# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_200611_s1_cdy
_database_code_depnum_ccdc_archive 'CCDC 2115123'
loop_
_audit_author_name
_audit_author_address
CDYa
;Sichuan University
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H19 N O2 S Si'
_chemical_formula_sum            'C16 H19 N O2 S Si'
_chemical_formula_weight         317.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1si1
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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.4608(5)
_cell_length_b                   11.5644(5)
_cell_length_c                   14.9921(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1640.27(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5060
_cell_measurement_theta_min      3.4480
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4691
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   22.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   57.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00   -9.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -19.0000   90.0000 76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0610429000
_diffrn_orient_matrix_UB_12      -0.0288157000
_diffrn_orient_matrix_UB_13      -0.0161804000
_diffrn_orient_matrix_UB_21      -0.0211377000
_diffrn_orient_matrix_UB_22      -0.0119696000
_diffrn_orient_matrix_UB_23      0.0444102000
_diffrn_orient_matrix_UB_31      -0.0380729000
_diffrn_orient_matrix_UB_32      0.0528365000
_diffrn_orient_matrix_UB_33      0.0012768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.595
_reflns_Friedel_fraction_full    0.833
_reflns_Friedel_fraction_max     0.801
_reflns_number_gt                2598
_reflns_number_total             3071
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 816 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.033
_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)+(0.0353P)²+0.3181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.45881(10) 0.56768(8) 0.71990(7) 0.0434(3) Uani 1 1 d . . . . .
Si1 Si 0.86354(11) 0.41174(9) 0.75521(8) 0.0423(3) Uani 1 1 d . . . . .
O1 O 0.4097(3) 0.5490(3) 0.80857(19) 0.0596(8) Uani 1 1 d . . . . .
O2 O 0.4394(3) 0.6779(2) 0.6787(2) 0.0572(8) Uani 1 1 d . . . . .
N1 N 0.6295(3) 0.5401(2) 0.7220(2) 0.0363(7) Uani 1 1 d . . . . .
C1 C 0.6735(4) 0.4454(4) 0.7830(3) 0.0520(11) Uani 1 1 d . . . . .
H1A H 0.6147 0.3777 0.7740 0.062 Uiso 1 1 calc R . . . .
H1B H 0.6650 0.4698 0.8446 0.062 Uiso 1 1 calc R . . . .
C2 C 0.8571(4) 0.5100(3) 0.6578(2) 0.0398(9) Uani 1 1 d . . . . .
C3 C 0.9598(5) 0.5320(4) 0.5939(3) 0.0572(11) Uani 1 1 d . . . . .
H3 H 1.0469 0.4951 0.5979 0.069 Uiso 1 1 calc R . . . .
C4 C 0.9343(6) 0.6078(5) 0.5245(3) 0.0696(14) Uani 1 1 d . . . . .
H4 H 1.0036 0.6215 0.4818 0.084 Uiso 1 1 calc R . . . .
C5 C 0.8066(6) 0.6626(4) 0.5192(3) 0.0675(15) Uani 1 1 d . . . . .
H5 H 0.7896 0.7136 0.4725 0.081 Uiso 1 1 calc R . . . .
C6 C 0.7016(5) 0.6436(4) 0.5823(3) 0.0527(11) Uani 1 1 d . . . . .
H6 H 0.6157 0.6824 0.5784 0.063 Uiso 1 1 calc R . . . .
C7 C 0.7261(4) 0.5659(3) 0.6516(2) 0.0364(8) Uani 1 1 d . . . . .
C8 C 0.9903(5) 0.4572(4) 0.8429(3) 0.0695(14) Uani 1 1 d . . . . .
H8A H 0.9725 0.5362 0.8589 0.104 Uiso 1 1 calc GR . . . .
H8B H 1.0851 0.4500 0.8207 0.104 Uiso 1 1 calc GR . . . .
H8C H 0.9790 0.4089 0.8945 0.104 Uiso 1 1 calc GR . . . .
C9 C 0.8952(5) 0.2571(3) 0.7275(4) 0.0686(14) Uani 1 1 d . . . . .
H9A H 0.8978 0.2124 0.7814 0.103 Uiso 1 1 calc GR . . . .
H9B H 0.9838 0.2497 0.6968 0.103 Uiso 1 1 calc GR . . . .
H9C H 0.8203 0.2293 0.6899 0.103 Uiso 1 1 calc GR . . . .
C10 C 0.3787(4) 0.4627(3) 0.6513(3) 0.0382(9) Uani 1 1 d . . . . .
C11 C 0.3404(4) 0.3563(3) 0.6865(3) 0.0491(10) Uani 1 1 d . . . . .
H11 H 0.3583 0.3392 0.7460 0.059 Uiso 1 1 calc R . . . .
C12 C 0.2756(4) 0.2766(4) 0.6323(3) 0.0552(12) Uani 1 1 d . . . . .
H12 H 0.2523 0.2046 0.6557 0.066 Uiso 1 1 calc R . . . .
C13 C 0.2438(4) 0.3000(4) 0.5439(3) 0.0470(10) Uani 1 1 d . . . . .
C14 C 0.2832(4) 0.4064(4) 0.5102(3) 0.0473(10) Uani 1 1 d . . . . .
H14 H 0.2637 0.4237 0.4509 0.057 Uiso 1 1 calc R . . . .
C15 C 0.3506(4) 0.4873(3) 0.5623(3) 0.0423(9) Uani 1 1 d . . . . .
H15 H 0.3773 0.5580 0.5381 0.051 Uiso 1 1 calc R . . . .
C16 C 0.1666(6) 0.2126(5) 0.4870(3) 0.0756(16) Uani 1 1 d . . . . .
H16A H 0.1461 0.2460 0.4298 0.113 Uiso 1 1 calc GR . . . .
H16B H 0.0799 0.1910 0.5158 0.113 Uiso 1 1 calc GR . . . .
H16C H 0.2248 0.1454 0.4792 0.113 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
S1 O1 1.425(3) . ?
S1 O2 1.429(3) . ?
S1 N1 1.647(3) . ?
S1 C10 1.763(4) . ?
Si1 C1 1.887(4) . ?
Si1 C2 1.851(4) . ?
Si1 C8 1.856(4) . ?
Si1 C9 1.861(4) . ?
N1 C1 1.485(5) . ?
N1 C7 1.427(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.387(5) . ?
C2 C7 1.401(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.387(5) . ?
C10 C15 1.389(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 C14 1.381(5) . ?
C13 C16 1.511(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O1 S1 O2 119.80(18) . . ?
O1 S1 N1 105.82(17) . . ?
O1 S1 C10 107.45(18) . . ?
O2 S1 N1 107.91(16) . . ?
O2 S1 C10 107.86(17) . . ?
N1 S1 C10 107.44(16) . . ?
C2 Si1 C1 90.91(17) . . ?
C2 Si1 C8 114.0(2) . . ?
C2 Si1 C9 114.8(2) . . ?
C8 Si1 C1 113.7(2) . . ?
C8 Si1 C9 109.1(2) . . ?
C9 Si1 C1 113.7(2) . . ?
C1 N1 S1 115.4(2) . . ?
C7 N1 S1 125.0(2) . . ?
C7 N1 C1 115.5(3) . . ?
Si1 C1 H1A 110.4 . . ?
Si1 C1 H1B 110.4 . . ?
N1 C1 Si1 106.4(2) . . ?
N1 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 Si1 129.3(3) . . ?
C3 C2 C7 119.3(4) . . ?
C7 C2 Si1 111.4(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 N1 114.9(3) . . ?
C6 C7 N1 125.4(3) . . ?
C6 C7 C2 119.6(4) . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S1 120.1(3) . . ?
C11 C10 C15 119.8(4) . . ?
C15 C10 S1 120.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.1(4) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C16 121.0(4) . . ?
C14 C13 C12 117.8(4) . . ?
C14 C13 C16 121.3(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
S1 N1 C1 Si1 168.62(18) . . . . ?
S1 N1 C7 C2 -164.7(3) . . . . ?
S1 N1 C7 C6 18.1(5) . . . . ?
S1 C10 C11 C12 178.8(3) . . . . ?
S1 C10 C15 C14 -177.5(3) . . . . ?
Si1 C2 C3 C4 179.0(3) . . . . ?
Si1 C2 C7 N1 2.5(4) . . . . ?
Si1 C2 C7 C6 179.9(3) . . . . ?
O1 S1 N1 C1 35.0(3) . . . . ?
O1 S1 N1 C7 -169.0(3) . . . . ?
O1 S1 C10 C11 -28.5(4) . . . . ?
O1 S1 C10 C15 149.9(3) . . . . ?
O2 S1 N1 C1 164.4(3) . . . . ?
O2 S1 N1 C7 -39.7(3) . . . . ?
O2 S1 C10 C11 -159.0(3) . . . . ?
O2 S1 C10 C15 19.5(4) . . . . ?
N1 S1 C10 C11 84.9(3) . . . . ?
N1 S1 C10 C15 -96.6(3) . . . . ?
C1 Si1 C2 C3 -176.2(4) . . . . ?
C1 Si1 C2 C7 3.0(3) . . . . ?
C1 N1 C7 C2 -8.8(4) . . . . ?
C1 N1 C7 C6 174.0(4) . . . . ?
C2 Si1 C1 N1 -7.2(3) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C2 C7 N1 -178.2(3) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C5 C6 C7 N1 178.4(4) . . . . ?
C5 C6 C7 C2 1.4(6) . . . . ?
C7 N1 C1 Si1 10.4(4) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C8 Si1 C1 N1 109.6(3) . . . . ?
C8 Si1 C2 C3 67.3(4) . . . . ?
C8 Si1 C2 C7 -113.5(3) . . . . ?
C9 Si1 C1 N1 -124.9(3) . . . . ?
C9 Si1 C2 C3 -59.5(4) . . . . ?
C9 Si1 C2 C7 119.7(3) . . . . ?
C10 S1 N1 C1 -79.5(3) . . . . ?
C10 S1 N1 C7 76.4(3) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C11 C10 C15 C14 0.9(6) . . . . ?
C11 C12 C13 C14 1.8(6) . . . . ?
C11 C12 C13 C16 -177.2(4) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C10 -0.8(6) . . . . ?
C15 C10 C11 C12 0.3(6) . . . . ?
C16 C13 C14 C15 178.5(4) . . . . ?

_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_210819_s1_cdy
_database_code_depnum_ccdc_archive 'CCDC 2115125'
loop_
_audit_author_name
_audit_author_address
CDYSo
;Sichuan University
China
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H25 N O2 S Si'
_chemical_formula_sum            'C22 H25 N O2 S Si'
_chemical_formula_weight         395.58
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1si1
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.2196(8)
_cell_length_b                   10.7779(7)
_cell_length_c                   11.4849(8)
_cell_angle_alpha                74.785(6)
_cell_angle_beta                 87.069(6)
_cell_angle_gamma                82.553(6)
_cell_volume                     1091.76(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3150
_cell_measurement_theta_min      3.4200
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9039
_diffrn_reflns_point_group_measured_fraction_full 0.670
_diffrn_reflns_point_group_measured_fraction_max 0.654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   11.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -15.6336  -77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   51.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -15.6336   77.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   21.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -15.6336  -99.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00   43.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -15.6336   57.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega  -32.00   41.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -15.6336   57.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   23.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -15.6336  -99.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   62.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       17.6648  178.0000  -60.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0436908000
_diffrn_orient_matrix_UB_12      -0.0276176000
_diffrn_orient_matrix_UB_13      -0.0416079000
_diffrn_orient_matrix_UB_21      0.0105678000
_diffrn_orient_matrix_UB_22      -0.0599892000
_diffrn_orient_matrix_UB_23      0.0443807000
_diffrn_orient_matrix_UB_31      -0.0632555000
_diffrn_orient_matrix_UB_32      -0.0189362000
_diffrn_orient_matrix_UB_33      -0.0199193000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.310
_reflns_Friedel_fraction_full    0.342
_reflns_Friedel_fraction_max     0.310
_reflns_number_gt                4376
_reflns_number_total             5843
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.184
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1028 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.0503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C8(H8A,H8B), C15(H15A,H15B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C42(H42), C39(H39), C4(H4), C17(H17), C21(H21), C10(H10), C14(H14),
 C32(H32), C33(H33), C40(H40), C6(H6), C18(H18), C12(H12), C20(H20), C11(H11),
 C26(H26), C5(H5), C27(H27), C24(H24), C28(H28), C34(H34), C36(H36), C25(H25),
 C13(H13), C35(H35), C2(H2A), C3(H3)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C44(H44A,H44B,H44C), C7(H7A,H7B,H7C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S2 S 0.50413(12) 0.49186(11) 0.30933(10) 0.0540(4) Uani 1 1 d . . . . .
S1 S 0.62376(13) 0.48527(12) 0.69353(10) 0.0576(4) Uani 1 1 d . . . . .
Si1 Si 0.81793(14) 0.10868(14) 0.65757(12) 0.0543(4) Uani 1 1 d . . . . .
Si2 Si 0.30757(14) 0.87544(14) 0.32648(13) 0.0537(4) Uani 1 1 d . . . . .
O3 O 0.5374(4) 0.3875(3) 0.4155(3) 0.0656(10) Uani 1 1 d . . . . .
O1 O 0.7195(4) 0.5053(4) 0.7792(3) 0.0746(12) Uani 1 1 d . . . . .
N1 N 0.6964(5) 0.3624(5) 0.6469(4) 0.0564(12) Uani 1 1 d . . . . .
O4 O 0.4076(4) 0.4755(4) 0.2225(3) 0.0669(11) Uani 1 1 d . . . . .
O2 O 0.5881(4) 0.5878(3) 0.5877(3) 0.0718(11) Uani 1 1 d . . . . .
C38 C 0.6679(5) 0.5340(5) 0.2334(5) 0.0476(13) Uani 1 1 d . . . . .
N2 N 0.4330(5) 0.6149(4) 0.3580(4) 0.0529(11) Uani 1 1 d . . . . .
C16 C 0.4586(6) 0.4461(5) 0.7695(5) 0.0522(14) Uani 1 1 d . . . . .
C37 C 0.4057(6) 0.7394(5) 0.2680(4) 0.0575(13) Uani 1 1 d . . . . .
H37A H 0.348635 0.727766 0.203863 0.069 Uiso 1 1 calc R . . . .
H37B H 0.498876 0.764618 0.232934 0.069 Uiso 1 1 calc R . . . .
C9 C 0.5490(5) -0.0016(5) 0.6898(4) 0.0591(13) Uani 1 1 d . . . . .
C19 C 0.1975(7) 0.3789(6) 0.8869(5) 0.0693(16) Uani 1 1 d . . . . .
C23 C 0.1182(5) 0.8378(4) 0.3754(4) 0.0578(13) Uani 1 1 d . . . . .
C43 C 0.7868(6) 0.5417(6) 0.2967(5) 0.0649(15) Uani 1 1 d . . . . .
H43 H 0.783095 0.518669 0.380627 0.078 Uiso 1 1 calc R . . . .
C42 C 0.9116(6) 0.5833(6) 0.2368(6) 0.0734(17) Uani 1 1 d . . . . .
H42 H 0.991637 0.587643 0.281047 0.088 Uiso 1 1 calc R . . . .
C39 C 0.6748(7) 0.5677(6) 0.1088(5) 0.0690(17) Uani 1 1 d . . . . .
H39 H 0.595451 0.562187 0.064311 0.083 Uiso 1 1 calc R . . . .
C4 C 1.1313(6) 0.2905(6) 0.3484(6) 0.0807(16) Uani 1 1 d . . . . .
H4 H 1.193766 0.327626 0.286575 0.097 Uiso 1 1 calc R . . . .
C8 C 0.6582(6) 0.0574(5) 0.5955(4) 0.0644(14) Uani 1 1 d . . . . .
H8A H 0.608104 0.132304 0.539345 0.077 Uiso 1 1 calc R . . . .
H8B H 0.694549 -0.005114 0.550403 0.077 Uiso 1 1 calc R . . . .
C17 C 0.4518(6) 0.4028(6) 0.8934(5) 0.0634(16) Uani 1 1 d . . . . .
H17 H 0.535419 0.395133 0.937993 0.076 Uiso 1 1 calc R . . . .
C21 C 0.3339(6) 0.4562(6) 0.7046(5) 0.0695(17) Uani 1 1 d . . . . .
H21 H 0.337119 0.485493 0.620908 0.083 Uiso 1 1 calc R . . . .
C10 C 0.5631(6) -0.1333(5) 0.7401(5) 0.0724(15) Uani 1 1 d . . . . .
H10 H 0.640929 -0.186209 0.716863 0.087 Uiso 1 1 calc R . . . .
C15 C 0.7480(5) 0.2401(5) 0.7329(4) 0.0572(13) Uani 1 1 d . . . . .
H15A H 0.668261 0.211872 0.787935 0.069 Uiso 1 1 calc R . . . .
H15B H 0.825560 0.254279 0.780146 0.069 Uiso 1 1 calc R . . . .
C31 C 0.4552(5) 1.0623(4) 0.1602(4) 0.0600(13) Uani 1 1 d . . . . .
C1 C 0.9439(5) 0.1771(5) 0.5340(4) 0.0601(13) Uani 1 1 d . . . . .
C41 C 0.9207(7) 0.6185(6) 0.1130(6) 0.0724(17) Uani 1 1 d . . . . .
C14 C 0.4348(6) 0.0742(6) 0.7271(5) 0.0763(15) Uani 1 1 d . . . . .
H14 H 0.424048 0.163269 0.693567 0.092 Uiso 1 1 calc R . . . .
C32 C 0.5086(6) 1.1502(5) 0.2113(5) 0.0719(15) Uani 1 1 d . . . . .
H32 H 0.451459 1.183002 0.268100 0.086 Uiso 1 1 calc R . . . .
C33 C 0.6443(7) 1.1898(6) 0.1797(6) 0.086(2) Uani 1 1 d . . . . .
H33 H 0.676379 1.250559 0.213653 0.103 Uiso 1 1 calc R . . . .
C40 C 0.8015(7) 0.6096(6) 0.0516(5) 0.081(2) Uani 1 1 d . . . . .
H40 H 0.805773 0.632766 -0.032292 0.098 Uiso 1 1 calc R . . . .
C6 C 0.9201(6) 0.1875(6) 0.4153(5) 0.0777(16) Uani 1 1 d . . . . .
H6 H 0.838695 0.154763 0.395879 0.093 Uiso 1 1 calc R . . . .
C29 C 0.4056(6) 0.8984(6) 0.4544(5) 0.0820(18) Uani 1 1 d . . . . .
H29A H 0.412146 0.820186 0.518526 0.123 Uiso 1 1 calc GR . . . .
H29B H 0.353252 0.968032 0.482910 0.123 Uiso 1 1 calc GR . . . .
H29C H 0.502225 0.918903 0.428316 0.123 Uiso 1 1 calc GR . . . .
C18 C 0.3234(7) 0.3708(6) 0.9516(5) 0.0738(19) Uani 1 1 d . . . . .
H18 H 0.320156 0.343318 1.035410 0.089 Uiso 1 1 calc R . . . .
C12 C 0.3477(9) -0.1088(10) 0.8615(6) 0.105(3) Uani 1 1 d . . . . .
H12 H 0.279644 -0.144786 0.918860 0.126 Uiso 1 1 calc R . . . .
C20 C 0.2059(7) 0.4235(6) 0.7623(5) 0.0773(18) Uani 1 1 d . . . . .
H20 H 0.122754 0.431217 0.717167 0.093 Uiso 1 1 calc R . . . .
C44 C 1.0572(7) 0.6665(7) 0.0478(7) 0.109(2) Uani 1 1 d . . . . .
H44A H 1.060002 0.754767 0.049458 0.163 Uiso 1 1 calc GR . . . .
H44B H 1.056456 0.661532 -0.034381 0.163 Uiso 1 1 calc GR . . . .
H44C H 1.141865 0.613744 0.086954 0.163 Uiso 1 1 calc GR . . . .
C11 C 0.4610(9) -0.1875(7) 0.8255(6) 0.098(2) Uani 1 1 d . . . . .
H11 H 0.469465 -0.276637 0.858261 0.117 Uiso 1 1 calc R . . . .
C7 C 0.9143(6) -0.0286(5) 0.7714(5) 0.0781(16) Uani 1 1 d . . . . .
H7A H 0.844734 -0.068104 0.829979 0.117 Uiso 1 1 calc GR . . . .
H7B H 0.985509 0.002845 0.811001 0.117 Uiso 1 1 calc GR . . . .
H7C H 0.962426 -0.091386 0.732067 0.117 Uiso 1 1 calc GR . . . .
C30 C 0.3064(5) 1.0207(5) 0.1948(5) 0.0673(14) Uani 1 1 d . . . . .
H30A H 0.265808 1.001560 0.126056 0.081 Uiso 1 1 calc R . . . .
H30B H 0.242857 1.091968 0.213951 0.081 Uiso 1 1 calc R . . . .
C26 C -0.1625(7) 0.7799(6) 0.4540(6) 0.0846(17) Uani 1 1 d . . . . .
H26 H -0.256159 0.761251 0.480341 0.102 Uiso 1 1 calc R . . . .
C5 C 1.0107(7) 0.2439(7) 0.3229(5) 0.100(2) Uani 1 1 d . . . . .
H5 H 0.989027 0.249937 0.243224 0.120 Uiso 1 1 calc R . . . .
C27 C -0.1418(6) 0.8612(6) 0.3440(6) 0.0870(17) Uani 1 1 d . . . . .
H27 H -0.221504 0.898079 0.294900 0.104 Uiso 1 1 calc R . . . .
C24 C 0.0925(7) 0.7571(7) 0.4864(5) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.170807 0.721896 0.537450 0.114 Uiso 1 1 calc R . . . .
C28 C -0.0025(5) 0.8897(5) 0.3044(5) 0.0711(15) Uani 1 1 d . . . . .
H28 H 0.010070 0.944958 0.228422 0.085 Uiso 1 1 calc R . . . .
C34 C 0.7308(8) 1.1420(8) 0.1008(7) 0.096(2) Uani 1 1 d . . . . .
H34 H 0.822634 1.169174 0.080806 0.116 Uiso 1 1 calc R . . . .
C22 C 0.0563(7) 0.3400(7) 0.9498(6) 0.106(2) Uani 1 1 d . . . . .
H22A H 0.066505 0.323811 1.035429 0.159 Uiso 1 1 calc GR . . . .
H22B H 0.034139 0.262882 0.931061 0.159 Uiso 1 1 calc GR . . . .
H22C H -0.021434 0.408617 0.922919 0.159 Uiso 1 1 calc GR . . . .
C36 C 0.5465(7) 1.0145(6) 0.0783(4) 0.0787(16) Uani 1 1 d . . . . .
H36 H 0.514888 0.955316 0.042056 0.094 Uiso 1 1 calc R . . . .
C25 C -0.0468(8) 0.7262(7) 0.5251(6) 0.095(2) Uani 1 1 d . . . . .
H25 H -0.060231 0.668674 0.599809 0.113 Uiso 1 1 calc R . . . .
C13 C 0.3353(7) 0.0205(9) 0.8137(7) 0.103(2) Uani 1 1 d . . . . .
H13 H 0.259461 0.073634 0.839117 0.124 Uiso 1 1 calc R . . . .
C35 C 0.6848(8) 1.0537(8) 0.0495(5) 0.100(2) Uani 1 1 d . . . . .
H35 H 0.745630 1.019735 -0.004618 0.120 Uiso 1 1 calc R . . . .
C2 C 1.0692(7) 0.2239(7) 0.5551(6) 0.107(3) Uani 1 1 d . . . . .
H2A H 1.094113 0.215493 0.634481 0.129 Uiso 1 1 calc R . . . .
C3 C 1.1600(8) 0.2830(9) 0.4629(8) 0.120(3) Uani 1 1 d . . . . .
H3 H 1.240969 0.317364 0.480884 0.144 Uiso 1 1 calc R . . . .
H1 H 0.654(4) 0.357(4) 0.592(4) 0.041(14) Uiso 1 1 d . . . . .
H2 H 0.479(5) 0.621(5) 0.420(4) 0.063(17) Uiso 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
S2 O3 1.440(3) . ?
S2 O4 1.428(3) . ?
S2 C38 1.756(5) . ?
S2 N2 1.621(4) . ?
S1 O1 1.429(4) . ?
S1 N1 1.611(5) . ?
S1 O2 1.431(3) . ?
S1 C16 1.759(6) . ?
Si1 C8 1.873(5) . ?
Si1 C15 1.876(5) . ?
Si1 C1 1.847(5) . ?
Si1 C7 1.857(5) . ?
Si2 C37 1.879(5) . ?
Si2 C23 1.869(5) . ?
Si2 C29 1.850(5) . ?
Si2 C30 1.869(5) . ?
N1 C15 1.464(6) . ?
N1 H1 0.78(4) . ?
C38 C43 1.368(6) . ?
C38 C39 1.381(7) . ?
N2 C37 1.464(5) . ?
N2 H2 0.87(4) . ?
C16 C17 1.377(7) . ?
C16 C21 1.379(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C9 C8 1.512(6) . ?
C9 C10 1.377(7) . ?
C9 C14 1.369(7) . ?
C19 C18 1.391(8) . ?
C19 C20 1.386(7) . ?
C19 C22 1.509(8) . ?
C23 C24 1.370(7) . ?
C23 C28 1.381(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.375(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.373(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.353(8) . ?
C4 C3 1.334(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.364(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C31 C32 1.388(7) . ?
C31 C30 1.501(6) . ?
C31 C36 1.386(7) . ?
C1 C6 1.366(7) . ?
C1 C2 1.375(7) . ?
C41 C40 1.362(8) . ?
C41 C44 1.510(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.336(9) . ?
C40 H40 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.377(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.375(9) . ?
C12 C13 1.349(10) . ?
C20 H20 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C11 H11 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.355(8) . ?
C26 C25 1.349(8) . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.386(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(8) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.363(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.392(8) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C35 H35 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.386(9) . ?
C3 H3 0.9300 . ?

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 S2 C38 109.2(2) . . ?
O3 S2 N2 105.8(2) . . ?
O4 S2 O3 119.1(2) . . ?
O4 S2 C38 107.6(2) . . ?
O4 S2 N2 107.8(2) . . ?
N2 S2 C38 106.7(2) . . ?
O1 S1 N1 108.2(2) . . ?
O1 S1 O2 118.8(3) . . ?
O1 S1 C16 107.7(2) . . ?
N1 S1 C16 108.0(2) . . ?
O2 S1 N1 106.2(2) . . ?
O2 S1 C16 107.5(2) . . ?
C8 Si1 C15 108.4(2) . . ?
C1 Si1 C8 110.3(2) . . ?
C1 Si1 C15 107.5(2) . . ?
C1 Si1 C7 111.1(2) . . ?
C7 Si1 C8 111.0(2) . . ?
C7 Si1 C15 108.5(2) . . ?
C23 Si2 C37 108.9(2) . . ?
C23 Si2 C30 111.7(2) . . ?
C29 Si2 C37 111.0(2) . . ?
C29 Si2 C23 110.0(2) . . ?
C29 Si2 C30 110.8(3) . . ?
C30 Si2 C37 104.3(2) . . ?
S1 N1 H1 110(3) . . ?
C15 N1 S1 120.6(3) . . ?
C15 N1 H1 116(4) . . ?
C43 C38 S2 120.4(4) . . ?
C43 C38 C39 119.4(5) . . ?
C39 C38 S2 120.1(4) . . ?
S2 N2 H2 112(3) . . ?
C37 N2 S2 116.9(3) . . ?
C37 N2 H2 112(3) . . ?
C17 C16 S1 121.1(4) . . ?
C17 C16 C21 119.0(5) . . ?
C21 C16 S1 119.9(4) . . ?
Si2 C37 H37A 108.5 . . ?
Si2 C37 H37B 108.5 . . ?
N2 C37 Si2 115.2(3) . . ?
N2 C37 H37A 108.5 . . ?
N2 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C10 C9 C8 120.3(5) . . ?
C14 C9 C8 121.0(5) . . ?
C14 C9 C10 118.7(5) . . ?
C18 C19 C22 121.3(5) . . ?
C20 C19 C18 117.8(6) . . ?
C20 C19 C22 120.9(6) . . ?
C24 C23 Si2 120.7(4) . . ?
C24 C23 C28 116.5(5) . . ?
C28 C23 Si2 122.8(4) . . ?
C38 C43 H43 119.9 . . ?
C38 C43 C42 120.3(5) . . ?
C42 C43 H43 119.9 . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.4(6) . . ?
C41 C42 H42 119.3 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(5) . . ?
C40 C39 H39 120.6 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(6) . . ?
Si1 C8 H8A 108.6 . . ?
Si1 C8 H8B 108.6 . . ?
C9 C8 Si1 114.4(3) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 H21 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
Si1 C15 H15A 109.0 . . ?
Si1 C15 H15B 109.0 . . ?
N1 C15 Si1 112.8(3) . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C32 C31 C30 120.8(5) . . ?
C36 C31 C32 116.8(5) . . ?
C36 C31 C30 122.4(5) . . ?
C6 C1 Si1 123.4(4) . . ?
C6 C1 C2 114.6(5) . . ?
C2 C1 Si1 122.0(4) . . ?
C42 C41 C44 121.1(6) . . ?
C40 C41 C42 117.4(6) . . ?
C40 C41 C44 121.5(6) . . ?
C9 C14 H14 119.5 . . ?
C9 C14 C13 121.1(6) . . ?
C13 C14 H14 119.5 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.3(6) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(7) . . ?
C34 C33 H33 119.6 . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.7(6) . . ?
C41 C40 H40 118.7 . . ?
C1 C6 H6 118.4 . . ?
C1 C6 C5 123.3(5) . . ?
C5 C6 H6 118.4 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.1(7) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C30 H30A 108.9 . . ?
Si2 C30 H30B 108.9 . . ?
C31 C30 Si2 113.5(3) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(6) . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(6) . . ?
C25 C24 H24 118.9 . . ?
C23 C28 C27 121.4(5) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(7) . . ?
C35 C34 H34 119.9 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C36 H36 119.5 . . ?
C31 C36 C35 121.0(6) . . ?
C35 C36 H36 119.5 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C34 C35 C36 119.8(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C1 C2 H2A 118.6 . . ?
C1 C2 C3 122.7(7) . . ?
C3 C2 H2A 118.6 . . ?
C4 C3 C2 120.0(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?

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
S2 C38 C43 C42 -175.5(4) . . . . ?
S2 C38 C39 C40 175.2(5) . . . . ?
S2 N2 C37 Si2 174.6(3) . . . . ?
S1 N1 C15 Si1 176.6(3) . . . . ?
S1 C16 C17 C18 -179.0(5) . . . . ?
S1 C16 C21 C20 178.6(5) . . . . ?
Si1 C1 C6 C5 176.9(5) . . . . ?
Si1 C1 C2 C3 -175.8(6) . . . . ?
Si2 C23 C24 C25 -179.4(5) . . . . ?
Si2 C23 C28 C27 -179.1(4) . . . . ?
O3 S2 C38 C43 -42.1(5) . . . . ?
O3 S2 C38 C39 142.0(4) . . . . ?
O3 S2 N2 C37 172.6(3) . . . . ?
O1 S1 N1 C15 50.6(4) . . . . ?
O1 S1 C16 C17 -19.0(5) . . . . ?
O1 S1 C16 C21 162.4(5) . . . . ?
N1 S1 C16 C17 97.6(5) . . . . ?
N1 S1 C16 C21 -81.0(5) . . . . ?
O4 S2 C38 C43 -172.7(4) . . . . ?
O4 S2 C38 C39 11.4(5) . . . . ?
O4 S2 N2 C37 -58.9(4) . . . . ?
O2 S1 N1 C15 179.2(4) . . . . ?
O2 S1 C16 C17 -148.1(4) . . . . ?
O2 S1 C16 C21 33.2(5) . . . . ?
C38 S2 N2 C37 56.4(4) . . . . ?
C38 C43 C42 C41 0.3(9) . . . . ?
C38 C39 C40 C41 0.4(10) . . . . ?
N2 S2 C38 C43 71.8(5) . . . . ?
N2 S2 C38 C39 -104.1(5) . . . . ?
C16 S1 N1 C15 -65.7(4) . . . . ?
C16 C17 C18 C19 1.3(10) . . . . ?
C16 C21 C20 C19 -0.3(10) . . . . ?
C37 Si2 C23 C24 81.7(5) . . . . ?
C37 Si2 C23 C28 -99.2(4) . . . . ?
C37 Si2 C30 C31 -68.3(4) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C9 C14 C13 C12 -1.3(9) . . . . ?
C23 Si2 C37 N2 -65.7(4) . . . . ?
C23 Si2 C30 C31 174.2(4) . . . . ?
C23 C24 C25 C26 -2.3(11) . . . . ?
C43 C38 C39 C40 -0.7(9) . . . . ?
C43 C42 C41 C40 -0.6(10) . . . . ?
C43 C42 C41 C44 178.8(6) . . . . ?
C42 C41 C40 C39 0.2(10) . . . . ?
C39 C38 C43 C42 0.4(9) . . . . ?
C8 Si1 C15 N1 -71.0(4) . . . . ?
C8 Si1 C1 C6 0.1(6) . . . . ?
C8 Si1 C1 C2 179.1(5) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C8 C9 C14 C13 -179.7(5) . . . . ?
C17 C16 C21 C20 -0.1(9) . . . . ?
C21 C16 C17 C18 -0.4(9) . . . . ?
C10 C9 C8 Si1 -91.1(5) . . . . ?
C10 C9 C14 C13 0.2(7) . . . . ?
C15 Si1 C8 C9 -63.3(4) . . . . ?
C15 Si1 C1 C6 -117.8(5) . . . . ?
C15 Si1 C1 C2 61.1(5) . . . . ?
C31 C32 C33 C34 -1.8(8) . . . . ?
C31 C36 C35 C34 -1.1(8) . . . . ?
C1 Si1 C8 C9 179.3(4) . . . . ?
C1 Si1 C15 N1 48.2(4) . . . . ?
C1 C6 C5 C4 1.0(10) . . . . ?
C1 C2 C3 C4 -3.4(13) . . . . ?
C14 C9 C8 Si1 88.8(5) . . . . ?
C14 C9 C10 C11 1.1(7) . . . . ?
C32 C31 C30 Si2 -89.6(5) . . . . ?
C32 C31 C36 C35 -0.1(7) . . . . ?
C32 C33 C34 C35 0.6(9) . . . . ?
C33 C34 C35 C36 0.8(10) . . . . ?
C6 C1 C2 C3 3.3(10) . . . . ?
C29 Si2 C37 N2 55.5(4) . . . . ?
C29 Si2 C23 C24 -40.2(5) . . . . ?
C29 Si2 C23 C28 138.9(4) . . . . ?
C29 Si2 C30 C31 51.2(5) . . . . ?
C18 C19 C20 C21 1.2(10) . . . . ?
C20 C19 C18 C17 -1.7(10) . . . . ?
C44 C41 C40 C39 -179.2(6) . . . . ?
C11 C12 C13 C14 1.0(10) . . . . ?
C7 Si1 C8 C9 55.7(4) . . . . ?
C7 Si1 C15 N1 168.4(3) . . . . ?
C7 Si1 C1 C6 123.6(5) . . . . ?
C7 Si1 C1 C2 -57.4(6) . . . . ?
C30 Si2 C37 N2 174.8(3) . . . . ?
C30 Si2 C23 C24 -163.7(5) . . . . ?
C30 Si2 C23 C28 15.4(5) . . . . ?
C30 C31 C32 C33 -179.5(4) . . . . ?
C30 C31 C36 C35 -179.1(5) . . . . ?
C26 C27 C28 C23 -0.7(8) . . . . ?
C5 C4 C3 C2 2.1(12) . . . . ?
C27 C26 C25 C24 1.6(10) . . . . ?
C24 C23 C28 C27 0.0(8) . . . . ?
C28 C23 C24 C25 1.4(9) . . . . ?
C22 C19 C18 C17 178.1(6) . . . . ?
C22 C19 C20 C21 -178.6(6) . . . . ?
C36 C31 C32 C33 1.5(7) . . . . ?
C36 C31 C30 Si2 89.4(5) . . . . ?
C25 C26 C27 C28 -0.2(9) . . . . ?
C13 C12 C11 C10 0.2(10) . . . . ?
C2 C1 C6 C5 -2.1(9) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
