# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_190716_s1_xy
_database_code_depnum_ccdc_archive 'CCDC 2083784'
loop_
_audit_author_name
_audit_author_address
'Daibing Luo '
;Sichuan University
China
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_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         'C24 H37 N O5 Si'
_chemical_formula_sum            'C24 H37 N O5 Si'
_chemical_formula_weight         447.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3si1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   25.9894(16)
_cell_length_b                   7.4776(8)
_cell_length_c                   13.2343(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.539(7)
_cell_angle_gamma                90
_cell_volume                     2559.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2750
_cell_measurement_theta_min      3.1480
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   23.00   0.3000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -120.0000 130

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   16.10   0.3000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2325  -19.0000 -180.0000 227

#__ type_ start__ end____ width___ exp.time_
  3 omega  -81.00    1.50   0.3000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   90.0000 275

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   83.20   0.3000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2325  178.0000   60.0000 154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0063843000
_diffrn_orient_matrix_UB_12      0.0869541000
_diffrn_orient_matrix_UB_13      0.0160944000
_diffrn_orient_matrix_UB_21      0.0257005000
_diffrn_orient_matrix_UB_22      0.0284207000
_diffrn_orient_matrix_UB_23      -0.0046618000
_diffrn_orient_matrix_UB_31      -0.0071295000
_diffrn_orient_matrix_UB_32      0.0247973000
_diffrn_orient_matrix_UB_33      -0.0512080000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2828
_reflns_number_total             5225
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      1.020
_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)+(0.0872P)²+2.4326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2474
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
1.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B)
1.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18)
1.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.61679(4) 0.42975(17) 0.39822(9) 0.0498(4) Uani 1 1 d . . . . .
O1 O 1.07179(15) 0.0757(9) 0.2681(4) 0.134(2) Uani 1 1 d . . . . .
O2 O 1.11915(14) 0.0944(8) 0.4068(3) 0.127(2) Uani 1 1 d . . . . .
O3 O 0.91364(12) 0.4102(7) 0.6442(3) 0.1003(15) Uani 1 1 d . . . . .
O4 O 0.86361(10) 0.3401(5) 0.5045(2) 0.0663(9) Uani 1 1 d . . . . .
O5 O 0.67287(9) 0.3493(4) 0.3742(2) 0.0506(7) Uani 1 1 d . . . . .
N1 N 1.07798(16) 0.1085(8) 0.3566(4) 0.0891(15) Uani 1 1 d . . . . .
C1 C 0.75921(16) 0.7422(6) 0.3075(4) 0.0612(12) Uani 1 1 d . . . . .
C2 C 0.73979(14) 0.5942(6) 0.3722(3) 0.0470(10) Uani 1 1 d . . . . .
H2 H 0.7255 0.6370 0.4337 0.056 Uiso 1 1 calc R . . . .
C3 C 0.76570(14) 0.4133(6) 0.3844(3) 0.0475(10) Uani 1 1 d . . . . .
H3 H 0.7943 0.3941 0.3425 0.057 Uiso 1 1 calc R . . . .
C4 C 0.71341(14) 0.4291(5) 0.3268(3) 0.0431(9) Uani 1 1 d . . . . .
C5 C 0.70863(17) 0.4045(7) 0.2137(3) 0.0603(12) Uani 1 1 d . . . . .
H5A H 0.7314 0.3081 0.1974 0.072 Uiso 1 1 calc R . . . .
H5B H 0.6735 0.3684 0.1917 0.072 Uiso 1 1 calc R . . . .
C6 C 0.7211(3) 0.5640(10) 0.1562(5) 0.128(3) Uani 1 1 d . . . . .
H6A H 0.7300 0.5249 0.0902 0.154 Uiso 1 1 calc R . . . .
H6B H 0.6899 0.6356 0.1449 0.154 Uiso 1 1 calc R . . . .
C7 C 0.7608(3) 0.6755(10) 0.1980(5) 0.111(2) Uani 1 1 d . . . . .
H7A H 0.7616 0.7797 0.1545 0.133 Uiso 1 1 calc R . . . .
H7B H 0.7932 0.6124 0.1946 0.133 Uiso 1 1 calc R . . . .
C8 C 0.8139(2) 0.7930(9) 0.3482(5) 0.110(2) Uani 1 1 d . . . . .
H8A H 0.8140 0.8337 0.4170 0.165 Uiso 1 1 calc GR . . . .
H8B H 0.8262 0.8868 0.3072 0.165 Uiso 1 1 calc GR . . . .
H8C H 0.8360 0.6906 0.3461 0.165 Uiso 1 1 calc GR . . . .
C9 C 0.7238(2) 0.9029(7) 0.3104(6) 0.108(2) Uani 1 1 d . . . . .
H9A H 0.6899 0.8717 0.2807 0.162 Uiso 1 1 calc GR . . . .
H9B H 0.7371 0.9994 0.2726 0.162 Uiso 1 1 calc GR . . . .
H9C H 0.7221 0.9396 0.3795 0.162 Uiso 1 1 calc GR . . . .
C10 C 0.77241(15) 0.3278(7) 0.4881(3) 0.0634(13) Uani 1 1 d . . . . .
H10A H 0.7418 0.3512 0.5224 0.076 Uiso 1 1 calc R . . . .
H10B H 0.7751 0.1993 0.4798 0.076 Uiso 1 1 calc R . . . .
C11 C 0.81870(15) 0.3920(8) 0.5537(3) 0.0664(14) Uani 1 1 d . . . . .
H11A H 0.8175 0.5210 0.5611 0.080 Uiso 1 1 calc R . . . .
H11B H 0.8197 0.3383 0.6206 0.080 Uiso 1 1 calc R . . . .
C12 C 0.90930(17) 0.3537(7) 0.5598(4) 0.0643(13) Uani 1 1 d . . . . .
C13 C 0.95206(15) 0.2890(7) 0.5035(3) 0.0572(12) Uani 1 1 d . . . . .
C14 C 0.94502(16) 0.2334(8) 0.4049(3) 0.0716(15) Uani 1 1 d . . . . .
H14 H 0.9120 0.2343 0.3709 0.086 Uiso 1 1 calc R . . . .
C15 C 0.98583(17) 0.1765(8) 0.3556(4) 0.0793(17) Uani 1 1 d . . . . .
H15 H 0.9812 0.1402 0.2882 0.095 Uiso 1 1 calc R . . . .
C16 C 1.03433(16) 0.1745(7) 0.4091(4) 0.0648(13) Uani 1 1 d . . . . .
C17 C 1.04221(16) 0.2274(8) 0.5067(4) 0.0735(15) Uani 1 1 d . . . . .
H17 H 1.0752 0.2245 0.5409 0.088 Uiso 1 1 calc R . . . .
C18 C 1.00115(16) 0.2853(8) 0.5544(4) 0.0749(16) Uani 1 1 d . . . . .
H18 H 1.0061 0.3227 0.6216 0.090 Uiso 1 1 calc R . . . .
C19 C 0.62300(19) 0.5395(8) 0.5235(4) 0.0839(17) Uani 1 1 d . . . . .
H19A H 0.6386 0.4582 0.5736 0.126 Uiso 1 1 calc GR . . . .
H19B H 0.5894 0.5734 0.5412 0.126 Uiso 1 1 calc GR . . . .
H19C H 0.6442 0.6442 0.5211 0.126 Uiso 1 1 calc GR . . . .
C20 C 0.59168(18) 0.5930(7) 0.3010(4) 0.0827(17) Uani 1 1 d . . . . .
H20A H 0.6156 0.6903 0.2990 0.124 Uiso 1 1 calc GR . . . .
H20B H 0.5589 0.6378 0.3175 0.124 Uiso 1 1 calc GR . . . .
H20C H 0.5874 0.5356 0.2358 0.124 Uiso 1 1 calc GR . . . .
C21 C 0.57409(14) 0.2271(6) 0.3985(3) 0.0539(11) Uani 1 1 d . . . . .
C22 C 0.5695(2) 0.1410(8) 0.2935(4) 0.0899(18) Uani 1 1 d . . . . .
H22A H 0.5550 0.2256 0.2441 0.135 Uiso 1 1 calc GR . . . .
H22B H 0.5475 0.0380 0.2934 0.135 Uiso 1 1 calc GR . . . .
H22C H 0.6032 0.1052 0.2769 0.135 Uiso 1 1 calc GR . . . .
C23 C 0.5980(2) 0.0919(7) 0.4757(5) 0.0879(18) Uani 1 1 d . . . . .
H23A H 0.6320 0.0604 0.4591 0.132 Uiso 1 1 calc GR . . . .
H23B H 0.5768 -0.0133 0.4743 0.132 Uiso 1 1 calc GR . . . .
H23C H 0.6003 0.1437 0.5424 0.132 Uiso 1 1 calc GR . . . .
C24 C 0.51996(17) 0.2809(8) 0.4249(5) 0.0908(18) Uani 1 1 d . . . . .
H24A H 0.5224 0.3309 0.4920 0.136 Uiso 1 1 calc GR . . . .
H24B H 0.4981 0.1773 0.4222 0.136 Uiso 1 1 calc GR . . . .
H24C H 0.5056 0.3681 0.3769 0.136 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 O5 1.636(3) . ?
Si1 C19 1.844(5) . ?
Si1 C20 1.847(5) . ?
Si1 C21 1.879(4) . ?
O1 N1 1.192(6) . ?
O2 N1 1.208(5) . ?
O3 C12 1.189(5) . ?
O4 C11 1.443(5) . ?
O4 C12 1.337(5) . ?
O5 C4 1.409(5) . ?
N1 C16 1.472(6) . ?
C1 C2 1.516(6) . ?
C1 C7 1.538(8) . ?
C1 C8 1.519(6) . ?
C1 C9 1.516(7) . ?
C2 H2 0.9800 . ?
C2 C3 1.512(6) . ?
C2 C4 1.508(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.497(5) . ?
C3 C10 1.508(6) . ?
C4 C5 1.501(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.468(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.397(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.493(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.478(6) . ?
C13 C14 1.365(6) . ?
C13 C18 1.384(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C16 C17 1.347(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.526(7) . ?
C21 C23 1.527(6) . ?
C21 C24 1.535(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O5 Si1 C19 109.64(19) . . ?
O5 Si1 C20 111.7(2) . . ?
O5 Si1 C21 103.97(17) . . ?
C19 Si1 C20 109.1(3) . . ?
C19 Si1 C21 111.0(2) . . ?
C20 Si1 C21 111.4(2) . . ?
C12 O4 C11 116.5(4) . . ?
C4 O5 Si1 130.5(2) . . ?
O1 N1 O2 123.4(5) . . ?
O1 N1 C16 119.7(4) . . ?
O2 N1 C16 116.8(5) . . ?
C2 C1 C7 109.7(4) . . ?
C2 C1 C8 109.5(4) . . ?
C2 C1 C9 109.2(4) . . ?
C8 C1 C7 107.9(5) . . ?
C9 C1 C7 110.6(5) . . ?
C9 C1 C8 110.0(5) . . ?
C1 C2 H2 113.8 . . ?
C3 C2 C1 123.0(4) . . ?
C3 C2 H2 113.8 . . ?
C4 C2 C1 122.4(4) . . ?
C4 C2 H2 113.8 . . ?
C4 C2 C3 59.4(3) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 C2 60.1(2) . . ?
C4 C3 H3 115.1 . . ?
C4 C3 C10 121.1(3) . . ?
C10 C3 C2 119.2(4) . . ?
C10 C3 H3 115.1 . . ?
O5 C4 C2 120.0(3) . . ?
O5 C4 C3 114.9(3) . . ?
O5 C4 C5 113.5(3) . . ?
C3 C4 C2 60.4(3) . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 C2 119.2(4) . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114.6(4) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 C5 118.1(6) . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C1 C7 H7A 107.6 . . ?
C1 C7 H7B 107.6 . . ?
C6 C7 C1 118.7(5) . . ?
C6 C7 H7A 107.6 . . ?
C6 C7 H7B 107.6 . . ?
H7A C7 H7B 107.1 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 108.7 . . ?
C3 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C3 114.1(4) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
O4 C11 C10 107.0(4) . . ?
O4 C11 H11A 110.3 . . ?
O4 C11 H11B 110.3 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
O3 C12 O4 122.7(5) . . ?
O3 C12 C13 125.6(4) . . ?
O4 C12 C13 111.7(4) . . ?
C14 C13 C12 123.0(4) . . ?
C14 C13 C18 119.4(4) . . ?
C18 C13 C12 117.6(4) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(5) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 N1 117.8(5) . . ?
C17 C16 N1 119.9(4) . . ?
C17 C16 C15 122.2(5) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si1 109.4(3) . . ?
C22 C21 C23 108.8(4) . . ?
C22 C21 C24 109.0(4) . . ?
C23 C21 Si1 109.4(3) . . ?
C23 C21 C24 110.1(4) . . ?
C24 C21 Si1 110.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 O5 C4 C2 60.6(4) . . . . ?
Si1 O5 C4 C3 129.5(3) . . . . ?
Si1 O5 C4 C5 -89.2(4) . . . . ?
O1 N1 C16 C15 7.3(9) . . . . ?
O1 N1 C16 C17 -173.8(6) . . . . ?
O2 N1 C16 C15 -174.3(6) . . . . ?
O2 N1 C16 C17 4.5(8) . . . . ?
O3 C12 C13 C14 -176.8(6) . . . . ?
O3 C12 C13 C18 3.3(9) . . . . ?
O4 C12 C13 C14 3.8(7) . . . . ?
O4 C12 C13 C18 -176.1(5) . . . . ?
O5 Si1 C21 C22 -62.7(3) . . . . ?
O5 Si1 C21 C23 56.4(4) . . . . ?
O5 Si1 C21 C24 177.6(3) . . . . ?
O5 C4 C5 C6 138.1(5) . . . . ?
N1 C16 C17 C18 -179.0(5) . . . . ?
C1 C2 C3 C4 -111.0(4) . . . . ?
C1 C2 C3 C10 137.8(4) . . . . ?
C1 C2 C4 O5 -144.7(4) . . . . ?
C1 C2 C4 C3 111.9(4) . . . . ?
C1 C2 C4 C5 3.5(5) . . . . ?
C2 C1 C7 C6 38.4(8) . . . . ?
C2 C3 C4 O5 -111.7(4) . . . . ?
C2 C3 C4 C5 109.2(4) . . . . ?
C2 C3 C10 C11 -82.8(5) . . . . ?
C2 C4 C5 C6 -12.0(6) . . . . ?
C3 C2 C4 O5 103.4(4) . . . . ?
C3 C2 C4 C5 -108.5(4) . . . . ?
C3 C4 C5 C6 -82.3(6) . . . . ?
C3 C10 C11 O4 -63.6(5) . . . . ?
C4 C2 C3 C10 -111.2(4) . . . . ?
C4 C3 C10 C11 -153.6(4) . . . . ?
C4 C5 C6 C7 35.8(9) . . . . ?
C5 C6 C7 C1 -51.7(10) . . . . ?
C7 C1 C2 C3 57.5(5) . . . . ?
C7 C1 C2 C4 -14.7(6) . . . . ?
C8 C1 C2 C3 -60.7(6) . . . . ?
C8 C1 C2 C4 -132.8(5) . . . . ?
C8 C1 C7 C6 157.6(7) . . . . ?
C9 C1 C2 C3 178.8(4) . . . . ?
C9 C1 C2 C4 106.7(5) . . . . ?
C9 C1 C7 C6 -82.1(8) . . . . ?
C10 C3 C4 O5 -3.7(6) . . . . ?
C10 C3 C4 C2 108.1(5) . . . . ?
C10 C3 C4 C5 -142.7(4) . . . . ?
C11 O4 C12 O3 -2.1(8) . . . . ?
C11 O4 C12 C13 177.3(4) . . . . ?
C12 O4 C11 C10 -167.4(4) . . . . ?
C12 C13 C14 C15 179.3(5) . . . . ?
C12 C13 C18 C17 -179.9(5) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C14 C13 C18 C17 0.2(9) . . . . ?
C14 C15 C16 N1 178.4(5) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
C16 C17 C18 C13 0.3(9) . . . . ?
C18 C13 C14 C15 -0.8(9) . . . . ?
C19 Si1 O5 C4 -89.1(4) . . . . ?
C19 Si1 C21 C22 179.5(3) . . . . ?
C19 Si1 C21 C23 -61.4(4) . . . . ?
C19 Si1 C21 C24 59.8(4) . . . . ?
C20 Si1 O5 C4 31.9(4) . . . . ?
C20 Si1 C21 C22 57.7(4) . . . . ?
C20 Si1 C21 C23 176.8(4) . . . . ?
C20 Si1 C21 C24 -62.0(4) . . . . ?
C21 Si1 O5 C4 152.2(3) . . . . ?

_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_200715_s4_xy_6001
_database_code_depnum_ccdc_archive 'CCDC 2083785'
loop_
_audit_author_name
_audit_author_address
'Daibing Luo '
;Sichuan University
China
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_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         'C51 H92 O3 Si2'
_chemical_formula_sum            'C51 H92 O3 Si2'
_chemical_formula_weight         809.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3si1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.479(3)
_cell_length_b                   12.0136(15)
_cell_length_c                   20.224(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.64(2)
_cell_angle_gamma                90
_cell_volume                     2685.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0980
_cell_measurement_theta_min      3.5840
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11934
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.138
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   22.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.6336  -99.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   41.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.6648  -19.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   86.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   38.0000  -60.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0015297000
_diffrn_orient_matrix_UB_12      0.0162180000
_diffrn_orient_matrix_UB_13      -0.0335227000
_diffrn_orient_matrix_UB_21      0.0621625000
_diffrn_orient_matrix_UB_22      -0.0139029000
_diffrn_orient_matrix_UB_23      0.0079933000
_diffrn_orient_matrix_UB_31      -0.0152307000
_diffrn_orient_matrix_UB_32      -0.0551146000
_diffrn_orient_matrix_UB_33      -0.0118755000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_full    0.752
_reflns_Friedel_fraction_max     0.709
_reflns_number_gt                5713
_reflns_number_total             9462
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1723 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.017
_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)+(0.1172P)²+0.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.056) H2(0.068) H3A(0.086) H3B(0.086) H4A(0.085) H4B(0.085)
 H6A(0.084) H6B(0.084) H7A(0.079) H7B(0.079) H10A(0.082) H10B(0.082)
 H11A(0.086) H11B(0.086) H12(0.065) H14(0.08) H15A(0.097) H15B(0.097)
 H16A(0.081) H16B(0.081) H18(0.057) H19A(0.069) H19B(0.069) H20A(0.06)
 H20B(0.06) H21(0.053) H22(0.07) H23A(0.132) H23B(0.132) H23C(0.132)
 H24A(0.094) H24B(0.094) H26A(0.169) H26B(0.169) H27A(0.132) H27B(0.132)
 H28A(0.124) H28B(0.124) H29A(0.139) H29B(0.139) H31(0.216) H31A(0.216)
 H32(0.232) H33A(0.291) H33B(0.291) H33C(0.291) H34A(0.084) H34B(0.084)
 H35A(0.355) H35B(0.355) H35C(0.355) H36A(0.238) H36B(0.238) H36C(0.238)
 H38A(0.381) H38B(0.381) H38C(0.381) H39A(0.291) H39B(0.291) H39C(0.291)
 H40A(0.317) H40B(0.317) H40C(0.317) H41A(0.081) H41B(0.081) H41C(0.081)
 H42A(0.113) H42B(0.113) H42C(0.113) H43A(0.12) H43B(0.12) H43C(0.12)
 H44A(0.119) H44B(0.119) H44C(0.119) H45A(0.458) H45B(0.458) H45C(0.458)
 H46A(0.485) H46B(0.485) H46C(0.485) H48A(0.357) H48B(0.357) H48C(0.357)
 H49A(0.357) H49B(0.357) H49C(0.357) H50A(0.392) H50B(0.392) H50C(0.392)
 H51A(0.117) H51B(0.117) H51C(0.117) H32A(0.232) H33D(0.291) H33E(0.291)
 H33F(0.291)
 Fixed X: H1(0.047) H2(0.2291) H3A(0.0083) H3B(0.1006) H4A(-0.0446) H4B(-
 0.0954) H6A(-0.0421) H6B(-0.0753) H7A(0.1326) H7B(0.0267) H10A(0.1732)
 H10B(0.1166) H11A(0.2317) H11B(0.3461) H12(0.2321) H14(0.3039) H15A(0.5364)
 H15B(0.4629) H16A(0.4502) H16B(0.3209) H18(0.2309) H19A(0.3838) H19B(0.425)
 H20A(0.3148) H20B(0.2102) H21(0.267) H22(0.2125) H23A(0.2686) H23B(0.2135)
 H23C(0.1346) H24A(-0.0253) H24B(0.0053) H26A(-0.0883) H26B(-0.0295)
 H27A(0.2084) H27B(0.1219) H28A(0.1113) H28B(0.0332) H29A(0.2869) H29B(0.2038)
 H31(0.3249) H31A(0.2612) H32(0.2602) H33A(0.4433) H33B(0.3192) H33C(0.3591)
 H34A(0.1972) H34B(0.2101) H35A(0.2189) H35B(0.3239) H35C(0.3034) H36A(0.3004)
 H36B(0.2987) H36C(0.1955) H38A(-0.0851) H38B(-0.0719) H38C(0.0283)
 H39A(0.0076) H39B(-0.0729) H39C(-0.1062) H40A(0.153) H40B(0.0265) H40C(0.1215)
 H41A(0.0816) H41B(0.0236) H41C(-0.0213) H42A(0.3013) H42B(0.3868) H42C(0.3937)
 H43A(0.1864) H43B(0.285) H43C(0.258) H44A(0.4611) H44B(0.4839) H44C(0.5398)
 H45A(0.2745) H45B(0.2869) H45C(0.2357) H46A(0.6167) H46B(0.5137) H46C(0.5882)
 H48A(0.5925) H48B(0.4609) H48C(0.5692) H49A(0.4018) H49B(0.3384) H49C(0.4358)
 H50A(0.6877) H50B(0.6045) H50C(0.623) H51A(0.5004) H51B(0.5629) H51C(0.5325)
 H32A(0.3661) H33D(0.3515) H33E(0.4803) H33F(0.4052)
 Fixed Y: H1(0.5128) H2(0.5703) H3A(0.6443) H3B(0.5681) H4A(0.4404)
 H4B(0.4984) H6A(0.2587) H6B(0.3475) H7A(0.2115) H7B(0.2054) H10A(0.1165)
 H10B(0.1968) H11A(0.0635) H11B(0.0939) H12(0.2464) H14(0.2902) H15A(0.3251)
 H15B(0.4125) H16A(0.4556) H16B(0.4297) H18(0.3878) H19A(0.5085) H19B(0.4284)
 H20A(0.5645) H20B(0.5509) H21(0.3971) H22(0.6988) H23A(0.761) H23B(0.8564)
 H23C(0.7993) H24A(0.7431) H24B(0.6801) H26A(0.921) H26B(0.9939) H27A(0.8499)
 H27B(0.9323) H28A(0.7002) H28B(0.786) H29A(0.7739) H29B(0.8514) H31(0.763)
 H31A(0.6409) H32(0.5971) H33A(0.6655) H33B(0.6512) H33C(0.7688) H34A(0.4046)
 H34B(0.3053) H35A(0.2632) H35B(0.1867) H35C(0.3042) H36A(0.1331) H36B(0.0372)
 H36C(0.0453) H38A(0.2246) H38B(0.1411) H38C(0.2309) H39A(0.0334) H39B(-0.0218)
 H39C(0.0962) H40A(0.0421) H40B(-0.0169) H40C(-0.0496) H41A(0.4482) H41B(0.33)
 H41C(0.4092) H42A(0.1932) H42B(0.1681) H42C(0.2835) H43A(0.126) H43B(0.0743)
 H43C(0.0198) H44A(0.042) H44B(0.0477) H44C(0.1383) H45A(0.361) H45B(0.2709)
 H45C(0.2376) H46A(0.3464) H46B(0.4338) H46C(0.3875) H48A(0.1163) H48B(0.1646)
 H48C(0.2413) H49A(0.0124) H49B(0.0717) H49C(-0.0205) H50A(0.1263) H50B(0.0914)
 H50C(0.0102) H51A(0.1973) H51B(0.2699) H51C(0.322) H32A(0.8266) H33D(0.8006)
 H33E(0.7908) H33F(0.6831)
 Fixed Z: H1(0.3101) H2(0.2479) H3A(0.1696) H3B(0.1452) H4A(0.1365)
 H4B(0.1931) H6A(0.2296) H6B(0.2784) H7A(0.311) H7B(0.3461) H10A(0.4323)
 H10B(0.4762) H11A(0.5486) H11B(0.5238) H12(0.5895) H14(0.7152) H15A(0.6974)
 H15B(0.7274) H16A(0.6124) H16B(0.6205) H18(0.5107) H19A(0.5059) H19B(0.4554)
 H20A(0.3909) H20B(0.4264) H21(0.3348) H22(0.3308) H23A(0.2318) H23B(0.2668)
 H23C(0.1999) H24A(0.2518) H24B(0.3221) H26A(0.2645) H26B(0.3322) H27A(0.3964)
 H27B(0.4202) H28A(0.4351) H28B(0.4629) H29A(0.513) H29B(0.5429) H31(0.6446)
 H31A(0.6684) H32(0.7032) H33A(0.7943) H33B(0.812) H33C(0.7926) H34A(0.1885)
 H34B(0.2406) H35A(0.0286) H35B(0.0701) H35C(0.0988) H36A(0.2256) H36B(0.1728)
 H36C(0.2099) H38A(0.0221) H38B(-0.035) H38C(-0.007) H39A(0.1473) H39B(0.0802)
 H39C(0.1026) H40A(0.0041) H40B(-0.017) H40C(0.0517) H41A(0.4438) H41B(0.4434)
 H41C(0.38) H42A(0.3625) H42B(0.4356) H42C(0.4007) H43A(0.6664) H43B(0.728)
 H43C(0.6551) H44A(0.633) H44B(0.7129) H44C(0.6748) H45A(0.8492) H45B(0.9068)
 H45C(0.8294) H46A(0.9228) H46B(0.8951) H46C(0.8466) H48A(1.0176) H48B(1)
 H48C(0.9959) H49A(0.8493) H49B(0.8993) H49C(0.9271) H50A(0.9183) H50B(0.8464)
 H50C(0.9091) H51A(0.5409) H51B(0.6051) H51C(0.5313) H32A(0.6602) H33D(0.784)
 H33E(0.7718) H33F(0.7756)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.1596(3) 0.17756(19) 0.11964(12) 0.1059(8) Uani 1 1 d . . . . .
Si2 Si 0.4413(2) 0.2535(2) 0.85624(9) 0.0941(7) Uani 1 1 d . . . . .
O1 O 0.1312(9) 0.6138(7) 0.5537(5) 0.151(3) Uani 1 1 d . . . . .
O2 O 0.0938(5) 0.2758(4) 0.1508(2) 0.0891(14) Uani 1 1 d . . . . .
O3 O 0.4416(4) 0.2179(4) 0.77999(19) 0.0865(14) Uani 1 1 d . . . . .
C1 C 0.1134(5) 0.4865(4) 0.2922(2) 0.0464(12) Uani 1 1 d . . . . .
H1 H 0.0470 0.5128 0.3101 0.056 Uiso 1 1 calc R . . . .
C2 C 0.1483(5) 0.5858(4) 0.2533(3) 0.0567(14) Uani 1 1 d . . . . .
H2 H 0.2291 0.5703 0.2479 0.068 Uiso 1 1 calc R . . . .
C3 C 0.0571(6) 0.5773(5) 0.1799(3) 0.0716(17) Uani 1 1 d . . . . .
H3A H 0.0083 0.6443 0.1696 0.086 Uiso 1 1 calc R . . . .
H3B H 0.1006 0.5681 0.1452 0.086 Uiso 1 1 calc R . . . .
C4 C -0.0223(6) 0.4771(5) 0.1809(3) 0.0707(16) Uani 1 1 d . . . . .
H4A H -0.0446 0.4404 0.1365 0.085 Uiso 1 1 calc R . . . .
H4B H -0.0954 0.4984 0.1931 0.085 Uiso 1 1 calc R . . . .
C5 C 0.0574(5) 0.4015(4) 0.2359(3) 0.0555(13) Uani 1 1 d . . . . .
C6 C -0.0087(6) 0.3134(5) 0.2649(3) 0.0699(16) Uani 1 1 d . . . . .
H6A H -0.0421 0.2587 0.2296 0.084 Uiso 1 1 calc R . . . .
H6B H -0.0753 0.3475 0.2784 0.084 Uiso 1 1 calc R . . . .
C7 C 0.0744(6) 0.2558(5) 0.3265(3) 0.0660(15) Uani 1 1 d . . . . .
H7A H 0.1326 0.2115 0.3110 0.079 Uiso 1 1 calc R . . . .
H7B H 0.0267 0.2054 0.3461 0.079 Uiso 1 1 calc R . . . .
C8 C 0.1437(5) 0.3361(4) 0.3832(3) 0.0482(12) Uani 1 1 d . . . . .
C9 C 0.2448(5) 0.2718(4) 0.4396(2) 0.0484(12) Uani 1 1 d . . . . .
C10 C 0.1921(6) 0.1740(4) 0.4673(3) 0.0681(16) Uani 1 1 d . . . . .
H10A H 0.1732 0.1165 0.4323 0.082 Uiso 1 1 calc R . . . .
H10B H 0.1166 0.1968 0.4762 0.082 Uiso 1 1 calc R . . . .
C11 C 0.2737(7) 0.1240(5) 0.5331(3) 0.0715(17) Uani 1 1 d . . . . .
H11A H 0.2317 0.0635 0.5486 0.086 Uiso 1 1 calc R . . . .
H11B H 0.3461 0.0939 0.5238 0.086 Uiso 1 1 calc R . . . .
C12 C 0.3088(5) 0.2112(4) 0.5889(3) 0.0542(13) Uani 1 1 d . . . . .
H12 H 0.2321 0.2464 0.5895 0.065 Uiso 1 1 calc R . . . .
C13 C 0.3582(5) 0.1619(5) 0.6626(3) 0.0567(14) Uani 1 1 d . . . . .
C14 C 0.3821(5) 0.2595(5) 0.7136(3) 0.0664(15) Uani 1 1 d . . . . .
H14 H 0.3039 0.2902 0.7152 0.080 Uiso 1 1 calc R . . . .
C15 C 0.4556(6) 0.3523(6) 0.6946(3) 0.0809(19) Uani 1 1 d . . . . .
H15A H 0.5364 0.3251 0.6974 0.097 Uiso 1 1 calc R . . . .
H15B H 0.4629 0.4125 0.7274 0.097 Uiso 1 1 calc R . . . .
C16 C 0.3991(6) 0.3972(5) 0.6223(3) 0.0676(16) Uani 1 1 d . . . . .
H16A H 0.4502 0.4556 0.6124 0.081 Uiso 1 1 calc R . . . .
H16B H 0.3209 0.4297 0.6205 0.081 Uiso 1 1 calc R . . . .
C17 C 0.3827(5) 0.3058(4) 0.5672(3) 0.0520(13) Uani 1 1 d . . . . .
C18 C 0.3006(4) 0.3564(4) 0.4981(2) 0.0472(12) Uani 1 1 d . . . . .
H18 H 0.2309 0.3878 0.5107 0.057 Uiso 1 1 calc R . . . .
C19 C 0.3554(5) 0.4544(5) 0.4695(3) 0.0574(14) Uani 1 1 d . . . . .
H19A H 0.3838 0.5085 0.5059 0.069 Uiso 1 1 calc R . . . .
H19B H 0.4250 0.4284 0.4554 0.069 Uiso 1 1 calc R . . . .
C20 C 0.2701(5) 0.5106(4) 0.4100(3) 0.0502(12) Uani 1 1 d . . . . .
H20A H 0.3148 0.5645 0.3909 0.060 Uiso 1 1 calc R . . . .
H20B H 0.2102 0.5509 0.4264 0.060 Uiso 1 1 calc R . . . .
C21 C 0.2048(4) 0.4316(4) 0.3531(2) 0.0438(11) Uani 1 1 d . . . . .
H21 H 0.2670 0.3971 0.3348 0.053 Uiso 1 1 calc R . . . .
C22 C 0.1532(5) 0.7013(4) 0.2857(3) 0.0587(14) Uani 1 1 d . . . . .
H22 H 0.2125 0.6988 0.3308 0.070 Uiso 1 1 calc R . . . .
C23 C 0.1965(7) 0.7875(6) 0.2420(4) 0.088(2) Uani 1 1 d . . . . .
H23A H 0.2686 0.7610 0.2318 0.132 Uiso 1 1 calc GR . . . .
H23B H 0.2135 0.8564 0.2668 0.132 Uiso 1 1 calc GR . . . .
H23C H 0.1346 0.7993 0.1999 0.132 Uiso 1 1 calc GR . . . .
C24 C 0.0333(6) 0.7376(5) 0.2964(4) 0.0780(18) Uani 1 1 d . . . . .
H24A H -0.0253 0.7431 0.2518 0.094 Uiso 1 1 calc R . . . .
H24B H 0.0053 0.6801 0.3221 0.094 Uiso 1 1 calc R . . . .
C25 C 0.0356(7) 0.8464(6) 0.3333(5) 0.088(2) Uani 1 1 d . . . . .
C26 C -0.0337(9) 0.9278(7) 0.3077(6) 0.141(4) Uani 1 1 d . . . . .
H26A H -0.0883 0.9210 0.2645 0.169 Uiso 1 1 calc R . . . .
H26B H -0.0295 0.9939 0.3322 0.169 Uiso 1 1 calc R . . . .
C27 C 0.1279(9) 0.8581(6) 0.4025(5) 0.110(3) Uani 1 1 d . . . . .
H27A H 0.2084 0.8499 0.3964 0.132 Uiso 1 1 calc R . . . .
H27B H 0.1219 0.9323 0.4202 0.132 Uiso 1 1 calc R . . . .
C28 C 0.1115(8) 0.7742(7) 0.4543(4) 0.104(2) Uani 1 1 d . . . . .
H28A H 0.1113 0.7002 0.4351 0.124 Uiso 1 1 calc R . . . .
H28B H 0.0332 0.7860 0.4629 0.124 Uiso 1 1 calc R . . . .
C29 C 0.2081(8) 0.7796(9) 0.5218(5) 0.116(3) Uani 1 1 d . . . . .
H29A H 0.2869 0.7739 0.5130 0.139 Uiso 1 1 calc R . . . .
H29B H 0.2038 0.8514 0.5429 0.139 Uiso 1 1 calc R . . . .
C30 C 0.1973(11) 0.6918(11) 0.5701(5) 0.119(3) Uani 1 1 d . . . . .
C31 C 0.2729(12) 0.7034(14) 0.6438(7) 0.180(6) Uani 1 1 d D . . . .
H31 H 0.3249 0.7630 0.6446 0.216 Uiso 0.486(16) 1 calc R . P A 1
H31A H 0.2612 0.6409 0.6684 0.216 Uiso 0.514(16) 1 calc R . P A 2
C32 C 0.296(3) 0.667(3) 0.7053(12) 0.194(5) Uani 0.486(16) 1 d D . P A 1
H32 H 0.2602 0.5971 0.7032 0.232 Uiso 0.486(16) 1 calc R . P A 1
C33 C 0.361(3) 0.690(3) 0.7838(14) 0.194(5) Uani 0.486(16) 1 d D . P A 1
H33A H 0.4433 0.6655 0.7943 0.291 Uiso 0.486(16) 1 calc DGR . P A 1
H33B H 0.3192 0.6512 0.8120 0.291 Uiso 0.486(16) 1 calc GR . P A 1
H33C H 0.3591 0.7688 0.7926 0.291 Uiso 0.486(16) 1 calc GR . P A 1
C34 C 0.1530(6) 0.3475(5) 0.2054(3) 0.0704(16) Uani 1 1 d . . . . .
H34A H 0.1972 0.4046 0.1885 0.084 Uiso 1 1 calc R . . . .
H34B H 0.2101 0.3053 0.2406 0.084 Uiso 1 1 calc R . . . .
C35 C 0.2641(16) 0.2405(17) 0.0737(8) 0.237(8) Uani 1 1 d . . . . .
H35A H 0.2189 0.2632 0.0286 0.355 Uiso 1 1 calc GR . . . .
H35B H 0.3239 0.1867 0.0701 0.355 Uiso 1 1 calc GR . . . .
H35C H 0.3034 0.3042 0.0988 0.355 Uiso 1 1 calc GR . . . .
C36 C 0.2495(12) 0.0873(9) 0.1907(6) 0.159(5) Uani 1 1 d . . . . .
H36A H 0.3004 0.1331 0.2256 0.238 Uiso 1 1 calc GR . . . .
H36B H 0.2987 0.0372 0.1728 0.238 Uiso 1 1 calc GR . . . .
H36C H 0.1955 0.0453 0.2099 0.238 Uiso 1 1 calc GR . . . .
C37 C 0.0375(13) 0.1014(9) 0.0596(5) 0.145(4) Uani 1 1 d . . . . .
C38 C -0.0289(19) 0.1818(14) 0.0049(7) 0.254(10) Uani 1 1 d . . . . .
H38A H -0.0851 0.2246 0.0221 0.381 Uiso 1 1 calc GR . . . .
H38B H -0.0719 0.1411 -0.0350 0.381 Uiso 1 1 calc GR . . . .
H38C H 0.0283 0.2309 -0.0070 0.381 Uiso 1 1 calc GR . . . .
C39 C -0.0408(13) 0.0472(14) 0.1013(8) 0.194(5) Uani 1 1 d . . . . .
H39A H 0.0076 0.0334 0.1473 0.291 Uiso 1 1 calc GR . . . .
H39B H -0.0729 -0.0218 0.0802 0.291 Uiso 1 1 calc GR . . . .
H39C H -0.1062 0.0962 0.1026 0.291 Uiso 1 1 calc GR . . . .
C40 C 0.0896(15) 0.0106(11) 0.0209(7) 0.212(8) Uani 1 1 d . . . . .
H40A H 0.1530 0.0421 0.0041 0.317 Uiso 1 1 calc GR . . . .
H40B H 0.0265 -0.0169 -0.0170 0.317 Uiso 1 1 calc GR . . . .
H40C H 0.1215 -0.0496 0.0517 0.317 Uiso 1 1 calc GR . . . .
C41 C 0.0478(5) 0.3856(4) 0.4157(3) 0.0542(13) Uani 1 1 d . . . . .
H41A H 0.0816 0.4482 0.4438 0.081 Uiso 1 1 calc GR . . . .
H41B H 0.0236 0.3300 0.4434 0.081 Uiso 1 1 calc GR . . . .
H41C H -0.0213 0.4092 0.3800 0.081 Uiso 1 1 calc GR . . . .
C42 C 0.3407(6) 0.2247(5) 0.4065(3) 0.0756(17) Uani 1 1 d . . . . .
H42A H 0.3013 0.1932 0.3625 0.113 Uiso 1 1 calc GR . . . .
H42B H 0.3868 0.1681 0.4356 0.113 Uiso 1 1 calc GR . . . .
H42C H 0.3937 0.2835 0.4007 0.113 Uiso 1 1 calc GR . . . .
C43 C 0.2633(6) 0.0888(6) 0.6796(3) 0.0803(19) Uani 1 1 d . . . . .
H43A H 0.1864 0.1260 0.6664 0.120 Uiso 1 1 calc GR . . . .
H43B H 0.2850 0.0743 0.7280 0.120 Uiso 1 1 calc GR . . . .
H43C H 0.2580 0.0198 0.6551 0.120 Uiso 1 1 calc GR . . . .
C44 C 0.4712(6) 0.0909(6) 0.6717(3) 0.0794(19) Uani 1 1 d . . . . .
H44A H 0.4611 0.0420 0.6330 0.119 Uiso 1 1 calc GR . . . .
H44B H 0.4839 0.0477 0.7129 0.119 Uiso 1 1 calc GR . . . .
H44C H 0.5398 0.1383 0.6748 0.119 Uiso 1 1 calc GR . . . .
C45 C 0.2925(12) 0.284(2) 0.8609(6) 0.305(15) Uani 1 1 d . . . . .
H45A H 0.2745 0.3610 0.8492 0.458 Uiso 1 1 calc GR . . . .
H45B H 0.2869 0.2709 0.9068 0.458 Uiso 1 1 calc GR . . . .
H45C H 0.2357 0.2376 0.8294 0.458 Uiso 1 1 calc GR . . . .
C46 C 0.554(2) 0.3695(16) 0.8835(7) 0.324(16) Uani 1 1 d . . . . .
H46A H 0.6167 0.3464 0.9228 0.485 Uiso 1 1 calc GR . . . .
H46B H 0.5137 0.4338 0.8951 0.485 Uiso 1 1 calc GR . . . .
H46C H 0.5882 0.3875 0.8466 0.485 Uiso 1 1 calc GR . . . .
C47 C 0.5174(12) 0.1336(15) 0.9115(5) 0.161(5) Uani 1 1 d . . . . .
C48 C 0.5369(16) 0.1672(17) 0.9888(6) 0.238(6) Uani 1 1 d . . . . .
H48A H 0.5925 0.1163 1.0176 0.357 Uiso 1 1 calc GR . . . .
H48B H 0.4609 0.1646 1.0000 0.357 Uiso 1 1 calc GR . . . .
H48C H 0.5692 0.2413 0.9959 0.357 Uiso 1 1 calc GR . . . .
C49 C 0.4128(18) 0.0398(17) 0.8951(7) 0.238(6) Uani 1 1 d . . . . .
H49A H 0.4018 0.0124 0.8493 0.357 Uiso 1 1 calc GR . . . .
H49B H 0.3384 0.0717 0.8993 0.357 Uiso 1 1 calc GR . . . .
H49C H 0.4358 -0.0205 0.9271 0.357 Uiso 1 1 calc GR . . . .
C50 C 0.6156(17) 0.087(2) 0.8951(8) 0.261(12) Uani 1 1 d . . . . .
H50A H 0.6877 0.1263 0.9183 0.392 Uiso 1 1 calc GR . . . .
H50B H 0.6045 0.0914 0.8464 0.392 Uiso 1 1 calc GR . . . .
H50C H 0.6230 0.0102 0.9091 0.392 Uiso 1 1 calc GR . . . .
C51 C 0.5059(5) 0.2705(6) 0.5605(3) 0.0780(19) Uani 1 1 d . . . . .
H51A H 0.5004 0.1973 0.5409 0.117 Uiso 1 1 calc GR . . . .
H51B H 0.5629 0.2699 0.6051 0.117 Uiso 1 1 calc GR . . . .
H51C H 0.5325 0.3220 0.5313 0.117 Uiso 1 1 calc GR . . . .
C32A C 0.343(2) 0.765(3) 0.6816(15) 0.194(5) Uani 0.514(16) 1 d D . P A 2
H32A H 0.3661 0.8266 0.6602 0.232 Uiso 0.514(16) 1 calc R . P A 2
C33A C 0.401(3) 0.759(3) 0.7609(14) 0.194(5) Uani 0.514(16) 1 d D . P A 2
H33D H 0.3515 0.8006 0.7840 0.291 Uiso 0.514(16) 1 calc GR . P A 2
H33E H 0.4803 0.7908 0.7718 0.291 Uiso 0.514(16) 1 calc DGR . P A 2
H33F H 0.4052 0.6831 0.7756 0.291 Uiso 0.514(16) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.618(5) . ?
Si1 C35 1.864(13) . ?
Si1 C36 1.872(10) . ?
Si1 C37 1.832(12) . ?
Si2 O3 1.601(5) . ?
Si2 C45 1.775(11) . ?
Si2 C46 1.878(15) . ?
Si2 C47 1.887(14) . ?
O1 C30 1.195(13) . ?
O2 C34 1.420(7) . ?
O3 C14 1.423(6) . ?
C1 H1 0.9800 . ?
C1 C2 1.541(7) . ?
C1 C5 1.536(7) . ?
C1 C21 1.535(7) . ?
C2 H2 0.9800 . ?
C2 C3 1.572(8) . ?
C2 C22 1.530(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.533(8) . ?
C5 C6 1.509(8) . ?
C5 C34 1.540(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.516(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.545(7) . ?
C8 C9 1.591(7) . ?
C8 C21 1.551(7) . ?
C8 C41 1.545(7) . ?
C9 C10 1.498(7) . ?
C9 C18 1.560(7) . ?
C9 C42 1.541(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.529(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.513(8) . ?
C12 H12 0.9800 . ?
C12 C13 1.561(7) . ?
C12 C17 1.551(7) . ?
C13 C14 1.537(8) . ?
C13 C43 1.509(8) . ?
C13 C44 1.521(8) . ?
C14 H14 0.9800 . ?
C14 C15 1.509(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.529(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.540(8) . ?
C17 C18 1.581(7) . ?
C17 C51 1.517(7) . ?
C18 H18 0.9800 . ?
C18 C19 1.520(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.493(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.524(7) . ?
C21 H21 0.9800 . ?
C22 H22 0.9800 . ?
C22 C23 1.529(8) . ?
C22 C24 1.513(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.502(10) . ?
C25 C26 1.280(11) . ?
C25 C27 1.518(12) . ?
C26 H26A 0.9300 . ?
C26 H26B 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.502(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.511(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.465(15) . ?
C30 C31 1.516(16) . ?
C31 H31 0.9300 . ?
C31 H31A 0.9300 . ?
C31 C32 1.28(2) . ?
C31 C32A 1.20(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.59(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.511(16) . ?
C37 C39 1.534(18) . ?
C37 C40 1.553(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.570(16) . ?
C47 C49 1.61(2) . ?
C47 C50 1.378(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C32A H32A 0.9300 . ?
C32A C33A 1.56(2) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 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 C35 109.2(6) . . ?
O2 Si1 C36 110.0(4) . . ?
O2 Si1 C37 105.6(4) . . ?
C35 Si1 C36 108.8(8) . . ?
C37 Si1 C35 110.6(7) . . ?
C37 Si1 C36 112.6(5) . . ?
O3 Si2 C45 111.0(5) . . ?
O3 Si2 C46 107.6(5) . . ?
O3 Si2 C47 104.3(5) . . ?
C45 Si2 C46 115.1(13) . . ?
C45 Si2 C47 115.2(9) . . ?
C46 Si2 C47 102.7(9) . . ?
C34 O2 Si1 124.7(4) . . ?
C14 O3 Si2 133.7(4) . . ?
C2 C1 H1 105.9 . . ?
C5 C1 H1 105.9 . . ?
C5 C1 C2 104.5(4) . . ?
C21 C1 H1 105.9 . . ?
C21 C1 C2 121.9(4) . . ?
C21 C1 C5 111.6(4) . . ?
C1 C2 H2 107.0 . . ?
C1 C2 C3 103.5(4) . . ?
C3 C2 H2 107.0 . . ?
C22 C2 C1 117.9(4) . . ?
C22 C2 H2 107.0 . . ?
C22 C2 C3 113.7(5) . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 C2 106.8(5) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C3 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
C3 C4 C5 103.7(5) . . ?
H4A C4 H4B 109.0 . . ?
C5 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
C1 C5 C34 112.1(4) . . ?
C4 C5 C1 101.1(4) . . ?
C4 C5 C34 108.0(5) . . ?
C6 C5 C1 109.4(4) . . ?
C6 C5 C4 115.7(5) . . ?
C6 C5 C34 110.3(5) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.6(5) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.1(5) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 C9 111.0(4) . . ?
C7 C8 C21 111.6(4) . . ?
C21 C8 C9 108.7(4) . . ?
C41 C8 C7 105.8(4) . . ?
C41 C8 C9 110.3(4) . . ?
C41 C8 C21 109.4(4) . . ?
C10 C9 C8 111.1(4) . . ?
C10 C9 C18 110.6(4) . . ?
C10 C9 C42 106.4(5) . . ?
C18 C9 C8 107.3(4) . . ?
C42 C9 C8 109.6(4) . . ?
C42 C9 C18 111.9(4) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C9 C10 C11 114.8(5) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.8(4) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12 104.4 . . ?
C11 C12 C13 113.9(4) . . ?
C11 C12 C17 110.6(4) . . ?
C13 C12 H12 104.4 . . ?
C17 C12 H12 104.4 . . ?
C17 C12 C13 117.6(4) . . ?
C14 C13 C12 107.7(4) . . ?
C43 C13 C12 109.8(5) . . ?
C43 C13 C14 107.5(5) . . ?
C43 C13 C44 106.9(5) . . ?
C44 C13 C12 114.0(4) . . ?
C44 C13 C14 110.8(5) . . ?
O3 C14 C13 108.6(5) . . ?
O3 C14 H14 108.1 . . ?
O3 C14 C15 109.9(5) . . ?
C13 C14 H14 108.1 . . ?
C15 C14 C13 113.8(5) . . ?
C15 C14 H14 108.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C16 112.4(5) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.2(5) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C12 C17 C18 106.9(4) . . ?
C16 C17 C12 106.6(4) . . ?
C16 C17 C18 107.0(4) . . ?
C51 C17 C12 114.5(5) . . ?
C51 C17 C16 109.2(5) . . ?
C51 C17 C18 112.1(4) . . ?
C9 C18 C17 116.4(4) . . ?
C9 C18 H18 104.6 . . ?
C17 C18 H18 104.6 . . ?
C19 C18 C9 110.1(4) . . ?
C19 C18 C17 115.1(4) . . ?
C19 C18 H18 104.6 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.1(4) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19 C20 C21 114.2(4) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C1 C21 C8 110.4(4) . . ?
C1 C21 H21 106.8 . . ?
C8 C21 H21 106.8 . . ?
C20 C21 C1 115.3(4) . . ?
C20 C21 C8 110.3(4) . . ?
C20 C21 H21 106.8 . . ?
C2 C22 H22 107.9 . . ?
C23 C22 C2 110.3(5) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 C2 113.1(5) . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 109.7(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 108.5 . . ?
C22 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C22 115.2(6) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 C27 117.0(7) . . ?
C26 C25 C24 122.6(8) . . ?
C26 C25 C27 120.4(8) . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C25 C27 H27A 108.9 . . ?
C25 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C25 113.2(7) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 113.7(8) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.4(9) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
O1 C30 C29 122.8(11) . . ?
O1 C30 C31 119.7(13) . . ?
C29 C30 C31 117.4(13) . . ?
C30 C31 H31 106.4 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 C30 147(2) . . ?
C32 C31 H31 106.4 . . ?
C32A C31 C30 142(2) . . ?
C32A C31 H31A 109.0 . . ?
C31 C32 H32 106.8 . . ?
C31 C32 C33 146(3) . . ?
C33 C32 H32 106.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 C5 108.9(5) . . ?
O2 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
C5 C34 H34A 109.9 . . ?
C5 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 . . ?
C38 C37 Si1 108.1(9) . . ?
C38 C37 C39 114.8(14) . . ?
C38 C37 C40 105.5(10) . . ?
C39 C37 Si1 107.7(7) . . ?
C39 C37 C40 109.9(11) . . ?
C40 C37 Si1 110.8(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C41 H41A 109.5 . . ?
C8 C41 H41B 109.5 . . ?
C8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C9 C42 H42A 109.5 . . ?
C9 C42 H42B 109.5 . . ?
C9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C13 C44 H44A 109.5 . . ?
C13 C44 H44B 109.5 . . ?
C13 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Si2 108.2(11) . . ?
C48 C47 C49 106.4(11) . . ?
C49 C47 Si2 102.2(8) . . ?
C50 C47 Si2 116.5(10) . . ?
C50 C47 C48 116.0(12) . . ?
C50 C47 C49 106.1(18) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C17 C51 H51A 109.5 . . ?
C17 C51 H51B 109.5 . . ?
C17 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C32A H32A 114.8 . . ?
C31 C32A C33A 130(3) . . ?
C33A C32A H32A 114.8 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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 C34 C5 -161.4(4) . . . . ?
Si2 O3 C14 C13 -148.3(5) . . . . ?
Si2 O3 C14 C15 86.5(7) . . . . ?
O1 C30 C31 C32 -8(4) . . . . ?
O1 C30 C31 C32A -176(3) . . . . ?
O2 Si1 C37 C38 59.8(11) . . . . ?
O2 Si1 C37 C39 -64.8(9) . . . . ?
O2 Si1 C37 C40 174.9(8) . . . . ?
O3 Si2 C47 C48 172.8(9) . . . . ?
O3 Si2 C47 C49 -75.2(9) . . . . ?
O3 Si2 C47 C50 39.9(16) . . . . ?
O3 C14 C15 C16 177.5(5) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C1 C2 C22 C23 176.6(5) . . . . ?
C1 C2 C22 C24 -60.1(7) . . . . ?
C1 C5 C6 C7 -57.4(6) . . . . ?
C1 C5 C34 O2 -176.1(4) . . . . ?
C2 C1 C5 C4 -43.3(5) . . . . ?
C2 C1 C5 C6 -165.8(5) . . . . ?
C2 C1 C5 C34 71.6(5) . . . . ?
C2 C1 C21 C8 178.6(4) . . . . ?
C2 C1 C21 C20 52.8(6) . . . . ?
C2 C3 C4 C5 -26.7(6) . . . . ?
C2 C22 C24 C25 175.3(6) . . . . ?
C3 C2 C22 C23 -62.0(6) . . . . ?
C3 C2 C22 C24 61.3(6) . . . . ?
C3 C4 C5 C1 42.9(5) . . . . ?
C3 C4 C5 C6 160.9(5) . . . . ?
C3 C4 C5 C34 -74.9(6) . . . . ?
C4 C5 C6 C7 -170.7(5) . . . . ?
C4 C5 C34 O2 -65.6(6) . . . . ?
C5 C1 C2 C3 26.7(5) . . . . ?
C5 C1 C2 C22 153.2(5) . . . . ?
C5 C1 C21 C8 -57.2(5) . . . . ?
C5 C1 C21 C20 177.0(4) . . . . ?
C5 C6 C7 C8 52.9(7) . . . . ?
C6 C5 C34 O2 61.8(6) . . . . ?
C6 C7 C8 C9 -170.3(5) . . . . ?
C6 C7 C8 C21 -48.9(6) . . . . ?
C6 C7 C8 C41 70.0(6) . . . . ?
C7 C8 C9 C10 -53.4(5) . . . . ?
C7 C8 C9 C18 -174.4(4) . . . . ?
C7 C8 C9 C42 63.9(5) . . . . ?
C7 C8 C21 C1 50.2(5) . . . . ?
C7 C8 C21 C20 178.8(4) . . . . ?
C8 C9 C10 C11 -165.9(5) . . . . ?
C8 C9 C18 C17 167.1(4) . . . . ?
C8 C9 C18 C19 -59.5(5) . . . . ?
C9 C8 C21 C1 172.9(4) . . . . ?
C9 C8 C21 C20 -58.5(5) . . . . ?
C9 C10 C11 C12 56.8(7) . . . . ?
C9 C18 C19 C20 54.0(6) . . . . ?
C10 C9 C18 C17 45.8(6) . . . . ?
C10 C9 C18 C19 179.2(4) . . . . ?
C10 C11 C12 C13 162.6(5) . . . . ?
C10 C11 C12 C17 -62.4(6) . . . . ?
C11 C12 C13 C14 -176.5(5) . . . . ?
C11 C12 C13 C43 -59.8(6) . . . . ?
C11 C12 C13 C44 60.1(7) . . . . ?
C11 C12 C17 C16 172.5(5) . . . . ?
C11 C12 C17 C18 58.3(5) . . . . ?
C11 C12 C17 C51 -66.5(6) . . . . ?
C12 C13 C14 O3 -172.6(4) . . . . ?
C12 C13 C14 C15 -49.9(6) . . . . ?
C12 C17 C18 C9 -51.3(5) . . . . ?
C12 C17 C18 C19 177.6(4) . . . . ?
C13 C12 C17 C16 -54.4(6) . . . . ?
C13 C12 C17 C18 -168.6(4) . . . . ?
C13 C12 C17 C51 66.6(6) . . . . ?
C13 C14 C15 C16 55.5(7) . . . . ?
C14 C15 C16 C17 -57.9(7) . . . . ?
C15 C16 C17 C12 54.6(6) . . . . ?
C15 C16 C17 C18 168.7(5) . . . . ?
C15 C16 C17 C51 -69.7(6) . . . . ?
C16 C17 C18 C9 -165.2(4) . . . . ?
C16 C17 C18 C19 63.7(5) . . . . ?
C17 C12 C13 C14 51.8(6) . . . . ?
C17 C12 C13 C43 168.6(5) . . . . ?
C17 C12 C13 C44 -71.5(6) . . . . ?
C17 C18 C19 C20 -171.9(4) . . . . ?
C18 C9 C10 C11 -46.8(7) . . . . ?
C18 C19 C20 C21 -50.3(6) . . . . ?
C19 C20 C21 C1 178.1(4) . . . . ?
C19 C20 C21 C8 52.2(6) . . . . ?
C21 C1 C2 C3 154.1(5) . . . . ?
C21 C1 C2 C22 -79.4(6) . . . . ?
C21 C1 C5 C4 -176.8(4) . . . . ?
C21 C1 C5 C6 60.7(6) . . . . ?
C21 C1 C5 C34 -61.9(5) . . . . ?
C21 C8 C9 C10 -176.4(4) . . . . ?
C21 C8 C9 C18 62.6(4) . . . . ?
C21 C8 C9 C42 -59.1(5) . . . . ?
C22 C2 C3 C4 -129.1(5) . . . . ?
C22 C24 C25 C26 123.7(9) . . . . ?
C22 C24 C25 C27 -54.3(9) . . . . ?
C23 C22 C24 C25 -61.2(8) . . . . ?
C24 C25 C27 C28 -60.4(9) . . . . ?
C25 C27 C28 C29 175.8(7) . . . . ?
C26 C25 C27 C28 121.6(10) . . . . ?
C27 C28 C29 C30 -175.3(7) . . . . ?
C28 C29 C30 O1 11.4(13) . . . . ?
C28 C29 C30 C31 -167.7(7) . . . . ?
C29 C30 C31 C32 172(3) . . . . ?
C29 C30 C31 C32A 3(3) . . . . ?
C30 C31 C32 C33 -165(3) . . . . ?
C30 C31 C32A C33A 174(2) . . . . ?
C34 C5 C6 C7 66.3(6) . . . . ?
C35 Si1 O2 C34 -68.6(8) . . . . ?
C35 Si1 C37 C38 -58.2(14) . . . . ?
C35 Si1 C37 C39 177.2(10) . . . . ?
C35 Si1 C37 C40 56.9(11) . . . . ?
C36 Si1 O2 C34 50.7(7) . . . . ?
C36 Si1 C37 C38 179.8(11) . . . . ?
C36 Si1 C37 C39 55.2(10) . . . . ?
C36 Si1 C37 C40 -65.0(10) . . . . ?
C37 Si1 O2 C34 172.4(6) . . . . ?
C41 C8 C9 C10 63.6(5) . . . . ?
C41 C8 C9 C18 -57.4(5) . . . . ?
C41 C8 C9 C42 -179.1(5) . . . . ?
C41 C8 C21 C1 -66.6(5) . . . . ?
C41 C8 C21 C20 62.1(5) . . . . ?
C42 C9 C10 C11 74.9(6) . . . . ?
C42 C9 C18 C17 -72.6(5) . . . . ?
C42 C9 C18 C19 60.8(6) . . . . ?
C43 C13 C14 O3 69.1(6) . . . . ?
C43 C13 C14 C15 -168.1(5) . . . . ?
C44 C13 C14 O3 -47.4(6) . . . . ?
C44 C13 C14 C15 75.4(6) . . . . ?
C45 Si2 O3 C14 42.9(12) . . . . ?
C45 Si2 C47 C48 -65.3(14) . . . . ?
C45 Si2 C47 C49 46.7(12) . . . . ?
C45 Si2 C47 C50 161.8(16) . . . . ?
C46 Si2 O3 C14 -83.8(11) . . . . ?
C46 Si2 C47 C48 60.6(12) . . . . ?
C46 Si2 C47 C49 172.7(10) . . . . ?
C46 Si2 C47 C50 -72.2(17) . . . . ?
C47 Si2 O3 C14 167.6(7) . . . . ?
C51 C17 C18 C9 75.0(6) . . . . ?
C51 C17 C18 C19 -56.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
