# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_ch_dp287_auto
_database_code_depnum_ccdc_archive 'CCDC 2121946'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-11-14 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_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         'C25 H33 N O6 S Si'
_chemical_formula_sum            'C25 H33 N O6 S Si'
_chemical_formula_weight         503.67
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1233(2)
_cell_length_b                   11.1747(2)
_cell_length_c                   13.3729(3)
_cell_angle_alpha                92.8956(18)
_cell_angle_beta                 109.796(2)
_cell_angle_gamma                90.2891(18)
_cell_volume                     1280.81(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      3.5270
_cell_measurement_theta_min      76.9880
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
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    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.470
_diffrn_reflns_theta_min         3.518
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    100.00 126.00   0.50    1.20    --  107.75  30.00  30.00   52
  2  ω    130.00 177.00   0.50    1.20    --  107.75  30.00  30.00   94
  3  ω    104.00 178.00   0.50    1.20    --  107.75  15.00 120.00  148
  4  ω    112.00 139.00   0.50    1.20    --  107.75  45.00 -30.00   54
  5  ω     99.00 134.00   0.50    1.20    --  107.75  30.00 -90.00   70
  6  ω    146.00 173.00   0.50    1.20    --  107.75  30.00 -90.00   54
  7  ω    114.00 177.00   0.50    1.20    --  107.75  15.00-180.00  126
  8  ω     62.00 118.00   0.50    1.20    --  107.75-133.00  -9.92  112
  9  ω     44.00 103.00   0.50    1.20    --  107.75 -94.00  60.00  118
 10  ω     35.00 103.00   0.50    1.20    --  107.75 -94.00 -30.00  136
 11  ω     46.00  72.00   0.50    1.20    --  107.75-125.00-120.00   52
 12  ω     86.00 112.00   0.50    1.20    --  107.75-125.00-120.00   52
 13  ω     76.00 105.00   0.50    1.20    --  107.75-104.00 -96.96   58
 14  ω     -2.00  72.00   0.50    0.30    --   47.45 -87.00  83.00  148
 15  ω     88.00 127.00   0.50    1.20    --  107.75 -87.00  83.00   78
 16  ω     74.00 106.00   0.50    1.20    --  107.75 -94.00  90.00   64
 17  ω     38.00  69.00   0.50    1.20    --  107.75 -61.00 120.00   62
 18  ω     36.00  68.00   0.50    1.20    --  107.75 -77.00  60.00   64
 19  ω     47.00  72.00   0.50    1.20    --  107.75 -77.00 -30.00   50
 20  ω     74.00 101.00   0.50    1.20    --  107.75 -77.00 -30.00   54
 21  ω     46.00  71.00   0.50    1.20    --  107.75 -61.00   0.00   50
 22  ω     37.00  69.00   0.50    1.20    --  107.75 -61.00-120.00   64
 23  ω     35.00  99.00   0.50    1.20    --  107.75 -77.00-180.00  128
 24  ω     39.00  88.00   0.50    1.20    --  107.75 -77.00-150.00   98
 25  ω     38.00  70.00   0.50    1.20    --  107.75 -61.00 -90.00   64
 26  ω     38.00  71.00   0.50    1.20    --  107.75 -61.00  90.00   66
 27  ω     95.00 174.00   0.50    1.20    --  107.75 125.00-150.00  158
 28  ω    115.00 141.00   0.50    1.20    --  107.75  87.00-159.00   52
 29  ω    -21.00  28.00   0.50    0.30    --   47.45 -19.00-180.00   98
 30  ω    -23.00  52.00   0.50    0.30    --   47.45 -57.00 -60.00  150
 31  ω   -109.00 -33.00   0.50    0.30    --  -47.45 -57.00-180.00  152
 32  ω   -119.00 -73.00   0.50    0.30    --  -47.45-125.00-150.00   92
 33  ω   -129.00-102.00   0.50    1.20    --  -86.25 -87.00  83.00   54
 34  ω    -63.00 -38.00   0.50    1.20    --  -86.25  87.00-159.00   50
 35  ω    -11.00  20.00   0.50    0.30    --  -47.45  87.00-159.00   62
 36  ω    -49.00 -15.00   0.50    1.20    --  -86.25  45.00 -60.00   68
 37  ω    -37.00 -12.00   0.50    1.20    --  -86.25  30.00 -90.00   50
 38  ω    -37.00 -12.00   0.50    1.20    --  -86.25  30.00-150.00   50
 39  ω    -46.00 -15.00   0.50    1.20    --  -86.25  45.00-180.00   62
 40  ω    -46.00 -21.00   0.50    1.20    --  -86.25  45.00  30.00   50
 41  ω    -37.00 -11.00   0.50    1.20    --  -86.25  30.00  60.00   52
 42  ω    -41.00  26.00   0.50    0.30    --  -47.45  38.00 120.00  134
 43  ω    -37.00 -11.00   0.50    1.20    --  -86.25  30.00   0.00   52
 44  ω    -13.00  13.00   0.50    0.30    --  -47.45  19.00-180.00   52
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4566
_reflns_number_total             5207
_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_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_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         0.380
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.083
_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)+(0.0332P)²+0.6939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C18(H18), C14(H14), C17(H17), C15(H15)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C5AA(H5AA,H5AB,
 H5AC), C22(H22A,H22B,H22C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C19(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.80169(5) 0.81455(3) 0.26661(3) 0.02442(12) Uani 1 1 d . . . . .
Si1 Si 0.30703(5) 0.50770(4) 0.19297(4) 0.02181(12) Uani 1 1 d . . . . .
O6 O 0.46191(13) 0.48153(10) 0.29976(9) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.62968(14) 0.95711(10) 0.62200(10) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.87055(14) 0.91776(10) 0.33446(10) 0.0284(3) Uani 1 1 d . . . . .
O5 O 0.71077(14) 0.34065(11) 0.24703(11) 0.0315(3) Uani 1 1 d . . . . .
O4 O 0.84381(14) 0.30911(10) 0.41909(10) 0.0292(3) Uani 1 1 d . . . . .
O3 O 0.88577(15) 0.75005(11) 0.20936(11) 0.0317(3) Uani 1 1 d . . . . .
N1 N 0.76460(16) 0.71674(12) 0.34492(11) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.68399(18) 0.74965(14) 0.41725(13) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.50638(19) 0.77467(15) 0.54704(14) 0.0253(3) Uani 1 1 d . . . . .
H1 H 0.443508 0.785241 0.590612 0.030 Uiso 1 1 calc R . . . .
C5 C 0.70850(18) 0.85239(14) 0.48490(13) 0.0231(3) Uani 1 1 d . . . . .
H5 H 0.783519 0.912381 0.486471 0.028 Uiso 1 1 calc R . . . .
C11 C 0.76450(19) 0.37694(14) 0.33879(15) 0.0251(3) Uani 1 1 d . . . . .
C2 C 0.48738(18) 0.67226(15) 0.48100(13) 0.0234(3) Uani 1 1 d . . . . .
H2 H 0.412571 0.611996 0.479214 0.028 Uiso 1 1 calc R . . . .
C3 C 0.57960(18) 0.65907(14) 0.41733(13) 0.0219(3) Uani 1 1 d . . . . .
C7 C 0.58980(18) 0.55583(14) 0.34656(13) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.75300(19) 0.50059(14) 0.38066(14) 0.0237(3) Uani 1 1 d . . . . .
H9 H 0.826507 0.524845 0.453447 0.028 Uiso 1 1 calc R . . . .
C6 C 0.61756(19) 0.86288(14) 0.55018(13) 0.0233(3) Uani 1 1 d . . . . .
C18 C 0.5299(2) 0.93902(14) 0.20573(14) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.564691 0.976318 0.275446 0.032 Uiso 1 1 calc R . . . .
C13 C 0.6211(2) 0.85410(14) 0.17514(14) 0.0254(3) Uani 1 1 d . . . . .
C8 C 0.71076(18) 0.59606(14) 0.29954(14) 0.0229(3) Uani 1 1 d . . . . .
H8 H 0.696641 0.574493 0.223302 0.027 Uiso 1 1 calc R . . . .
C16 C 0.3342(2) 0.91351(16) 0.02962(15) 0.0306(4) Uani 1 1 d . . . . .
C21 C 0.1562(2) 0.39856(15) 0.20444(15) 0.0281(4) Uani 1 1 d . . . . .
C14 C 0.5697(2) 0.79950(16) 0.07346(15) 0.0308(4) Uani 1 1 d . . . . .
H14 H 0.632153 0.741932 0.053221 0.037 Uiso 1 1 calc R . . . .
C17 C 0.3878(2) 0.96758(15) 0.13237(15) 0.0288(4) Uani 1 1 d . . . . .
H17 H 0.325394 1.025325 0.152419 0.035 Uiso 1 1 calc R . . . .
C23 C 0.1420(2) 0.41731(18) 0.31561(16) 0.0340(4) Uani 1 1 d . . . . .
H23A H 0.243283 0.404609 0.370104 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.064835 0.360066 0.322654 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.108934 0.499199 0.324861 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.2474(2) 0.66622(15) 0.19856(15) 0.0282(4) Uani 1 1 d . . . . .
H20A H 0.214289 0.681025 0.260491 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.160711 0.681280 0.133504 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.335669 0.719814 0.204610 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.4273(2) 0.82903(17) 0.00158(15) 0.0337(4) Uani 1 1 d . . . . .
H15 H 0.392369 0.791168 -0.067916 0.040 Uiso 1 1 calc R . . . .
C10 C 0.7577(2) 1.03906(16) 0.64163(16) 0.0319(4) Uani 1 1 d . . . . .
H10A H 0.746160 1.081337 0.577043 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.855132 0.995020 0.661830 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.759911 1.097205 0.699520 0.048 Uiso 1 1 calc GR . . . .
C5AA C 0.3624(2) 0.47520(17) 0.07277(15) 0.0332(4) Uani 1 1 d . . . . .
H5AA H 0.407997 0.547690 0.055724 0.050 Uiso 1 1 calc GR . . . .
H5AB H 0.269583 0.449457 0.012579 0.050 Uiso 1 1 calc GR . . . .
H5AC H 0.438847 0.411356 0.086709 0.050 Uiso 1 1 calc GR . . . .
C22 C -0.0033(2) 0.42009(19) 0.12084(17) 0.0373(4) Uani 1 1 d . . . . .
H22A H -0.033905 0.502650 0.130351 0.056 Uiso 1 1 calc GR . . . .
H22B H -0.080906 0.364309 0.129320 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.003199 0.407066 0.049445 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.8647(2) 0.18598(15) 0.38861(18) 0.0348(4) Uani 1 1 d . . . . .
H12A H 0.929997 0.183966 0.343586 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.762860 0.148319 0.349028 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.915217 0.142278 0.452586 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.2056(2) 0.26979(16) 0.18870(17) 0.0377(4) Uani 1 1 d . . . . .
H24A H 0.203861 0.255705 0.115383 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.133182 0.213194 0.202518 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.311167 0.258282 0.238155 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.1782(2) 0.94496(19) -0.04824(17) 0.0412(5) Uani 1 1 d . . . . .
H19A H 0.095438 0.900890 -0.033351 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.174934 0.923160 -0.120890 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.162807 1.031278 -0.041118 0.062 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 O2 1.4314(12) . ?
S1 O3 1.4289(12) . ?
S1 N1 1.6606(14) . ?
S1 C13 1.7612(18) . ?
Si1 O6 1.6737(12) . ?
Si1 C21 1.8842(17) . ?
Si1 C20 1.8610(17) . ?
Si1 C5AA 1.8613(19) . ?
O6 C7 1.3731(19) . ?
O1 C6 1.3668(19) . ?
O1 C10 1.424(2) . ?
O5 C11 1.205(2) . ?
O4 C11 1.346(2) . ?
O4 C12 1.447(2) . ?
N1 C4 1.435(2) . ?
N1 C8 1.462(2) . ?
C4 C5 1.393(2) . ?
C4 C3 1.387(2) . ?
C1 C2 1.383(2) . ?
C1 C6 1.400(2) . ?
C5 C6 1.395(2) . ?
C11 C9 1.482(2) . ?
C2 C3 1.389(2) . ?
C3 C7 1.478(2) . ?
C7 C9 1.544(2) . ?
C7 C8 1.520(2) . ?
C9 C8 1.517(2) . ?
C18 C13 1.400(2) . ?
C18 C17 1.385(3) . ?
C13 C14 1.387(3) . ?
C16 C17 1.396(3) . ?
C16 C15 1.393(3) . ?
C16 C19 1.507(3) . ?
C21 C23 1.539(3) . ?
C21 C22 1.534(2) . ?
C21 C24 1.536(3) . ?
C14 C15 1.383(3) . ?

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
O2 S1 N1 105.80(7) . . ?
O2 S1 C13 108.73(8) . . ?
O3 S1 O2 120.61(7) . . ?
O3 S1 N1 105.51(7) . . ?
O3 S1 C13 108.29(8) . . ?
N1 S1 C13 107.14(7) . . ?
O6 Si1 C21 102.45(7) . . ?
O6 Si1 C20 110.55(7) . . ?
O6 Si1 C5AA 107.65(8) . . ?
C20 Si1 C21 112.41(8) . . ?
C20 Si1 C5AA 110.41(9) . . ?
C5AA Si1 C21 113.00(9) . . ?
C7 O6 Si1 126.93(10) . . ?
C6 O1 C10 117.22(13) . . ?
C11 O4 C12 115.49(14) . . ?
C4 N1 S1 121.97(11) . . ?
C4 N1 C8 107.73(12) . . ?
C8 N1 S1 118.07(11) . . ?
C5 C4 N1 127.43(14) . . ?
C3 C4 N1 110.25(13) . . ?
C3 C4 C5 122.20(15) . . ?
C2 C1 C6 120.49(15) . . ?
C4 C5 C6 116.77(15) . . ?
O5 C11 O4 124.19(15) . . ?
O5 C11 C9 125.88(16) . . ?
O4 C11 C9 109.92(15) . . ?
C1 C2 C3 118.81(15) . . ?
C4 C3 C2 120.18(15) . . ?
C4 C3 C7 110.55(14) . . ?
C2 C3 C7 129.24(15) . . ?
O6 C7 C3 119.67(13) . . ?
O6 C7 C9 118.51(13) . . ?
O6 C7 C8 128.07(14) . . ?
C3 C7 C9 112.90(13) . . ?
C3 C7 C8 104.01(13) . . ?
C8 C7 C9 59.36(10) . . ?
C11 C9 C7 117.17(14) . . ?
C11 C9 C8 116.13(15) . . ?
C8 C9 C7 59.52(10) . . ?
O1 C6 C1 114.81(14) . . ?
O1 C6 C5 123.77(15) . . ?
C5 C6 C1 121.42(15) . . ?
C17 C18 C13 118.70(16) . . ?
C18 C13 S1 119.99(13) . . ?
C14 C13 S1 119.51(13) . . ?
C14 C13 C18 120.49(17) . . ?
N1 C8 C7 107.42(13) . . ?
N1 C8 C9 113.72(14) . . ?
C9 C8 C7 61.12(10) . . ?
C17 C16 C19 120.52(17) . . ?
C15 C16 C17 118.45(17) . . ?
C15 C16 C19 121.03(18) . . ?
C23 C21 Si1 108.92(12) . . ?
C22 C21 Si1 110.52(12) . . ?
C22 C21 C23 108.39(15) . . ?
C22 C21 C24 109.58(15) . . ?
C24 C21 Si1 109.63(13) . . ?
C24 C21 C23 109.78(16) . . ?
C15 C14 C13 119.86(16) . . ?
C18 C17 C16 121.57(16) . . ?
C14 C15 C16 120.93(17) . . ?

_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_ch-ab-60x
_database_code_depnum_ccdc_archive 'CCDC 2121948'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-11-14 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H22 O4 Si'
_chemical_formula_sum            'C16 H22 O4 Si'
_chemical_formula_weight         306.42
_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'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.69050(10)
_cell_length_b                   16.32960(10)
_cell_length_c                   11.48420(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1680(10)
_cell_angle_gamma                90
_cell_volume                     1613.22(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36826
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.0740
_cell_measurement_theta_min      4.7370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_min  0.53232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            54369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.473
_diffrn_reflns_theta_min         4.740
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3236
_reflns_number_total             3403
_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_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.087
_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)+(0.0449P)²+0.6159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0906
_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 Ternary CH refined with riding coordinates:
 C2(H2), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C11(H11A,H11B,
 H11C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.57279(4) 0.75978(2) 0.29808(3) 0.02064(11) Uani 1 1 d . . . . .
O2 O 0.41877(9) 0.77403(5) 0.36782(7) 0.02008(18) Uani 1 1 d . . . . .
O1 O -0.01969(10) 0.71488(6) 0.18029(8) 0.0284(2) Uani 1 1 d . . . . .
O3 O 0.31985(12) 0.95559(6) 0.34339(9) 0.0327(2) Uani 1 1 d . . . . .
O4 O 0.17983(12) 0.92480(6) 0.48744(9) 0.0357(2) Uani 1 1 d . . . . .
C1 C 0.26521(13) 0.76427(7) 0.31682(10) 0.0189(2) Uani 1 1 d . . . . .
C5 C 0.19782(13) 0.68142(7) 0.32916(10) 0.0198(2) Uani 1 1 d . . . . .
C2 C 0.19740(14) 0.81156(7) 0.20983(10) 0.0225(2) Uani 1 1 d . . . . .
H2 H 0.2692 0.8478 0.1760 0.027 Uiso 1 1 calc R U . . .
C6 C 0.26810(14) 0.62456(7) 0.41018(10) 0.0212(2) Uani 1 1 d . . . . .
H6 H 0.3619 0.6379 0.4557 0.025 Uiso 1 1 calc R U . . .
C7 C 0.20175(15) 0.54813(7) 0.42502(11) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.05855(14) 0.66020(7) 0.25928(10) 0.0229(2) Uani 1 1 d . . . . .
C15 C 0.22836(14) 0.91219(7) 0.38339(11) 0.0245(3) Uani 1 1 d . . . . .
C14 C 0.15501(14) 0.83711(7) 0.32759(10) 0.0223(2) Uani 1 1 d . . . . .
H14 H 0.0496 0.8242 0.3430 0.027 Uiso 1 1 calc R U . . .
C8 C 0.06215(15) 0.52942(8) 0.35464(12) 0.0287(3) Uani 1 1 d . . . . .
H8 H 0.0158 0.4789 0.3631 0.034 Uiso 1 1 calc R U . . .
C3 C 0.07995(15) 0.76724(8) 0.12319(11) 0.0271(3) Uani 1 1 d . . . . .
H3A H 0.0168 0.8071 0.0753 0.033 Uiso 1 1 calc R U . . .
H3B H 0.1341 0.7345 0.0714 0.033 Uiso 1 1 calc R U . . .
C9 C -0.00934(15) 0.58450(8) 0.27217(12) 0.0286(3) Uani 1 1 d . . . . .
H9 H -0.1023 0.5707 0.2258 0.034 Uiso 1 1 calc R U . . .
C12 C 0.73554(15) 0.74535(8) 0.41899(12) 0.0279(3) Uani 1 1 d . . . . .
H12A H 0.7556 0.7959 0.4611 0.042 Uiso 1 1 calc R U . . .
H12B H 0.8269 0.7288 0.3869 0.042 Uiso 1 1 calc R U . . .
H12C H 0.7085 0.7038 0.4717 0.042 Uiso 1 1 calc R U . . .
C10 C 0.27958(16) 0.48842(8) 0.51506(12) 0.0301(3) Uani 1 1 d . . . . .
H10A H 0.3736 0.4684 0.4902 0.045 Uiso 1 1 calc R U . . .
H10B H 0.2108 0.4434 0.5227 0.045 Uiso 1 1 calc R U . . .
H10C H 0.3039 0.5155 0.5896 0.045 Uiso 1 1 calc R U . . .
C13 C 0.60841(16) 0.85240(9) 0.21168(12) 0.0327(3) Uani 1 1 d . . . . .
H13A H 0.5415 0.8514 0.1376 0.049 Uiso 1 1 calc R U . . .
H13B H 0.7149 0.8531 0.1982 0.049 Uiso 1 1 calc R U . . .
H13C H 0.5872 0.9006 0.2546 0.049 Uiso 1 1 calc R U . . .
C11 C 0.54262(17) 0.66927(9) 0.19994(13) 0.0352(3) Uani 1 1 d . . . . .
H11A H 0.5275 0.6215 0.2457 0.053 Uiso 1 1 calc R U . . .
H11B H 0.6322 0.6617 0.1609 0.053 Uiso 1 1 calc R U . . .
H11C H 0.4525 0.6778 0.1424 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2474(2) 0.99488(10) 0.55325(15) 0.0471(4) Uani 1 1 d . . . . .
H16A H 0.2119 1.0443 0.5128 0.071 Uiso 1 1 calc R U . . .
H16B H 0.3587 0.9919 0.5603 0.071 Uiso 1 1 calc R U . . .
H16C H 0.2164 0.9948 0.6302 0.071 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
Si1 O2 1.6710(9) . ?
Si1 C12 1.8509(13) . ?
Si1 C13 1.8589(14) . ?
Si1 C11 1.8545(14) . ?
O2 C1 1.3883(14) . ?
O1 C4 1.3810(15) . ?
O1 C3 1.4396(16) . ?
O3 C15 1.2039(16) . ?
O4 C15 1.3384(16) . ?
O4 C16 1.4491(17) . ?
C1 C5 1.4890(15) . ?
C1 C2 1.4992(16) . ?
C1 C14 1.5430(16) . ?
C5 C6 1.3926(16) . ?
C5 C4 1.3974(16) . ?
C2 H2 0.9800 . ?
C2 C14 1.5101(16) . ?
C2 C3 1.5057(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.3955(17) . ?
C7 C8 1.3928(19) . ?
C7 C10 1.5095(17) . ?
C4 C9 1.3867(17) . ?
C15 C14 1.4846(17) . ?
C14 H14 0.9800 . ?
C8 H8 0.9300 . ?
C8 C9 1.387(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C9 H9 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
O2 Si1 C12 103.70(5) . . ?
O2 Si1 C13 110.36(6) . . ?
O2 Si1 C11 110.40(6) . . ?
C12 Si1 C13 109.67(6) . . ?
C12 Si1 C11 112.43(7) . . ?
C11 Si1 C13 110.12(7) . . ?
C1 O2 Si1 124.70(7) . . ?
C4 O1 C3 114.29(9) . . ?
C15 O4 C16 115.55(11) . . ?
O2 C1 C5 115.57(10) . . ?
O2 C1 C2 121.94(10) . . ?
O2 C1 C14 116.62(9) . . ?
C5 C1 C2 115.59(10) . . ?
C5 C1 C14 115.84(10) . . ?
C2 C1 C14 59.50(8) . . ?
C6 C5 C1 121.89(10) . . ?
C6 C5 C4 118.70(11) . . ?
C4 C5 C1 119.40(10) . . ?
C1 C2 H2 116.0 . . ?
C1 C2 C14 61.69(7) . . ?
C1 C2 C3 116.40(10) . . ?
C14 C2 H2 116.0 . . ?
C3 C2 H2 116.0 . . ?
C3 C2 C14 119.73(10) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.89(11) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C10 120.58(11) . . ?
C8 C7 C6 117.79(12) . . ?
C8 C7 C10 121.63(11) . . ?
O1 C4 C5 121.49(11) . . ?
O1 C4 C9 117.98(11) . . ?
C9 C4 C5 120.44(12) . . ?
O3 C15 O4 124.00(12) . . ?
O3 C15 C14 126.00(12) . . ?
O4 C15 C14 110.00(10) . . ?
C1 C14 H14 117.1 . . ?
C2 C14 C1 58.81(7) . . ?
C2 C14 H14 117.1 . . ?
C15 C14 C1 115.97(10) . . ?
C15 C14 C2 118.05(10) . . ?
C15 C14 H14 117.1 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.51(12) . . ?
C9 C8 H8 119.2 . . ?
O1 C3 C2 112.31(10) . . ?
O1 C3 H3A 109.1 . . ?
O1 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C4 C9 C8 119.65(12) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 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
Si1 O2 C1 C5 92.01(11) . . . . ?
Si1 O2 C1 C2 -57.60(14) . . . . ?
Si1 O2 C1 C14 -126.71(9) . . . . ?
O2 C1 C5 C6 15.66(16) . . . . ?
O2 C1 C5 C4 -165.56(10) . . . . ?
O2 C1 C2 C14 -104.21(12) . . . . ?
O2 C1 C2 C3 144.60(11) . . . . ?
O2 C1 C14 C2 113.05(11) . . . . ?
O2 C1 C14 C15 4.59(15) . . . . ?
O1 C4 C9 C8 -176.97(11) . . . . ?
O3 C15 C14 C1 66.91(16) . . . . ?
O3 C15 C14 C2 0.07(18) . . . . ?
O4 C15 C14 C1 -112.14(12) . . . . ?
O4 C15 C14 C2 -178.98(10) . . . . ?
C1 C5 C6 C7 177.41(11) . . . . ?
C1 C5 C4 O1 -1.15(17) . . . . ?
C1 C5 C4 C9 -177.67(11) . . . . ?
C1 C2 C14 C15 104.91(11) . . . . ?
C1 C2 C3 O1 37.63(15) . . . . ?
C5 C1 C2 C14 106.18(11) . . . . ?
C5 C1 C2 C3 -5.01(16) . . . . ?
C5 C1 C14 C2 -105.77(11) . . . . ?
C5 C1 C14 C15 145.77(11) . . . . ?
C5 C6 C7 C8 0.76(18) . . . . ?
C5 C6 C7 C10 -178.98(11) . . . . ?
C5 C4 C9 C8 -0.33(19) . . . . ?
C2 C1 C5 C6 167.24(11) . . . . ?
C2 C1 C5 C4 -13.99(16) . . . . ?
C2 C1 C14 C15 -108.46(12) . . . . ?
C6 C5 C4 O1 177.67(11) . . . . ?
C6 C5 C4 C9 1.14(17) . . . . ?
C6 C7 C8 C9 0.09(18) . . . . ?
C7 C8 C9 C4 -0.30(19) . . . . ?
C4 O1 C3 C2 -53.32(14) . . . . ?
C4 C5 C6 C7 -1.38(17) . . . . ?
C14 C1 C5 C6 -125.93(12) . . . . ?
C14 C1 C5 C4 52.85(15) . . . . ?
C14 C1 C2 C3 -111.19(12) . . . . ?
C14 C2 C3 O1 -33.33(16) . . . . ?
C3 O1 C4 C5 36.04(15) . . . . ?
C3 O1 C4 C9 -147.35(11) . . . . ?
C3 C2 C14 C1 105.90(12) . . . . ?
C3 C2 C14 C15 -149.19(11) . . . . ?
C12 Si1 O2 C1 -160.58(9) . . . . ?
C10 C7 C8 C9 179.83(12) . . . . ?
C13 Si1 O2 C1 82.03(10) . . . . ?
C11 Si1 O2 C1 -39.94(11) . . . . ?
C16 O4 C15 O3 -1.2(2) . . . . ?
C16 O4 C15 C14 177.87(12) . . . . ?

_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_dp-337x
_database_code_depnum_ccdc_archive 'CCDC 2121947'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-11-14 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H29 N O6 S Si'
_chemical_formula_sum            'C23 H29 N O6 S Si'
_chemical_formula_weight         475.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.775(9)
_cell_length_b                   5.7030(11)
_cell_length_c                   18.310(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.58(3)
_cell_angle_gamma                90
_cell_volume                     4713.3(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    156
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.87
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28866
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_min         0.902
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3426
_reflns_number_total             5024
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1241
_refine_ls_restrained_S_all      1.085
_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)+(0.1973P)²+87.1554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3823
_refine_ls_wR_factor_ref         0.4207
_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 Ternary CH refined with riding coordinates:
 C2(H2), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C18(H18), C22(H22), C19(H19), C21(H21)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C13(H13A,H13B,
 H13C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68350(4) 0.6692(3) 0.72652(11) 0.0393(5) Uani 1 1 d . . . . .
Si1 Si 0.53507(5) 0.7906(4) 0.63066(13) 0.0391(6) Uani 1 1 d . . . . .
O1 O 0.56185(12) 0.6022(9) 0.6626(3) 0.0383(12) Uani 1 1 d . . . . .
O5 O 0.59093(13) 0.3203(9) 0.8306(3) 0.0410(13) Uani 1 1 d . . . . .
O3 O 0.68356(12) 0.4189(9) 0.7325(3) 0.0425(13) Uani 1 1 d . . . . .
O4 O 0.68584(12) 0.8078(10) 0.7922(3) 0.0422(13) Uani 1 1 d . . . . .
O6 O 0.57151(13) 0.6827(10) 0.8317(3) 0.0435(13) Uani 1 1 d . . . . .
O2 O 0.65768(13) 0.2319(11) 0.4713(3) 0.0480(14) Uani 1 1 d . . . . .
N1 N 0.65276(14) 0.7521(11) 0.6728(4) 0.0392(14) Uani 1 1 d . . . . .
C3 C 0.59257(16) 0.6373(13) 0.6748(4) 0.0365(16) Uani 1 1 d . . . . .
C5 C 0.63847(17) 0.5968(13) 0.6172(4) 0.0376(16) Uani 1 1 d . . . . .
C12 C 0.58851(17) 0.5464(13) 0.8095(4) 0.0378(16) Uani 1 1 d . . . . .
C6 C 0.59441(18) 0.3917(13) 0.5618(4) 0.0389(16) Uani 1 1 d . . . . .
H6 H 0.5743 0.3619 0.5584 0.047 Uiso 1 1 calc R U . . .
C4 C 0.60825(17) 0.5430(13) 0.6162(4) 0.0398(17) Uani 1 1 d . . . . .
C14 C 0.53322(19) 1.0361(14) 0.6960(5) 0.0460(19) Uani 1 1 d . . . . .
H14A H 0.5359 0.9766 0.7457 0.069 Uiso 1 1 calc R U . . .
H14B H 0.5143 1.1115 0.6845 0.069 Uiso 1 1 calc R U . . .
H14C H 0.5486 1.1473 0.6917 0.069 Uiso 1 1 calc R U . . .
C2 C 0.60673(18) 0.8380(13) 0.7200(4) 0.0398(17) Uani 1 1 d . . . . .
H2 H 0.5932 0.9506 0.7373 0.048 Uiso 1 1 calc R U . . .
C8 C 0.63998(18) 0.3317(14) 0.5161(4) 0.0401(17) Uani 1 1 d . . . . .
C17 C 0.71171(18) 0.7521(14) 0.6777(4) 0.0408(17) Uani 1 1 d . . . . .
C1 C 0.63430(17) 0.9396(13) 0.6962(5) 0.0407(17) Uani 1 1 d . . . . .
H1A H 0.6286 1.0480 0.6555 0.049 Uiso 1 1 calc R U . . .
H1B H 0.6456 1.0258 0.7371 0.049 Uiso 1 1 calc R U . . .
C9 C 0.65395(17) 0.4913(14) 0.5672(4) 0.0397(16) Uani 1 1 d . . . . .
H9 H 0.6738 0.5279 0.5680 0.048 Uiso 1 1 calc R U . . .
C11 C 0.60815(17) 0.5966(14) 0.7551(4) 0.0386(16) Uani 1 1 d . . . . .
H11 H 0.6273 0.5158 0.7620 0.046 Uiso 1 1 calc R U . . .
C20 C 0.75830(18) 0.8814(15) 0.6059(5) 0.0437(18) Uani 1 1 d . . . . .
C10 C 0.6458(2) 0.0433(15) 0.4244(5) 0.0474(19) Uani 1 1 d . . . . .
H10A H 0.6289 0.0977 0.3902 0.071 Uiso 1 1 calc R U . . .
H10B H 0.6398 -0.0810 0.4541 0.071 Uiso 1 1 calc R U . . .
H10C H 0.6606 -0.0138 0.3975 0.071 Uiso 1 1 calc R U . . .
C7 C 0.61018(19) 0.2832(14) 0.5120(4) 0.0419(18) Uani 1 1 d . . . . .
H7 H 0.6007 0.1795 0.4765 0.050 Uiso 1 1 calc R U . . .
C18 C 0.70994(19) 0.9616(15) 0.6392(5) 0.0467(19) Uani 1 1 d . . . . .
H18 H 0.6936 1.0590 0.6378 0.056 Uiso 1 1 calc R U . . .
C22 C 0.73674(18) 0.6064(15) 0.6814(5) 0.0444(18) Uani 1 1 d . . . . .
H22 H 0.7379 0.4662 0.7076 0.053 Uiso 1 1 calc R U . . .
C15 C 0.50105(18) 0.6101(15) 0.6218(5) 0.0475(19) Uani 1 1 d . . . . .
H15A H 0.5022 0.4853 0.5871 0.071 Uiso 1 1 calc R U . . .
H15B H 0.4841 0.7062 0.6044 0.071 Uiso 1 1 calc R U . . .
H15C H 0.4992 0.5451 0.6692 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5723(2) 0.2496(15) 0.8821(5) 0.0474(19) Uani 1 1 d . . . . .
H13A H 0.5526 0.3075 0.8660 0.071 Uiso 1 1 calc R U . . .
H13B H 0.5799 0.3124 0.9302 0.071 Uiso 1 1 calc R U . . .
H13C H 0.5719 0.0815 0.8848 0.071 Uiso 1 1 calc R U . . .
C19 C 0.73319(19) 1.0244(15) 0.6026(5) 0.0476(19) Uani 1 1 d . . . . .
H19 H 0.7320 1.1631 0.5756 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7596(2) 0.6755(15) 0.6452(5) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.7762 0.5802 0.6475 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5409(2) 0.8998(16) 0.5386(5) 0.0481(19) Uani 1 1 d . . . . .
H16A H 0.5616 0.9319 0.5399 0.072 Uiso 1 1 calc R U . . .
H16B H 0.5297 1.0409 0.5268 0.072 Uiso 1 1 calc R U . . .
H16C H 0.5345 0.7830 0.5017 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7833(2) 0.9565(17) 0.5649(5) 0.052(2) Uani 1 1 d . . . . .
H23A H 0.7789 0.9038 0.5144 0.077 Uiso 1 1 calc R U . . .
H23B H 0.8016 0.8884 0.5886 0.077 Uiso 1 1 calc R U . . .
H23C H 0.7849 1.1243 0.5659 0.077 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 1.432(6) . ?
S1 O4 1.429(6) . ?
S1 N1 1.646(7) . ?
S1 C17 1.753(8) . ?
Si1 O1 1.662(6) . ?
Si1 C14 1.853(9) . ?
Si1 C15 1.851(9) . ?
Si1 C16 1.857(9) . ?
O1 C3 1.401(9) . ?
O5 C12 1.346(9) . ?
O5 C13 1.431(10) . ?
O6 C12 1.217(9) . ?
O2 C8 1.369(9) . ?
O2 C10 1.426(10) . ?
N1 C5 1.425(10) . ?
N1 C1 1.470(10) . ?
C3 C4 1.488(11) . ?
C3 C2 1.495(11) . ?
C3 C11 1.541(11) . ?
C5 C4 1.414(11) . ?
C5 C9 1.385(11) . ?
C12 C11 1.476(10) . ?
C6 H6 0.9300 . ?
C6 C4 1.389(11) . ?
C6 C7 1.398(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C2 H2 0.9800 . ?
C2 C1 1.517(11) . ?
C2 C11 1.517(11) . ?
C8 C9 1.383(11) . ?
C8 C7 1.382(11) . ?
C17 C18 1.382(12) . ?
C17 C22 1.408(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C9 H9 0.9300 . ?
C11 H11 0.9800 . ?
C20 C19 1.402(12) . ?
C20 C21 1.373(12) . ?
C20 C23 1.529(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.396(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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 108.8(3) . . ?
O3 S1 C17 108.4(4) . . ?
O4 S1 O3 119.2(4) . . ?
O4 S1 N1 106.3(3) . . ?
O4 S1 C17 108.8(4) . . ?
N1 S1 C17 104.3(4) . . ?
O1 Si1 C14 111.8(3) . . ?
O1 Si1 C15 103.4(3) . . ?
O1 Si1 C16 109.1(4) . . ?
C14 Si1 C16 111.2(4) . . ?
C15 Si1 C14 110.4(4) . . ?
C15 Si1 C16 110.7(4) . . ?
C3 O1 Si1 128.7(5) . . ?
C12 O5 C13 115.5(6) . . ?
C8 O2 C10 118.0(6) . . ?
C5 N1 S1 119.6(5) . . ?
C5 N1 C1 116.3(6) . . ?
C1 N1 S1 120.7(5) . . ?
O1 C3 C4 115.1(6) . . ?
O1 C3 C2 122.0(6) . . ?
O1 C3 C11 115.1(6) . . ?
C4 C3 C2 117.3(6) . . ?
C4 C3 C11 115.6(6) . . ?
C2 C3 C11 59.9(5) . . ?
C4 C5 N1 118.4(7) . . ?
C9 C5 N1 121.2(7) . . ?
C9 C5 C4 120.3(7) . . ?
O5 C12 C11 110.4(6) . . ?
O6 C12 O5 122.9(7) . . ?
O6 C12 C11 126.6(7) . . ?
C4 C6 H6 119.4 . . ?
C4 C6 C7 121.3(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C4 C3 120.0(7) . . ?
C6 C4 C3 121.7(7) . . ?
C6 C4 C5 118.2(7) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C2 H2 116.2 . . ?
C3 C2 C1 116.0(7) . . ?
C3 C2 C11 61.6(5) . . ?
C1 C2 H2 116.2 . . ?
C1 C2 C11 119.3(7) . . ?
C11 C2 H2 116.2 . . ?
O2 C8 C9 115.2(7) . . ?
O2 C8 C7 124.2(7) . . ?
C9 C8 C7 120.6(7) . . ?
C18 C17 S1 120.5(6) . . ?
C18 C17 C22 120.8(8) . . ?
C22 C17 S1 118.6(6) . . ?
N1 C1 C2 110.6(6) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C3 C11 H11 117.1 . . ?
C12 C11 C3 115.8(7) . . ?
C12 C11 C2 118.3(7) . . ?
C12 C11 H11 117.1 . . ?
C2 C11 C3 58.5(5) . . ?
C2 C11 H11 117.1 . . ?
C19 C20 C23 119.3(8) . . ?
C21 C20 C19 118.9(8) . . ?
C21 C20 C23 121.7(8) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(7) . . ?
C8 C7 H7 120.4 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(8) . . ?
C19 C18 H18 120.6 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.9(8) . . ?
C21 C22 H22 120.6 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(8) . . ?
C18 C19 H19 119.5 . . ?
C20 C21 C22 121.6(8) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C5 C4 125.9(7) . . . . ?
S1 N1 C5 C9 -51.1(9) . . . . ?
S1 N1 C1 C2 -105.0(7) . . . . ?
S1 C17 C18 C19 178.4(7) . . . . ?
S1 C17 C22 C21 -177.6(7) . . . . ?
Si1 O1 C3 C4 -100.6(7) . . . . ?
Si1 O1 C3 C2 52.3(9) . . . . ?
Si1 O1 C3 C11 121.2(6) . . . . ?
O1 C3 C4 C5 171.1(7) . . . . ?
O1 C3 C4 C6 -12.4(10) . . . . ?
O1 C3 C2 C1 -146.7(7) . . . . ?
O1 C3 C2 C11 102.4(8) . . . . ?
O1 C3 C11 C12 -5.1(10) . . . . ?
O1 C3 C11 C2 -113.9(7) . . . . ?
O5 C12 C11 C3 108.6(8) . . . . ?
O5 C12 C11 C2 175.2(7) . . . . ?
O3 S1 N1 C5 -27.5(7) . . . . ?
O3 S1 N1 C1 130.9(6) . . . . ?
O3 S1 C17 C18 154.8(7) . . . . ?
O3 S1 C17 C22 -28.2(8) . . . . ?
O4 S1 N1 C5 -157.1(6) . . . . ?
O4 S1 N1 C1 1.3(7) . . . . ?
O4 S1 C17 C18 -74.2(8) . . . . ?
O4 S1 C17 C22 102.9(7) . . . . ?
O6 C12 C11 C3 -69.1(11) . . . . ?
O6 C12 C11 C2 -2.5(12) . . . . ?
O2 C8 C9 C5 -177.6(7) . . . . ?
O2 C8 C7 C6 178.5(7) . . . . ?
N1 S1 C17 C18 39.0(8) . . . . ?
N1 S1 C17 C22 -144.0(7) . . . . ?
N1 C5 C4 C3 -3.4(11) . . . . ?
N1 C5 C4 C6 180.0(7) . . . . ?
N1 C5 C9 C8 176.6(7) . . . . ?
C3 C2 C1 N1 -38.9(10) . . . . ?
C3 C2 C11 C12 -104.5(8) . . . . ?
C5 N1 C1 C2 54.1(9) . . . . ?
C4 C3 C2 C1 5.6(10) . . . . ?
C4 C3 C2 C11 -105.2(7) . . . . ?
C4 C3 C11 C12 -143.2(7) . . . . ?
C4 C3 C11 C2 108.1(7) . . . . ?
C4 C5 C9 C8 -0.3(12) . . . . ?
C4 C6 C7 C8 -1.4(12) . . . . ?
C14 Si1 O1 C3 -66.3(7) . . . . ?
C2 C3 C4 C5 16.9(11) . . . . ?
C2 C3 C4 C6 -166.6(7) . . . . ?
C2 C3 C11 C12 108.7(8) . . . . ?
C17 S1 N1 C5 88.0(6) . . . . ?
C17 S1 N1 C1 -113.6(6) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
C17 C22 C21 C20 -0.2(13) . . . . ?
C1 N1 C5 C4 -33.5(10) . . . . ?
C1 N1 C5 C9 149.5(7) . . . . ?
C1 C2 C11 C3 -105.5(8) . . . . ?
C1 C2 C11 C12 150.0(7) . . . . ?
C9 C5 C4 C3 173.6(7) . . . . ?
C9 C5 C4 C6 -3.0(11) . . . . ?
C9 C8 C7 C6 -2.0(12) . . . . ?
C11 C3 C4 C5 -50.9(10) . . . . ?
C11 C3 C4 C6 125.6(8) . . . . ?
C11 C3 C2 C1 110.8(8) . . . . ?
C11 C2 C1 N1 31.5(10) . . . . ?
C10 O2 C8 C9 171.6(7) . . . . ?
C10 O2 C8 C7 -8.9(12) . . . . ?
C7 C6 C4 C3 -172.7(7) . . . . ?
C7 C6 C4 C5 3.9(12) . . . . ?
C7 C8 C9 C5 2.9(12) . . . . ?
C18 C17 C22 C21 -0.6(13) . . . . ?
C22 C17 C18 C19 1.4(13) . . . . ?
C15 Si1 O1 C3 174.9(6) . . . . ?
C13 O5 C12 O6 -0.7(11) . . . . ?
C13 O5 C12 C11 -178.5(7) . . . . ?
C19 C20 C21 C22 0.0(13) . . . . ?
C21 C20 C19 C18 0.9(13) . . . . ?
C16 Si1 O1 C3 57.1(7) . . . . ?
C23 C20 C19 C18 179.9(8) . . . . ?
C23 C20 C21 C22 -179.0(8) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT084_dp-337x             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: This is due to the poor diffraction of the very small crystal, even despite the use of a synchrotron source. 
;
_vrf_PLAT340_dp-337x             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01137 Ang.  
RESPONSE: This is due to the poor diffraction of the very small crystal, even despite the use of a synchrotron source. 
;
####################################################################### 
# 
# 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_dp-339x
_database_code_depnum_ccdc_archive 'CCDC 2121949'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-11-14 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H29 N O5 S Si'
_chemical_formula_sum            'C23 H29 N O5 S Si'
_chemical_formula_weight         459.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   8.9200(18)
_cell_length_b                   18.338(4)
_cell_length_c                   14.723(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.61(3)
_cell_angle_gamma                90
_cell_volume                     2374.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.7
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36729
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.088
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.724
_reflns_number_gt                11602
_reflns_number_total             12315
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 5109 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.072
_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)+(0.0843P)²+0.0886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1310
_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 Ternary CH refined with riding coordinates:
 C26(H26), C3(H3), C2(H2), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C40(H40), C33(H33), C9(H9), C44(H44), C15(H15), C19(H19), C43(H43),
 C32(H32), C7(H7), C10(H10), C18(H18), C41(H41), C16(H16)
2.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C38(H38A,H38B,H38C), C11(H11A,H11B,H11C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C13(H13A,H13B,H13C), C22(H22A,
 H22B,H22C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C),
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.20453(6) 0.38762(3) 0.44565(4) 0.01688(13) Uani 1 1 d . . . . .
S2 S 0.29958(7) 0.62034(3) 0.36316(4) 0.01824(13) Uani 1 1 d . . . . .
Si1 Si 0.31608(7) 0.34077(4) 0.16606(4) 0.01893(15) Uani 1 1 d . . . . .
Si2 Si 0.82918(8) 0.65816(4) 0.08509(5) 0.02101(15) Uani 1 1 d . . . . .
O3 O 0.13814(19) 0.31087(11) 0.16576(11) 0.0183(3) Uani 1 1 d . . . . .
O1 O -0.2928(2) 0.32241(12) 0.44374(13) 0.0230(4) Uani 1 1 d . . . . .
O8 O 0.6521(2) 0.68827(11) 0.08441(11) 0.0198(3) Uani 1 1 d . . . . .
O9 O 0.2354(2) 0.67608(12) -0.02149(12) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.2261(2) 0.55486(11) 0.32483(13) 0.0249(4) Uani 1 1 d . . . . .
O2 O -0.2729(2) 0.45371(11) 0.40585(13) 0.0222(4) Uani 1 1 d . . . . .
O7 O 0.2152(2) 0.68701(11) 0.35926(14) 0.0246(4) Uani 1 1 d . . . . .
O4 O -0.0745(3) 0.41535(14) 0.04931(14) 0.0319(5) Uani 1 1 d . . . . .
N1 N -0.0617(2) 0.37137(12) 0.39242(13) 0.0167(4) Uani 1 1 d . . . . .
O10 O 0.4175(2) 0.59368(13) -0.03601(13) 0.0292(4) Uani 1 1 d . . . . .
O5 O -0.2789(2) 0.34604(14) 0.06118(13) 0.0286(5) Uani 1 1 d . . . . .
N2 N 0.4441(3) 0.63287(13) 0.30961(14) 0.0192(4) Uani 1 1 d . . . . .
C39 C -0.1294(3) 0.40703(14) 0.56183(16) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.5607(3) 0.67170(14) 0.14903(15) 0.0163(4) Uani 1 1 d . . . . .
C30 C 0.0246(3) 0.25488(14) 0.46857(15) 0.0167(4) Uani 1 1 d . . . . .
H30 H -0.0128 0.2696 0.5225 0.020 Uiso 1 1 calc R U . . .
C29 C 0.0058(3) 0.30075(13) 0.39194(15) 0.0154(4) Uani 1 1 d . . . . .
C14 C 0.3729(3) 0.60187(14) 0.47940(16) 0.0185(4) Uani 1 1 d . . . . .
C26 C -0.1076(3) 0.36459(14) 0.19541(16) 0.0183(4) Uani 1 1 d . . . . .
H26 H -0.1930 0.3505 0.2281 0.022 Uiso 1 1 calc R U . . .
C40 C -0.1724(3) 0.36446(16) 0.63098(18) 0.0242(5) Uani 1 1 d . . . . .
H40 H -0.2381 0.3238 0.6164 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1351(3) 0.21295(15) 0.31131(16) 0.0191(5) Uani 1 1 d . . . . .
H33 H 0.1741 0.1981 0.2580 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6741(3) 0.83288(16) 0.30739(17) 0.0215(5) Uani 1 1 d . . . . .
H9 H 0.7267 0.8778 0.3058 0.026 Uiso 1 1 calc R U . . .
C44 C -0.0320(3) 0.46617(16) 0.58219(17) 0.0226(5) Uani 1 1 d . . . . .
H44 H -0.0033 0.4948 0.5341 0.027 Uiso 1 1 calc R U . . .
C46 C 0.1188(3) 0.14022(15) 0.55223(17) 0.0217(5) Uani 1 1 d . . . . .
H46A H 0.1500 0.1705 0.6069 0.033 Uiso 1 1 calc R U . . .
H46B H 0.1973 0.1036 0.5479 0.033 Uiso 1 1 calc R U . . .
H46C H 0.0228 0.1157 0.5570 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0620(3) 0.27987(13) 0.31145(15) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.4755(3) 0.54428(16) 0.50018(17) 0.0218(5) Uani 1 1 d . . . . .
H15 H 0.5081 0.5169 0.4523 0.026 Uiso 1 1 calc R U . . .
C1 C 0.5064(3) 0.57260(15) 0.26157(17) 0.0208(5) Uani 1 1 d . . . . .
H1A H 0.4402 0.5292 0.2608 0.025 Uiso 1 1 calc R U . . .
H1B H 0.6088 0.5596 0.2947 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0974(3) 0.18767(14) 0.46723(16) 0.0185(4) Uani 1 1 d . . . . .
C34 C -0.1472(3) 0.37938(16) 0.09488(16) 0.0216(5) Uani 1 1 d . . . . .
C19 C 0.3273(3) 0.64285(17) 0.54914(19) 0.0263(6) Uani 1 1 d . . . . .
H19 H 0.2598 0.6829 0.5348 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3979(3) 0.64450(15) 0.11193(16) 0.0190(5) Uani 1 1 d . . . . .
H3 H 0.3157 0.6616 0.1454 0.023 Uiso 1 1 calc R U . . .
C43 C 0.0230(4) 0.48290(17) 0.67409(18) 0.0267(5) Uani 1 1 d . . . . .
H43 H 0.0896 0.5232 0.6886 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5204(3) 0.70112(14) 0.31040(15) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.5779(3) 0.72135(13) 0.23089(15) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.5165(3) 0.59474(15) 0.16430(16) 0.0193(5) Uani 1 1 d . . . . .
H2 H 0.5592 0.5572 0.1265 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6173(3) 0.81281(15) 0.38690(16) 0.0188(4) Uani 1 1 d . . . . .
C32 C 0.1523(3) 0.16716(15) 0.38790(17) 0.0204(5) Uani 1 1 d . . . . .
H32 H 0.2021 0.1215 0.3859 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0197(3) 0.40929(14) 0.24936(15) 0.0177(4) Uani 1 1 d . . . . .
H25 H 0.0689 0.4456 0.2130 0.021 Uiso 1 1 calc R U . . .
C38 C 0.3988(3) 0.37426(16) 0.28224(18) 0.0242(5) Uani 1 1 d . . . . .
H38A H 0.3335 0.4125 0.3010 0.036 Uiso 1 1 calc R U . . .
H38B H 0.5004 0.3942 0.2810 0.036 Uiso 1 1 calc R U . . .
H38C H 0.4064 0.3338 0.3263 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3552(3) 0.63387(15) 0.01106(16) 0.0201(5) Uani 1 1 d . . . . .
C42 C -0.0187(4) 0.44107(18) 0.74492(19) 0.0285(6) Uani 1 1 d . . . . .
C11 C 0.6420(3) 0.85926(16) 0.47202(18) 0.0234(5) Uani 1 1 d . . . . .
H11A H 0.7015 0.8320 0.5229 0.035 Uiso 1 1 calc R U . . .
H11B H 0.5434 0.8725 0.4884 0.035 Uiso 1 1 calc R U . . .
H11C H 0.6970 0.9036 0.4604 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5412(3) 0.74674(15) 0.38737(15) 0.0186(4) Uani 1 1 d . . . . .
H7 H 0.5027 0.7324 0.4410 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6541(3) 0.78740(15) 0.23067(16) 0.0197(5) Uani 1 1 d . . . . .
H10 H 0.6932 0.8018 0.1772 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0110(3) 0.43052(14) 0.34797(16) 0.0178(4) Uani 1 1 d . . . . .
H24A H 0.1146 0.4395 0.3823 0.021 Uiso 1 1 calc R U . . .
H24B H -0.0486 0.4760 0.3486 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3816(4) 0.62459(19) 0.64016(19) 0.0317(6) Uani 1 1 d . . . . .
H18 H 0.3492 0.6520 0.6881 0.038 Uiso 1 1 calc R U . . .
C41 C -0.1171(4) 0.38262(18) 0.72245(18) 0.0295(6) Uani 1 1 d . . . . .
H41 H -0.1474 0.3544 0.7704 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0501(3) 0.33071(14) 0.23156(15) 0.0166(4) Uani 1 1 d . . . . .
C16 C 0.5289(3) 0.52778(16) 0.59174(17) 0.0243(5) Uani 1 1 d . . . . .
H16 H 0.5988 0.4887 0.6063 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4823(4) 0.56712(17) 0.66269(18) 0.0267(6) Uani 1 1 d . . . . .
C35 C -0.3293(4) 0.3539(2) -0.0369(2) 0.0393(8) Uani 1 1 d . . . . .
H35A H -0.2512 0.3347 -0.0701 0.059 Uiso 1 1 calc R U . . .
H35B H -0.3466 0.4056 -0.0520 0.059 Uiso 1 1 calc R U . . .
H35C H -0.4241 0.3267 -0.0552 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4267(3) 0.26116(19) 0.1377(2) 0.0316(6) Uani 1 1 d . . . . .
H37A H 0.4162 0.2212 0.1805 0.047 Uiso 1 1 calc R U . . .
H37B H 0.5341 0.2747 0.1432 0.047 Uiso 1 1 calc R U . . .
H37C H 0.3884 0.2454 0.0745 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3124(4) 0.4138(2) 0.0782(2) 0.0364(7) Uani 1 1 d . . . . .
H36A H 0.2593 0.3960 0.0187 0.055 Uiso 1 1 calc R U . . .
H36B H 0.4168 0.4273 0.0727 0.055 Uiso 1 1 calc R U . . .
H36C H 0.2591 0.4565 0.0970 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1815(3) 0.67204(19) -0.11941(18) 0.0298(6) Uani 1 1 d . . . . .
H13A H 0.2633 0.6865 -0.1526 0.045 Uiso 1 1 calc R U . . .
H13B H 0.0947 0.7050 -0.1359 0.045 Uiso 1 1 calc R U . . .
H13C H 0.1500 0.6220 -0.1362 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8305(4) 0.6070(2) -0.0231(2) 0.0329(7) Uani 1 1 d . . . . .
H22A H 0.7492 0.5705 -0.0306 0.049 Uiso 1 1 calc R U . . .
H22B H 0.9289 0.5826 -0.0206 0.049 Uiso 1 1 calc R U . . .
H22C H 0.8142 0.6409 -0.0753 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5424(5) 0.5468(2) 0.7618(2) 0.0452(9) Uani 1 1 d . . . . .
H20A H 0.6522 0.5557 0.7751 0.068 Uiso 1 1 calc R U . . .
H20B H 0.5223 0.4951 0.7714 0.068 Uiso 1 1 calc R U . . .
H20C H 0.4916 0.5765 0.8030 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8901(4) 0.5980(2) 0.1862(2) 0.0371(7) Uani 1 1 d . . . . .
H21A H 0.8661 0.6215 0.2418 0.056 Uiso 1 1 calc R U . . .
H21B H 1.0000 0.5896 0.1933 0.056 Uiso 1 1 calc R U . . .
H21C H 0.8364 0.5513 0.1767 0.056 Uiso 1 1 calc R U . . .
C45 C 0.0422(5) 0.4595(2) 0.8441(2) 0.0429(9) Uani 1 1 d . . . . .
H45A H 0.1493 0.4737 0.8500 0.064 Uiso 1 1 calc R U . . .
H45B H 0.0331 0.4169 0.8829 0.064 Uiso 1 1 calc R U . . .
H45C H -0.0164 0.5001 0.8638 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9524(4) 0.7401(2) 0.0901(3) 0.0412(8) Uani 1 1 d . . . . .
H23A H 0.9107 0.7739 0.0407 0.062 Uiso 1 1 calc R U . . .
H23B H 1.0552 0.7255 0.0824 0.062 Uiso 1 1 calc R U . . .
H23C H 0.9564 0.7642 0.1499 0.062 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 O1 1.430(2) . ?
S1 O2 1.4370(19) . ?
S1 N1 1.631(2) . ?
S1 C39 1.766(2) . ?
S2 O6 1.437(2) . ?
S2 O7 1.432(2) . ?
S2 N2 1.635(2) . ?
S2 C14 1.760(3) . ?
Si1 O3 1.6786(19) . ?
Si1 C38 1.851(3) . ?
Si1 C37 1.848(3) . ?
Si1 C36 1.858(3) . ?
Si2 O8 1.672(2) . ?
Si2 C22 1.850(3) . ?
Si2 C21 1.859(3) . ?
Si2 C23 1.856(4) . ?
O3 C27 1.393(3) . ?
O8 C4 1.386(3) . ?
O9 C12 1.341(3) . ?
O9 C13 1.444(3) . ?
O4 C34 1.205(3) . ?
N1 C29 1.429(3) . ?
N1 C24 1.472(3) . ?
O10 C12 1.209(3) . ?
O5 C34 1.344(3) . ?
O5 C35 1.447(3) . ?
N2 C1 1.471(3) . ?
N2 C6 1.424(3) . ?
C39 C40 1.387(4) . ?
C39 C44 1.391(4) . ?
C4 C3 1.547(3) . ?
C4 C5 1.498(3) . ?
C4 C2 1.493(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.395(3) . ?
C30 C31 1.395(3) . ?
C29 C28 1.415(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.387(3) . ?
C26 H26 1.0000 . ?
C26 C34 1.488(3) . ?
C26 C25 1.513(3) . ?
C26 C27 1.549(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(4) . ?
C33 H33 0.9500 . ?
C33 C28 1.390(3) . ?
C33 C32 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(3) . ?
C9 C10 1.391(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C31 1.510(3) . ?
C28 C27 1.491(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(3) . ?
C31 C32 1.392(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(4) . ?
C3 H3 1.0000 . ?
C3 C2 1.508(3) . ?
C3 C12 1.483(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.394(4) . ?
C6 C5 1.404(3) . ?
C6 C7 1.396(3) . ?
C5 C10 1.389(3) . ?
C2 H2 1.0000 . ?
C8 C11 1.501(3) . ?
C8 C7 1.389(4) . ?
C32 H32 0.9500 . ?
C25 H25 1.0000 . ?
C25 C24 1.517(3) . ?
C25 C27 1.498(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 C41 1.390(5) . ?
C42 C45 1.509(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.389(4) . ?
C41 H41 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 C20 1.515(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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 120.15(12) . . ?
O1 S1 N1 108.05(12) . . ?
O1 S1 C39 107.84(12) . . ?
O2 S1 N1 105.72(11) . . ?
O2 S1 C39 106.95(12) . . ?
N1 S1 C39 107.56(11) . . ?
O6 S2 N2 105.81(12) . . ?
O6 S2 C14 106.98(12) . . ?
O7 S2 O6 119.70(12) . . ?
O7 S2 N2 108.17(12) . . ?
O7 S2 C14 108.12(12) . . ?
N2 S2 C14 107.51(11) . . ?
O3 Si1 C38 109.99(11) . . ?
O3 Si1 C37 106.35(12) . . ?
O3 Si1 C36 109.07(13) . . ?
C38 Si1 C36 111.22(15) . . ?
C37 Si1 C38 108.97(14) . . ?
C37 Si1 C36 111.13(17) . . ?
O8 Si2 C22 107.71(12) . . ?
O8 Si2 C21 110.52(12) . . ?
O8 Si2 C23 106.58(14) . . ?
C22 Si2 C21 110.21(16) . . ?
C22 Si2 C23 110.84(17) . . ?
C23 Si2 C21 110.87(19) . . ?
C27 O3 Si1 123.72(15) . . ?
C4 O8 Si2 125.93(16) . . ?
C12 O9 C13 116.1(2) . . ?
C29 N1 S1 122.12(17) . . ?
C29 N1 C24 116.64(19) . . ?
C24 N1 S1 121.10(17) . . ?
C34 O5 C35 115.5(2) . . ?
C1 N2 S2 121.20(18) . . ?
C6 N2 S2 122.26(17) . . ?
C6 N2 C1 116.5(2) . . ?
C40 C39 S1 119.4(2) . . ?
C40 C39 C44 121.3(2) . . ?
C44 C39 S1 119.23(19) . . ?
O8 C4 C3 116.97(19) . . ?
O8 C4 C5 115.2(2) . . ?
O8 C4 C2 120.8(2) . . ?
C5 C4 C3 116.36(19) . . ?
C2 C4 C3 59.46(16) . . ?
C2 C4 C5 116.59(19) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(2) . . ?
C30 C29 N1 122.4(2) . . ?
C30 C29 C28 120.2(2) . . ?
C28 C29 N1 117.3(2) . . ?
C15 C14 S2 118.81(18) . . ?
C19 C14 S2 120.5(2) . . ?
C19 C14 C15 120.6(2) . . ?
C34 C26 H26 116.9 . . ?
C34 C26 C25 117.1(2) . . ?
C34 C26 C27 117.8(2) . . ?
C25 C26 H26 116.9 . . ?
C25 C26 C27 58.54(16) . . ?
C27 C26 H26 116.9 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.5(3) . . ?
C41 C40 H40 120.7 . . ?
C28 C33 H33 119.4 . . ?
C28 C33 C32 121.3(2) . . ?
C32 C33 H33 119.4 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C39 C44 H44 120.4 . . ?
C39 C44 C43 119.1(3) . . ?
C43 C44 H44 120.4 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C31 C46 H46A 109.5 . . ?
C31 C46 H46B 109.5 . . ?
C31 C46 H46C 109.5 . . ?
C29 C28 C27 120.2(2) . . ?
C33 C28 C29 118.2(2) . . ?
C33 C28 C27 121.5(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
N2 C1 H1A 109.7 . . ?
N2 C1 H1B 109.7 . . ?
N2 C1 C2 110.0(2) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C30 C31 C46 119.5(2) . . ?
C32 C31 C30 118.7(2) . . ?
C32 C31 C46 121.8(2) . . ?
O4 C34 O5 124.2(2) . . ?
O4 C34 C26 126.4(2) . . ?
O5 C34 C26 109.4(2) . . ?
C14 C19 H19 120.5 . . ?
C14 C19 C18 119.1(3) . . ?
C18 C19 H19 120.5 . . ?
C4 C3 H3 116.6 . . ?
C2 C3 C4 58.49(16) . . ?
C2 C3 H3 116.6 . . ?
C12 C3 C4 117.7(2) . . ?
C12 C3 H3 116.6 . . ?
C12 C3 C2 118.3(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43 119.7 . . ?
C5 C6 N2 117.8(2) . . ?
C7 C6 N2 122.2(2) . . ?
C7 C6 C5 120.1(2) . . ?
C6 C5 C4 120.5(2) . . ?
C10 C5 C4 120.8(2) . . ?
C10 C5 C6 118.6(2) . . ?
C4 C2 C1 117.2(2) . . ?
C4 C2 C3 62.05(17) . . ?
C4 C2 H2 115.6 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 115.6 . . ?
C3 C2 H2 115.6 . . ?
C9 C8 C11 121.7(2) . . ?
C7 C8 C9 118.6(2) . . ?
C7 C8 C11 119.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C26 C25 H25 116.0 . . ?
C26 C25 C24 119.2(2) . . ?
C24 C25 H25 116.0 . . ?
C27 C25 C26 61.91(16) . . ?
C27 C25 H25 116.0 . . ?
C27 C25 C24 117.0(2) . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C12 C3 109.8(2) . . ?
O10 C12 O9 124.2(2) . . ?
O10 C12 C3 126.0(2) . . ?
C43 C42 C45 120.2(3) . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C45 121.0(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C9 C10 H10 119.4 . . ?
C5 C10 C9 121.2(2) . . ?
C5 C10 H10 119.4 . . ?
N1 C24 C25 109.4(2) . . ?
N1 C24 H24A 109.8 . . ?
N1 C24 H24B 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
O3 C27 C26 116.80(18) . . ?
O3 C27 C28 114.3(2) . . ?
O3 C27 C25 120.8(2) . . ?
C28 C27 C26 117.58(19) . . ?
C28 C27 C25 117.05(19) . . ?
C25 C27 C26 59.55(16) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C20 121.9(3) . . ?
C16 C17 C20 119.6(3) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C13 H13A 109.5 . . ?
O9 C13 H13B 109.5 . . ?
O9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C29 C30 -37.6(3) . . . . ?
S1 N1 C29 C28 145.86(19) . . . . ?
S1 N1 C24 C25 -128.55(19) . . . . ?
S1 C39 C40 C41 -177.2(2) . . . . ?
S1 C39 C44 C43 177.8(2) . . . . ?
S2 N2 C1 C2 128.1(2) . . . . ?
S2 N2 C6 C5 -145.58(19) . . . . ?
S2 N2 C6 C7 35.6(3) . . . . ?
S2 C14 C15 C16 -177.5(2) . . . . ?
S2 C14 C19 C18 176.9(2) . . . . ?
Si1 O3 C27 C26 124.8(2) . . . . ?
Si1 O3 C27 C28 -92.4(2) . . . . ?
Si1 O3 C27 C25 55.9(3) . . . . ?
Si2 O8 C4 C3 -129.6(2) . . . . ?
Si2 O8 C4 C5 88.1(3) . . . . ?
Si2 O8 C4 C2 -60.8(3) . . . . ?
O1 S1 N1 C29 -30.8(2) . . . . ?
O1 S1 N1 C24 153.68(18) . . . . ?
O1 S1 C39 C40 -5.3(2) . . . . ?
O1 S1 C39 C44 176.7(2) . . . . ?
O8 C4 C3 C2 111.5(2) . . . . ?
O8 C4 C3 C12 3.7(3) . . . . ?
O8 C4 C5 C6 -164.9(2) . . . . ?
O8 C4 C5 C10 13.5(3) . . . . ?
O8 C4 C2 C1 143.4(2) . . . . ?
O8 C4 C2 C3 -105.2(2) . . . . ?
O6 S2 N2 C1 -20.0(2) . . . . ?
O6 S2 N2 C6 163.00(18) . . . . ?
O6 S2 C14 C15 57.7(2) . . . . ?
O6 S2 C14 C19 -121.0(2) . . . . ?
O2 S1 N1 C29 -160.62(18) . . . . ?
O2 S1 N1 C24 23.9(2) . . . . ?
O2 S1 C39 C40 125.2(2) . . . . ?
O2 S1 C39 C44 -52.8(2) . . . . ?
O7 S2 N2 C1 -149.38(19) . . . . ?
O7 S2 N2 C6 33.6(2) . . . . ?
O7 S2 C14 C15 -172.1(2) . . . . ?
O7 S2 C14 C19 9.2(3) . . . . ?
N1 S1 C39 C40 -121.6(2) . . . . ?
N1 S1 C39 C44 60.4(2) . . . . ?
N1 C29 C28 C33 176.8(2) . . . . ?
N1 C29 C28 C27 0.2(3) . . . . ?
N2 S2 C14 C15 -55.5(2) . . . . ?
N2 S2 C14 C19 125.8(2) . . . . ?
N2 C1 C2 C4 37.4(3) . . . . ?
N2 C1 C2 C3 -34.5(3) . . . . ?
N2 C6 C5 C4 -0.9(3) . . . . ?
N2 C6 C5 C10 -179.3(2) . . . . ?
N2 C6 C7 C8 179.4(2) . . . . ?
C39 S1 N1 C29 85.4(2) . . . . ?
C39 S1 N1 C24 -90.1(2) . . . . ?
C39 C40 C41 C42 -1.2(4) . . . . ?
C39 C44 C43 C42 0.0(4) . . . . ?
C4 C3 C2 C1 106.9(3) . . . . ?
C4 C3 C12 O9 -120.9(2) . . . . ?
C4 C3 C12 O10 59.0(4) . . . . ?
C4 C5 C10 C9 -178.2(2) . . . . ?
C30 C29 C28 C33 0.2(3) . . . . ?
C30 C29 C28 C27 -176.4(2) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C29 N1 C24 C25 55.7(3) . . . . ?
C29 C30 C31 C46 178.6(2) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C29 C28 C27 O3 166.5(2) . . . . ?
C29 C28 C27 C26 -51.0(3) . . . . ?
C29 C28 C27 C25 17.0(3) . . . . ?
C14 S2 N2 C1 94.1(2) . . . . ?
C14 S2 N2 C6 -83.0(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C19 C18 C17 1.1(5) . . . . ?
C26 C25 C24 N1 34.9(3) . . . . ?
C26 C25 C27 O3 105.0(2) . . . . ?
C26 C25 C27 C28 -107.6(2) . . . . ?
C40 C39 C44 C43 -0.1(4) . . . . ?
C33 C28 C27 O3 -10.0(3) . . . . ?
C33 C28 C27 C26 132.6(2) . . . . ?
C33 C28 C27 C25 -159.5(2) . . . . ?
C9 C8 C7 C6 -0.4(4) . . . . ?
C44 C39 C40 C41 0.7(4) . . . . ?
C44 C43 C42 C41 -0.5(4) . . . . ?
C44 C43 C42 C45 179.7(3) . . . . ?
C46 C31 C32 C33 -178.1(2) . . . . ?
C28 C33 C32 C31 -0.4(4) . . . . ?
C15 C14 C19 C18 -1.8(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C16 C17 C20 179.4(3) . . . . ?
C1 N2 C6 C5 37.2(3) . . . . ?
C1 N2 C6 C7 -141.6(2) . . . . ?
C31 C30 C29 N1 -177.0(2) . . . . ?
C31 C30 C29 C28 -0.6(3) . . . . ?
C34 C26 C25 C24 145.6(2) . . . . ?
C34 C26 C25 C27 -107.5(2) . . . . ?
C34 C26 C27 O3 -5.3(3) . . . . ?
C34 C26 C27 C28 -146.9(2) . . . . ?
C34 C26 C27 C25 106.4(3) . . . . ?
C19 C14 C15 C16 1.2(4) . . . . ?
C19 C18 C17 C16 0.2(5) . . . . ?
C19 C18 C17 C20 179.9(3) . . . . ?
C3 C4 C5 C6 52.6(3) . . . . ?
C3 C4 C5 C10 -129.0(2) . . . . ?
C3 C4 C2 C1 -111.4(2) . . . . ?
C43 C42 C41 C40 1.1(4) . . . . ?
C6 N2 C1 C2 -54.7(3) . . . . ?
C6 C5 C10 C9 0.2(4) . . . . ?
C5 C4 C3 C2 -106.7(2) . . . . ?
C5 C4 C3 C12 145.5(2) . . . . ?
C5 C4 C2 C1 -5.1(3) . . . . ?
C5 C4 C2 C3 106.3(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C2 C4 C3 C12 -107.8(3) . . . . ?
C2 C4 C5 C6 -14.7(3) . . . . ?
C2 C4 C5 C10 163.7(2) . . . . ?
C2 C3 C12 O9 171.9(2) . . . . ?
C2 C3 C12 O10 -8.2(4) . . . . ?
C8 C9 C10 C5 -0.1(4) . . . . ?
C32 C33 C28 C29 0.3(4) . . . . ?
C32 C33 C28 C27 176.9(2) . . . . ?
C25 C26 C34 O4 11.8(4) . . . . ?
C25 C26 C34 O5 -168.2(2) . . . . ?
C25 C26 C27 O3 -111.7(2) . . . . ?
C25 C26 C27 C28 106.7(2) . . . . ?
C38 Si1 O3 C27 19.9(2) . . . . ?
C12 C3 C2 C4 106.8(2) . . . . ?
C12 C3 C2 C1 -146.2(2) . . . . ?
C11 C8 C7 C6 -178.0(2) . . . . ?
C7 C6 C5 C4 178.0(2) . . . . ?
C7 C6 C5 C10 -0.5(3) . . . . ?
C10 C9 C8 C11 177.7(2) . . . . ?
C10 C9 C8 C7 0.1(4) . . . . ?
C24 N1 C29 C30 138.1(2) . . . . ?
C24 N1 C29 C28 -38.4(3) . . . . ?
C24 C25 C27 O3 -144.7(2) . . . . ?
C24 C25 C27 C26 110.4(2) . . . . ?
C24 C25 C27 C28 2.8(3) . . . . ?
C27 C26 C34 O4 -55.0(4) . . . . ?
C27 C26 C34 O5 124.9(3) . . . . ?
C27 C26 C25 C24 -106.9(2) . . . . ?
C27 C25 C24 N1 -36.4(3) . . . . ?
C35 O5 C34 O4 1.8(5) . . . . ?
C35 O5 C34 C26 -178.2(3) . . . . ?
C37 Si1 O3 C27 137.8(2) . . . . ?
C36 Si1 O3 C27 -102.3(2) . . . . ?
C13 O9 C12 O10 -0.4(4) . . . . ?
C13 O9 C12 C3 179.4(2) . . . . ?
C22 Si2 O8 C4 120.4(2) . . . . ?
C21 Si2 O8 C4 0.0(3) . . . . ?
C45 C42 C41 C40 -179.1(3) . . . . ?
C23 Si2 O8 C4 -120.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_dp-339x             
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PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?  
RESPONSE: This crystal was measured on the microfocus MX2 beamline at the Australian Synchrotron which only has a 360 phi rotation. Combined with the monoclinic space group, this has resulted in the low two theta coverage.  
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# end Validation Reply Form
