# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_K1516
_database_code_depnum_ccdc_archive 'CCDC 2455373'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Ovens'
;university of ottawa 
Canada
;
_audit_update_record             
;
2025-05-30 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C46 H42 N8 O10 Si'
_chemical_formula_moiety         'C46 H42 N8 O10 Si'
_chemical_formula_weight         894.96
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

#------------------------------------------------
_cell_length_a                   8.9117(7)
_cell_length_b                   21.0165(16)
_cell_length_c                   21.774(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4078.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3747
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.48

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.015
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_max          0.281

_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            19581
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         25.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000


#==========================================================================
# 8. REFINEMENT DATA

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_reflns_number_total             3793
_reflns_number_gt                2093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3793
_refine_ls_number_parameters     326
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1566
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+3.2905P] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.000000 0.000000 0.000000 0.0199(4) Uani 1 2 d S . P . .
O1 O 0.0664(3) 0.07022(13) 0.03312(11) 0.0243(7) Uani 1 1 d . . . . .
O2 O 0.0480(4) 0.06075(15) 0.13559(14) 0.0418(8) Uani 1 1 d . . . . .
O4 O 0.2842(5) 0.2303(2) -0.07279(18) 0.0806(13) Uani 1 1 d . . . . .
O5 O 0.2578(5) 0.29970(18) -0.18630(16) 0.0645(11) Uani 1 1 d D . . . .
N1 N 0.3453(4) -0.06365(16) -0.00079(14) 0.0254(8) Uani 1 1 d . . . . .
N2 N 0.1110(3) -0.05252(15) 0.05469(13) 0.0201(8) Uani 1 1 d . . . . .
N3 N -0.0717(4) -0.07160(15) 0.13433(14) 0.0229(8) Uani 1 1 d . . . . .
N4 N -0.1672(3) -0.00304(15) 0.05398(13) 0.0212(8) Uani 1 1 d . . . . .
C1 C 0.2548(4) -0.07560(19) 0.04582(17) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.2962(4) -0.11659(19) 0.09587(17) 0.0248(10) Uani 1 1 d . . . . .
C3 C 0.4276(5) -0.1499(2) 0.10832(19) 0.0284(10) Uani 1 1 d . . . . .
H3 H 0.512718 -0.147070 0.082180 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4287(5) -0.1875(2) 0.16045(19) 0.0320(11) Uani 1 1 d . . . . .
H4 H 0.515883 -0.211443 0.170129 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3047(5) -0.1908(2) 0.19896(18) 0.0313(11) Uani 1 1 d . . . . .
H5 H 0.309643 -0.216620 0.234693 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1750(5) -0.1577(2) 0.18685(18) 0.0285(10) Uani 1 1 d . . . . .
H6 H 0.089946 -0.160691 0.212988 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1739(4) -0.11972(19) 0.13467(17) 0.0236(9) Uani 1 1 d . . . . .
C8 C 0.0600(4) -0.07987(18) 0.10825(17) 0.0216(9) Uani 1 1 d . . . . .
C9 C -0.1744(4) -0.03495(19) 0.10941(17) 0.0229(9) Uani 1 1 d . . . . .
C10 C -0.3163(4) -0.02166(19) 0.13896(17) 0.0215(9) Uani 1 1 d . . . . .
C11 C -0.3723(5) -0.0388(2) 0.19635(18) 0.0277(10) Uani 1 1 d . . . . .
H11 H -0.316182 -0.064796 0.223624 0.033 Uiso 1 1 calc R U . . .
C12 C -0.5120(5) -0.0164(2) 0.21185(19) 0.0331(11) Uani 1 1 d . . . . .
H12 H -0.552125 -0.026339 0.251114 0.040 Uiso 1 1 calc R U . . .
C13 C -0.5958(5) 0.0203(2) 0.17164(19) 0.0338(11) Uani 1 1 d . . . . .
H13 H -0.693420 0.033789 0.183289 0.041 Uiso 1 1 calc R U . . .
C14 C -0.5397(5) 0.0375(2) 0.11490(19) 0.0307(11) Uani 1 1 d . . . . .
H14 H -0.596445 0.063066 0.087431 0.037 Uiso 1 1 calc R U . . .
C15 C -0.3979(4) 0.01610(19) 0.09960(17) 0.0230(9) Uani 1 1 d . . . . .
C16 C -0.3031(4) 0.02784(18) 0.04688(17) 0.0205(9) Uani 1 1 d . . . . .
C17 C 0.0705(5) 0.0923(2) 0.08964(19) 0.0304(10) Uani 1 1 d D . . . .
C19 C 0.2766(7) 0.2158(4) 0.0354(3) 0.086(2) Uani 1 1 d D . . . .
H19A H 0.364164 0.229147 0.060200 0.103 Uiso 0.177(7) 1 calc R U P A 1
H19B H 0.188601 0.231999 0.058250 0.103 Uiso 0.177(7) 1 calc R U P A 1
H19C H 0.342879 0.178914 0.027262 0.103 Uiso 0.823(7) 1 calc R U P A 2
H19D H 0.310326 0.236641 0.073717 0.103 Uiso 0.823(7) 1 calc R U P A 2
C20 C 0.2840(9) 0.2603(4) -0.0153(3) 0.092(2) Uani 1 1 d . . . . .
H20A H 0.197012 0.289509 -0.012996 0.110 Uiso 1 1 calc R U . . .
H20B H 0.376298 0.286211 -0.011320 0.110 Uiso 1 1 calc R U . . .
C21 C 0.1525(7) 0.2358(3) -0.1072(3) 0.0797(18) Uani 1 1 d . . . . .
H21A H 0.065546 0.232906 -0.079049 0.096 Uiso 1 1 calc R U . . .
H21B H 0.146593 0.199411 -0.135967 0.096 Uiso 1 1 calc R U . . .
C22 C 0.1404(8) 0.2959(3) -0.1430(3) 0.0796(18) Uani 1 1 d . . . . .
H22A H 0.042598 0.297248 -0.164513 0.096 Uiso 1 1 calc R U . . .
H22B H 0.145582 0.332768 -0.114813 0.096 Uiso 1 1 calc R U . . .
O3A O 0.270(3) 0.1522(8) 0.0484(11) 0.085(4) Uani 0.177(7) 1 d D U P A 1
C18A C 0.155(4) 0.1508(14) 0.0934(19) 0.058(5) Uani 0.177(7) 1 d D U P A 1
H18A H 0.086324 0.187380 0.087086 0.070 Uiso 0.177(7) 1 calc R U P A 1
H18B H 0.199577 0.154776 0.134811 0.070 Uiso 0.177(7) 1 calc R U P A 1
C23A C 0.2535(16) 0.3577(4) -0.2187(4) 0.063(3) Uani 0.81(2) 1 d D U P B 1
H23A H 0.331879 0.357762 -0.250278 0.095 Uiso 0.81(2) 1 calc R U P B 1
H23B H 0.270540 0.393007 -0.190159 0.095 Uiso 0.81(2) 1 calc R U P B 1
H23C H 0.155106 0.362633 -0.238225 0.095 Uiso 0.81(2) 1 calc R U P B 1
O3B O 0.1268(5) 0.1953(2) 0.04144(18) 0.0597(15) Uani 0.823(7) 1 d D U P A 2
C18B C 0.0963(11) 0.1619(3) 0.0967(4) 0.060(2) Uani 0.823(7) 1 d D U P A 2
H18C H 0.006447 0.180931 0.116158 0.072 Uiso 0.823(7) 1 calc R U P A 2
H18D H 0.181702 0.168232 0.125174 0.072 Uiso 0.823(7) 1 calc R U P A 2
C23B C 0.330(5) 0.336(2) -0.2339(13) 0.061(7) Uani 0.19(2) 1 d D U P B 2
H23D H 0.418799 0.313554 -0.248667 0.092 Uiso 0.19(2) 1 calc R U P B 2
H23E H 0.360132 0.377832 -0.217423 0.092 Uiso 0.19(2) 1 calc R U P B 2
H23F H 0.259809 0.342691 -0.268075 0.092 Uiso 0.19(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.746(3) 5 ?
Si1 O1 1.746(3) . ?
Si1 N4 1.899(3) . ?
Si1 N4 1.899(3) 5 ?
Si1 N2 1.901(3) . ?
Si1 N2 1.901(3) 5 ?
O1 C17 1.316(5) . ?
O2 C17 1.217(5) . ?
O4 C21 1.397(7) . ?
O4 C20 1.401(8) . ?
O5 C23A 1.409(7) . ?
O5 C22 1.410(7) . ?
O5 C23B 1.444(15) . ?
N1 C16 1.309(5) 5 ?
N1 C1 1.320(5) . ?
N2 C8 1.377(5) . ?
N2 C1 1.384(5) . ?
N3 C9 1.313(5) . ?
N3 C8 1.315(5) . ?
N4 C9 1.382(5) . ?
N4 C16 1.383(5) . ?
C1 C2 1.437(6) . ?
C2 C7 1.381(5) . ?
C2 C3 1.392(6) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.437(5) . ?
C9 C10 1.446(5) . ?
C10 C15 1.376(5) . ?
C10 C11 1.393(5) . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(5) . ?
C17 C18A 1.443(15) . ?
C17 C18B 1.488(7) . ?
C19 O3A 1.368(14) . ?
C19 O3B 1.409(7) . ?
C19 C20 1.449(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.488(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O3A C18A 1.420(15) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
O3B C18B 1.420(8) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 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
O1 Si1 O1 180.0 5 . ?
O1 Si1 N4 87.78(13) 5 . ?
O1 Si1 N4 92.22(13) . . ?
O1 Si1 N4 92.22(13) 5 5 ?
O1 Si1 N4 87.78(13) . 5 ?
N4 Si1 N4 180.0 . 5 ?
O1 Si1 N2 86.81(13) 5 . ?
O1 Si1 N2 93.18(13) . . ?
N4 Si1 N2 90.05(13) . . ?
N4 Si1 N2 89.95(13) 5 . ?
O1 Si1 N2 93.18(13) 5 5 ?
O1 Si1 N2 86.82(13) . 5 ?
N4 Si1 N2 89.95(13) . 5 ?
N4 Si1 N2 90.05(13) 5 5 ?
N2 Si1 N2 180.0 . 5 ?
C17 O1 Si1 133.9(3) . . ?
C21 O4 C20 116.2(5) . . ?
C23A O5 C22 111.3(7) . . ?
C22 O5 C23B 147(2) . . ?
C16 N1 C1 121.6(3) 5 . ?
C8 N2 C1 106.1(3) . . ?
C8 N2 Si1 126.9(3) . . ?
C1 N2 Si1 126.7(2) . . ?
C9 N3 C8 121.4(3) . . ?
C9 N4 C16 106.5(3) . . ?
C9 N4 Si1 126.4(3) . . ?
C16 N4 Si1 127.0(2) . . ?
N1 C1 N2 127.3(4) . . ?
N1 C1 C2 122.7(4) . . ?
N2 C1 C2 110.0(3) . . ?
C7 C2 C3 121.4(4) . . ?
C7 C2 C1 106.9(3) . . ?
C3 C2 C1 131.7(4) . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 117.0(4) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C2 C7 C6 121.5(4) . . ?
C2 C7 C8 106.6(3) . . ?
C6 C7 C8 131.9(4) . . ?
N3 C8 N2 127.2(4) . . ?
N3 C8 C7 122.3(3) . . ?
N2 C8 C7 110.4(3) . . ?
N3 C9 N4 127.8(4) . . ?
N3 C9 C10 122.6(4) . . ?
N4 C9 C10 109.6(3) . . ?
C15 C10 C11 121.2(4) . . ?
C15 C10 C9 107.2(3) . . ?
C11 C10 C9 131.5(4) . . ?
C12 C11 C10 117.2(4) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 117.5(4) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C10 C15 C14 121.4(4) . . ?
C10 C15 C16 106.5(3) . . ?
C14 C15 C16 132.0(4) . . ?
N1 C16 N4 127.3(3) 5 . ?
N1 C16 C15 122.6(4) 5 . ?
N4 C16 C15 110.0(3) . . ?
O2 C17 O1 124.9(4) . . ?
O2 C17 C18A 120.2(18) . . ?
O1 C17 C18A 111.6(15) . . ?
O2 C17 C18B 118.4(5) . . ?
O1 C17 C18B 116.6(5) . . ?
O3A C19 C20 142.4(12) . . ?
O3B C19 C20 108.2(6) . . ?
O3A C19 H19A 101.4 . . ?
C20 C19 H19A 101.4 . . ?
O3A C19 H19B 101.4 . . ?
C20 C19 H19B 101.4 . . ?
H19A C19 H19B 104.6 . . ?
O3B C19 H19C 110.1 . . ?
C20 C19 H19C 110.1 . . ?
O3B C19 H19D 110.1 . . ?
C20 C19 H19D 110.1 . . ?
H19C C19 H19D 108.4 . . ?
O4 C20 C19 112.9(7) . . ?
O4 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
O4 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
O4 C21 C22 114.3(6) . . ?
O4 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
O4 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
O5 C22 C21 110.2(5) . . ?
O5 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O5 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C19 O3A C18A 101.2(19) . . ?
O3A C18A C17 110.8(19) . . ?
O3A C18A H18A 109.5 . . ?
C17 C18A H18A 109.5 . . ?
O3A C18A H18B 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 108.1 . . ?
O5 C23A H23A 109.5 . . ?
O5 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O5 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C19 O3B C18B 114.3(6) . . ?
O3B C18B C17 115.3(6) . . ?
O3B C18B H18C 108.4 . . ?
C17 C18B H18C 108.4 . . ?
O3B C18B H18D 108.4 . . ?
C17 C18B H18D 108.4 . . ?
H18C C18B H18D 107.5 . . ?
O5 C23B H23D 109.5 . . ?
O5 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O5 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 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
N4 Si1 O1 C17 37.3(4) . . . . ?
N4 Si1 O1 C17 -142.7(4) 5 . . . ?
N2 Si1 O1 C17 -52.9(4) . . . . ?
N2 Si1 O1 C17 127.1(4) 5 . . . ?
O1 Si1 N4 C9 87.0(3) 5 . . . ?
O1 Si1 N4 C9 -93.0(3) . . . . ?
N2 Si1 N4 C9 0.2(3) . . . . ?
N2 Si1 N4 C9 -179.8(3) 5 . . . ?
O1 Si1 N4 C16 -95.5(3) 5 . . . ?
O1 Si1 N4 C16 84.5(3) . . . . ?
N2 Si1 N4 C16 177.7(3) . . . . ?
N2 Si1 N4 C16 -2.3(3) 5 . . . ?
C16 N1 C1 N2 -2.0(6) 5 . . . ?
C16 N1 C1 C2 177.7(4) 5 . . . ?
C8 N2 C1 N1 177.8(4) . . . . ?
Si1 N2 C1 N1 3.1(6) . . . . ?
C8 N2 C1 C2 -1.9(4) . . . . ?
Si1 N2 C1 C2 -176.6(3) . . . . ?
N1 C1 C2 C7 -178.0(4) . . . . ?
N2 C1 C2 C7 1.7(4) . . . . ?
N1 C1 C2 C3 1.3(7) . . . . ?
N2 C1 C2 C3 -179.0(4) . . . . ?
C7 C2 C3 C4 1.5(6) . . . . ?
C1 C2 C3 C4 -177.8(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C7 -1.1(6) . . . . ?
C3 C2 C7 C6 -1.9(6) . . . . ?
C1 C2 C7 C6 177.5(4) . . . . ?
C3 C2 C7 C8 179.8(4) . . . . ?
C1 C2 C7 C8 -0.8(4) . . . . ?
C5 C6 C7 C2 1.6(6) . . . . ?
C5 C6 C7 C8 179.5(4) . . . . ?
C9 N3 C8 N2 1.3(6) . . . . ?
C9 N3 C8 C7 180.0(4) . . . . ?
C1 N2 C8 N3 -179.8(4) . . . . ?
Si1 N2 C8 N3 -5.1(6) . . . . ?
C1 N2 C8 C7 1.4(4) . . . . ?
Si1 N2 C8 C7 176.1(3) . . . . ?
C2 C7 C8 N3 -179.2(4) . . . . ?
C6 C7 C8 N3 2.7(7) . . . . ?
C2 C7 C8 N2 -0.4(5) . . . . ?
C6 C7 C8 N2 -178.4(4) . . . . ?
C8 N3 C9 N4 3.2(6) . . . . ?
C8 N3 C9 C10 -175.8(4) . . . . ?
C16 N4 C9 N3 178.5(4) . . . . ?
Si1 N4 C9 N3 -3.6(6) . . . . ?
C16 N4 C9 C10 -2.3(4) . . . . ?
Si1 N4 C9 C10 175.6(2) . . . . ?
N3 C9 C10 C15 -178.0(4) . . . . ?
N4 C9 C10 C15 2.9(4) . . . . ?
N3 C9 C10 C11 4.0(7) . . . . ?
N4 C9 C10 C11 -175.2(4) . . . . ?
C15 C10 C11 C12 0.0(6) . . . . ?
C9 C10 C11 C12 177.8(4) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
C11 C12 C13 C14 -2.1(7) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C11 C10 C15 C14 -1.3(6) . . . . ?
C9 C10 C15 C14 -179.6(4) . . . . ?
C11 C10 C15 C16 176.2(4) . . . . ?
C9 C10 C15 C16 -2.1(4) . . . . ?
C13 C14 C15 C10 0.9(6) . . . . ?
C13 C14 C15 C16 -175.8(4) . . . . ?
C9 N4 C16 N1 -179.9(4) . . . 5 ?
Si1 N4 C16 N1 2.2(6) . . . 5 ?
C9 N4 C16 C15 1.0(4) . . . . ?
Si1 N4 C16 C15 -176.9(3) . . . . ?
C10 C15 C16 N1 -178.4(4) . . . 5 ?
C14 C15 C16 N1 -1.3(7) . . . 5 ?
C10 C15 C16 N4 0.8(4) . . . . ?
C14 C15 C16 N4 177.8(4) . . . . ?
Si1 O1 C17 O2 13.7(7) . . . . ?
Si1 O1 C17 C18A 173(2) . . . . ?
Si1 O1 C17 C18B -162.8(5) . . . . ?
C21 O4 C20 C19 107.7(7) . . . . ?
O3A C19 C20 O4 0(2) . . . . ?
O3B C19 C20 O4 -78.5(8) . . . . ?
C20 O4 C21 C22 83.3(7) . . . . ?
C23A O5 C22 C21 -177.0(6) . . . . ?
C23B O5 C22 C21 -178(3) . . . . ?
O4 C21 C22 O5 62.0(8) . . . . ?
C20 C19 O3A C18A -134(2) . . . . ?
C19 O3A C18A C17 148(3) . . . . ?
O2 C17 C18A O3A 130(3) . . . . ?
O1 C17 C18A O3A -31(4) . . . . ?
C20 C19 O3B C18B -167.7(6) . . . . ?
C19 O3B C18B C17 -108.4(7) . . . . ?
O2 C17 C18B O3B 178.0(6) . . . . ?
O1 C17 C18B O3B -5.3(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
C20 H20B O3B^b 0.99 2.36 3.244(9) 148.4 4 yes

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.074


