17A H 0.778711 0.570725 0.393638 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.892087 0.525828 0.373095 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.858888 0.550581 0.476424 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.5018(5) 0.5064(12) 0.7278(4) 0.0272(15) Uani 1 1 d . . . . .
H7 H 0.475400 0.638702 0.720108 0.033 Uiso 1 1 calc R . . . .
C4 C 0.8805(5) -0.0783(10) 0.6933(4) 0.0205(13) Uani 1 1 d . . . . .
H4A H 0.843376 -0.191946 0.666000 0.031 Uiso 1 1 calc GR . . . .
H4B H 0.932905 -0.130309 0.735090 0.031 Uiso 1 1 calc GR . . . .
H4C H 0.910202 0.001204 0.644838 0.031 Uiso 1 1 calc GR . . . .
C2 C 0.8102(4) 0.0565(10) 0.7466(4) 0.0178(12) Uani 1 1 d . . . . .
H2 H 0.772446 -0.017746 0.793709 0.021 Uiso 1 1 calc R . . . .
C11 C 1.0126(5) 0.3146(12) 0.7846(4) 0.0243(14) Uani 1 1 d . . . . .
H11A H 1.069040 0.355382 0.748619 0.036 Uiso 1 1 calc GR . . . .
H11B H 1.014671 0.167960 0.794545 0.036 Uiso 1 1 calc GR . . . .
H11C H 1.015874 0.384366 0.843727 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.4395(5) 0.3481(13) 0.7548(5) 0.0288(16) Uani 1 1 d . . . . .
H8 H 0.371645 0.374058 0.764811 0.035 Uiso 1 1 calc R . . . .
C14 C 0.8183(5) 0.2672(10) 0.4204(4) 0.0187(13) Uani 1 1 d . . . . .
C13 C 0.6827(5) -0.0629(11) 0.5137(5) 0.0218(14) Uani 1 1 d . . . . .
H13A H 0.742493 -0.146600 0.518645 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.644567 -0.098323 0.457708 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.642234 -0.086978 0.566929 0.033 Uiso 1 1 calc GR . . . .
C18 C 0.7180(5) 0.5734(12) 0.9910(4) 0.0224(13) Uani 1 1 d . . . . .
C19 C 0.6250(5) 0.4427(13) 0.9700(5) 0.0302(16) Uani 1 1 d . . . . .
H19A H 0.590432 0.493236 0.914528 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.580755 0.450391 1.021543 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.644815 0.301769 0.960754 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.7806(5) 0.1911(13) 0.3248(4) 0.0254(15) Uani 1 1 d . . . . .
H15A H 0.766361 0.045871 0.327912 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.831629 0.214930 0.280070 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.720222 0.264381 0.306034 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.7813(6) 0.4954(14) 1.0724(5) 0.0315(17) Uani 1 1 d . . . . .
H20A H 0.795985 0.351633 1.063527 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.745095 0.512458 1.128775 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.843311 0.572073 1.077174 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.6882(6) 0.7995(12) 1.0055(5) 0.0302(16) Uani 1 1 d . . . . .
H21A H 0.747622 0.879892 1.019973 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.642889 0.808745 1.056186 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.655255 0.851588 0.949499 0.045 Uiso 1 1 calc GR . . . .


_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 O3 1.504(5) . ?
S001 N1 1.661(5) . ?
S001 C18 1.859(6) . ?
Si02 O1 1.663(4) . ?
Si02 C12 1.874(6) . ?
Si02 C14 1.896(6) . ?
Si02 C13 1.870(7) . ?
O1 C1 1.384(7) . ?
O2 C3 1.405(7) . ?
O2 C11 1.426(7) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
N1 H1 0.8600 . ?
N1 C3 1.429(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C5 1.388(9) . ?
C10 C9 1.395(9) . ?
C5 C1 1.509(8) . ?
C5 C6 1.401(9) . ?
C1 C3 1.512(8) . ?
C1 C2 1.535(8) . ?
C3 C2 1.507(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.400(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C14 1.535(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C14 1.536(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C2 1.505(8) . ?
C2 H2 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8 0.9300 . ?
C14 C15 1.522(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 C19 1.515(9) . ?
C18 C20 1.498(9) . ?
C18 C21 1.532(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O3 S001 N1 110.5(3) . . ?
O3 S001 C18 104.3(3) . . ?
N1 S001 C18 100.2(3) . . ?
O1 Si02 C12 111.1(3) . . ?
O1 Si02 C14 103.9(2) . . ?
O1 Si02 C13 111.0(3) . . ?
C12 Si02 C14 110.8(3) . . ?
C13 Si02 C12 108.0(3) . . ?
C13 Si02 C14 112.1(3) . . ?
C1 O1 Si02 129.0(4) . . ?
C3 O2 C11 113.1(5) . . ?
H1WA O1W H1WB 104.5 . . ?
S001 N1 H1 111.4 . . ?
C3 N1 S001 116.2(4) . . ?
C3 N1 H1 111.5 . . ?
Si02 C12 H12A 109.5 . . ?
Si02 C12 H12B 109.5 . . ?
Si02 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C10 H10 119.4 . . ?
C5 C10 C9 121.3(6) . . ?
C9 C10 H10 119.4 . . ?
C10 C5 C1 121.9(6) . . ?
C10 C5 C6 119.2(6) . . ?
C6 C5 C1 118.7(6) . . ?
O1 C1 C5 114.4(5) . . ?
O1 C1 C3 114.5(5) . . ?
O1 C1 C2 117.9(5) . . ?
C5 C1 C3 120.0(5) . . ?
C5 C1 C2 119.7(5) . . ?
C3 C1 C2 59.3(4) . . ?
O2 C3 N1 117.2(5) . . ?
O2 C3 C1 113.1(5) . . ?
O2 C3 C2 118.4(5) . . ?
N1 C3 C1 120.2(5) . . ?
N1 C3 C2 115.1(5) . . ?
C2 C3 C1 61.1(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(7) . . ?
C7 C6 H6 120.2 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.7(6) . . ?
C8 C9 H9 120.7 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(7) . . ?
C8 C7 H7 119.4 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C1 C2 H2 113.9 . . ?
C3 C2 C1 59.6(4) . . ?
C3 C2 H2 113.9 . . ?
C4 C2 C1 122.3(5) . . ?
C4 C2 C3 122.7(5) . . ?
C4 C2 H2 113.9 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C16 C14 Si02 109.7(4) . . ?
C16 C14 C17 109.5(5) . . ?
C17 C14 Si02 109.4(4) . . ?
C15 C14 Si02 109.8(4) . . ?
C15 C14 C16 109.2(5) . . ?
C15 C14 C17 109.2(6) . . ?
Si02 C13 H13A 109.5 . . ?
Si02 C13 H13B 109.5 . . ?
Si02 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C18 S001 108.6(4) . . ?
C19 C18 C21 110.4(6) . . ?
C20 C18 S001 110.4(5) . . ?
C20 C18 C19 113.2(7) . . ?
C20 C18 C21 110.8(6) . . ?
C21 C18 S001 103.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.680
