# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_17ECA001
_database_code_depnum_ccdc_archive 'CCDC 2192947'
loop_
_audit_author_name
_audit_author_address
'Antonio L Llamas-Saiz'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'relB82 - 17ECA001'
_chemical_formula_moiety         'C32 H47 N O5 Si'
_chemical_formula_sum            'C32 H47 N O5 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         553.79
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   7.7332(3)
_cell_length_b                   8.4891(4)
_cell_length_c                   24.0949(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.619(2)
_cell_angle_gamma                90
_cell_volume                     1574.18(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9346
_cell_measurement_theta_min      2.5452
_cell_measurement_theta_max      27.3651
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.887
_exptl_crystal_size_mid          0.738
_exptl_crystal_size_min          0.126
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600

_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'SIEMENS KFN MO 2K-90'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'κ--geometry diffractometer'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25016
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             7146
_reflns_number_gt                6355
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0849
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_number_reflns         7146
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.3617P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2459 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)

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'

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6044(3) 0.4266(3) 0.32384(10) 0.0186(5) Uani d . . . 1 . .
H H1 0.674748 0.354486 0.349984 0.022 Uiso calc U . R 1 . .
C C2 0.4124(3) 0.3956(3) 0.32804(10) 0.0176(5) Uani d . . . 1 . .
H H2 0.378018 0.445319 0.362943 0.021 Uiso calc U . R 1 . .
C C3 0.2811(3) 0.4431(3) 0.27915(10) 0.0164(5) Uani d . . . 1 . .
H H3 0.240888 0.553776 0.28404 0.02 Uiso calc U . R 1 . .
C C4 0.3493(3) 0.4233(3) 0.22173(9) 0.0153(5) Uani d . . . 1 . .
H H4 0.359524 0.307185 0.215827 0.018 Uiso calc U . R 1 . .
C C5 0.5342(3) 0.4897(3) 0.22156(10) 0.0168(5) Uani d . . . 1 . .
H H5 0.573696 0.463255 0.18438 0.02 Uiso calc U . R 1 . .
C C6 0.6570(3) 0.4032(3) 0.26537(10) 0.0198(5) Uani d . . . 1 . .
H H6A 0.656186 0.289272 0.256578 0.024 Uiso calc U . R 1 . .
H H6B 0.776889 0.442594 0.26374 0.024 Uiso calc U . R 1 . .
O O7 0.6378(2) 0.5854(2) 0.34078(7) 0.0223(4) Uani d . . . 1 . .
Si Si8 0.76384(9) 0.64038(8) 0.39641(3) 0.01836(16) Uani d . . . 1 . .
C C9 0.9878(4) 0.6707(4) 0.37695(16) 0.0466(9) Uani d . . . 1 . .
H H9A 1.032045 0.571602 0.363017 0.07 Uiso calc U . R 1 . .
H H9B 1.063098 0.705267 0.409766 0.07 Uiso calc U . R 1 . .
H H9C 0.986425 0.751309 0.347788 0.07 Uiso calc U . R 1 . .
C C10 0.7650(4) 0.4852(4) 0.45151(12) 0.0364(7) Uani d . . . 1 . .
H H10A 0.64538 0.453036 0.45585 0.055 Uiso calc U . R 1 . .
H H10B 0.818747 0.527445 0.486944 0.055 Uiso calc U . R 1 . .
H H10C 0.831497 0.393934 0.440632 0.055 Uiso calc U . R 1 . .
C C11 0.6660(4) 0.8283(4) 0.41947(12) 0.0332(7) Uani d . . . 1 . .
C C12 0.7744(7) 0.8936(6) 0.47090(18) 0.096(2) Uani d . . . 1 . .
H H12A 0.896257 0.901446 0.463273 0.144 Uiso calc U . R 1 . .
H H12B 0.76504 0.82297 0.502627 0.144 Uiso calc U . R 1 . .
H H12C 0.73123 0.998333 0.479714 0.144 Uiso calc U . R 1 . .
C C13 0.4773(5) 0.7992(6) 0.43091(18) 0.0692(13) Uani d . . . 1 . .
H H13A 0.423627 0.899272 0.440064 0.104 Uiso calc U . R 1 . .
H H13B 0.474647 0.726155 0.462299 0.104 Uiso calc U . R 1 . .
H H13C 0.412951 0.75367 0.397678 0.104 Uiso calc U . R 1 . .
C C14 0.6640(4) 0.9512(4) 0.37284(16) 0.0453(9) Uani d . . . 1 . .
H H14A 0.58579 0.916196 0.340748 0.068 Uiso calc U . R 1 . .
H H14B 0.78169 0.96367 0.361613 0.068 Uiso calc U . R 1 . .
H H14C 0.623373 1.052214 0.386322 0.068 Uiso calc U . R 1 . .
O O15 0.3863(2) 0.2293(2) 0.33098(8) 0.0222(4) Uani d . . . 1 . .
C C16 0.2051(3) 0.2032(3) 0.31953(11) 0.0218(6) Uani d . . . 1 . .
O O17 0.1409(2) 0.3340(2) 0.28477(7) 0.0193(4) Uani d . . . 1 . .
C C18 0.1151(4) 0.2087(4) 0.37278(12) 0.0321(7) Uani d . . . 1 . .
H H18A -0.010997 0.202894 0.363481 0.048 Uiso calc U . R 1 . .
H H18B 0.1446 0.307339 0.392606 0.048 Uiso calc U . R 1 . .
H H18C 0.153542 0.119294 0.396613 0.048 Uiso calc U . R 1 . .
C C19 0.1793(4) 0.0490(3) 0.28929(13) 0.0307(7) Uani d . . . 1 . .
H H19A 0.055918 0.035622 0.276464 0.046 Uiso calc U . R 1 . .
H H19B 0.217359 -0.037399 0.314561 0.046 Uiso calc U . R 1 . .
H H19C 0.247601 0.048174 0.257124 0.046 Uiso calc U . R 1 . .
N N20 0.2361(3) 0.4830(2) 0.17335(8) 0.0165(4) Uani d . . . 1 . .
C C21 0.1862(3) 0.3634(3) 0.13040(10) 0.0189(6) Uani d . . . 1 . .
H H21 0.115658 0.420972 0.099839 0.023 Uiso calc U . R 1 . .
C C22 0.0676(3) 0.2321(4) 0.14849(12) 0.0275(6) Uani d . . . 1 . .
H H22A 0.035696 0.161863 0.116866 0.041 Uiso calc U . R 1 . .
H H22B -0.037621 0.278659 0.161142 0.041 Uiso calc U . R 1 . .
H H22C 0.1291 0.171874 0.179037 0.041 Uiso calc U . R 1 . .
C C23 0.3464(3) 0.3066(3) 0.10497(9) 0.0176(5) Uani d . . . 1 . .
C C24 0.4149(3) 0.1557(3) 0.11240(10) 0.0235(6) Uani d . . . 1 . .
H H24 0.361706 0.082841 0.13537 0.028 Uiso calc U . R 1 . .
C C25 0.5597(4) 0.1102(3) 0.08673(11) 0.0295(7) Uani d . . . 1 . .
H H25 0.605372 0.006945 0.092504 0.035 Uiso calc U . R 1 . .
C C26 0.6378(4) 0.2137(4) 0.05290(11) 0.0289(7) Uani d . . . 1 . .
H H26 0.736071 0.181484 0.034998 0.035 Uiso calc U . R 1 . .
C C27 0.5726(4) 0.3646(3) 0.04508(11) 0.0264(6) Uani d . . . 1 . .
H H27 0.626292 0.436746 0.021972 0.032 Uiso calc U . R 1 . .
C C28 0.4289(3) 0.4100(3) 0.07108(10) 0.0223(6) Uani d . . . 1 . .
H H28 0.385273 0.514069 0.06573 0.027 Uiso calc U . R 1 . .
C C29 0.0907(3) 0.5881(3) 0.18283(10) 0.0187(5) Uani d . . . 1 . .
H H29A 0.126877 0.661977 0.213593 0.022 Uiso calc U . R 1 . .
H H29B -0.008264 0.525174 0.193759 0.022 Uiso calc U . R 1 . .
C C30 0.0351(3) 0.6799(3) 0.13027(10) 0.0181(5) Uani d . . . 1 . .
C C31 0.1483(3) 0.7874(3) 0.10989(11) 0.0223(6) Uani d . . . 1 . .
H H31 0.259908 0.803226 0.129296 0.027 Uiso calc U . R 1 . .
C C32 0.1009(4) 0.8717(3) 0.06165(11) 0.0250(6) Uani d . . . 1 . .
H H32 0.179774 0.945094 0.048308 0.03 Uiso calc U . R 1 . .
C C33 -0.0606(4) 0.8497(3) 0.03279(10) 0.0253(6) Uani d . . . 1 . .
H H33 -0.0931 0.907669 -0.000322 0.03 Uiso calc U . R 1 . .
C C34 -0.1746(4) 0.7426(4) 0.05255(11) 0.0250(6) Uani d . . . 1 . .
H H34 -0.285689 0.726387 0.03283 0.03 Uiso calc U . R 1 . .
C C35 -0.1273(3) 0.6588(3) 0.10107(10) 0.0216(6) Uani d . . . 1 . .
H H35 -0.206763 0.586122 0.114508 0.026 Uiso calc U . R 1 . .
C C36 0.5438(3) 0.6671(3) 0.22707(9) 0.0175(5) Uani d . . . 1 . .
O O37 0.4303(2) 0.7536(2) 0.23863(7) 0.0224(4) Uani d . . . 1 . .
O O38 0.7010(2) 0.7181(2) 0.21534(8) 0.0253(4) Uani d . . . 1 . .
C C39 0.7272(4) 0.8854(4) 0.21670(13) 0.0329(7) Uani d . . . 1 . .
H H39A 0.836217 0.910733 0.201123 0.049 Uiso calc U . R 1 . .
H H39B 0.732811 0.922547 0.255346 0.049 Uiso calc U . R 1 . .
H H39C 0.630336 0.937206 0.194564 0.049 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O7 . 1.425(3) ?
C1 C6 . 1.517(3) ?
C1 C2 . 1.521(3) ?
C1 H1 . 1.0 ?
C2 O15 . 1.429(3) ?
C2 C3 . 1.532(3) ?
C2 H2 . 1.0 ?
C3 O17 . 1.442(3) ?
C3 C4 . 1.537(3) ?
C3 H3 . 1.0 ?
C4 N20 . 1.477(3) ?
C4 C5 . 1.537(3) ?
C4 H4 . 1.0 ?
C5 C36 . 1.513(4) ?
C5 C6 . 1.536(3) ?
C5 H5 . 1.0 ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
O7 Si8 . 1.6460(18) ?
Si8 C9 . 1.856(3) ?
Si8 C10 . 1.870(3) ?
Si8 C11 . 1.873(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.530(5) ?
C11 C13 . 1.531(5) ?
C11 C14 . 1.532(5) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
O15 C16 . 1.419(3) ?
C16 O17 . 1.449(3) ?
C16 C19 . 1.502(4) ?
C16 C18 . 1.519(4) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
N20 C29 . 1.471(3) ?
N20 C21 . 1.474(3) ?
C21 C23 . 1.513(4) ?
C21 C22 . 1.533(4) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.392(4) ?
C23 C28 . 1.395(4) ?
C24 C25 . 1.386(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.378(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.383(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.383(4) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.513(3) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.387(4) ?
C30 C35 . 1.389(3) ?
C31 C32 . 1.384(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.381(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.383(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.387(4) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 O37 . 1.198(3) ?
C36 O38 . 1.346(3) ?
O38 C39 . 1.434(3) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 C1 C6 . . 109.4(2) ?
O7 C1 C2 . . 107.2(2) ?
C6 C1 C2 . . 113.0(2) ?
O7 C1 H1 . . 109.1 ?
C6 C1 H1 . . 109.1 ?
C2 C1 H1 . . 109.1 ?
O15 C2 C1 . . 108.5(2) ?
O15 C2 C3 . . 102.25(19) ?
C1 C2 C3 . . 118.8(2) ?
O15 C2 H2 . . 108.9 ?
C1 C2 H2 . . 108.9 ?
C3 C2 H2 . . 108.9 ?
O17 C3 C2 . . 101.92(19) ?
O17 C3 C4 . . 109.97(19) ?
C2 C3 C4 . . 113.8(2) ?
O17 C3 H3 . . 110.3 ?
C2 C3 H3 . . 110.3 ?
C4 C3 H3 . . 110.3 ?
N20 C4 C5 . . 110.58(19) ?
N20 C4 C3 . . 116.33(19) ?
C5 C4 C3 . . 111.31(19) ?
N20 C4 H4 . . 105.9 ?
C5 C4 H4 . . 105.9 ?
C3 C4 H4 . . 105.9 ?
C36 C5 C6 . . 113.2(2) ?
C36 C5 C4 . . 113.7(2) ?
C6 C5 C4 . . 109.6(2) ?
C36 C5 H5 . . 106.6 ?
C6 C5 H5 . . 106.6 ?
C4 C5 H5 . . 106.6 ?
C1 C6 C5 . . 111.8(2) ?
C1 C6 H6A . . 109.3 ?
C5 C6 H6A . . 109.3 ?
C1 C6 H6B . . 109.3 ?
C5 C6 H6B . . 109.3 ?
H6A C6 H6B . . 107.9 ?
C1 O7 Si8 . . 125.31(15) ?
O7 Si8 C9 . . 109.06(14) ?
O7 Si8 C10 . . 109.86(13) ?
C9 Si8 C10 . . 109.72(16) ?
O7 Si8 C11 . . 105.01(11) ?
C9 Si8 C11 . . 111.77(16) ?
C10 Si8 C11 . . 111.29(15) ?
Si8 C9 H9A . . 109.5 ?
Si8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si8 C10 H10A . . 109.5 ?
Si8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Si8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C13 . . 111.6(4) ?
C12 C11 C14 . . 108.2(3) ?
C13 C11 C14 . . 107.5(3) ?
C12 C11 Si8 . . 110.1(2) ?
C13 C11 Si8 . . 109.6(2) ?
C14 C11 Si8 . . 109.7(2) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 O15 C2 . . 106.63(19) ?
O15 C16 O17 . . 105.61(19) ?
O15 C16 C19 . . 108.2(2) ?
O17 C16 C19 . . 111.4(2) ?
O15 C16 C18 . . 110.9(2) ?
O17 C16 C18 . . 107.8(2) ?
C19 C16 C18 . . 112.7(2) ?
C3 O17 C16 . . 109.14(18) ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C29 N20 C21 . . 112.05(19) ?
C29 N20 C4 . . 119.24(18) ?
C21 N20 C4 . . 114.3(2) ?
N20 C21 C23 . . 109.56(19) ?
N20 C21 C22 . . 115.1(2) ?
C23 C21 C22 . . 114.8(2) ?
N20 C21 H21 . . 105.5 ?
C23 C21 H21 . . 105.5 ?
C22 C21 H21 . . 105.5 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C24 C23 C28 . . 117.7(2) ?
C24 C23 C21 . . 123.9(2) ?
C28 C23 C21 . . 118.4(2) ?
C25 C24 C23 . . 120.9(3) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C26 C25 C24 . . 120.4(3) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C25 C26 C27 . . 119.8(3) ?
C25 C26 H26 . . 120.1 ?
C27 C26 H26 . . 120.1 ?
C28 C27 C26 . . 119.6(3) ?
C28 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C27 C28 C23 . . 121.6(3) ?
C27 C28 H28 . . 119.2 ?
C23 C28 H28 . . 119.2 ?
N20 C29 C30 . . 109.97(19) ?
N20 C29 H29A . . 109.7 ?
C30 C29 H29A . . 109.7 ?
N20 C29 H29B . . 109.7 ?
C30 C29 H29B . . 109.7 ?
H29A C29 H29B . . 108.2 ?
C31 C30 C35 . . 118.4(2) ?
C31 C30 C29 . . 119.8(2) ?
C35 C30 C29 . . 121.7(2) ?
C32 C31 C30 . . 120.8(2) ?
C32 C31 H31 . . 119.6 ?
C30 C31 H31 . . 119.6 ?
C33 C32 C31 . . 120.4(3) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C32 C33 C34 . . 119.4(2) ?
C32 C33 H33 . . 120.3 ?
C34 C33 H33 . . 120.3 ?
C33 C34 C35 . . 120.2(2) ?
C33 C34 H34 . . 119.9 ?
C35 C34 H34 . . 119.9 ?
C34 C35 C30 . . 120.8(3) ?
C34 C35 H35 . . 119.6 ?
C30 C35 H35 . . 119.6 ?
O37 C36 O38 . . 123.3(2) ?
O37 C36 C5 . . 126.8(2) ?
O38 C36 C5 . . 109.8(2) ?
C36 O38 C39 . . 116.2(2) ?
O38 C39 H39A . . 109.5 ?
O38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
O38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 C1 C2 O15 . . . . -159.64(18) ?
C6 C1 C2 O15 . . . . 79.7(2) ?
O7 C1 C2 C3 . . . . 84.3(3) ?
C6 C1 C2 C3 . . . . -36.3(3) ?
O15 C2 C3 O17 . . . . 33.9(2) ?
C1 C2 C3 O17 . . . . 153.2(2) ?
O15 C2 C3 C4 . . . . -84.4(2) ?
C1 C2 C3 C4 . . . . 34.9(3) ?
O17 C3 C4 N20 . . . . 72.7(3) ?
C2 C3 C4 N20 . . . . -173.7(2) ?
O17 C3 C4 C5 . . . . -159.38(19) ?
C2 C3 C4 C5 . . . . -45.8(3) ?
N20 C4 C5 C36 . . . . 62.7(3) ?
C3 C4 C5 C36 . . . . -68.2(3) ?
N20 C4 C5 C6 . . . . -169.5(2) ?
C3 C4 C5 C6 . . . . 59.6(3) ?
O7 C1 C6 C5 . . . . -70.2(3) ?
C2 C1 C6 C5 . . . . 49.1(3) ?
C36 C5 C6 C1 . . . . 66.3(3) ?
C4 C5 C6 C1 . . . . -61.8(3) ?
C6 C1 O7 Si8 . . . . -122.19(19) ?
C2 C1 O7 Si8 . . . . 114.93(19) ?
C1 O7 Si8 C9 . . . . 91.3(2) ?
C1 O7 Si8 C10 . . . . -29.0(2) ?
C1 O7 Si8 C11 . . . . -148.8(2) ?
O7 Si8 C11 C12 . . . . -179.0(3) ?
C9 Si8 C11 C12 . . . . -60.9(4) ?
C10 Si8 C11 C12 . . . . 62.2(4) ?
O7 Si8 C11 C13 . . . . 57.8(3) ?
C9 Si8 C11 C13 . . . . 175.9(3) ?
C10 Si8 C11 C13 . . . . -61.0(3) ?
O7 Si8 C11 C14 . . . . -60.1(2) ?
C9 Si8 C11 C14 . . . . 58.1(3) ?
C10 Si8 C11 C14 . . . . -178.9(2) ?
C1 C2 O15 C16 . . . . -164.41(19) ?
C3 C2 O15 C16 . . . . -38.1(2) ?
C2 O15 C16 O17 . . . . 27.2(2) ?
C2 O15 C16 C19 . . . . 146.7(2) ?
C2 O15 C16 C18 . . . . -89.3(2) ?
C2 C3 O17 C16 . . . . -18.3(2) ?
C4 C3 O17 C16 . . . . 102.7(2) ?
O15 C16 O17 C3 . . . . -4.3(3) ?
C19 C16 O17 C3 . . . . -121.5(2) ?
C18 C16 O17 C3 . . . . 114.3(2) ?
C5 C4 N20 C29 . . . . -113.9(2) ?
C3 C4 N20 C29 . . . . 14.3(3) ?
C5 C4 N20 C21 . . . . 109.6(2) ?
C3 C4 N20 C21 . . . . -122.2(2) ?
C29 N20 C21 C23 . . . . 156.1(2) ?
C4 N20 C21 C23 . . . . -64.3(3) ?
C29 N20 C21 C22 . . . . -72.7(3) ?
C4 N20 C21 C22 . . . . 66.9(3) ?
N20 C21 C23 C24 . . . . 111.5(3) ?
C22 C21 C23 C24 . . . . -19.7(3) ?
N20 C21 C23 C28 . . . . -69.9(3) ?
C22 C21 C23 C28 . . . . 158.8(2) ?
C28 C23 C24 C25 . . . . -0.2(4) ?
C21 C23 C24 C25 . . . . 178.4(2) ?
C23 C24 C25 C26 . . . . -0.5(4) ?
C24 C25 C26 C27 . . . . 0.8(4) ?
C25 C26 C27 C28 . . . . -0.4(4) ?
C26 C27 C28 C23 . . . . -0.4(4) ?
C24 C23 C28 C27 . . . . 0.7(3) ?
C21 C23 C28 C27 . . . . -178.0(2) ?
C21 N20 C29 C30 . . . . -63.1(3) ?
C4 N20 C29 C30 . . . . 159.5(2) ?
N20 C29 C30 C31 . . . . -65.0(3) ?
N20 C29 C30 C35 . . . . 114.4(3) ?
C35 C30 C31 C32 . . . . 0.1(4) ?
C29 C30 C31 C32 . . . . 179.5(2) ?
C30 C31 C32 C33 . . . . -0.2(4) ?
C31 C32 C33 C34 . . . . 0.0(4) ?
C32 C33 C34 C35 . . . . 0.4(4) ?
C33 C34 C35 C30 . . . . -0.5(4) ?
C31 C30 C35 C34 . . . . 0.3(4) ?
C29 C30 C35 C34 . . . . -179.1(2) ?
C6 C5 C36 O37 . . . . -115.4(3) ?
C4 C5 C36 O37 . . . . 10.6(3) ?
C6 C5 C36 O38 . . . . 66.4(3) ?
C4 C5 C36 O38 . . . . -167.63(18) ?
O37 C36 O38 C39 . . . . -0.7(3) ?
C5 C36 O38 C39 . . . . 177.6(2) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
