# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_jch_423_dracinsky
_database_code_depnum_ccdc_archive 'CCDC 2174257'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-14 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         '4(C14 H28 O10 Si), 3(H2 O)'
_chemical_formula_sum            'C56 H118 O43 Si4'
_chemical_formula_weight         1591.86
_chemical_compound_source        'synthesized by the authors'

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.4928(4)
_cell_length_b                   22.3408(9)
_cell_length_c                   9.6750(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.005(2)
_cell_angle_gamma                90
_cell_volume                     1835.70(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.2940
_cell_measurement_theta_max      30.0309

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63309
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         30.044
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10703
_reflns_number_gt                10609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.994

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+0.8945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5093 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10703
_refine_ls_number_parameters     476
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Si1A Si 0.99518(8) 0.59192(3) -0.00573(6) 0.00839(11) Uani 1 1 d . . . . .
O1A O 1.0771(2) 0.63694(8) -0.25461(16) 0.0100(3) Uani 1 1 d . . . . .
C1A C 0.9446(3) 0.60517(10) -0.1957(2) 0.0084(4) Uani 1 1 d . . . . .
H1A H 0.937307 0.565279 -0.242127 0.010 Uiso 1 1 calc R U . . .
O2A O 0.7867(2) 0.69474(8) -0.15058(18) 0.0122(3) Uani 1 1 d . . . . .
H2A H 0.748009 0.689227 -0.076467 0.018 Uiso 1 1 d R U . . .
C2A C 0.7912(3) 0.63876(10) -0.2227(2) 0.0090(4) Uani 1 1 d . . . . .
H2AA H 0.701275 0.613465 -0.190520 0.011 Uiso 1 1 calc R U . . .
O3A O 0.6340(2) 0.68381(8) -0.40996(19) 0.0134(3) Uani 1 1 d . . . . .
H3A H 0.647677 0.721420 -0.398708 0.020 Uiso 1 1 d R U . . .
C3A C 0.7726(3) 0.65027(10) -0.3783(2) 0.0095(4) Uani 1 1 d . . . . .
H3AA H 0.760285 0.610268 -0.423330 0.011 Uiso 1 1 calc R U . . .
O4A O 0.9060(2) 0.68349(8) -0.58759(17) 0.0125(3) Uani 1 1 d . . . . .
H4A H 0.896372 0.646056 -0.624119 0.019 Uiso 1 1 d R U . . .
C4A C 0.9188(3) 0.67890(10) -0.4406(2) 0.0087(4) Uani 1 1 d . . . . .
H4AA H 0.928987 0.720244 -0.402030 0.010 Uiso 1 1 calc R U . . .
C5A C 1.0667(3) 0.64345(10) -0.4005(2) 0.0093(4) Uani 1 1 d . . . . .
H5A H 1.061816 0.602886 -0.443978 0.011 Uiso 1 1 calc R U . . .
O6A O 1.3446(2) 0.63409(9) -0.4352(2) 0.0183(4) Uani 1 1 d . . . . .
H6A H 1.424016 0.653602 -0.414033 0.027 Uiso 1 1 d R U . . .
C6A C 1.2154(3) 0.67484(11) -0.4477(3) 0.0139(4) Uani 1 1 d . . . . .
H6AA H 1.204100 0.687840 -0.545043 0.017 Uiso 1 1 calc R U . . .
H6AB H 1.234597 0.710704 -0.390028 0.017 Uiso 1 1 calc R U . . .
C7A C 1.0824(3) 0.66029(12) 0.0720(3) 0.0157(5) Uani 1 1 d . . . . .
H7AA H 1.116104 0.651637 0.166776 0.024 Uiso 1 1 calc R U . . .
H7AB H 1.003634 0.692344 0.073078 0.024 Uiso 1 1 calc R U . . .
H7AC H 1.173468 0.672967 0.017119 0.024 Uiso 1 1 calc R U . . .
C8A C 1.1273(3) 0.52570(12) 0.0046(3) 0.0168(5) Uani 1 1 d . . . . .
H8AA H 1.156567 0.518575 0.101153 0.025 Uiso 1 1 calc R U . . .
H8AB H 1.222443 0.533165 -0.050107 0.025 Uiso 1 1 calc R U . . .
H8AC H 1.072554 0.490474 -0.031935 0.025 Uiso 1 1 calc R U . . .
O1B O 0.7218(2) 0.62872(7) 0.10736(17) 0.0096(3) Uani 1 1 d . . . . .
C1B C 0.8004(3) 0.57268(10) 0.0811(2) 0.0088(4) Uani 1 1 d . . . . .
H1B H 0.735251 0.548970 0.014709 0.011 Uiso 1 1 calc R U . . .
O2B O 0.9152(2) 0.56768(8) 0.31137(17) 0.0110(3) Uani 1 1 d . . . . .
H2B H 0.996782 0.545862 0.326054 0.017 Uiso 1 1 d R U . . .
C2B C 0.8159(3) 0.53703(10) 0.2151(2) 0.0087(4) Uani 1 1 d . . . . .
H2BA H 0.863009 0.497052 0.193856 0.010 Uiso 1 1 calc R U . . .
O3B O 0.6598(2) 0.49933(8) 0.41100(19) 0.0142(3) Uani 1 1 d . . . . .
H3B H 0.742938 0.481457 0.422363 0.021 Uiso 1 1 d R U . . .
C3B C 0.6531(3) 0.52789(10) 0.2788(2) 0.0092(4) Uani 1 1 d . . . . .
H3BA H 0.590577 0.501785 0.215240 0.011 Uiso 1 1 calc R U . . .
O4B O 0.4069(2) 0.57445(8) 0.33490(19) 0.0132(3) Uani 1 1 d . . . . .
H4B H 0.392748 0.596913 0.404396 0.020 Uiso 1 1 d R U . . .
C4B C 0.5660(3) 0.58681(10) 0.2951(2) 0.0091(4) Uani 1 1 d . . . . .
H4BA H 0.618187 0.611406 0.368256 0.011 Uiso 1 1 calc R U . . .
C5B C 0.5645(3) 0.62158(10) 0.1592(2) 0.0086(4) Uani 1 1 d . . . . .
H5B H 0.498982 0.599780 0.089598 0.010 Uiso 1 1 calc R U . . .
C6B C 0.5001(3) 0.68421(10) 0.1796(2) 0.0121(4) Uani 1 1 d . . . . .
H6BA H 0.396269 0.682144 0.225771 0.015 Uiso 1 1 calc R U . . .
H6BB H 0.572300 0.707459 0.239343 0.015 Uiso 1 1 calc R U . . .
O6B O 0.4842(2) 0.71329(8) 0.0489(2) 0.0169(4) Uani 1 1 d . . . . .
H6B H 0.543324 0.743131 0.045496 0.025 Uiso 1 1 d R U . . .
Si1C Si 0.49731(8) 0.40749(3) 0.78741(6) 0.00852(11) Uani 1 1 d . . . . .
O1C O 0.2238(2) 0.37327(7) 0.67879(17) 0.0099(3) Uani 1 1 d . . . . .
C1C C 0.3051(3) 0.42907(10) 0.6995(2) 0.0088(4) Uani 1 1 d . . . . .
H1C H 0.242173 0.454480 0.764217 0.011 Uiso 1 1 calc R U . . .
O2C O 0.4149(2) 0.42773(8) 0.46790(17) 0.0113(3) Uani 1 1 d . . . . .
H2C H 0.502252 0.446707 0.445002 0.017 Uiso 1 1 d R U . . .
C2C C 0.3216(3) 0.46186(10) 0.5621(2) 0.0085(4) Uani 1 1 d . . . . .
H2CA H 0.373027 0.501517 0.578259 0.010 Uiso 1 1 calc R U . . .
C3C C 0.1576(3) 0.47176(10) 0.5006(2) 0.0092(4) Uani 1 1 d . . . . .
H3CA H 0.097738 0.499139 0.563213 0.011 Uiso 1 1 calc R U . . .
O3C O 0.1631(2) 0.49829(8) 0.36590(18) 0.0136(3) Uani 1 1 d . . . . .
H3C H 0.258661 0.516240 0.357636 0.020 Uiso 1 1 d R U . . .
C4C C 0.0677(3) 0.41332(10) 0.4891(2) 0.0090(4) Uani 1 1 d . . . . .
H4CA H 0.118350 0.387596 0.417111 0.011 Uiso 1 1 calc R U . . .
O4C O -0.0917(2) 0.42567(8) 0.44917(19) 0.0136(3) Uani 1 1 d . . . . .
H4C H -0.112749 0.406054 0.375514 0.020 Uiso 1 1 d R U . . .
C5C C 0.0675(3) 0.38005(10) 0.6272(2) 0.0090(4) Uani 1 1 d . . . . .
H5C H 0.000582 0.401701 0.695956 0.011 Uiso 1 1 calc R U . . .
C6C C 0.0089(3) 0.31688(11) 0.6080(2) 0.0130(4) Uani 1 1 d . . . . .
H6CA H -0.099928 0.317560 0.571283 0.016 Uiso 1 1 calc R U . . .
H6CB H 0.076493 0.295654 0.540554 0.016 Uiso 1 1 calc R U . . .
O6C O 0.0118(3) 0.28615(8) 0.7375(2) 0.0209(4) Uani 1 1 d . . . . .
H6C H 0.032149 0.249142 0.721868 0.031 Uiso 1 1 d R U . . .
C7C C 0.6333(3) 0.47305(12) 0.7816(3) 0.0175(5) Uani 1 1 d . . . . .
H7CA H 0.725536 0.464985 0.839510 0.026 Uiso 1 1 calc R U . . .
H7CB H 0.578545 0.508651 0.816158 0.026 Uiso 1 1 calc R U . . .
H7CC H 0.667115 0.479942 0.686086 0.026 Uiso 1 1 calc R U . . .
C8C C 0.5830(3) 0.33980(12) 0.7046(3) 0.0156(4) Uani 1 1 d . . . . .
H8CA H 0.658764 0.321184 0.767802 0.023 Uiso 1 1 calc R U . . .
H8CB H 0.636663 0.351280 0.618957 0.023 Uiso 1 1 calc R U . . .
H8CC H 0.498766 0.311251 0.683477 0.023 Uiso 1 1 calc R U . . .
O1D O 0.5750(2) 0.36157(8) 1.03536(17) 0.0111(3) Uani 1 1 d . . . . .
C1D C 0.4425(3) 0.39292(10) 0.9762(2) 0.0096(4) Uani 1 1 d . . . . .
H1D H 0.433950 0.432568 1.023524 0.012 Uiso 1 1 calc R U . . .
O2D O 0.2892(2) 0.30194(8) 0.93359(18) 0.0121(3) Uani 1 1 d . . . . .
H2D H 0.234855 0.303392 0.858416 0.018 Uiso 1 1 d R U . . .
C2D C 0.2894(3) 0.35865(10) 1.0028(2) 0.0099(4) Uani 1 1 d . . . . .
H2DD H 0.198391 0.383047 0.969071 0.012 Uiso 1 1 calc R U . . .
O3D O 0.1315(2) 0.31383(8) 1.18873(19) 0.0139(3) Uani 1 1 d . . . . .
H3D H 0.143500 0.276589 1.161250 0.021 Uiso 1 1 d R U . . .
C3D C 0.2707(3) 0.34741(10) 1.1584(2) 0.0103(4) Uani 1 1 d . . . . .
H3DA H 0.259895 0.387287 1.204437 0.012 Uiso 1 1 calc R U . . .
O4D O 0.4035(2) 0.30775(8) 1.36377(17) 0.0138(3) Uani 1 1 d . . . . .
H4D H 0.402364 0.341752 1.411746 0.021 Uiso 1 1 d R U . . .
C4D C 0.4174(3) 0.31718(10) 1.2179(2) 0.0097(4) Uani 1 1 d . . . . .
H4DA H 0.428355 0.277137 1.172748 0.012 Uiso 1 1 calc R U . . .
C5D C 0.5638(3) 0.35408(10) 1.1819(2) 0.0094(4) Uani 1 1 d . . . . .
H5D H 0.555726 0.394297 1.226750 0.011 Uiso 1 1 calc R U . . .
O6D O 0.8422(2) 0.36493(9) 1.2200(2) 0.0197(4) Uani 1 1 d . . . . .
H6D H 0.926886 0.341947 1.199031 0.030 Uiso 1 1 d R U . . .
C6D C 0.7137(3) 0.32371(11) 1.2291(3) 0.0148(4) Uani 1 1 d . . . . .
H6DA H 0.701734 0.309842 1.325688 0.018 Uiso 1 1 calc R U . . .
H6DB H 0.735095 0.288382 1.170200 0.018 Uiso 1 1 calc R U . . .
O1W O -0.0920(4) 0.3776(2) 0.9262(4) 0.0441(10) Uani 0.75 1 d . . P . .
H11W H -0.069145 0.338871 0.883199 0.053 Uiso 0.75 1 d R U P . .
H12W H -0.188745 0.366274 0.977704 0.053 Uiso 0.75 1 d R U P . .
O2W O 1.4162(3) 0.61623(16) -0.1423(3) 0.0259(6) Uani 0.75 1 d . . P . .
H21W H 1.422453 0.657269 -0.109643 0.031 Uiso 0.75 1 d R U P . .
H22W H 1.320357 0.616566 -0.185542 0.031 Uiso 0.75 1 d R U P . .


_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
Si1A C7A 1.856(3) . ?
Si1A C8A 1.859(3) . ?
Si1A C1B 1.904(2) . ?
Si1A C1A 1.910(2) . ?
O1A C5A 1.422(3) . ?
O1A C1A 1.447(3) . ?
C1A C2A 1.526(3) . ?
C1A H1A 1.0000 . ?
O2A C2A 1.433(3) . ?
O2A H2A 0.7984 . ?
C2A C3A 1.535(3) . ?
C2A H2AA 1.0000 . ?
O3A C3A 1.429(3) . ?
O3A H3A 0.8552 . ?
C3A C4A 1.521(3) . ?
C3A H3AA 1.0000 . ?
O4A C4A 1.430(3) . ?
O4A H4A 0.9115 . ?
C4A C5A 1.535(3) . ?
C4A H4AA 1.0000 . ?
C5A C6A 1.515(3) . ?
C5A H5A 1.0000 . ?
O6A C6A 1.431(3) . ?
O6A H6A 0.8289 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
O1B C5B 1.436(3) . ?
O1B C1B 1.441(3) . ?
C1B C2B 1.527(3) . ?
C1B H1B 1.0000 . ?
O2B C2B 1.431(3) . ?
O2B H2B 0.8592 . ?
C2B C3B 1.528(3) . ?
C2B H2BA 1.0000 . ?
O3B C3B 1.431(3) . ?
O3B H3B 0.8186 . ?
C3B C4B 1.518(3) . ?
C3B H3BA 1.0000 . ?
O4B C4B 1.432(3) . ?
O4B H4B 0.8475 . ?
C4B C5B 1.527(3) . ?
C4B H4BA 1.0000 . ?
C5B C6B 1.515(3) . ?
C5B H5B 1.0000 . ?
C6B O6B 1.428(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O6B H6B 0.8350 . ?
Si1C C8C 1.860(3) . ?
Si1C C7C 1.866(3) . ?
Si1C C1C 1.903(2) . ?
Si1C C1D 1.913(2) . ?
O1C C5C 1.426(3) . ?
O1C C1C 1.439(3) . ?
C1C C2C 1.524(3) . ?
C1C H1C 1.0000 . ?
O2C C2C 1.429(3) . ?
O2C H2C 0.8826 . ?
C2C C3C 1.531(3) . ?
C2C H2CA 1.0000 . ?
C3C O3C 1.432(3) . ?
C3C C4C 1.517(3) . ?
C3C H3CA 1.0000 . ?
O3C H3C 0.9088 . ?
C4C O4C 1.434(3) . ?
C4C C5C 1.529(3) . ?
C4C H4CA 1.0000 . ?
O4C H4C 0.8555 . ?
C5C C6C 1.508(3) . ?
C5C H5C 1.0000 . ?
C6C O6C 1.429(3) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
O6C H6C 0.8581 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
O1D C5D 1.431(3) . ?
O1D C1D 1.444(3) . ?
C1D C2D 1.531(3) . ?
C1D H1D 1.0000 . ?
O2D C2D 1.433(3) . ?
O2D H2D 0.8621 . ?
C2D C3D 1.535(3) . ?
C2D H2DD 1.0000 . ?
O3D C3D 1.431(3) . ?
O3D H3D 0.8794 . ?
C3D C4D 1.530(3) . ?
C3D H3DA 1.0000 . ?
O4D C4D 1.432(3) . ?
O4D H4D 0.8903 . ?
C4D C5D 1.532(3) . ?
C4D H4DA 1.0000 . ?
C5D C6D 1.514(3) . ?
C5D H5D 1.0000 . ?
O6D C6D 1.431(3) . ?
O6D H6D 0.9065 . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
O1W H11W 0.9789 . ?
O1W H12W 0.9934 . ?
O2W H21W 0.9711 . ?
O2W H22W 0.9153 . ?

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
C7A Si1A C8A 113.08(13) . . ?
C7A Si1A C1B 110.70(11) . . ?
C8A Si1A C1B 108.71(11) . . ?
C7A Si1A C1A 110.60(11) . . ?
C8A Si1A C1A 108.08(11) . . ?
C1B Si1A C1A 105.33(10) . . ?
C5A O1A C1A 113.17(17) . . ?
O1A C1A C2A 110.79(17) . . ?
O1A C1A Si1A 106.29(14) . . ?
C2A C1A Si1A 115.64(15) . . ?
O1A C1A H1A 108.0 . . ?
C2A C1A H1A 108.0 . . ?
Si1A C1A H1A 108.0 . . ?
C2A O2A H2A 108.3 . . ?
O2A C2A C1A 111.66(18) . . ?
O2A C2A C3A 109.17(17) . . ?
C1A C2A C3A 109.76(18) . . ?
O2A C2A H2AA 108.7 . . ?
C1A C2A H2AA 108.7 . . ?
C3A C2A H2AA 108.7 . . ?
C3A O3A H3A 112.1 . . ?
O3A C3A C4A 111.53(18) . . ?
O3A C3A C2A 112.52(19) . . ?
C4A C3A C2A 112.04(19) . . ?
O3A C3A H3AA 106.8 . . ?
C4A C3A H3AA 106.8 . . ?
C2A C3A H3AA 106.8 . . ?
C4A O4A H4A 109.1 . . ?
O4A C4A C3A 111.26(18) . . ?
O4A C4A C5A 110.51(18) . . ?
C3A C4A C5A 110.55(18) . . ?
O4A C4A H4AA 108.1 . . ?
C3A C4A H4AA 108.1 . . ?
C5A C4A H4AA 108.1 . . ?
O1A C5A C6A 107.18(19) . . ?
O1A C5A C4A 110.74(18) . . ?
C6A C5A C4A 111.56(19) . . ?
O1A C5A H5A 109.1 . . ?
C6A C5A H5A 109.1 . . ?
C4A C5A H5A 109.1 . . ?
C6A O6A H6A 108.1 . . ?
O6A C6A C5A 108.6(2) . . ?
O6A C6A H6AA 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
O6A C6A H6AB 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.3 . . ?
Si1A C7A H7AA 109.5 . . ?
Si1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
Si1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si1A C8A H8AA 109.5 . . ?
Si1A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
Si1A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5B O1B C1B 113.32(17) . . ?
O1B C1B C2B 110.08(17) . . ?
O1B C1B Si1A 106.49(15) . . ?
C2B C1B Si1A 114.69(16) . . ?
O1B C1B H1B 108.5 . . ?
C2B C1B H1B 108.5 . . ?
Si1A C1B H1B 108.5 . . ?
C2B O2B H2B 108.1 . . ?
O2B C2B C1B 110.71(18) . . ?
O2B C2B C3B 109.56(18) . . ?
C1B C2B C3B 109.53(18) . . ?
O2B C2B H2BA 109.0 . . ?
C1B C2B H2BA 109.0 . . ?
C3B C2B H2BA 109.0 . . ?
C3B O3B H3B 111.8 . . ?
O3B C3B C4B 108.26(18) . . ?
O3B C3B C2B 112.61(19) . . ?
C4B C3B C2B 111.54(18) . . ?
O3B C3B H3BA 108.1 . . ?
C4B C3B H3BA 108.1 . . ?
C2B C3B H3BA 108.1 . . ?
C4B O4B H4B 103.5 . . ?
O4B C4B C3B 108.70(18) . . ?
O4B C4B C5B 108.79(17) . . ?
C3B C4B C5B 110.84(18) . . ?
O4B C4B H4BA 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
C5B C4B H4BA 109.5 . . ?
O1B C5B C6B 106.17(18) . . ?
O1B C5B C4B 110.46(17) . . ?
C6B C5B C4B 111.15(18) . . ?
O1B C5B H5B 109.7 . . ?
C6B C5B H5B 109.7 . . ?
C4B C5B H5B 109.7 . . ?
O6B C6B C5B 109.82(19) . . ?
O6B C6B H6BA 109.7 . . ?
C5B C6B H6BA 109.7 . . ?
O6B C6B H6BB 109.7 . . ?
C5B C6B H6BB 109.7 . . ?
H6BA C6B H6BB 108.2 . . ?
C6B O6B H6B 109.9 . . ?
C8C Si1C C7C 112.53(13) . . ?
C8C Si1C C1C 110.44(11) . . ?
C7C Si1C C1C 108.58(11) . . ?
C8C Si1C C1D 111.60(11) . . ?
C7C Si1C C1D 108.25(11) . . ?
C1C Si1C C1D 105.13(10) . . ?
C5C O1C C1C 113.80(17) . . ?
O1C C1C C2C 109.83(17) . . ?
O1C C1C Si1C 104.74(14) . . ?
C2C C1C Si1C 115.64(16) . . ?
O1C C1C H1C 108.8 . . ?
C2C C1C H1C 108.8 . . ?
Si1C C1C H1C 108.8 . . ?
C2C O2C H2C 111.7 . . ?
O2C C2C C1C 110.55(18) . . ?
O2C C2C C3C 109.48(18) . . ?
C1C C2C C3C 108.97(18) . . ?
O2C C2C H2CA 109.3 . . ?
C1C C2C H2CA 109.3 . . ?
C3C C2C H2CA 109.3 . . ?
O3C C3C C4C 107.82(18) . . ?
O3C C3C C2C 112.59(18) . . ?
C4C C3C C2C 111.23(18) . . ?
O3C C3C H3CA 108.4 . . ?
C4C C3C H3CA 108.4 . . ?
C2C C3C H3CA 108.4 . . ?
C3C O3C H3C 107.0 . . ?
O4C C4C C3C 109.22(18) . . ?
O4C C4C C5C 109.11(18) . . ?
C3C C4C C5C 110.80(18) . . ?
O4C C4C H4CA 109.2 . . ?
C3C C4C H4CA 109.2 . . ?
C5C C4C H4CA 109.2 . . ?
C4C O4C H4C 108.8 . . ?
O1C C5C C6C 104.54(18) . . ?
O1C C5C C4C 110.89(18) . . ?
C6C C5C C4C 110.36(18) . . ?
O1C C5C H5C 110.3 . . ?
C6C C5C H5C 110.3 . . ?
C4C C5C H5C 110.3 . . ?
O6C C6C C5C 109.63(19) . . ?
O6C C6C H6CA 109.7 . . ?
C5C C6C H6CA 109.7 . . ?
O6C C6C H6CB 109.7 . . ?
C5C C6C H6CB 109.7 . . ?
H6CA C6C H6CB 108.2 . . ?
C6C O6C H6C 108.2 . . ?
Si1C C7C H7CA 109.5 . . ?
Si1C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
Si1C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
Si1C C8C H8CA 109.5 . . ?
Si1C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
Si1C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C5D O1D C1D 113.43(17) . . ?
O1D C1D C2D 110.66(18) . . ?
O1D C1D Si1C 105.75(15) . . ?
C2D C1D Si1C 116.91(16) . . ?
O1D C1D H1D 107.7 . . ?
C2D C1D H1D 107.7 . . ?
Si1C C1D H1D 107.7 . . ?
C2D O2D H2D 111.2 . . ?
O2D C2D C1D 111.37(19) . . ?
O2D C2D C3D 108.27(18) . . ?
C1D C2D C3D 109.55(19) . . ?
O2D C2D H2DD 109.2 . . ?
C1D C2D H2DD 109.2 . . ?
C3D C2D H2DD 109.2 . . ?
C3D O3D H3D 109.8 . . ?
O3D C3D C4D 111.38(19) . . ?
O3D C3D C2D 111.86(19) . . ?
C4D C3D C2D 110.91(18) . . ?
O3D C3D H3DA 107.5 . . ?
C4D C3D H3DA 107.5 . . ?
C2D C3D H3DA 107.5 . . ?
C4D O4D H4D 112.9 . . ?
O4D C4D C3D 111.63(19) . . ?
O4D C4D C5D 111.73(18) . . ?
C3D C4D C5D 109.75(18) . . ?
O4D C4D H4DA 107.9 . . ?
C3D C4D H4DA 107.9 . . ?
C5D C4D H4DA 107.9 . . ?
O1D C5D C6D 107.15(19) . . ?
O1D C5D C4D 110.02(18) . . ?
C6D C5D C4D 111.91(19) . . ?
O1D C5D H5D 109.2 . . ?
C6D C5D H5D 109.2 . . ?
C4D C5D H5D 109.2 . . ?
C6D O6D H6D 104.7 . . ?
O6D C6D C5D 109.5(2) . . ?
O6D C6D H6DA 109.8 . . ?
C5D C6D H6DA 109.8 . . ?
O6D C6D H6DB 109.8 . . ?
C5D C6D H6DB 109.8 . . ?
H6DA C6D H6DB 108.2 . . ?
H11W O1W H12W 98.8 . . ?
H21W O2W H22W 100.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2A H2A O1B 0.80 2.24 2.951(2) 147.7 . yes
O2A H2A O6B 0.80 2.60 3.239(3) 137.8 . yes
O3A H3A O4D 0.86 2.01 2.823(3) 159.5 2_656 yes
O4A H4A O2B 0.91 1.87 2.767(2) 169.4 1_554 yes
O6A H6A O3A 0.83 1.91 2.708(3) 162.2 1_655 yes
O2B H2B O3C 0.86 1.81 2.667(3) 176.7 1_655 yes
O3B H3B O4C 0.82 1.90 2.702(2) 168.0 1_655 yes
O4B H4B O6A 0.85 1.81 2.646(3) 170.2 1_456 yes
O6B H6B O2D 0.84 1.95 2.766(3) 166.8 2_656 yes
O2C H2C O3B 0.88 1.81 2.681(2) 168.0 . yes
O3C H3C O4B 0.91 1.82 2.697(3) 160.4 . yes
O4C H4C O6D 0.86 1.80 2.660(3) 179.7 1_454 yes
O6C H6C O4A 0.86 2.03 2.802(3) 149.5 2_645 yes
O2D H2D O1C 0.86 2.34 2.988(2) 132.4 . yes
O2D H2D O6C 0.86 2.26 3.046(3) 151.6 . yes
O3D H3D O2A 0.88 1.92 2.774(3) 161.9 2_646 yes
O4D H4D O2C 0.89 2.00 2.865(2) 163.9 1_556 yes
O6D H6D O3D 0.91 1.85 2.726(3) 161.7 1_655 yes
O1W H11W O6C 0.98 1.96 2.878(4) 154.9 . yes
O1W H12W O1D 0.99 2.09 3.040(4) 160.5 1_455 yes
O1W H12W O6D 0.99 2.36 2.910(4) 114.2 1_455 yes
O2W H21W O6B 0.97 2.05 2.908(4) 146.6 1_655 yes
O2W H22W O1A 0.92 2.22 3.113(3) 165.4 . yes
O2W H22W O6A 0.92 2.46 2.926(3) 112.1 . yes

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.047

