# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_ch
_database_code_depnum_ccdc_archive 'CCDC 1979814'
loop_
_audit_author_name
_audit_author_address
'Yamato Omatsu'
;Kyoto University
Japan
;
_audit_update_record             
;
2020-01-24 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H53 N O3 Si'
_chemical_formula_sum            'C31 H53 N O3 Si'
_chemical_formula_weight         515.83

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.1243(3)
_cell_length_b                   15.2075(3)
_cell_length_c                   16.3433(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3261.92(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)

_cell_measurement_reflns_used    31568

_cell_measurement_theta_min      1.9690

_cell_measurement_theta_max      28.4120


_exptl_crystal_description       needle

_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40

_exptl_crystal_size_mid          0.10

_exptl_crystal_size_min          0.06

_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.77578

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            38852
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.990
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5908
_reflns_number_gt                5670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       CrystalClear
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    SHELXT

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0346P)²+0.6432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2412 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(4)
_chemical_absolute_configuration unk

_refine_ls_number_reflns         5908
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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
C1 C 0.59614(13) 0.76149(11) 0.56603(10) 0.0131(4) Uani 1 1 d . . . . .
N1 N 0.64418(12) 0.69525(9) 0.51245(8) 0.0150(3) Uani 1 1 d . . . . .
H1 H 0.711191 0.694148 0.510951 0.018 Uiso 1 1 calc R U . . .
C2 C 0.59456(14) 0.63657(11) 0.46582(10) 0.0137(4) Uani 1 1 d . . . . .
O1 O 0.50241(9) 0.62732(8) 0.46155(8) 0.0182(3) Uani 1 1 d . . . . .
O2 O 0.66320(9) 0.58801(8) 0.42440(8) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.63083(16) 0.51516(12) 0.37067(12) 0.0218(4) Uani 1 1 d . . . . .
C4 C 0.73195(17) 0.48356(15) 0.33682(14) 0.0330(5) Uani 1 1 d . . . . .
H4 H 0.766145 0.532177 0.308625 0.050 Uiso 1 1 calc R U . . .
H4A H 0.720093 0.435391 0.298140 0.050 Uiso 1 1 calc R U . . .
H4B H 0.774975 0.462682 0.381813 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5783(2) 0.44498(14) 0.42047(16) 0.0388(6) Uani 1 1 d . . . . .
H5 H 0.620517 0.429986 0.467929 0.058 Uiso 1 1 calc R U . . .
H5A H 0.568232 0.392495 0.386637 0.058 Uiso 1 1 calc R U . . .
H5B H 0.512071 0.466885 0.439200 0.058 Uiso 1 1 calc R U . . .
C6 C 0.56412(17) 0.54991(16) 0.30193(13) 0.0307(5) Uani 1 1 d . . . . .
H6 H 0.498754 0.569567 0.324414 0.046 Uiso 1 1 calc R U . . .
H6A H 0.552267 0.503105 0.261828 0.046 Uiso 1 1 calc R U . . .
H6B H 0.598310 0.599481 0.275202 0.046 Uiso 1 1 calc R U . . .
C7 C 0.51498(13) 0.71945(11) 0.61545(10) 0.0134(4) Uani 1 1 d . . . . .
C8 C 0.45179(14) 0.68539(11) 0.65831(11) 0.0154(4) Uani 1 1 d . . . . .
Si1 Si 0.36448(4) 0.61481(3) 0.71673(3) 0.01461(11) Uani 1 1 d . . . . .
C9 C 0.40778(18) 0.49923(13) 0.69348(13) 0.0279(5) Uani 1 1 d . . . . .
H9 H 0.367354 0.458080 0.728467 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3872(2) 0.47578(15) 0.60364(14) 0.0421(6) Uani 1 1 d . . . . .
H10 H 0.423679 0.517004 0.568044 0.063 Uiso 1 1 calc R U . . .
H10A H 0.313923 0.479589 0.592700 0.063 Uiso 1 1 calc R U . . .
H10B H 0.410895 0.415790 0.592802 0.063 Uiso 1 1 calc R U . . .
C11 C 0.52095(19) 0.48581(15) 0.71352(18) 0.0423(6) Uani 1 1 d . . . . .
H11 H 0.539932 0.424617 0.702541 0.063 Uiso 1 1 calc R U . . .
H11A H 0.532911 0.499211 0.771379 0.063 Uiso 1 1 calc R U . . .
H11B H 0.562265 0.525044 0.679430 0.063 Uiso 1 1 calc R U . . .
C12 C 0.38260(16) 0.63954(13) 0.82913(11) 0.0225(4) Uani 1 1 d . . . . .
H12 H 0.448011 0.610608 0.845248 0.027 Uiso 1 1 calc R U . . .
C13 C 0.29977(17) 0.59805(14) 0.88289(12) 0.0287(5) Uani 1 1 d . . . . .
H13 H 0.321306 0.599709 0.940288 0.043 Uiso 1 1 calc R U . . .
H13A H 0.288956 0.536870 0.866164 0.043 Uiso 1 1 calc R U . . .
H13B H 0.236112 0.631044 0.876589 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3956(2) 0.73717(15) 0.84871(14) 0.0373(6) Uani 1 1 d . . . . .
H14 H 0.332330 0.768521 0.835843 0.056 Uiso 1 1 calc R U . . .
H14A H 0.451418 0.761359 0.815886 0.056 Uiso 1 1 calc R U . . .
H14B H 0.411277 0.744231 0.906964 0.056 Uiso 1 1 calc R U . . .
C15 C 0.23230(15) 0.63373(14) 0.67669(12) 0.0252(5) Uani 1 1 d . . . . .
H15 H 0.237577 0.629578 0.615768 0.030 Uiso 1 1 calc R U . . .
C16 C 0.15398(17) 0.56377(18) 0.70229(14) 0.0409(6) Uani 1 1 d . . . . .
H16 H 0.141283 0.568232 0.761236 0.061 Uiso 1 1 calc R U . . .
H16A H 0.180565 0.505146 0.689492 0.061 Uiso 1 1 calc R U . . .
H16B H 0.090153 0.573344 0.672468 0.061 Uiso 1 1 calc R U . . .
C17 C 0.19321(17) 0.72597(17) 0.69466(14) 0.0377(6) Uani 1 1 d . . . . .
H17 H 0.128012 0.735000 0.666667 0.057 Uiso 1 1 calc R U . . .
H17A H 0.242797 0.769330 0.675111 0.057 Uiso 1 1 calc R U . . .
H17B H 0.183660 0.732961 0.753774 0.057 Uiso 1 1 calc R U . . .
C18 C 0.68070(13) 0.79370(11) 0.62643(10) 0.0138(4) Uani 1 1 d . . . . .
H18 H 0.646755 0.833766 0.666565 0.017 Uiso 1 1 calc R U . . .
C19 C 0.76505(14) 0.84696(12) 0.58526(11) 0.0167(4) Uani 1 1 d . . . . .
H19 H 0.735143 0.898238 0.556696 0.020 Uiso 1 1 calc R U . . .
H19A H 0.813251 0.868980 0.627110 0.020 Uiso 1 1 calc R U . . .
O3 O 0.81778(10) 0.79290(9) 0.52809(9) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.876123 0.813705 0.519646 0.037 Uiso 1 1 calc R U . . .
C20 C 0.72587(15) 0.71662(12) 0.67613(11) 0.0178(4) Uani 1 1 d . . . . .
H20 H 0.669870 0.677203 0.693503 0.021 Uiso 1 1 calc R U . . .
H20A H 0.772133 0.682343 0.640465 0.021 Uiso 1 1 calc R U . . .
C21 C 0.78411(15) 0.74664(12) 0.75106(11) 0.0171(4) Uani 1 1 d . . . . .
C22 C 0.73231(16) 0.76531(14) 0.82334(12) 0.0248(4) Uani 1 1 d . . . . .
H22 H 0.660246 0.759804 0.825162 0.030 Uiso 1 1 calc R U . . .
C23 C 0.78481(18) 0.79185(14) 0.89267(13) 0.0311(5) Uani 1 1 d . . . . .
H23 H 0.748545 0.804180 0.941645 0.037 Uiso 1 1 calc R U . . .
C24 C 0.88937(17) 0.80046(13) 0.89094(12) 0.0275(5) Uani 1 1 d . . . . .
H24 H 0.925240 0.818783 0.938463 0.033 Uiso 1 1 calc R U . . .
C25 C 0.94131(16) 0.78228(14) 0.81978(13) 0.0268(5) Uani 1 1 d . . . . .
H25 H 1.013344 0.788214 0.818152 0.032 Uiso 1 1 calc R U . . .
C26 C 0.88897(15) 0.75532(13) 0.75035(12) 0.0221(4) Uani 1 1 d . . . . .
H26 H 0.925715 0.742648 0.701677 0.026 Uiso 1 1 calc R U . . .
C27 C 0.55122(14) 0.83630(11) 0.51354(11) 0.0146(4) Uani 1 1 d . . . . .
H27 H 0.606148 0.860878 0.478893 0.018 Uiso 1 1 calc R U . . .
H27A H 0.499008 0.811124 0.476627 0.018 Uiso 1 1 calc R U . . .
C28 C 0.50294(15) 0.91117(12) 0.56212(11) 0.0177(4) Uani 1 1 d . . . . .
H28 H 0.553255 0.933454 0.602206 0.021 Uiso 1 1 calc R U . . .
H28A H 0.444101 0.887810 0.593166 0.021 Uiso 1 1 calc R U . . .
C29 C 0.46677(15) 0.98777(12) 0.50888(12) 0.0183(4) Uani 1 1 d . . . . .
H29 H 0.445229 1.036477 0.545165 0.022 Uiso 1 1 calc R U . . .
H29A H 0.525130 1.009076 0.476016 0.022 Uiso 1 1 calc R U . . .
C30 C 0.37955(15) 0.96620(13) 0.45129(12) 0.0219(4) Uani 1 1 d . . . . .
H30 H 0.326268 0.933930 0.481904 0.026 Uiso 1 1 calc R U . . .
H30A H 0.404877 0.927088 0.407347 0.026 Uiso 1 1 calc R U . . .
C31 C 0.33259(18) 1.04768(15) 0.41289(13) 0.0339(5) Uani 1 1 d . . . . .
H31 H 0.305358 1.085800 0.456009 0.051 Uiso 1 1 calc R U . . .
H31A H 0.277354 1.030213 0.375964 0.051 Uiso 1 1 calc R U . . .
H31B H 0.384786 1.079575 0.381939 0.051 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
C1 N1 1.476(2) . ?
C1 C7 1.482(2) . ?
C1 C27 1.542(2) . ?
C1 C18 1.564(2) . ?
N1 C2 1.342(2) . ?
N1 H1 0.8800 . ?
C2 O1 1.220(2) . ?
C2 O2 1.347(2) . ?
O2 C3 1.476(2) . ?
C3 C5 1.509(3) . ?
C3 C4 1.516(3) . ?
C3 C6 1.519(3) . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.203(3) . ?
C8 Si1 1.8376(18) . ?
Si1 C15 1.876(2) . ?
Si1 C9 1.886(2) . ?
Si1 C12 1.890(2) . ?
C9 C11 1.535(3) . ?
C9 C10 1.535(3) . ?
C9 H9 1.0000 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C14 1.528(3) . ?
C12 C13 1.534(3) . ?
C12 H12 1.0000 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C17 1.522(3) . ?
C15 C16 1.537(3) . ?
C15 H15 1.0000 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.528(2) . ?
C18 C20 1.544(2) . ?
C18 H18 1.0000 . ?
C19 O3 1.424(2) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
O3 H3 0.8400 . ?
C20 C21 1.514(3) . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C26 1.383(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.526(2) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 C29 1.529(3) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.518(3) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.520(3) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 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
N1 C1 C7 109.63(14) . . ?
N1 C1 C27 109.68(14) . . ?
C7 C1 C27 110.29(14) . . ?
N1 C1 C18 106.56(14) . . ?
C7 C1 C18 107.53(14) . . ?
C27 C1 C18 113.05(14) . . ?
C2 N1 C1 125.69(15) . . ?
C2 N1 H1 117.2 . . ?
C1 N1 H1 117.2 . . ?
O1 C2 N1 126.18(16) . . ?
O1 C2 O2 124.83(16) . . ?
N1 C2 O2 108.99(15) . . ?
C2 O2 C3 121.19(14) . . ?
O2 C3 C5 109.96(16) . . ?
O2 C3 C4 101.72(15) . . ?
C5 C3 C4 111.87(18) . . ?
O2 C3 C6 110.16(15) . . ?
C5 C3 C6 112.44(19) . . ?
C4 C3 C6 110.18(17) . . ?
C3 C4 H4 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C5 H5 109.5 . . ?
C3 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C6 H6 109.5 . . ?
C3 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C7 C1 177.28(18) . . ?
C7 C8 Si1 169.77(16) . . ?
C8 Si1 C15 107.80(9) . . ?
C8 Si1 C9 104.58(9) . . ?
C15 Si1 C9 110.56(10) . . ?
C8 Si1 C12 108.08(8) . . ?
C15 Si1 C12 115.14(9) . . ?
C9 Si1 C12 110.08(9) . . ?
C11 C9 C10 110.1(2) . . ?
C11 C9 Si1 111.88(15) . . ?
C10 C9 Si1 110.87(16) . . ?
C11 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
Si1 C9 H9 108.0 . . ?
C9 C10 H10 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C11 H11 109.5 . . ?
C9 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C14 C12 C13 111.02(17) . . ?
C14 C12 Si1 114.26(14) . . ?
C13 C12 Si1 112.70(14) . . ?
C14 C12 H12 106.1 . . ?
C13 C12 H12 106.1 . . ?
Si1 C12 H12 106.1 . . ?
C12 C13 H13 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C14 H14 109.5 . . ?
C12 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C17 C15 C16 111.09(19) . . ?
C17 C15 Si1 112.68(15) . . ?
C16 C15 Si1 114.66(15) . . ?
C17 C15 H15 105.9 . . ?
C16 C15 H15 105.9 . . ?
Si1 C15 H15 105.9 . . ?
C15 C16 H16 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C17 H17 109.5 . . ?
C15 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C19 C18 C20 110.85(15) . . ?
C19 C18 C1 113.71(14) . . ?
C20 C18 C1 111.51(14) . . ?
C19 C18 H18 106.8 . . ?
C20 C18 H18 106.8 . . ?
C1 C18 H18 106.8 . . ?
O3 C19 C18 109.57(14) . . ?
O3 C19 H19 109.8 . . ?
C18 C19 H19 109.8 . . ?
O3 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
H19 C19 H19A 108.2 . . ?
C19 O3 H3 109.5 . . ?
C21 C20 C18 112.97(14) . . ?
C21 C20 H20 109.0 . . ?
C18 C20 H20 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C18 C20 H20A 109.0 . . ?
H20 C20 H20A 107.8 . . ?
C26 C21 C22 118.28(18) . . ?
C26 C21 C20 121.63(18) . . ?
C22 C21 C20 120.08(17) . . ?
C23 C22 C21 120.68(19) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.42(19) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.32(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.92(19) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C1 114.83(14) . . ?
C28 C27 H27 108.6 . . ?
C1 C27 H27 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C1 C27 H27A 108.6 . . ?
H27 C27 H27A 107.5 . . ?
C27 C28 C29 113.66(15) . . ?
C27 C28 H28 108.8 . . ?
C29 C28 H28 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
H28 C28 H28A 107.7 . . ?
C30 C29 C28 114.97(15) . . ?
C30 C29 H29 108.5 . . ?
C28 C29 H29 108.5 . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
H29 C29 H29A 107.5 . . ?
C29 C30 C31 112.69(17) . . ?
C29 C30 H30 109.1 . . ?
C31 C30 H30 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
H30 C30 H30A 107.8 . . ?
C30 C31 H31 109.5 . . ?
C30 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 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
C7 C1 N1 C2 47.0(2) . . . . ?
C27 C1 N1 C2 -74.3(2) . . . . ?
C18 C1 N1 C2 163.04(15) . . . . ?
C1 N1 C2 O1 -1.7(3) . . . . ?
C1 N1 C2 O2 178.98(15) . . . . ?
O1 C2 O2 C3 -2.1(3) . . . . ?
N1 C2 O2 C3 177.27(14) . . . . ?
C2 O2 C3 C5 -63.0(2) . . . . ?
C2 O2 C3 C4 178.35(16) . . . . ?
C2 O2 C3 C6 61.5(2) . . . . ?
C7 C8 Si1 C15 -113.5(9) . . . . ?
C7 C8 Si1 C9 4.2(9) . . . . ?
C7 C8 Si1 C12 121.5(9) . . . . ?
C8 Si1 C9 C11 55.49(17) . . . . ?
C15 Si1 C9 C11 171.27(15) . . . . ?
C12 Si1 C9 C11 -60.39(18) . . . . ?
C8 Si1 C9 C10 -67.82(18) . . . . ?
C15 Si1 C9 C10 47.97(18) . . . . ?
C12 Si1 C9 C10 176.30(16) . . . . ?
C8 Si1 C12 C14 40.86(18) . . . . ?
C15 Si1 C12 C14 -79.71(18) . . . . ?
C9 Si1 C12 C14 154.51(16) . . . . ?
C8 Si1 C12 C13 168.80(14) . . . . ?
C15 Si1 C12 C13 48.23(17) . . . . ?
C9 Si1 C12 C13 -77.55(17) . . . . ?
C8 Si1 C15 C17 -66.83(16) . . . . ?
C9 Si1 C15 C17 179.41(14) . . . . ?
C12 Si1 C15 C17 53.89(17) . . . . ?
C8 Si1 C15 C16 164.79(16) . . . . ?
C9 Si1 C15 C16 51.03(19) . . . . ?
C12 Si1 C15 C16 -74.49(19) . . . . ?
N1 C1 C18 C19 68.37(17) . . . . ?
C7 C1 C18 C19 -174.16(14) . . . . ?
C27 C1 C18 C19 -52.18(19) . . . . ?
N1 C1 C18 C20 -57.86(18) . . . . ?
C7 C1 C18 C20 59.62(18) . . . . ?
C27 C1 C18 C20 -178.41(14) . . . . ?
C20 C18 C19 O3 63.06(19) . . . . ?
C1 C18 C19 O3 -63.51(19) . . . . ?
C19 C18 C20 C21 69.00(19) . . . . ?
C1 C18 C20 C21 -163.22(15) . . . . ?
C18 C20 C21 C26 -97.4(2) . . . . ?
C18 C20 C21 C22 83.4(2) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C20 C21 C22 C23 179.23(19) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C20 C21 C26 C25 -179.50(17) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
N1 C1 C27 C28 -177.63(15) . . . . ?
C7 C1 C27 C28 61.54(19) . . . . ?
C18 C1 C27 C28 -58.9(2) . . . . ?
C1 C27 C28 C29 175.34(15) . . . . ?
C27 C28 C29 C30 65.8(2) . . . . ?
C28 C29 C30 C31 168.32(17) . . . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.029


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
