# 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_210301014
_database_code_depnum_ccdc_archive 'CCDC 2125964'
loop_
_audit_author_name
_audit_author_address
wangzh
;Peking University
China
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N3 O6 S2'
_chemical_formula_weight         599.74

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3131(7)
_cell_length_b                   10.8522(7)
_cell_length_c                   14.4337(17)
_cell_angle_alpha                78.839(8)
_cell_angle_beta                 82.179(8)
_cell_angle_gamma                68.563(7)
_cell_volume                     1471.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      3.0990
_cell_measurement_theta_max      76.5430

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.039
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18019
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         76.704
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5884
_reflns_number_gt                5206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+1.0703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5884
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S17 S 0.58120(5) 0.31761(5) 0.80977(3) 0.01842(14) Uani 1 1 d . . . . .
S23 S 0.05894(6) 0.80661(5) 0.88126(4) 0.02590(15) Uani 1 1 d . . . . .
O19 O 0.69192(15) 0.24807(14) 0.74753(11) 0.0239(3) Uani 1 1 d . . . . .
O22 O 0.17053(15) 0.71964(14) 0.80414(10) 0.0209(3) Uani 1 1 d . . . . .
O30 O 0.41555(15) 0.89748(14) 0.59549(10) 0.0239(3) Uani 1 1 d . . . . .
O18 O 0.58027(16) 0.27520(15) 0.90955(10) 0.0254(3) Uani 1 1 d . . . . .
O41 O 0.54186(19) 0.34920(17) 0.56504(11) 0.0323(4) Uani 1 1 d . . . . .
O40 O 0.59245(19) 0.13465(16) 0.60975(13) 0.0354(4) Uani 1 1 d . . . . .
N16 N 0.70101(17) 0.86727(16) 0.53392(12) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.648094 0.947972 0.509261 0.022 Uiso 1 1 calc R U . . .
N39 N 0.5253(2) 0.25131(18) 0.61706(13) 0.0246(4) Uani 1 1 d . . . . .
N9 N 0.57034(18) 0.47188(16) 0.79183(12) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.5996(2) 0.54550(19) 0.69838(13) 0.0170(4) Uani 1 1 d . . . . .
H1 H 0.588192 0.501719 0.646622 0.020 Uiso 1 1 calc R U . . .
C10 C 0.8423(2) 0.8118(2) 0.51752(14) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.8879(2) 0.67988(19) 0.57007(14) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.7495(2) 0.54548(19) 0.69155(14) 0.0188(4) Uani 1 1 d . . . . .
H2A H 0.772277 0.552992 0.754221 0.023 Uiso 1 1 calc R U . . .
H2B H 0.815484 0.459669 0.673527 0.023 Uiso 1 1 calc R U . . .
C33 C 0.4238(2) 0.31021(19) 0.77657(14) 0.0188(4) Uani 1 1 d . . . . .
C38 C 0.4098(2) 0.27871(19) 0.69115(14) 0.0206(4) Uani 1 1 d . . . . .
C8 C 0.4941(2) 0.5640(2) 0.85957(14) 0.0211(4) Uani 1 1 d . . . . .
H8A H 0.549085 0.547667 0.914653 0.025 Uiso 1 1 calc R U . . .
H8B H 0.402887 0.554061 0.882294 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6553(2) 0.77509(19) 0.59583(13) 0.0173(4) Uani 1 1 d . . . . .
C6 C 0.4807(2) 0.68530(19) 0.69918(14) 0.0174(4) Uani 1 1 d . . . . .
C7 C 0.4746(2) 0.7013(2) 0.80256(14) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.7667(2) 0.65912(19) 0.62009(14) 0.0175(4) Uani 1 1 d . . . . .
C34 C 0.3079(2) 0.3354(2) 0.84205(15) 0.0238(4) Uani 1 1 d . . . . .
H34 H 0.314282 0.356725 0.901711 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5112(2) 0.79678(19) 0.62685(13) 0.0173(4) Uani 1 1 d . . . . .
C31 C 0.4597(2) 0.8057(2) 0.84392(15) 0.0211(4) Uani 1 1 d . . . . .
H31 H 0.466279 0.786819 0.910539 0.025 Uiso 1 1 calc R U . . .
C14 C 1.0305(2) 0.6007(2) 0.56361(15) 0.0214(4) Uani 1 1 d . . . . .
H14 H 1.063139 0.512571 0.598200 0.026 Uiso 1 1 calc R U . . .
C32 C 0.4340(2) 0.9496(2) 0.80003(16) 0.0257(4) Uani 1 1 d . . . . .
H32A H 0.360337 0.978696 0.755917 0.039 Uiso 1 1 calc R U . . .
H32B H 0.520068 0.957529 0.765760 0.039 Uiso 1 1 calc R U . . .
H32C H 0.404791 1.006040 0.849857 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2075(2) 0.7725(2) 0.71008(14) 0.0209(4) Uani 1 1 d . . . . .
H21A H 0.218382 0.859541 0.709476 0.025 Uiso 1 1 calc R U . . .
H21B H 0.132903 0.787209 0.668268 0.025 Uiso 1 1 calc R U . . .
C11 C 0.9356(2) 0.8659(2) 0.45975(15) 0.0232(4) Uani 1 1 d . . . . .
H11 H 0.904622 0.954209 0.425329 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3442(2) 0.6732(2) 0.67449(14) 0.0187(4) Uani 1 1 d . . . . .
H20A H 0.345310 0.683570 0.604745 0.022 Uiso 1 1 calc R U . . .
H20B H 0.345306 0.581463 0.700470 0.022 Uiso 1 1 calc R U . . .
C36 C 0.1737(2) 0.2950(2) 0.73501(18) 0.0290(5) Uani 1 1 d . . . . .
H36 H 0.088857 0.289046 0.721331 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2876(2) 0.2693(2) 0.66970(16) 0.0262(5) Uani 1 1 d . . . . .
H37 H 0.282032 0.245395 0.610822 0.031 Uiso 1 1 calc R U . . .
C13 C 1.1219(2) 0.6530(2) 0.50636(15) 0.0240(4) Uani 1 1 d . . . . .
H13 H 1.218224 0.599973 0.501010 0.029 Uiso 1 1 calc R U . . .
C27 C -0.2291(2) 0.8954(2) 0.93778(16) 0.0275(5) Uani 1 1 d . . . . .
H27A H -0.200153 0.863184 1.002615 0.041 Uiso 1 1 calc R U . . .
H27B H -0.321066 0.889699 0.934663 0.041 Uiso 1 1 calc R U . . .
H27C H -0.234366 0.988783 0.919187 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1838(2) 0.3296(2) 0.82033(17) 0.0278(5) Uani 1 1 d . . . . .
H35 H 0.104667 0.349482 0.864564 0.033 Uiso 1 1 calc R U . . .
C12 C 1.0748(2) 0.7846(2) 0.45531(16) 0.0263(5) Uani 1 1 d . . . . .
H12 H 1.140679 0.818118 0.416822 0.032 Uiso 1 1 calc R U . . .
C24 C -0.1221(2) 0.8084(2) 0.87007(15) 0.0234(4) Uani 1 1 d . . . . .
C28 C 0.0550(3) 0.9834(2) 0.86230(18) 0.0329(5) Uani 1 1 d . . . . .
H28A H 0.147541 0.983636 0.870981 0.049 Uiso 1 1 calc R U . . .
H28B H -0.013861 1.032858 0.908084 0.049 Uiso 1 1 calc R U . . .
H28C H 0.029362 1.026320 0.797890 0.049 Uiso 1 1 calc R U . . .
C25 C -0.1629(3) 0.8661(3) 0.76827(17) 0.0361(6) Uani 1 1 d . . . . .
H25A H -0.164760 0.958756 0.753292 0.054 Uiso 1 1 calc R U . . .
H25B H -0.255646 0.864472 0.761898 0.054 Uiso 1 1 calc R U . . .
H25C H -0.094480 0.812128 0.724501 0.054 Uiso 1 1 calc R U . . .
C29 C 0.1256(2) 0.7131(2) 0.99792(15) 0.0267(5) Uani 1 1 d . . . . .
H29A H 0.136910 0.618578 1.002190 0.040 Uiso 1 1 calc R U . . .
H29B H 0.058961 0.751327 1.049020 0.040 Uiso 1 1 calc R U . . .
H29C H 0.216007 0.720392 1.003837 0.040 Uiso 1 1 calc R U . . .
C26 C -0.1243(2) 0.6652(2) 0.89435(19) 0.0328(5) Uani 1 1 d . . . . .
H26A H -0.057149 0.609326 0.851054 0.049 Uiso 1 1 calc R U . . .
H26B H -0.218222 0.666516 0.887888 0.049 Uiso 1 1 calc R U . . .
H26C H -0.099105 0.628325 0.959630 0.049 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
S17 O18 1.4245(15) . ?
S17 O19 1.4260(15) . ?
S17 N9 1.6080(17) . ?
S17 C33 1.787(2) . ?
S23 O22 1.6488(14) . ?
S23 C29 1.866(2) . ?
S23 C28 1.871(2) . ?
S23 C24 1.889(2) . ?
O22 C21 1.426(2) . ?
O30 C5 1.231(2) . ?
O41 N39 1.229(2) . ?
O40 N39 1.219(2) . ?
N16 C10 1.365(3) . ?
N16 C4 1.380(2) . ?
N16 H16 0.8800 . ?
N39 C38 1.472(3) . ?
N9 C8 1.472(2) . ?
N9 C1 1.482(2) . ?
C1 C2 1.536(3) . ?
C1 C6 1.565(3) . ?
C1 H1 1.0000 . ?
C10 C11 1.404(3) . ?
C10 C15 1.425(3) . ?
C15 C14 1.407(3) . ?
C15 C3 1.426(3) . ?
C2 C3 1.495(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C33 C38 1.380(3) . ?
C33 C34 1.396(3) . ?
C38 C37 1.381(3) . ?
C8 C7 1.513(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 C3 1.381(3) . ?
C4 C5 1.439(3) . ?
C6 C7 1.526(3) . ?
C6 C5 1.534(3) . ?
C6 C20 1.554(3) . ?
C7 C31 1.332(3) . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C31 C32 1.506(3) . ?
C31 H31 0.9500 . ?
C14 C13 1.375(3) . ?
C14 H14 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 C20 1.523(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C36 C37 1.381(3) . ?
C36 C35 1.382(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C13 C12 1.414(3) . ?
C13 H13 0.9500 . ?
C27 C24 1.539(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 H35 0.9500 . ?
C12 H12 0.9500 . ?
C24 C25 1.532(3) . ?
C24 C26 1.533(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O18 S17 O19 121.20(9) . . ?
O18 S17 N9 106.78(9) . . ?
O19 S17 N9 108.01(9) . . ?
O18 S17 C33 105.06(9) . . ?
O19 S17 C33 106.89(9) . . ?
N9 S17 C33 108.37(9) . . ?
O22 S23 C29 103.52(9) . . ?
O22 S23 C28 111.53(9) . . ?
C29 S23 C28 111.75(11) . . ?
O22 S23 C24 109.75(8) . . ?
C29 S23 C24 111.35(10) . . ?
C28 S23 C24 108.88(11) . . ?
C21 O22 S23 125.70(13) . . ?
C10 N16 C4 108.27(16) . . ?
C10 N16 H16 125.9 . . ?
C4 N16 H16 125.9 . . ?
O40 N39 O41 125.43(19) . . ?
O40 N39 C38 117.85(18) . . ?
O41 N39 C38 116.64(17) . . ?
C8 N9 C1 111.57(15) . . ?
C8 N9 S17 122.31(13) . . ?
C1 N9 S17 124.14(13) . . ?
N9 C1 C2 109.18(15) . . ?
N9 C1 C6 101.61(14) . . ?
C2 C1 C6 115.92(16) . . ?
N9 C1 H1 109.9 . . ?
C2 C1 H1 109.9 . . ?
C6 C1 H1 109.9 . . ?
N16 C10 C11 129.58(19) . . ?
N16 C10 C15 108.43(17) . . ?
C11 C10 C15 122.00(19) . . ?
C14 C15 C10 119.25(18) . . ?
C14 C15 C3 134.12(19) . . ?
C10 C15 C3 106.64(17) . . ?
C3 C2 C1 111.18(16) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C38 C33 C34 117.8(2) . . ?
C38 C33 S17 124.36(16) . . ?
C34 C33 S17 117.88(16) . . ?
C33 C38 C37 122.5(2) . . ?
C33 C38 N39 122.05(19) . . ?
C37 C38 N39 115.46(19) . . ?
N9 C8 C7 103.63(15) . . ?
N9 C8 H8A 111.0 . . ?
C7 C8 H8A 111.0 . . ?
N9 C8 H8B 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N16 C4 C3 110.23(17) . . ?
N16 C4 C5 124.07(17) . . ?
C3 C4 C5 125.66(18) . . ?
C7 C6 C5 114.99(16) . . ?
C7 C6 C20 111.93(15) . . ?
C5 C6 C20 108.07(15) . . ?
C7 C6 C1 100.47(15) . . ?
C5 C6 C1 113.07(15) . . ?
C20 C6 C1 108.05(15) . . ?
C31 C7 C8 121.54(18) . . ?
C31 C7 C6 132.47(19) . . ?
C8 C7 C6 105.97(16) . . ?
C4 C3 C15 106.43(17) . . ?
C4 C3 C2 121.92(18) . . ?
C15 C3 C2 131.50(18) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O30 C5 C4 122.38(18) . . ?
O30 C5 C6 120.85(18) . . ?
C4 C5 C6 116.75(16) . . ?
C7 C31 C32 129.2(2) . . ?
C7 C31 H31 115.4 . . ?
C32 C31 H31 115.4 . . ?
C13 C14 C15 118.85(19) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O22 C21 C20 108.84(16) . . ?
O22 C21 H21A 109.9 . . ?
C20 C21 H21A 109.9 . . ?
O22 C21 H21B 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C12 C11 C10 116.87(19) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
C21 C20 C6 116.51(16) . . ?
C21 C20 H20A 108.2 . . ?
C6 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C6 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 119.1(2) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C14 C13 C12 121.07(19) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C11 C12 C13 122.0(2) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C25 C24 C26 109.29(19) . . ?
C25 C24 C27 108.87(18) . . ?
C26 C24 C27 108.95(18) . . ?
C25 C24 S23 109.42(16) . . ?
C26 C24 S23 109.75(15) . . ?
C27 C24 S23 110.54(15) . . ?
S23 C28 H28A 109.5 . . ?
S23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S23 C29 H29A 109.5 . . ?
S23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C29 S23 O22 C21 -150.35(16) . . . . ?
C28 S23 O22 C21 -30.06(19) . . . . ?
C24 S23 O22 C21 90.69(17) . . . . ?
O18 S17 N9 C8 -31.67(18) . . . . ?
O19 S17 N9 C8 -163.50(15) . . . . ?
C33 S17 N9 C8 81.04(17) . . . . ?
O18 S17 N9 C1 165.66(15) . . . . ?
O19 S17 N9 C1 33.83(18) . . . . ?
C33 S17 N9 C1 -81.63(17) . . . . ?
C8 N9 C1 C2 98.03(18) . . . . ?
S17 N9 C1 C2 -97.67(18) . . . . ?
C8 N9 C1 C6 -24.9(2) . . . . ?
S17 N9 C1 C6 139.38(14) . . . . ?
C4 N16 C10 C11 179.8(2) . . . . ?
C4 N16 C10 C15 0.4(2) . . . . ?
N16 C10 C15 C14 179.00(18) . . . . ?
C11 C10 C15 C14 -0.5(3) . . . . ?
N16 C10 C15 C3 -0.7(2) . . . . ?
C11 C10 C15 C3 179.86(18) . . . . ?
N9 C1 C2 C3 -157.19(16) . . . . ?
C6 C1 C2 C3 -43.2(2) . . . . ?
O18 S17 C33 C38 -147.05(17) . . . . ?
O19 S17 C33 C38 -17.1(2) . . . . ?
N9 S17 C33 C38 99.11(18) . . . . ?
O18 S17 C33 C34 31.67(18) . . . . ?
O19 S17 C33 C34 161.63(16) . . . . ?
N9 S17 C33 C34 -82.18(17) . . . . ?
C34 C33 C38 C37 -1.2(3) . . . . ?
S17 C33 C38 C37 177.55(16) . . . . ?
C34 C33 C38 N39 179.56(18) . . . . ?
S17 C33 C38 N39 -1.7(3) . . . . ?
O40 N39 C38 C33 100.1(2) . . . . ?
O41 N39 C38 C33 -82.8(3) . . . . ?
O40 N39 C38 C37 -79.2(2) . . . . ?
O41 N39 C38 C37 97.9(2) . . . . ?
C1 N9 C8 C7 0.9(2) . . . . ?
S17 N9 C8 C7 -163.72(14) . . . . ?
C10 N16 C4 C3 0.0(2) . . . . ?
C10 N16 C4 C5 -177.74(18) . . . . ?
N9 C1 C6 C7 37.98(17) . . . . ?
C2 C1 C6 C7 -80.23(19) . . . . ?
N9 C1 C6 C5 161.05(15) . . . . ?
C2 C1 C6 C5 42.8(2) . . . . ?
N9 C1 C6 C20 -79.38(17) . . . . ?
C2 C1 C6 C20 162.41(16) . . . . ?
N9 C8 C7 C31 -153.93(19) . . . . ?
N9 C8 C7 C6 24.6(2) . . . . ?
C5 C6 C7 C31 17.4(3) . . . . ?
C20 C6 C7 C31 -106.4(2) . . . . ?
C1 C6 C7 C31 139.2(2) . . . . ?
C5 C6 C7 C8 -160.91(16) . . . . ?
C20 C6 C7 C8 75.28(19) . . . . ?
C1 C6 C7 C8 -39.18(18) . . . . ?
N16 C4 C3 C15 -0.5(2) . . . . ?
C5 C4 C3 C15 177.27(18) . . . . ?
N16 C4 C3 C2 175.63(17) . . . . ?
C5 C4 C3 C2 -6.6(3) . . . . ?
C14 C15 C3 C4 -178.9(2) . . . . ?
C10 C15 C3 C4 0.7(2) . . . . ?
C14 C15 C3 C2 5.5(4) . . . . ?
C10 C15 C3 C2 -174.87(19) . . . . ?
C1 C2 C3 C4 25.3(3) . . . . ?
C1 C2 C3 C15 -159.7(2) . . . . ?
C38 C33 C34 C35 -0.5(3) . . . . ?
S17 C33 C34 C35 -179.29(16) . . . . ?
N16 C4 C5 O30 4.6(3) . . . . ?
C3 C4 C5 O30 -172.81(19) . . . . ?
N16 C4 C5 C6 -177.47(17) . . . . ?
C3 C4 C5 C6 5.1(3) . . . . ?
C7 C6 C5 O30 -90.0(2) . . . . ?
C20 C6 C5 O30 35.8(2) . . . . ?
C1 C6 C5 O30 155.34(18) . . . . ?
C7 C6 C5 C4 92.0(2) . . . . ?
C20 C6 C5 C4 -142.15(17) . . . . ?
C1 C6 C5 C4 -22.6(2) . . . . ?
C8 C7 C31 C32 -177.4(2) . . . . ?
C6 C7 C31 C32 4.5(4) . . . . ?
C10 C15 C14 C13 -0.2(3) . . . . ?
C3 C15 C14 C13 179.4(2) . . . . ?
S23 O22 C21 C20 161.54(13) . . . . ?
N16 C10 C11 C12 -178.8(2) . . . . ?
C15 C10 C11 C12 0.6(3) . . . . ?
O22 C21 C20 C6 -86.5(2) . . . . ?
C7 C6 C20 C21 45.5(2) . . . . ?
C5 C6 C20 C21 -82.1(2) . . . . ?
C1 C6 C20 C21 155.19(16) . . . . ?
C33 C38 C37 C36 1.4(3) . . . . ?
N39 C38 C37 C36 -179.24(19) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C15 C14 C13 C12 0.7(3) . . . . ?
C37 C36 C35 C34 -1.6(3) . . . . ?
C33 C34 C35 C36 1.9(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C14 C13 C12 C11 -0.6(3) . . . . ?
O22 S23 C24 C25 -57.07(17) . . . . ?
C29 S23 C24 C25 -171.08(16) . . . . ?
C28 S23 C24 C25 65.26(18) . . . . ?
O22 S23 C24 C26 62.85(17) . . . . ?
C29 S23 C24 C26 -51.16(18) . . . . ?
C28 S23 C24 C26 -174.82(16) . . . . ?
O22 S23 C24 C27 -176.96(14) . . . . ?
C29 S23 C24 C27 69.03(18) . . . . ?
C28 S23 C24 C27 -54.63(18) . . . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_210324001
_database_code_depnum_ccdc_archive 'CCDC 2125967'
loop_
_audit_author_name
_audit_author_address
wangzh
;Peking University
China
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_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         '2(C17 H32 O3 Si)'
_chemical_formula_sum            'C34 H64 O6 Si2'
_chemical_formula_weight         625.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H32 O3 Si'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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           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                   14.5252(2)
_cell_length_b                   7.35050(10)
_cell_length_c                   17.1483(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.157(2)
_cell_angle_gamma                90
_cell_volume                     1816.62(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18208
_cell_measurement_temperature    103(5)
_cell_measurement_theta_max      77.1370
_cell_measurement_theta_min      3.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20025
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.730
_diffrn_reflns_theta_min         3.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 130.00   0.50    0.17    --  105.87  37.00   0.00   72
  2  ω    143.00 168.00   0.50    0.17    --  105.87  37.00   0.00   50
  3  ω    133.00 165.00   0.50    0.17    --  105.87  79.00-104.00   64
  4  ω     96.00 177.00   0.50    0.17    --  105.87  37.00-150.00  162
  5  ω     95.00 142.00   0.50    0.17    --  105.87  37.00-180.00   94
  6  ω     24.00  99.00   0.50    0.05    --   47.31  79.00-104.00  150
  7  ω    -18.00   8.00   0.50    0.05    --   47.31 -19.00 120.00   52
  8  ω    -24.00  70.00   0.50    0.05    --   47.31 -79.00 130.00  188
  9  ω     53.00  97.00   0.50    0.17    --  105.87 -79.00 130.00   88
 10  ω     37.00  63.00   0.50    0.17    --  105.87 -57.00 120.00   52
 11  ω     43.00  68.00   0.50    0.17    --  105.87 -57.00  90.00   50
 12  ω     34.00  68.00   0.50    0.17    --  105.87 -57.00  60.00   68
 13  ω     35.00  66.00   0.50    0.17    --  105.87 -57.00 -30.00   62
 14  ω     37.00  63.00   0.50    0.17    --  105.87 -57.00-180.00   52
 15  ω     -9.00  27.00   0.50    0.05    --  -47.31  19.00-120.00   72
 16  ω    -69.00 -32.00   0.50    0.17    -- -104.00  77.00-120.00   74
 17  ω    -57.00 -31.00   0.50    0.17    -- -104.00  79.00-104.00   52
 18  ω   -102.00 -31.00   0.50    0.17    -- -104.00  77.00 -60.00  142
 19  ω    -64.00 -32.00   0.50    0.17    -- -104.00  57.00  90.00   64
 20  ω    -65.00  24.00   0.50    0.05    --  -47.31  79.00-104.00  178
 21  ω     56.00 112.00   0.50    0.17    --  105.87-125.00-120.00  112
 22  ω    -63.00 -32.00   0.50    0.17    -- -104.00  57.00 120.00   62
 23  ω    -62.00 -32.00   0.50    0.17    -- -104.00  57.00-150.00   60
 24  ω    -60.00 -32.00   0.50    0.17    -- -104.00  57.00-180.00   56
 25  ω   -169.00-115.00   0.50    0.17    -- -104.00 -19.00-180.00  108
 26  ω   -156.00 -95.00   0.50    0.17    -- -104.00 -79.00 130.00  122
 27  ω    -97.00 -71.00   0.50    0.05    --  -47.31 -79.00 130.00   52
 28  ω   -171.00 -90.00   0.50    0.17    -- -104.00 -57.00  90.00  162
 29  ω   -173.00 -91.00   0.50    0.17    -- -104.00 -19.00  30.00  164
 30  ω   -175.00 -92.00   0.50    0.17    -- -104.00 -37.00   0.00  166
 31  ω   -156.00 -87.00   0.50    0.17    -- -104.00 -99.00 -90.00  138
 32  ω   -120.00 -76.00   0.50    0.05    --  -47.31-125.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0501330000
_diffrn_orient_matrix_UB_12      0.1750239000
_diffrn_orient_matrix_UB_13      -0.0310470000
_diffrn_orient_matrix_UB_21      -0.0250172000
_diffrn_orient_matrix_UB_22      0.0409700000
_diffrn_orient_matrix_UB_23      0.0828857000
_diffrn_orient_matrix_UB_31      0.0910439000
_diffrn_orient_matrix_UB_32      0.1079057000
_diffrn_orient_matrix_UB_33      0.0188836000
_diffrn_oxdiff_digest_frames     
;
01d8a54c18ed426093cd7c2b6da90bf201000444fe4
;
_diffrn_oxdiff_digest_hkl        
;
013b0b8ae876b51c7cb90af1073235a1a4aadd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                7067
_reflns_number_total             7181
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 3049 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.106
_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)+(0.0653P)²+0.3506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C10(H10), C17(H17), C19(H19), C1A(H1A), C1I(H1I)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C13(H13A,H13B), C1C(H1CA,
 H1CB), C1D(H1DA,H1DB), C1F(H1FA,H1FB)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C1B(H1BA,H1BB,H1BC), C1E(H1EA,H1EB,
 H1EC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,H1HB,H1HC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,
 H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C1N(H1NA,H1NB,H1NC),
 C1O(H1OA,H1OB,H1OC)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5)
;
_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
Si1 Si 0.06224(4) 0.63594(7) 0.82226(3) 0.01459(14) Uani 1 1 d . . . . .
Si2 Si 0.56262(3) 0.36530(7) 0.82566(3) 0.01410(14) Uani 1 1 d . . . . .
O1 O 0.62882(10) 0.4766(2) 0.76934(9) 0.0176(3) Uani 1 1 d . . . . .
O2 O 0.83717(11) 0.4831(3) 0.42788(9) 0.0223(4) Uani 1 1 d . . . . .
O3 O 0.12727(10) 0.5279(2) 0.76437(8) 0.0174(3) Uani 1 1 d . . . . .
O4 O 0.00060(10) 0.5240(2) 0.53084(9) 0.0203(3) Uani 1 1 d . . . . .
H4 H -0.0483 0.5144 0.4993 0.030 Uiso 1 1 calc GR . . . .
O5 O 0.50474(10) 0.5848(3) 0.53914(9) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.4560 0.5639 0.5087 0.034 Uiso 1 1 calc GR . . . .
O6 O 0.34319(11) 0.5428(3) 0.43424(10) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.66957(14) 0.5494(3) 0.56142(12) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.07322(15) 0.5012(3) 0.91686(12) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.0239 0.4055 0.9100 0.022 Uiso 1 1 calc R . . . .
C3 C 0.10457(15) 0.8771(3) 0.83960(13) 0.0196(4) Uani 1 1 d . . . . .
H3 H 0.0761 0.9252 0.8856 0.024 Uiso 1 1 calc R . . . .
C4 C 0.13211(14) 0.5805(3) 0.68510(12) 0.0181(4) Uani 1 1 d . . . . .
H4A H 0.1828 0.6697 0.6829 0.022 Uiso 1 1 calc R . . . .
H4B H 0.0730 0.6382 0.6628 0.022 Uiso 1 1 calc R . . . .
C5 C 0.66231(14) 0.5943(3) 0.64557(12) 0.0165(4) Uani 1 1 d . . . . .
H5A H 0.6160 0.6922 0.6481 0.020 Uiso 1 1 calc R . . . .
H5B H 0.7230 0.6393 0.6710 0.020 Uiso 1 1 calc R . . . .
C6 C 0.57250(15) 0.4991(3) 0.92037(12) 0.0176(4) Uani 1 1 d . . . . .
H6 H 0.5231 0.5945 0.9133 0.021 Uiso 1 1 calc R . . . .
C7 C 0.09320(13) 0.5860(3) 0.42434(12) 0.0190(4) Uani 1 1 d . . . . .
H7A H 0.0993 0.7141 0.4420 0.023 Uiso 1 1 calc R . . . .
H7B H 0.0391 0.5774 0.3832 0.023 Uiso 1 1 calc R . . . .
C8 C 0.76091(15) 0.4978(3) 0.45125(13) 0.0174(4) Uani 1 1 d . . . . .
C9 C 0.63362(14) 0.4275(3) 0.68965(11) 0.0170(4) Uani 1 1 d . . . . .
H9A H 0.5724 0.3831 0.6652 0.020 Uiso 1 1 calc R . . . .
H9B H 0.6795 0.3287 0.6872 0.020 Uiso 1 1 calc R . . . .
C10 C -0.06169(15) 0.6305(4) 0.77323(13) 0.0212(5) Uani 1 1 d . . . . .
H10 H -0.0645 0.7056 0.7244 0.025 Uiso 1 1 calc R . . . .
C11 C 0.75190(14) 0.5426(3) 0.53314(12) 0.0165(4) Uani 1 1 d . . . . .
H11 H 0.8066 0.5680 0.5679 0.020 Uiso 1 1 calc R . . . .
C12 C 0.26448(15) 0.5226(3) 0.45194(13) 0.0172(4) Uani 1 1 d . . . . .
C13 C 0.15018(15) 0.4114(3) 0.63760(12) 0.0182(4) Uani 1 1 d . . . . .
H13A H 0.2066 0.3493 0.6629 0.022 Uiso 1 1 calc R . . . .
H13B H 0.0974 0.3263 0.6377 0.022 Uiso 1 1 calc R . . . .
C14 C 0.16612(16) 0.4008(4) 0.93520(14) 0.0244(5) Uani 1 1 d . . . . .
H14A H 0.1758 0.3218 0.8909 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.1652 0.3269 0.9826 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.2167 0.4896 0.9437 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.24765(15) 0.4859(3) 0.53284(13) 0.0171(4) Uani 1 1 d . . . . .
H15 H 0.2995 0.4820 0.5725 0.021 Uiso 1 1 calc R . . . .
C16 C 0.21058(16) 0.8793(4) 0.86206(16) 0.0283(5) Uani 1 1 d . . . . .
H16A H 0.2272 0.8009 0.9079 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.2312 1.0040 0.8748 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.2408 0.8345 0.8178 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.07755(14) 0.4648(3) 0.49345(12) 0.0169(4) Uani 1 1 d . . . . .
H17 H 0.0643 0.3387 0.4731 0.020 Uiso 1 1 calc R . . . .
C18 C 0.16276(15) 0.4574(3) 0.55412(13) 0.0167(4) Uani 1 1 d . . . . .
C19 C 0.60581(15) 0.1246(3) 0.84248(13) 0.0189(4) Uani 1 1 d . . . . .
H19 H 0.5769 0.0755 0.8881 0.023 Uiso 1 1 calc R . . . .
C1A C 0.58123(14) 0.5005(3) 0.50931(12) 0.0175(4) Uani 1 1 d . . . . .
H1A H 0.5727 0.3657 0.5114 0.021 Uiso 1 1 calc R . . . .
C1B C 0.55279(16) 0.3827(4) 0.99107(13) 0.0242(5) Uani 1 1 d . . . . .
H1BA H 0.4911 0.3277 0.9801 0.036 Uiso 1 1 calc GR . . . .
H1BB H 0.5551 0.4598 1.0379 0.036 Uiso 1 1 calc GR . . . .
H1BC H 0.5996 0.2866 1.0002 0.036 Uiso 1 1 calc GR . . . .
C1C C 0.18091(14) 0.5282(3) 0.39020(12) 0.0183(4) Uani 1 1 d . . . . .
H1CA H 0.1712 0.4063 0.3661 0.022 Uiso 1 1 calc R . . . .
H1CB H 0.1928 0.6147 0.3483 0.022 Uiso 1 1 calc R . . . .
C1D C 0.58786(14) 0.5540(3) 0.42424(12) 0.0222(4) Uani 1 1 d . . . . .
H1DA H 0.5312 0.5142 0.3904 0.027 Uiso 1 1 calc R . . . .
H1DB H 0.5925 0.6879 0.4202 0.027 Uiso 1 1 calc R . . . .
C1E C 0.57881(18) -0.0044(4) 0.77276(15) 0.0270(5) Uani 1 1 d . . . . .
H1EA H 0.5111 -0.0083 0.7608 0.041 Uiso 1 1 calc GR . . . .
H1EB H 0.6023 -0.1268 0.7864 0.041 Uiso 1 1 calc GR . . . .
H1EC H 0.6059 0.0397 0.7267 0.041 Uiso 1 1 calc GR . . . .
C1F C 0.67285(15) 0.4656(4) 0.39630(12) 0.0226(5) Uani 1 1 d . . . . .
H1FA H 0.6621 0.3330 0.3909 0.027 Uiso 1 1 calc R . . . .
H1FB H 0.6809 0.5142 0.3437 0.027 Uiso 1 1 calc R . . . .
C1G C 0.07637(19) 1.0059(4) 0.77009(14) 0.0276(5) Uani 1 1 d . . . . .
H1GA H 0.1016 0.9605 0.7234 0.041 Uiso 1 1 calc GR . . . .
H1GB H 0.1010 1.1278 0.7830 0.041 Uiso 1 1 calc GR . . . .
H1GC H 0.0086 1.0115 0.7596 0.041 Uiso 1 1 calc GR . . . .
C1H C 0.05428(17) 0.6164(4) 0.98777(13) 0.0251(5) Uani 1 1 d . . . . .
H1HA H 0.1029 0.7087 0.9984 0.038 Uiso 1 1 calc GR . . . .
H1HB H 0.0540 0.5378 1.0339 0.038 Uiso 1 1 calc GR . . . .
H1HC H -0.0062 0.6762 0.9763 0.038 Uiso 1 1 calc GR . . . .
C1I C 0.43956(14) 0.3694(4) 0.77466(13) 0.0204(4) Uani 1 1 d . . . . .
H1I H 0.4382 0.2939 0.7260 0.024 Uiso 1 1 calc R . . . .
C1J C 0.71131(16) 0.1234(4) 0.86605(15) 0.0268(5) Uani 1 1 d . . . . .
H1JA H 0.7420 0.1751 0.8234 0.040 Uiso 1 1 calc GR . . . .
H1JB H 0.7325 -0.0019 0.8761 0.040 Uiso 1 1 calc GR . . . .
H1JC H 0.7267 0.1963 0.9137 0.040 Uiso 1 1 calc GR . . . .
C1K C -0.09150(17) 0.4371(4) 0.74838(16) 0.0307(6) Uani 1 1 d . . . . .
H1KA H -0.0505 0.3899 0.7119 0.046 Uiso 1 1 calc GR . . . .
H1KB H -0.1556 0.4389 0.7225 0.046 Uiso 1 1 calc GR . . . .
H1KC H -0.0875 0.3587 0.7949 0.046 Uiso 1 1 calc GR . . . .
C1L C 0.66497(16) 0.5997(4) 0.93958(14) 0.0239(5) Uani 1 1 d . . . . .
H1LA H 0.7155 0.5110 0.9493 0.036 Uiso 1 1 calc GR . . . .
H1LB H 0.6629 0.6748 0.9865 0.036 Uiso 1 1 calc GR . . . .
H1LC H 0.6756 0.6775 0.8952 0.036 Uiso 1 1 calc GR . . . .
C1M C 0.40971(16) 0.5632(4) 0.74880(16) 0.0296(5) Uani 1 1 d . . . . .
H1MA H 0.4137 0.6427 0.7950 0.044 Uiso 1 1 calc GR . . . .
H1MB H 0.3456 0.5610 0.7229 0.044 Uiso 1 1 calc GR . . . .
H1MC H 0.4507 0.6093 0.7121 0.044 Uiso 1 1 calc GR . . . .
C1N C -0.12934(16) 0.7149(5) 0.82496(16) 0.0379(7) Uani 1 1 d . . . . .
H1NA H -0.1301 0.6415 0.8726 0.057 Uiso 1 1 calc GR . . . .
H1NB H -0.1918 0.7181 0.7958 0.057 Uiso 1 1 calc GR . . . .
H1NC H -0.1094 0.8390 0.8395 0.057 Uiso 1 1 calc GR . . . .
C1O C 0.37042(16) 0.2850(5) 0.82478(16) 0.0373(7) Uani 1 1 d . . . . .
H1OA H 0.3892 0.1598 0.8386 0.056 Uiso 1 1 calc GR . . . .
H1OB H 0.3083 0.2845 0.7949 0.056 Uiso 1 1 calc GR . . . .
H1OC H 0.3695 0.3566 0.8729 0.056 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
Si1 O3 1.6558(15) . ?
Si1 C2 1.891(2) . ?
Si1 C3 1.888(3) . ?
Si1 C10 1.890(2) . ?
Si2 O1 1.6608(16) . ?
Si2 C6 1.889(2) . ?
Si2 C19 1.887(2) . ?
Si2 C1I 1.890(2) . ?
O1 C9 1.424(2) . ?
O2 C8 1.229(3) . ?
O3 C4 1.423(2) . ?
O4 H4 0.8400 . ?
O4 C17 1.424(2) . ?
O5 H5 0.8400 . ?
O5 C1A 1.422(2) . ?
O6 C12 1.228(3) . ?
C1 C5 1.497(3) . ?
C1 C11 1.346(3) . ?
C1 C1A 1.513(3) . ?
C2 H2 1.0000 . ?
C2 C14 1.536(3) . ?
C2 C1H 1.535(3) . ?
C3 H3 1.0000 . ?
C3 C16 1.540(3) . ?
C3 C1G 1.537(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C13 1.527(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C9 1.525(3) . ?
C6 H6 1.0000 . ?
C6 C1B 1.539(3) . ?
C6 C1L 1.533(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C17 1.522(3) . ?
C7 C1C 1.527(3) . ?
C8 C11 1.464(3) . ?
C8 C1F 1.510(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C1K 1.531(4) . ?
C10 C1N 1.534(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.464(3) . ?
C12 C1C 1.509(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C18 1.504(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C18 1.345(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.515(3) . ?
C19 H19 1.0000 . ?
C19 C1E 1.538(3) . ?
C19 C1J 1.535(3) . ?
C1A H1A 1.0000 . ?
C1A C1D 1.525(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1F 1.524(3) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1I H1I 1.0000 . ?
C1I C1M 1.538(4) . ?
C1I C1O 1.532(3) . ?
C1J H1JA 0.9800 . ?
C1J H1JB 0.9800 . ?
C1J H1JC 0.9800 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N H1NC 0.9800 . ?
C1O H1OA 0.9800 . ?
C1O H1OB 0.9800 . ?
C1O H1OC 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
O3 Si1 C2 105.65(9) . . ?
O3 Si1 C3 110.22(9) . . ?
O3 Si1 C10 107.83(9) . . ?
C3 Si1 C2 111.46(10) . . ?
C3 Si1 C10 111.31(11) . . ?
C10 Si1 C2 110.16(10) . . ?
O1 Si2 C6 104.83(9) . . ?
O1 Si2 C19 110.20(9) . . ?
O1 Si2 C1I 107.81(9) . . ?
C6 Si2 C1I 110.85(10) . . ?
C19 Si2 C6 111.61(10) . . ?
C19 Si2 C1I 111.27(11) . . ?
C9 O1 Si2 122.29(14) . . ?
C4 O3 Si1 122.83(14) . . ?
C17 O4 H4 109.5 . . ?
C1A O5 H5 109.5 . . ?
C5 C1 C1A 117.74(18) . . ?
C11 C1 C5 121.87(19) . . ?
C11 C1 C1A 120.30(19) . . ?
Si1 C2 H2 106.5 . . ?
C14 C2 Si1 113.92(15) . . ?
C14 C2 H2 106.5 . . ?
C1H C2 Si1 112.73(17) . . ?
C1H C2 H2 106.5 . . ?
C1H C2 C14 110.04(18) . . ?
Si1 C3 H3 107.3 . . ?
C16 C3 Si1 110.21(17) . . ?
C16 C3 H3 107.3 . . ?
C1G C3 Si1 113.97(16) . . ?
C1G C3 H3 107.3 . . ?
C1G C3 C16 110.4(2) . . ?
O3 C4 H4A 109.9 . . ?
O3 C4 H4B 109.9 . . ?
O3 C4 C13 108.70(18) . . ?
H4A C4 H4B 108.3 . . ?
C13 C4 H4A 109.9 . . ?
C13 C4 H4B 109.9 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 C9 110.92(18) . . ?
H5A C5 H5B 108.0 . . ?
C9 C5 H5A 109.5 . . ?
C9 C5 H5B 109.5 . . ?
Si2 C6 H6 106.5 . . ?
C1B C6 Si2 112.73(17) . . ?
C1B C6 H6 106.5 . . ?
C1L C6 Si2 113.99(15) . . ?
C1L C6 H6 106.5 . . ?
C1L C6 C1B 110.04(18) . . ?
H7A C7 H7B 108.1 . . ?
C17 C7 H7A 109.6 . . ?
C17 C7 H7B 109.6 . . ?
C17 C7 C1C 110.39(17) . . ?
C1C C7 H7A 109.6 . . ?
C1C C7 H7B 109.6 . . ?
O2 C8 C11 121.6(2) . . ?
O2 C8 C1F 120.7(2) . . ?
C11 C8 C1F 117.64(19) . . ?
O1 C9 C5 108.70(18) . . ?
O1 C9 H9A 109.9 . . ?
O1 C9 H9B 109.9 . . ?
C5 C9 H9A 109.9 . . ?
C5 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
Si1 C10 H10 107.4 . . ?
C1K C10 Si1 111.34(16) . . ?
C1K C10 H10 107.4 . . ?
C1K C10 C1N 110.9(2) . . ?
C1N C10 Si1 112.17(16) . . ?
C1N C10 H10 107.4 . . ?
C1 C11 C8 122.9(2) . . ?
C1 C11 H11 118.5 . . ?
C8 C11 H11 118.5 . . ?
O6 C12 C15 121.8(2) . . ?
O6 C12 C1C 121.05(19) . . ?
C15 C12 C1C 117.09(19) . . ?
C4 C13 H13A 109.2 . . ?
C4 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C18 C13 C4 111.98(18) . . ?
C18 C13 H13A 109.2 . . ?
C18 C13 H13B 109.2 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15 118.2 . . ?
C18 C15 C12 123.6(2) . . ?
C18 C15 H15 118.2 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C7 111.92(17) . . ?
O4 C17 H17 108.2 . . ?
O4 C17 C18 108.76(16) . . ?
C7 C17 H17 108.2 . . ?
C18 C17 C7 111.53(17) . . ?
C18 C17 H17 108.2 . . ?
C13 C18 C17 118.41(19) . . ?
C15 C18 C13 121.2(2) . . ?
C15 C18 C17 120.40(19) . . ?
Si2 C19 H19 107.1 . . ?
C1E C19 Si2 114.30(16) . . ?
C1E C19 H19 107.1 . . ?
C1J C19 Si2 110.33(17) . . ?
C1J C19 H19 107.1 . . ?
C1J C19 C1E 110.52(19) . . ?
O5 C1A C1 109.11(18) . . ?
O5 C1A H1A 108.3 . . ?
O5 C1A C1D 112.15(17) . . ?
C1 C1A H1A 108.3 . . ?
C1 C1A C1D 110.72(18) . . ?
C1D C1A H1A 108.3 . . ?
C6 C1B H1BA 109.5 . . ?
C6 C1B H1BB 109.5 . . ?
C6 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C7 C1C H1CA 109.2 . . ?
C7 C1C H1CB 109.2 . . ?
C12 C1C C7 112.05(18) . . ?
C12 C1C H1CA 109.2 . . ?
C12 C1C H1CB 109.2 . . ?
H1CA C1C H1CB 107.9 . . ?
C1A C1D H1DA 109.7 . . ?
C1A C1D H1DB 109.7 . . ?
H1DA C1D H1DB 108.2 . . ?
C1F C1D C1A 109.93(18) . . ?
C1F C1D H1DA 109.7 . . ?
C1F C1D H1DB 109.7 . . ?
C19 C1E H1EA 109.5 . . ?
C19 C1E H1EB 109.5 . . ?
C19 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C8 C1F C1D 113.16(19) . . ?
C8 C1F H1FA 108.9 . . ?
C8 C1F H1FB 108.9 . . ?
C1D C1F H1FA 108.9 . . ?
C1D C1F H1FB 108.9 . . ?
H1FA C1F H1FB 107.8 . . ?
C3 C1G H1GA 109.5 . . ?
C3 C1G H1GB 109.5 . . ?
C3 C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C2 C1H H1HA 109.5 . . ?
C2 C1H H1HB 109.5 . . ?
C2 C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
Si2 C1I H1I 107.3 . . ?
C1M C1I Si2 111.37(16) . . ?
C1M C1I H1I 107.3 . . ?
C1O C1I Si2 112.48(16) . . ?
C1O C1I H1I 107.3 . . ?
C1O C1I C1M 110.8(2) . . ?
C19 C1J H1JA 109.5 . . ?
C19 C1J H1JB 109.5 . . ?
C19 C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C10 C1K H1KA 109.5 . . ?
C10 C1K H1KB 109.5 . . ?
C10 C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C6 C1L H1LA 109.5 . . ?
C6 C1L H1LB 109.5 . . ?
C6 C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C1I C1M H1MA 109.5 . . ?
C1I C1M H1MB 109.5 . . ?
C1I C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C10 C1N H1NA 109.5 . . ?
C10 C1N H1NB 109.5 . . ?
C10 C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
C1I C1O H1OA 109.5 . . ?
C1I C1O H1OB 109.5 . . ?
C1I C1O H1OC 109.5 . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 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 O3 C4 C13 -149.43(14) . . . . ?
Si2 O1 C9 C5 155.16(14) . . . . ?
O1 Si2 C6 C1B -155.41(15) . . . . ?
O1 Si2 C6 C1L -29.03(19) . . . . ?
O1 Si2 C19 C1E -77.84(17) . . . . ?
O1 Si2 C19 C1J 47.43(18) . . . . ?
O1 Si2 C1I C1M -49.76(19) . . . . ?
O1 Si2 C1I C1O -174.9(2) . . . . ?
O2 C8 C11 C1 -176.1(2) . . . . ?
O2 C8 C1F C1D -158.9(2) . . . . ?
O3 Si1 C2 C14 29.06(19) . . . . ?
O3 Si1 C2 C1H 155.39(16) . . . . ?
O3 Si1 C3 C16 -47.80(18) . . . . ?
O3 Si1 C3 C1G 76.98(17) . . . . ?
O3 Si1 C10 C1K 50.76(19) . . . . ?
O3 Si1 C10 C1N 175.7(2) . . . . ?
O3 C4 C13 C18 -176.09(17) . . . . ?
O4 C17 C18 C13 31.8(3) . . . . ?
O4 C17 C18 C15 -150.3(2) . . . . ?
O5 C1A C1D C1F 177.92(19) . . . . ?
O6 C12 C15 C18 -177.8(2) . . . . ?
O6 C12 C1C C7 -154.2(2) . . . . ?
C1 C5 C9 O1 179.31(17) . . . . ?
C1 C1A C1D C1F 55.8(2) . . . . ?
C2 Si1 O3 C4 175.48(16) . . . . ?
C2 Si1 C3 C16 69.19(18) . . . . ?
C2 Si1 C3 C1G -166.03(16) . . . . ?
C2 Si1 C10 C1K -64.06(19) . . . . ?
C2 Si1 C10 C1N 60.9(2) . . . . ?
C3 Si1 O3 C4 -63.98(17) . . . . ?
C3 Si1 C2 C14 -90.67(19) . . . . ?
C3 Si1 C2 C1H 35.66(19) . . . . ?
C3 Si1 C10 C1K 171.77(17) . . . . ?
C3 Si1 C10 C1N -63.3(2) . . . . ?
C4 C13 C18 C15 93.5(2) . . . . ?
C4 C13 C18 C17 -88.5(2) . . . . ?
C5 C1 C11 C8 179.6(2) . . . . ?
C5 C1 C1A O5 26.7(3) . . . . ?
C5 C1 C1A C1D 150.56(19) . . . . ?
C6 Si2 O1 C9 -174.41(16) . . . . ?
C6 Si2 C19 C1E 166.11(16) . . . . ?
C6 Si2 C19 C1J -68.62(18) . . . . ?
C6 Si2 C1I C1M 64.45(19) . . . . ?
C6 Si2 C1I C1O -60.7(2) . . . . ?
C7 C17 C18 C13 155.67(19) . . . . ?
C7 C17 C18 C15 -26.3(3) . . . . ?
C10 Si1 O3 C4 57.70(18) . . . . ?
C10 Si1 C2 C14 145.26(17) . . . . ?
C10 Si1 C2 C1H -88.42(18) . . . . ?
C10 Si1 C3 C16 -167.39(16) . . . . ?
C10 Si1 C3 C1G -42.61(19) . . . . ?
C11 C1 C5 C9 -109.9(2) . . . . ?
C11 C1 C1A O5 -156.8(2) . . . . ?
C11 C1 C1A C1D -32.9(3) . . . . ?
C11 C8 C1F C1D 22.5(3) . . . . ?
C12 C15 C18 C13 177.1(2) . . . . ?
C12 C15 C18 C17 -0.9(3) . . . . ?
C15 C12 C1C C7 27.9(3) . . . . ?
C17 C7 C1C C12 -54.2(2) . . . . ?
C19 Si2 O1 C9 65.36(17) . . . . ?
C19 Si2 C6 C1B -36.12(18) . . . . ?
C19 Si2 C6 C1L 90.26(18) . . . . ?
C19 Si2 C1I C1M -170.72(17) . . . . ?
C19 Si2 C1I C1O 64.2(2) . . . . ?
C1A C1 C5 C9 66.6(2) . . . . ?
C1A C1 C11 C8 3.1(3) . . . . ?
C1A C1D C1F C8 -51.2(3) . . . . ?
C1C C7 C17 O4 175.18(17) . . . . ?
C1C C7 C17 C18 53.1(2) . . . . ?
C1C C12 C15 C18 0.0(3) . . . . ?
C1F C8 C11 C1 2.5(4) . . . . ?
C1I Si2 O1 C9 -56.26(18) . . . . ?
C1I Si2 C6 C1B 88.52(18) . . . . ?
C1I Si2 C6 C1L -145.10(17) . . . . ?
C1I Si2 C19 C1E 41.70(19) . . . . ?
C1I Si2 C19 C1J 166.97(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.375
_oxdiff_exptl_absorpt_empirical_full_min 0.515
