# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ssbtt221121sq
_database_code_depnum_ccdc_archive 'CCDC 2422992'
loop_
_audit_author_name
_audit_author_address
'Nathalie Gruber'
;University of Strasbourg
France
;
_audit_update_record             
;
2025-02-11 deposited with the CCDC.	2025-03-13 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         'C40 H26 N6 O4 Si, H2 O,solvent'
_chemical_formula_sum            'C40 H28 N6 O5 Si, solvent'
_chemical_formula_weight         700.77

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.1310(4)
_cell_length_b                   13.3101(4)
_cell_length_c                   23.5722(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.5970(10)
_cell_angle_gamma                90
_cell_volume                     3763.32(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7130
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35147
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8957
_reflns_number_gt                7487
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0686P)²+4.4493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8957
_refine_ls_number_parameters     475
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_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
Si1 Si 0.26759(4) 0.58501(4) 0.32703(2) 0.01923(13) Uani 1 1 d . . . . .
O1 O 0.36196(12) 0.49879(11) 0.36471(6) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.33518(17) 0.40622(15) 0.38173(9) 0.0223(4) Uani 1 1 d . . . . .
C2 C 0.38292(19) 0.37154(17) 0.43586(9) 0.0275(4) Uani 1 1 d . . . . .
H2 H 0.432541 0.413511 0.460289 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3583(2) 0.27664(19) 0.45396(10) 0.0329(5) Uani 1 1 d . . . . .
H3 H 0.391081 0.254150 0.490909 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2862(2) 0.21324(18) 0.41896(10) 0.0335(5) Uani 1 1 d . . . . .
H4 H 0.269193 0.148393 0.432099 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2396(2) 0.24559(17) 0.36493(10) 0.0284(5) Uani 1 1 d . . . . .
H5 H 0.190709 0.202630 0.340760 0.034 Uiso 1 1 calc R U . . .
C6 C 0.26431(17) 0.34185(16) 0.34557(9) 0.0236(4) Uani 1 1 d . . . . .
N1 N 0.20061(14) 0.48081(13) 0.28067(7) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.21407(17) 0.38183(16) 0.29018(9) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.17230(16) 0.33421(14) 0.24154(8) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.12831(16) 0.40188(14) 0.19999(8) 0.0279(4) Uani 1 1 d . . . . .
C8 C 0.14712(17) 0.49020(16) 0.22526(9) 0.0229(4) Uani 1 1 d . . . . .
C9 C 0.11767(17) 0.58763(16) 0.19947(9) 0.0236(4) Uani 1 1 d . . . . .
C10 C 0.07026(19) 0.59637(18) 0.14156(10) 0.0289(5) Uani 1 1 d . . . . .
H10 H 0.059282 0.537907 0.118290 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0396(2) 0.6886(2) 0.11826(10) 0.0351(5) Uani 1 1 d . . . . .
H11 H 0.007770 0.693921 0.079032 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0554(2) 0.77428(19) 0.15241(11) 0.0340(5) Uani 1 1 d . . . . .
H12 H 0.034198 0.838024 0.136211 0.041 Uiso 1 1 calc R U . . .
C13 C 0.10158(19) 0.76780(17) 0.20950(10) 0.0288(5) Uani 1 1 d . . . . .
H13 H 0.111365 0.826874 0.232317 0.035 Uiso 1 1 calc R U . . .
C14 C 0.13410(17) 0.67423(16) 0.23394(9) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.17532(12) 0.67165(11) 0.29004(6) 0.0233(3) Uani 1 1 d . . . . .
C15 C 0.18339(19) 0.23024(16) 0.22564(9) 0.0259(4) Uani 1 1 d . . . . .
C16 C 0.08981(19) 0.17798(18) 0.20111(10) 0.0293(5) Uani 1 1 d . . . . .
H16 H 0.019164 0.210114 0.194019 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1012(2) 0.07634(18) 0.18688(10) 0.0315(5) Uani 1 1 d . . . . .
H17 H 0.038100 0.038261 0.170625 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2067(2) 0.03220(18) 0.19697(10) 0.0355(5) Uani 1 1 d . . . . .
H18 H 0.214929 -0.036644 0.187848 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2991(2) 0.08708(19) 0.22002(12) 0.0373(5) Uani 1 1 d . . . . .
H19 H 0.370448 0.056144 0.226013 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2882(2) 0.18706(18) 0.23444(11) 0.0327(5) Uani 1 1 d . . . . .
H20 H 0.351659 0.225296 0.250094 0.039 Uiso 1 1 calc R U . . .
O3 O 0.17432(12) 0.56738(11) 0.37633(6) 0.0237(3) Uani 1 1 d . . . . .
C21 C 0.19877(18) 0.57265(17) 0.43384(9) 0.0257(4) Uani 1 1 d . . . . .
C22 C 0.1410(2) 0.50969(19) 0.46728(10) 0.0338(5) Uani 1 1 d . . . . .
H22 H 0.088544 0.462486 0.449056 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1600(2) 0.5160(2) 0.52640(11) 0.0416(6) Uani 1 1 d . . . . .
H23 H 0.120480 0.472949 0.548392 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2362(2) 0.5845(2) 0.55427(11) 0.0438(7) Uani 1 1 d . . . . .
H24 H 0.247884 0.588836 0.594960 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2947(2) 0.6463(2) 0.52223(10) 0.0368(6) Uani 1 1 d . . . . .
H25 H 0.347180 0.692950 0.540979 0.044 Uiso 1 1 calc R U . . .
C26 C 0.27686(19) 0.64040(17) 0.46226(9) 0.0268(4) Uani 1 1 d . . . . .
N4 N 0.33856(14) 0.68962(13) 0.37139(7) 0.0204(3) Uani 1 1 d . . . . .
C27 C 0.33874(18) 0.70470(16) 0.42872(9) 0.0242(4) Uani 1 1 d . . . . .
N5 N 0.40161(17) 0.78127(14) 0.44858(8) 0.0278(4) Uani 1 1 d . . . . .
N6 N 0.44335(16) 0.81561(14) 0.40065(7) 0.0247(4) Uani 1 1 d . . . . .
C28 C 0.40436(17) 0.76092(15) 0.35425(9) 0.0212(4) Uani 1 1 d . . . . .
C29 C 0.42351(17) 0.77115(16) 0.29510(9) 0.0220(4) Uani 1 1 d . . . . .
C30 C 0.46224(18) 0.86020(16) 0.27276(9) 0.0249(4) Uani 1 1 d . . . . .
H30 H 0.477360 0.917362 0.296796 0.030 Uiso 1 1 calc R U . . .
C31 C 0.47847(19) 0.86502(18) 0.21589(10) 0.0283(5) Uani 1 1 d . . . . .
H31 H 0.504756 0.925198 0.200859 0.034 Uiso 1 1 calc R U . . .
C32 C 0.45594(19) 0.78093(18) 0.18091(9) 0.0288(5) Uani 1 1 d . . . . .
H32 H 0.467494 0.784027 0.141972 0.035 Uiso 1 1 calc R U . . .
C33 C 0.41705(18) 0.69312(18) 0.20203(9) 0.0267(4) Uani 1 1 d . . . . .
H33 H 0.402366 0.636507 0.177517 0.032 Uiso 1 1 calc R U . . .
C34 C 0.39904(16) 0.68670(16) 0.25930(8) 0.0212(4) Uani 1 1 d . . . . .
O4 O 0.36259(12) 0.59990(11) 0.27816(6) 0.0214(3) Uani 1 1 d . . . . .
C35 C 0.5262(2) 0.89331(17) 0.40822(9) 0.0291(5) Uani 1 1 d . . . . .
C36 C 0.6330(2) 0.8707(2) 0.39958(12) 0.0423(6) Uani 1 1 d . . . . .
H36 H 0.651497 0.805451 0.387666 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7137(3) 0.9462(3) 0.40879(14) 0.0538(8) Uani 1 1 d . . . . .
H37 H 0.787647 0.933239 0.402008 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6857(3) 1.0402(3) 0.42786(12) 0.0529(8) Uani 1 1 d . . . . .
H38 H 0.741229 1.090854 0.434998 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5786(3) 1.0607(2) 0.43650(11) 0.0480(8) Uani 1 1 d . . . . .
H39 H 0.560329 1.125318 0.449452 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4965(2) 0.98685(19) 0.42630(10) 0.0367(6) Uani 1 1 d . . . . .
H40 H 0.421867 1.000542 0.431660 0.044 Uiso 1 1 calc R U . . .
O5 O 0.5693(3) 0.6031(2) 0.41104(16) 0.0894(9) Uani 1 1 d D . . . .
H5A H 0.518(3) 0.552(2) 0.3902(16) 0.081 Uiso 1 1 d D U . . .
H5B H 0.633(2) 0.560(2) 0.4281(16) 0.081 Uiso 1 1 d D 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
Si1 O2 1.7468(16) . ?
Si1 O3 1.7546(15) . ?
Si1 O4 1.7583(15) . ?
Si1 O1 1.7642(15) . ?
Si1 N4 1.8721(18) . ?
Si1 N1 1.8740(18) . ?
O1 C1 1.350(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.457(3) . ?
N1 C7 1.342(3) . ?
N1 C8 1.375(3) . ?
C7 N2 1.341(3) . ?
N2 N3 1.378(3) . ?
N2 C15 1.445(3) . ?
N3 C8 1.322(3) . ?
C8 C9 1.454(3) . ?
C9 C10 1.405(3) . ?
C9 C14 1.407(3) . ?
C10 C11 1.373(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(3) . ?
C13 H13 0.9500 . ?
C14 O2 1.342(2) . ?
C15 C16 1.382(3) . ?
C15 C20 1.383(3) . ?
C16 C17 1.406(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O3 C21 1.346(3) . ?
C21 C26 1.403(3) . ?
C21 C22 1.407(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.449(3) . ?
N4 C28 1.341(3) . ?
N4 C27 1.366(3) . ?
C27 N5 1.316(3) . ?
N5 N6 1.383(2) . ?
N6 C28 1.340(3) . ?
N6 C35 1.435(3) . ?
C28 C29 1.454(3) . ?
C29 C30 1.406(3) . ?
C29 C34 1.410(3) . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(3) . ?
C33 H33 0.9500 . ?
C34 O4 1.337(2) . ?
C35 C36 1.374(4) . ?
C35 C40 1.381(3) . ?
C36 C37 1.397(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O5 H5A 1.000(18) . ?
O5 H5B 1.001(18) . ?

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 O3 89.45(7) . . ?
O2 Si1 O4 91.85(7) . . ?
O3 Si1 O4 178.62(8) . . ?
O2 Si1 O1 179.26(8) . . ?
O3 Si1 O1 90.79(7) . . ?
O4 Si1 O1 87.91(7) . . ?
O2 Si1 N4 89.70(8) . . ?
O3 Si1 N4 91.01(7) . . ?
O4 Si1 N4 89.45(7) . . ?
O1 Si1 N4 89.60(7) . . ?
O2 Si1 N1 90.45(8) . . ?
O3 Si1 N1 91.20(7) . . ?
O4 Si1 N1 88.33(7) . . ?
O1 Si1 N1 90.25(7) . . ?
N4 Si1 N1 177.78(8) . . ?
C1 O1 Si1 125.18(13) . . ?
O1 C1 C2 119.15(19) . . ?
O1 C1 C6 121.85(18) . . ?
C2 C1 C6 118.94(19) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 C7 117.16(19) . . ?
C5 C6 C7 122.8(2) . . ?
C7 N1 C8 106.04(17) . . ?
C7 N1 Si1 126.70(15) . . ?
C8 N1 Si1 126.07(14) . . ?
N2 C7 N1 107.46(18) . . ?
N2 C7 C6 130.4(2) . . ?
N1 C7 C6 122.17(19) . . ?
C7 N2 N3 110.82(17) . . ?
C7 N2 C15 129.51(19) . . ?
N3 N2 C15 118.86(17) . . ?
C8 N3 N2 103.80(17) . . ?
N3 C8 N1 111.86(19) . . ?
N3 C8 C9 126.13(19) . . ?
N1 C8 C9 122.00(18) . . ?
C10 C9 C14 119.7(2) . . ?
C10 C9 C8 121.30(19) . . ?
C14 C9 C8 118.98(18) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O2 C14 C13 117.87(19) . . ?
O2 C14 C9 123.20(19) . . ?
C13 C14 C9 118.87(19) . . ?
C14 O2 Si1 128.69(14) . . ?
C16 C15 C20 122.2(2) . . ?
C16 C15 N2 119.2(2) . . ?
C20 C15 N2 118.6(2) . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 118.8(2) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C21 O3 Si1 126.41(13) . . ?
O3 C21 C26 123.08(19) . . ?
O3 C21 C22 118.7(2) . . ?
C26 C21 C22 118.2(2) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 C27 120.2(2) . . ?
C21 C26 C27 119.14(19) . . ?
C28 N4 C27 106.33(17) . . ?
C28 N4 Si1 127.08(14) . . ?
C27 N4 Si1 126.48(14) . . ?
N5 C27 N4 112.39(18) . . ?
N5 C27 C26 125.68(19) . . ?
N4 C27 C26 121.93(19) . . ?
C27 N5 N6 103.22(16) . . ?
C28 N6 N5 111.08(17) . . ?
C28 N6 C35 130.42(18) . . ?
N5 N6 C35 118.15(17) . . ?
N6 C28 N4 106.98(17) . . ?
N6 C28 C29 130.13(19) . . ?
N4 C28 C29 122.89(18) . . ?
C30 C29 C34 120.00(19) . . ?
C30 C29 C28 123.26(19) . . ?
C34 C29 C28 116.73(18) . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
O4 C34 C33 118.67(19) . . ?
O4 C34 C29 122.71(18) . . ?
C33 C34 C29 118.59(19) . . ?
C34 O4 Si1 126.67(13) . . ?
C36 C35 C40 122.6(2) . . ?
C36 C35 N6 118.8(2) . . ?
C40 C35 N6 118.5(2) . . ?
C35 C36 C37 118.3(3) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 118.4(3) . . ?
C35 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
H5A O5 H5B 101(2) . . ?

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
O3 Si1 O1 C1 49.16(16) . . . . ?
O4 Si1 O1 C1 -130.36(16) . . . . ?
N4 Si1 O1 C1 140.17(15) . . . . ?
N1 Si1 O1 C1 -42.04(16) . . . . ?
Si1 O1 C1 C2 -139.46(17) . . . . ?
Si1 O1 C1 C6 43.4(3) . . . . ?
O1 C1 C2 C3 -179.0(2) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
O1 C1 C6 C5 179.34(19) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
O1 C1 C6 C7 -4.4(3) . . . . ?
C2 C1 C6 C7 178.45(19) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C7 -177.2(2) . . . . ?
O2 Si1 N1 C7 -166.48(18) . . . . ?
O3 Si1 N1 C7 -77.03(18) . . . . ?
O4 Si1 N1 C7 101.67(18) . . . . ?
O1 Si1 N1 C7 13.77(18) . . . . ?
O2 Si1 N1 C8 27.77(17) . . . . ?
O3 Si1 N1 C8 117.23(17) . . . . ?
O4 Si1 N1 C8 -64.07(17) . . . . ?
O1 Si1 N1 C8 -151.98(17) . . . . ?
C8 N1 C7 N2 1.4(2) . . . . ?
Si1 N1 C7 N2 -166.65(14) . . . . ?
C8 N1 C7 C6 -177.57(19) . . . . ?
Si1 N1 C7 C6 14.4(3) . . . . ?
C1 C6 C7 N2 157.9(2) . . . . ?
C5 C6 C7 N2 -25.9(4) . . . . ?
C1 C6 C7 N1 -23.4(3) . . . . ?
C5 C6 C7 N1 152.8(2) . . . . ?
N1 C7 N2 N3 -1.6(2) . . . . ?
C6 C7 N2 N3 177.3(2) . . . . ?
N1 C7 N2 C15 167.8(2) . . . . ?
C6 C7 N2 C15 -13.3(4) . . . . ?
C7 N2 N3 C8 1.0(2) . . . . ?
C15 N2 N3 C8 -169.61(19) . . . . ?
N2 N3 C8 N1 -0.1(2) . . . . ?
N2 N3 C8 C9 179.3(2) . . . . ?
C7 N1 C8 N3 -0.8(2) . . . . ?
Si1 N1 C8 N3 167.35(15) . . . . ?
C7 N1 C8 C9 179.75(19) . . . . ?
Si1 N1 C8 C9 -12.1(3) . . . . ?
N3 C8 C9 C10 -4.0(3) . . . . ?
N1 C8 C9 C10 175.4(2) . . . . ?
N3 C8 C9 C14 174.1(2) . . . . ?
N1 C8 C9 C14 -6.6(3) . . . . ?
C14 C9 C10 C11 -0.1(3) . . . . ?
C8 C9 C10 C11 177.9(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 O2 -178.0(2) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C10 C9 C14 O2 177.65(19) . . . . ?
C8 C9 C14 O2 -0.4(3) . . . . ?
C10 C9 C14 C13 0.5(3) . . . . ?
C8 C9 C14 C13 -177.55(19) . . . . ?
C13 C14 O2 Si1 -153.62(16) . . . . ?
C9 C14 O2 Si1 29.2(3) . . . . ?
O3 Si1 O2 C14 -127.93(17) . . . . ?
O4 Si1 O2 C14 51.62(17) . . . . ?
N4 Si1 O2 C14 141.06(17) . . . . ?
N1 Si1 O2 C14 -36.73(17) . . . . ?
C7 N2 C15 C16 133.8(2) . . . . ?
N3 N2 C15 C16 -57.5(3) . . . . ?
C7 N2 C15 C20 -47.5(3) . . . . ?
N3 N2 C15 C20 121.1(2) . . . . ?
C20 C15 C16 C17 2.7(3) . . . . ?
N2 C15 C16 C17 -178.7(2) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C16 C15 C20 C19 -2.3(4) . . . . ?
N2 C15 C20 C19 179.1(2) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
O2 Si1 O3 C21 -128.64(17) . . . . ?
O1 Si1 O3 C21 50.66(17) . . . . ?
N4 Si1 O3 C21 -38.95(18) . . . . ?
N1 Si1 O3 C21 140.92(17) . . . . ?
Si1 O3 C21 C26 35.4(3) . . . . ?
Si1 O3 C21 C22 -146.71(18) . . . . ?
O3 C21 C22 C23 -177.0(2) . . . . ?
C26 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C24 C25 C26 C27 -179.6(3) . . . . ?
O3 C21 C26 C25 176.6(2) . . . . ?
C22 C21 C26 C25 -1.3(4) . . . . ?
O3 C21 C26 C27 -3.2(3) . . . . ?
C22 C21 C26 C27 178.9(2) . . . . ?
O2 Si1 N4 C28 -71.84(18) . . . . ?
O3 Si1 N4 C28 -161.29(18) . . . . ?
O4 Si1 N4 C28 20.02(18) . . . . ?
O1 Si1 N4 C28 107.93(18) . . . . ?
O2 Si1 N4 C27 112.38(18) . . . . ?
O3 Si1 N4 C27 22.94(18) . . . . ?
O4 Si1 N4 C27 -155.76(18) . . . . ?
O1 Si1 N4 C27 -67.85(18) . . . . ?
C28 N4 C27 N5 -0.4(3) . . . . ?
Si1 N4 C27 N5 176.12(15) . . . . ?
C28 N4 C27 C26 -179.3(2) . . . . ?
Si1 N4 C27 C26 -2.8(3) . . . . ?
C25 C26 C27 N5 -10.5(4) . . . . ?
C21 C26 C27 N5 169.3(2) . . . . ?
C25 C26 C27 N4 168.3(2) . . . . ?
C21 C26 C27 N4 -11.9(3) . . . . ?
N4 C27 N5 N6 -0.2(2) . . . . ?
C26 C27 N5 N6 178.7(2) . . . . ?
C27 N5 N6 C28 0.7(2) . . . . ?
C27 N5 N6 C35 -173.3(2) . . . . ?
N5 N6 C28 N4 -1.0(2) . . . . ?
C35 N6 C28 N4 172.0(2) . . . . ?
N5 N6 C28 C29 178.4(2) . . . . ?
C35 N6 C28 C29 -8.5(4) . . . . ?
C27 N4 C28 N6 0.8(2) . . . . ?
Si1 N4 C28 N6 -175.65(14) . . . . ?
C27 N4 C28 C29 -178.66(19) . . . . ?
Si1 N4 C28 C29 4.9(3) . . . . ?
N6 C28 C29 C30 -19.5(4) . . . . ?
N4 C28 C29 C30 159.8(2) . . . . ?
N6 C28 C29 C34 161.8(2) . . . . ?
N4 C28 C29 C34 -18.9(3) . . . . ?
C34 C29 C30 C31 -1.2(3) . . . . ?
C28 C29 C30 C31 -179.8(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 O4 -179.2(2) . . . . ?
C32 C33 C34 C29 -1.2(3) . . . . ?
C30 C29 C34 O4 179.62(19) . . . . ?
C28 C29 C34 O4 -1.6(3) . . . . ?
C30 C29 C34 C33 1.7(3) . . . . ?
C28 C29 C34 C33 -179.56(19) . . . . ?
C33 C34 O4 Si1 -143.13(16) . . . . ?
C29 C34 O4 Si1 38.9(3) . . . . ?
O2 Si1 O4 C34 47.96(16) . . . . ?
O1 Si1 O4 C34 -131.33(16) . . . . ?
N4 Si1 O4 C34 -41.72(16) . . . . ?
N1 Si1 O4 C34 138.36(16) . . . . ?
C28 N6 C35 C36 -60.6(3) . . . . ?
N5 N6 C35 C36 112.0(2) . . . . ?
C28 N6 C35 C40 122.1(3) . . . . ?
N5 N6 C35 C40 -65.3(3) . . . . ?
C40 C35 C36 C37 -0.9(4) . . . . ?
N6 C35 C36 C37 -178.1(2) . . . . ?
C35 C36 C37 C38 1.9(4) . . . . ?
C36 C37 C38 C39 -1.6(5) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C36 C35 C40 C39 -0.5(4) . . . . ?
N6 C35 C40 C39 176.7(2) . . . . ?
C38 C39 C40 C35 0.8(4) . . . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.063




